Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9516. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da_endo_optimisedproductPM6.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 0.72072 0.37538 0. C 1.76265 1.30333 -0.02344 C 3.00308 0.99427 0.55532 C 3.19555 -0.26536 1.15399 C 2.14493 -1.1975 1.16693 C 0.91331 -0.87655 0.5956 H 4.06081 2.65377 1.45103 H -0.23864 0.62224 -0.45085 H 1.61094 2.27192 -0.49875 C 4.08897 2.02995 0.53175 C 4.51983 -0.60855 1.73268 H 2.29427 -2.17652 1.61847 H 0.10241 -1.60347 0.60774 H 4.69298 -0.07714 2.68709 O 5.43259 1.5296 0.48768 O 5.53923 -0.78596 -0.71743 H 4.01879 2.68727 -0.36075 H 4.62082 -1.6855 1.95346 S 5.81669 -0.09688 0.53798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4033 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.5008 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,11) 1.4854 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0891 estimate D2E/DX2 ! ! R13 R(7,10) 1.1113 estimate D2E/DX2 ! ! R14 R(10,15) 1.4344 estimate D2E/DX2 ! ! R15 R(10,17) 1.1107 estimate D2E/DX2 ! ! R16 R(11,14) 1.106 estimate D2E/DX2 ! ! R17 R(11,18) 1.104 estimate D2E/DX2 ! ! R18 R(11,19) 1.836 estimate D2E/DX2 ! ! R19 R(15,19) 1.672 estimate D2E/DX2 ! ! R20 R(16,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9468 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0238 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0279 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4403 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6391 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.92 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5556 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.759 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6816 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.698 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.6205 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6603 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2578 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.8762 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8647 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0993 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9526 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9472 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.8578 estimate D2E/DX2 ! ! A20 A(3,10,15) 115.9448 estimate D2E/DX2 ! ! A21 A(3,10,17) 112.0444 estimate D2E/DX2 ! ! A22 A(7,10,15) 104.1788 estimate D2E/DX2 ! ! A23 A(7,10,17) 109.3239 estimate D2E/DX2 ! ! A24 A(15,10,17) 103.9416 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.392 estimate D2E/DX2 ! ! A26 A(4,11,18) 112.6342 estimate D2E/DX2 ! ! A27 A(4,11,19) 108.1702 estimate D2E/DX2 ! ! A28 A(14,11,18) 106.3684 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.4838 estimate D2E/DX2 ! ! A30 A(18,11,19) 109.7173 estimate D2E/DX2 ! ! A31 A(10,15,19) 123.6134 estimate D2E/DX2 ! ! A32 A(11,19,15) 97.3776 estimate D2E/DX2 ! ! A33 A(11,19,16) 107.098 estimate D2E/DX2 ! ! A34 A(15,19,16) 112.9509 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4486 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2816 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9931 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.2767 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.061 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.5691 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6194 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.4524 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.8491 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.277 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.4215 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0718 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.2627 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.2086 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4569 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 91.668 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -149.8497 estimate D2E/DX2 ! ! D19 D(2,3,10,17) -30.7661 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -87.618 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 30.8644 estimate D2E/DX2 ! ! D22 D(4,3,10,17) 149.9479 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.3124 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2739 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.6293 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.957 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 74.0955 estimate D2E/DX2 ! ! D28 D(3,4,11,18) -166.4812 estimate D2E/DX2 ! ! D29 D(3,4,11,19) -45.0438 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -107.5863 estimate D2E/DX2 ! ! D31 D(5,4,11,18) 11.837 estimate D2E/DX2 ! ! D32 D(5,4,11,19) 133.2744 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.3193 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9495 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.267 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.3631 estimate D2E/DX2 ! ! D37 D(3,10,15,19) -3.099 estimate D2E/DX2 ! ! D38 D(7,10,15,19) 118.9957 estimate D2E/DX2 ! ! D39 D(17,10,15,19) -126.5238 estimate D2E/DX2 ! ! D40 D(4,11,19,15) 59.2813 estimate D2E/DX2 ! ! D41 D(4,11,19,16) -57.5399 estimate D2E/DX2 ! ! D42 D(14,11,19,15) -61.6817 estimate D2E/DX2 ! ! D43 D(14,11,19,16) -178.5029 estimate D2E/DX2 ! ! D44 D(18,11,19,15) -177.4957 estimate D2E/DX2 ! ! D45 D(18,11,19,16) 65.6831 estimate D2E/DX2 ! ! D46 D(10,15,19,11) -37.4699 estimate D2E/DX2 ! ! D47 D(10,15,19,16) 74.6643 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 0.720721 0.375375 0.000000 2 6 0 1.762647 1.303325 -0.023443 3 6 0 3.003085 0.994274 0.555324 4 6 0 3.195548 -0.265360 1.153988 5 6 0 2.144926 -1.197504 1.166931 6 6 0 0.913310 -0.876553 0.595603 7 1 0 4.060811 2.653767 1.451029 8 1 0 -0.238636 0.622238 -0.450854 9 1 0 1.610945 2.271924 -0.498753 10 6 0 4.088967 2.029950 0.531751 11 6 0 4.519835 -0.608547 1.732679 12 1 0 2.294266 -2.176519 1.618466 13 1 0 0.102406 -1.603472 0.607740 14 1 0 4.692978 -0.077145 2.687094 15 8 0 5.432590 1.529595 0.487678 16 8 0 5.539230 -0.785964 -0.717434 17 1 0 4.018792 2.687272 -0.360754 18 1 0 4.620818 -1.685498 1.953455 19 16 0 5.816695 -0.096879 0.537981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395439 0.000000 3 C 2.429116 1.403271 0.000000 4 C 2.804817 2.429058 1.407877 0.000000 5 C 2.421577 2.795939 2.431952 1.404588 0.000000 6 C 1.399699 2.420012 2.805134 2.427748 1.395100 7 H 4.295667 3.046197 2.162172 3.059120 4.310872 8 H 1.088383 2.156778 3.414610 3.893195 3.407353 9 H 2.153637 1.089549 2.163682 3.417650 3.885430 10 C 3.790179 2.499598 1.500773 2.540438 3.820891 11 C 4.289935 3.786992 2.501146 1.485394 2.511401 12 H 3.406999 3.884302 3.418570 2.163464 1.088419 13 H 2.160439 3.406503 3.894223 3.414156 2.156245 14 H 4.817061 4.223689 2.923717 2.151310 3.171540 15 O 4.875630 3.712267 2.488702 2.944519 4.325181 16 O 5.008138 4.371422 3.349805 3.044026 3.904036 17 H 4.043796 2.668198 2.176488 3.419095 4.575662 18 H 4.824307 4.583703 3.428266 2.165025 2.643255 19 S 5.146008 4.325630 3.017833 2.697825 3.884436 6 7 8 9 10 6 C 0.000000 7 H 4.806420 0.000000 8 H 2.160654 5.121476 0.000000 9 H 3.405469 3.154251 2.478852 0.000000 10 C 4.305419 1.111311 4.655675 2.694640 0.000000 11 C 3.791015 3.306467 5.378261 4.662407 2.930792 12 H 2.154809 5.145909 4.304732 4.973750 4.700668 13 H 1.089093 5.874027 2.488115 4.303337 5.394460 14 H 4.393094 3.063555 5.886992 5.016640 3.074115 15 O 5.121044 2.018313 5.819531 4.016101 1.434441 16 O 4.809512 4.326627 5.952968 4.982963 3.404864 17 H 4.822809 1.812580 4.732671 2.447302 1.110658 18 H 4.030356 4.404005 5.892422 5.543812 4.013560 19 S 4.965319 3.388634 6.177537 4.937041 2.740161 11 12 13 14 15 11 C 0.000000 12 H 2.724837 0.000000 13 H 4.665731 2.480766 0.000000 14 H 1.106017 3.362017 5.265619 0.000000 15 O 2.637196 4.986285 6.183962 2.822423 0.000000 16 O 2.659642 4.233186 5.655392 3.579019 2.612562 17 H 3.936487 5.527003 5.889528 4.169641 2.014666 18 H 1.103976 2.401284 4.715265 1.769246 3.625507 19 S 1.836016 4.230822 5.909974 2.425246 1.671970 16 17 18 19 16 O 0.000000 17 H 3.808191 0.000000 18 H 2.964168 4.983886 0.000000 19 S 1.458730 3.433901 2.440778 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 2.950319 0.449872 0.443631 2 6 0 1.859765 1.302840 0.269308 3 6 0 0.635819 0.804597 -0.202796 4 6 0 0.509707 -0.567471 -0.492010 5 6 0 1.609209 -1.421637 -0.306644 6 6 0 2.823674 -0.914008 0.155622 7 1 0 -0.513412 2.155272 -1.439701 8 1 0 3.896507 0.843581 0.810098 9 1 0 1.960494 2.361543 0.506202 10 6 0 -0.504459 1.759981 -0.401107 11 6 0 -0.796115 -1.103211 -0.954836 12 1 0 1.511487 -2.484848 -0.518043 13 1 0 3.672702 -1.581025 0.298323 14 1 0 -1.001192 -0.816262 -2.003110 15 8 0 -1.818851 1.214333 -0.221486 16 8 0 -1.795639 -0.762713 1.486211 17 1 0 -0.466789 2.608353 0.314719 18 1 0 -0.839423 -2.205784 -0.919924 19 16 0 -2.114498 -0.397473 0.110413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9723247 0.7880780 0.6593163 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 344.5144393123 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) = -0.772106192508E-01 A.U. after 22 cycles NFock= 21 Conv=0.47D-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 -1.06660 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86485 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60550 -0.57989 -0.56729 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52638 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44767 -0.43997 -0.40670 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32351 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11515 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194255 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111176 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.860710 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010977 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609076 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846210 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807105 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585869 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675178 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853564 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810780 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.777238 Mulliken charges: 1 1 C -0.164424 2 C -0.125247 3 C -0.111288 4 C 0.100503 5 C -0.194255 6 C -0.111176 7 H 0.139290 8 H 0.149907 9 H 0.147115 10 C -0.010977 11 C -0.609076 12 H 0.153790 13 H 0.145570 14 H 0.192895 15 O -0.585869 16 O -0.675178 17 H 0.146436 18 H 0.189220 19 S 1.222762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014517 2 C 0.021868 3 C -0.111288 4 C 0.100503 5 C -0.040464 6 C 0.034395 10 C 0.274749 11 C -0.226961 15 O -0.585869 16 O -0.675178 19 S 1.222762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6191 Y= 0.1580 Z= -3.7724 Tot= 3.8261 N-N= 3.445144393123D+02 E-N=-6.173509254201D+02 KE=-3.445372584879D+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 -0.000033845 0.000034234 0.000064127 2 6 -0.000027961 -0.000038687 -0.000017659 3 6 0.000026937 0.000000030 -0.000070127 4 6 -0.000020484 -0.000043332 -0.000045107 5 6 -0.000042610 0.000026919 0.000032701 6 6 -0.000058190 0.000034698 0.000098586 7 1 0.000021305 -0.000100024 -0.000211895 8 1 0.000001032 0.000004975 0.000010977 9 1 -0.000001971 -0.000005498 -0.000002831 10 6 0.000134838 0.000025094 -0.000184031 11 6 -0.000014420 -0.000082808 -0.000065742 12 1 -0.000003203 0.000005034 0.000004600 13 1 0.000002436 0.000013733 0.000014281 14 1 -0.000004889 -0.000022315 -0.000015937 15 8 -0.000218085 0.000118265 0.000248090 16 8 0.000108703 0.000198050 -0.000021761 17 1 0.000058532 -0.000154219 0.000128202 18 1 -0.000001930 0.000006031 -0.000017939 19 16 0.000073805 -0.000020178 0.000051465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248090 RMS 0.000082172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262094 RMS 0.000093472 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 --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05770 0.06619 0.07164 Eigenvalues --- 0.08011 0.09315 0.10239 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21051 0.21781 0.22000 0.22649 0.23133 Eigenvalues --- 0.24053 0.24654 0.31305 0.32462 0.32530 Eigenvalues --- 0.33025 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37456 0.39570 0.40418 Eigenvalues --- 0.41477 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92145 RFO step: Lambda=-2.12201001D-05 EMin= 1.07607697D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687226 RMS(Int)= 0.00002364 Iteration 2 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63700 0.00000 0.00000 -0.00006 -0.00006 2.63694 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R4 2.65180 0.00003 0.00000 0.00012 0.00012 2.65192 R5 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R6 2.66050 -0.00002 0.00000 0.00021 0.00021 2.66072 R7 2.83605 0.00001 0.00000 0.00005 0.00005 2.83610 R8 2.65429 0.00003 0.00000 0.00012 0.00012 2.65440 R9 2.80699 0.00007 0.00000 0.00039 0.00039 2.80738 R10 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63634 R11 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05681 R12 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R13 2.10007 -0.00023 0.00000 -0.00071 -0.00071 2.09936 R14 2.71070 -0.00023 0.00000 -0.00075 -0.00075 2.70995 R15 2.09884 -0.00020 0.00000 -0.00061 -0.00061 2.09823 R16 2.09007 -0.00003 0.00000 -0.00008 -0.00008 2.08999 R17 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R18 3.46957 0.00010 0.00000 0.00050 0.00050 3.47007 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75660 -0.00010 0.00000 -0.00010 -0.00010 2.75650 A1 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09335 A2 2.09481 0.00000 0.00000 0.00004 0.00004 2.09486 A3 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A4 2.10208 0.00001 0.00000 0.00028 0.00028 2.10236 A5 2.08810 -0.00001 0.00000 -0.00016 -0.00016 2.08794 A6 2.09300 0.00000 0.00000 -0.00011 -0.00011 2.09289 A7 2.08664 0.00000 0.00000 -0.00016 -0.00016 2.08648 A8 2.07274 0.00007 0.00000 -0.00060 -0.00060 2.07213 A9 2.12374 -0.00007 0.00000 0.00071 0.00070 2.12445 A10 2.08912 -0.00001 0.00000 -0.00025 -0.00025 2.08887 A11 2.08777 -0.00007 0.00000 0.00100 0.00099 2.08876 A12 2.10592 0.00008 0.00000 -0.00063 -0.00063 2.10529 A13 2.09889 0.00001 0.00000 0.00031 0.00031 2.09920 A14 2.09223 0.00000 0.00000 -0.00014 -0.00014 2.09209 A15 2.09203 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A16 2.09613 0.00000 0.00000 -0.00009 -0.00009 2.09603 A17 2.09357 0.00000 0.00000 0.00004 0.00004 2.09361 A18 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A19 1.93483 -0.00010 0.00000 -0.00091 -0.00090 1.93393 A20 2.02362 0.00023 0.00000 0.00175 0.00174 2.02536 A21 1.95554 0.00004 0.00000 0.00049 0.00049 1.95603 A22 1.81826 -0.00017 0.00000 -0.00132 -0.00131 1.81695 A23 1.90806 0.00001 0.00000 -0.00019 -0.00019 1.90787 A24 1.81412 -0.00003 0.00000 0.00006 0.00007 1.81419 A25 1.94416 -0.00007 0.00000 -0.00112 -0.00112 1.94304 A26 1.96584 -0.00005 0.00000 -0.00012 -0.00012 1.96572 A27 1.88793 0.00022 0.00000 0.00290 0.00290 1.89082 A28 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A29 1.89340 -0.00018 0.00000 -0.00163 -0.00163 1.89177 A30 1.91493 0.00005 0.00000 0.00035 0.00035 1.91528 A31 2.15746 0.00002 0.00000 0.00045 0.00044 2.15790 A32 1.69956 -0.00009 0.00000 0.00057 0.00056 1.70012 A33 1.86921 0.00026 0.00000 0.00175 0.00175 1.87096 A34 1.97137 -0.00016 0.00000 -0.00118 -0.00118 1.97018 D1 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D2 3.12906 0.00002 0.00000 0.00172 0.00172 3.13077 D3 3.14147 -0.00006 0.00000 -0.00240 -0.00240 3.13907 D4 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D5 0.00106 -0.00002 0.00000 -0.00083 -0.00083 0.00024 D6 -3.13407 0.00000 0.00000 -0.00045 -0.00045 -3.13452 D7 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D8 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00013 D9 0.00790 0.00008 0.00000 0.00297 0.00297 0.01087 D10 -3.12151 0.00013 0.00000 0.00769 0.00769 -3.11382 D11 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12963 D12 0.02481 0.00005 0.00000 0.00407 0.00406 0.02887 D13 -0.00125 -0.00003 0.00000 -0.00134 -0.00134 -0.00259 D14 3.11127 0.00001 0.00000 0.00341 0.00341 3.11468 D15 3.12778 -0.00008 0.00000 -0.00621 -0.00621 3.12157 D16 -0.04288 -0.00004 0.00000 -0.00146 -0.00146 -0.04434 D17 1.59991 -0.00009 0.00000 -0.01042 -0.01042 1.58949 D18 -2.61537 -0.00022 0.00000 -0.01161 -0.01161 -2.62698 D19 -0.53697 -0.00006 0.00000 -0.00986 -0.00986 -0.54683 D20 -1.52922 -0.00003 0.00000 -0.00559 -0.00559 -1.53481 D21 0.53868 -0.00017 0.00000 -0.00678 -0.00678 0.53190 D22 2.61708 -0.00001 0.00000 -0.00503 -0.00503 2.61205 D23 -0.00545 -0.00004 0.00000 -0.00136 -0.00136 -0.00681 D24 3.12892 0.00002 0.00000 0.00178 0.00178 3.13070 D25 -3.11767 -0.00008 0.00000 -0.00618 -0.00618 -3.12385 D26 0.01670 -0.00002 0.00000 -0.00304 -0.00304 0.01366 D27 1.29321 0.00007 0.00000 0.00600 0.00600 1.29921 D28 -2.90564 0.00002 0.00000 0.00447 0.00447 -2.90118 D29 -0.78616 0.00020 0.00000 0.00684 0.00684 -0.77932 D30 -1.87774 0.00011 0.00000 0.01080 0.01080 -1.86694 D31 0.20659 0.00006 0.00000 0.00927 0.00927 0.21586 D32 2.32608 0.00024 0.00000 0.01164 0.01164 2.33772 D33 0.00557 0.00007 0.00000 0.00245 0.00245 0.00803 D34 3.14071 0.00005 0.00000 0.00207 0.00207 -3.14040 D35 -3.12880 0.00000 0.00000 -0.00069 -0.00069 -3.12949 D36 0.00634 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D37 -0.05409 0.00021 0.00000 0.00857 0.00857 -0.04552 D38 2.07687 0.00010 0.00000 0.00752 0.00752 2.08438 D39 -2.20826 0.00004 0.00000 0.00682 0.00682 -2.20144 D40 1.03465 -0.00014 0.00000 -0.00478 -0.00479 1.02987 D41 -1.00426 -0.00001 0.00000 -0.00425 -0.00425 -1.00852 D42 -1.07655 -0.00007 0.00000 -0.00418 -0.00418 -1.08073 D43 -3.11546 0.00006 0.00000 -0.00365 -0.00365 -3.11911 D44 -3.09788 -0.00003 0.00000 -0.00284 -0.00284 -3.10072 D45 1.14639 0.00010 0.00000 -0.00231 -0.00231 1.14408 D46 -0.65397 -0.00001 0.00000 -0.00279 -0.00279 -0.65676 D47 1.30314 0.00019 0.00000 -0.00090 -0.00090 1.30224 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.035946 0.001800 NO RMS Displacement 0.006871 0.001200 NO Predicted change in Energy=-1.064245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718342 0.376685 0.002900 2 6 0 1.762553 1.301853 -0.026202 3 6 0 3.003936 0.991740 0.550118 4 6 0 3.196090 -0.267935 1.149060 5 6 0 2.143578 -1.197976 1.165906 6 6 0 0.910160 -0.874655 0.599849 7 1 0 4.053095 2.655796 1.445226 8 1 0 -0.242298 0.625429 -0.444158 9 1 0 1.610828 2.270618 -0.501154 10 6 0 4.088389 2.028999 0.528683 11 6 0 4.519551 -0.612197 1.729534 12 1 0 2.291996 -2.176371 1.619074 13 1 0 0.097402 -1.599378 0.616847 14 1 0 4.688071 -0.085339 2.687242 15 8 0 5.433534 1.533012 0.496118 16 8 0 5.558252 -0.776932 -0.715377 17 1 0 4.022597 2.682994 -0.366197 18 1 0 4.621051 -1.689970 1.945941 19 16 0 5.822803 -0.092086 0.545072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395407 0.000000 3 C 2.429338 1.403334 0.000000 4 C 2.805076 2.429095 1.407990 0.000000 5 C 2.421454 2.795612 2.431927 1.404649 0.000000 6 C 1.399640 2.419855 2.805317 2.428006 1.395090 7 H 4.288966 3.040534 2.161258 3.061107 4.309969 8 H 1.088376 2.156771 3.414791 3.893449 3.407274 9 H 2.153505 1.089544 2.163666 3.417677 3.885107 10 C 3.789962 2.499231 1.500801 2.541058 3.821219 11 C 4.290494 3.787774 2.502144 1.485603 2.511187 12 H 3.406832 3.883978 3.418546 2.163429 1.088415 13 H 2.160398 3.406373 3.894392 3.414360 2.156253 14 H 4.814344 4.224422 2.926382 2.150664 3.166523 15 O 4.879897 3.715153 2.489747 2.945489 4.327901 16 O 5.027075 4.382196 3.354729 3.052050 3.921288 17 H 4.046405 2.670383 2.176612 3.418640 4.576022 18 H 4.824688 4.583816 3.428550 2.165114 2.643556 19 S 5.154535 4.330711 3.020053 2.700991 3.891674 6 7 8 9 10 6 C 0.000000 7 H 4.801748 0.000000 8 H 2.160639 5.112979 0.000000 9 H 3.405273 3.146654 2.478703 0.000000 10 C 4.305509 1.110933 4.655242 2.693929 0.000000 11 C 3.791144 3.313336 5.378834 4.663396 2.933234 12 H 2.154706 5.146021 4.304608 4.973436 4.701183 13 H 1.089077 5.868579 2.488150 4.303167 5.394522 14 H 4.387806 3.075649 5.883825 5.018549 3.080491 15 O 5.125284 2.016697 5.824336 4.018918 1.434043 16 O 4.831576 4.326353 5.973822 4.991554 3.403150 17 H 4.824663 1.811884 4.735924 2.450489 1.110336 18 H 4.030808 4.411233 5.892861 5.544004 4.015356 19 S 4.974885 3.390133 6.186991 4.941427 2.739975 11 12 13 14 15 11 C 0.000000 12 H 2.724122 0.000000 13 H 4.665619 2.480650 0.000000 14 H 1.105977 3.354784 5.258621 0.000000 15 O 2.637917 4.988970 6.188760 2.824146 0.000000 16 O 2.661508 4.251648 5.680855 3.579571 2.611344 17 H 3.936665 5.527179 5.891709 4.174927 2.014147 18 H 1.103961 2.401651 4.715730 1.768859 3.626256 19 S 1.836283 4.238434 5.920921 2.424161 1.671787 16 17 18 19 16 O 0.000000 17 H 3.801480 0.000000 18 H 2.965568 4.982664 0.000000 19 S 1.458675 3.431067 2.441286 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 2.954911 0.451536 0.440428 2 6 0 1.862015 1.302305 0.270340 3 6 0 0.637239 0.802086 -0.197689 4 6 0 0.511721 -0.570817 -0.483733 5 6 0 1.613215 -1.423025 -0.300728 6 6 0 2.829281 -0.912790 0.154378 7 1 0 -0.504200 2.154417 -1.438395 8 1 0 3.902225 0.847390 0.801616 9 1 0 1.962539 2.361697 0.504196 10 6 0 -0.501967 1.757812 -0.400671 11 6 0 -0.793167 -1.109437 -0.946517 12 1 0 1.516597 -2.486514 -0.511211 13 1 0 3.680206 -1.578152 0.293338 14 1 0 -0.993624 -0.830088 -1.997691 15 8 0 -1.818000 1.213775 -0.231669 16 8 0 -1.812380 -0.753009 1.486133 17 1 0 -0.468576 2.605068 0.316190 18 1 0 -0.836661 -2.211737 -0.904406 19 16 0 -2.118434 -0.395889 0.105362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9769486 0.7855905 0.6573524 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 344.4152603005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001473 0.000728 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) = -0.772267417594E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.000006442 0.000004397 -0.000017910 2 6 -0.000023283 0.000087199 0.000163799 3 6 0.000050147 -0.000150143 0.000101473 4 6 0.000059639 0.000052334 -0.000008951 5 6 -0.000027409 0.000082720 0.000169155 6 6 0.000002513 -0.000041220 -0.000032733 7 1 -0.000040098 0.000079564 0.000000086 8 1 0.000002562 0.000002669 -0.000003965 9 1 0.000027838 -0.000021978 -0.000076319 10 6 0.000099695 -0.000058499 -0.000287155 11 6 -0.000011985 0.000057472 -0.000309435 12 1 0.000019932 -0.000027955 -0.000050126 13 1 -0.000001988 0.000008079 0.000021017 14 1 -0.000006906 0.000012505 0.000061643 15 8 -0.000088495 0.000007471 0.000295328 16 8 -0.000010085 0.000130143 0.000043067 17 1 -0.000031752 -0.000086599 -0.000047939 18 1 0.000010467 -0.000004273 -0.000103283 19 16 -0.000024350 -0.000133885 0.000082247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309435 RMS 0.000093211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177658 RMS 0.000056890 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= -1.61D-05 DEPred=-1.06D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.0454D-01 1.1227D-01 Trust test= 1.51D+00 RLast= 3.74D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01714 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05850 0.06598 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15036 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21108 0.21692 0.22000 0.22644 0.23618 Eigenvalues --- 0.24407 0.24777 0.31305 0.32503 0.32657 Eigenvalues --- 0.33033 0.33245 0.34529 0.34875 0.34919 Eigenvalues --- 0.34999 0.35003 0.37600 0.39527 0.40650 Eigenvalues --- 0.41477 0.44349 0.45286 0.45804 0.46259 Eigenvalues --- 0.92104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.43094420D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08474 -1.08474 Iteration 1 RMS(Cart)= 0.01382705 RMS(Int)= 0.00010874 Iteration 2 RMS(Cart)= 0.00012916 RMS(Int)= 0.00002386 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63686 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R4 2.65192 -0.00002 0.00013 -0.00004 0.00008 2.65200 R5 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R6 2.66072 -0.00015 0.00023 -0.00030 -0.00008 2.66063 R7 2.83610 -0.00003 0.00006 -0.00010 -0.00005 2.83605 R8 2.65440 -0.00002 0.00013 -0.00004 0.00008 2.65449 R9 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80714 R10 2.63634 0.00000 -0.00002 -0.00004 -0.00006 2.63628 R11 2.05681 0.00001 -0.00001 0.00004 0.00003 2.05684 R12 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R13 2.09936 0.00005 -0.00078 0.00040 -0.00038 2.09898 R14 2.70995 -0.00007 -0.00082 -0.00047 -0.00129 2.70866 R15 2.09823 -0.00001 -0.00066 0.00002 -0.00064 2.09759 R16 2.08999 0.00006 -0.00008 0.00038 0.00030 2.09029 R17 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R18 3.47007 -0.00018 0.00055 -0.00171 -0.00115 3.46892 R19 3.15922 -0.00002 -0.00038 -0.00040 -0.00077 3.15845 R20 2.75650 -0.00010 -0.00011 -0.00020 -0.00032 2.75618 A1 2.09335 -0.00002 -0.00012 -0.00016 -0.00028 2.09307 A2 2.09486 0.00000 0.00005 0.00002 0.00007 2.09493 A3 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A4 2.10236 -0.00001 0.00030 0.00028 0.00057 2.10293 A5 2.08794 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A6 2.09289 0.00000 -0.00012 -0.00019 -0.00031 2.09258 A7 2.08648 0.00002 -0.00018 -0.00009 -0.00025 2.08622 A8 2.07213 -0.00005 -0.00065 -0.00175 -0.00235 2.06979 A9 2.12445 0.00003 0.00076 0.00184 0.00252 2.12697 A10 2.08887 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A11 2.08876 -0.00002 0.00107 0.00168 0.00268 2.09144 A12 2.10529 -0.00001 -0.00068 -0.00152 -0.00216 2.10313 A13 2.09920 -0.00001 0.00033 0.00034 0.00066 2.09986 A14 2.09209 0.00000 -0.00015 -0.00018 -0.00033 2.09176 A15 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A16 2.09603 -0.00002 -0.00010 -0.00020 -0.00030 2.09573 A17 2.09361 0.00001 0.00004 0.00015 0.00019 2.09380 A18 2.09352 0.00001 0.00005 0.00005 0.00010 2.09363 A19 1.93393 -0.00006 -0.00098 -0.00101 -0.00197 1.93196 A20 2.02536 0.00004 0.00189 0.00147 0.00326 2.02863 A21 1.95603 -0.00003 0.00053 -0.00083 -0.00028 1.95576 A22 1.81695 -0.00003 -0.00142 -0.00016 -0.00156 1.81540 A23 1.90787 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A24 1.81419 0.00006 0.00007 0.00064 0.00074 1.81493 A25 1.94304 -0.00004 -0.00122 -0.00053 -0.00173 1.94130 A26 1.96572 -0.00005 -0.00013 -0.00122 -0.00133 1.96439 A27 1.89082 0.00015 0.00314 0.00351 0.00661 1.89743 A28 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A29 1.89177 -0.00007 -0.00177 -0.00066 -0.00242 1.88934 A30 1.91528 -0.00004 0.00038 -0.00144 -0.00104 1.91425 A31 2.15790 -0.00002 0.00048 0.00031 0.00068 2.15858 A32 1.70012 -0.00002 0.00061 0.00036 0.00090 1.70102 A33 1.87096 0.00005 0.00189 0.00050 0.00240 1.87336 A34 1.97018 -0.00011 -0.00128 -0.00199 -0.00326 1.96692 D1 -0.00973 0.00000 -0.00206 0.00104 -0.00102 -0.01075 D2 3.13077 -0.00004 0.00186 -0.00341 -0.00156 3.12922 D3 3.13907 0.00001 -0.00260 0.00156 -0.00104 3.13803 D4 -0.00361 -0.00003 0.00132 -0.00290 -0.00158 -0.00519 D5 0.00024 -0.00001 -0.00090 -0.00055 -0.00144 -0.00121 D6 -3.13452 0.00000 -0.00048 -0.00051 -0.00099 -3.13551 D7 3.13462 -0.00002 -0.00035 -0.00106 -0.00142 3.13320 D8 -0.00013 -0.00001 0.00006 -0.00102 -0.00096 -0.00110 D9 0.01087 0.00001 0.00322 0.00000 0.00323 0.01410 D10 -3.11382 0.00000 0.00834 -0.00041 0.00791 -3.10590 D11 -3.12963 0.00005 -0.00071 0.00447 0.00377 -3.12586 D12 0.02887 0.00004 0.00441 0.00405 0.00845 0.03732 D13 -0.00259 -0.00002 -0.00145 -0.00154 -0.00299 -0.00558 D14 3.11468 -0.00004 0.00370 -0.00149 0.00222 3.11690 D15 3.12157 -0.00001 -0.00674 -0.00114 -0.00788 3.11369 D16 -0.04434 -0.00003 -0.00159 -0.00109 -0.00267 -0.04701 D17 1.58949 -0.00007 -0.01130 -0.01306 -0.02435 1.56514 D18 -2.62698 -0.00013 -0.01260 -0.01301 -0.02562 -2.65261 D19 -0.54683 -0.00003 -0.01070 -0.01173 -0.02244 -0.56927 D20 -1.53481 -0.00008 -0.00606 -0.01347 -0.01953 -1.55433 D21 0.53190 -0.00014 -0.00736 -0.01342 -0.02080 0.51110 D22 2.61205 -0.00005 -0.00546 -0.01214 -0.01761 2.59444 D23 -0.00681 0.00001 -0.00148 0.00204 0.00056 -0.00626 D24 3.13070 -0.00003 0.00193 -0.00215 -0.00022 3.13048 D25 -3.12385 0.00004 -0.00671 0.00194 -0.00475 -3.12860 D26 0.01366 0.00000 -0.00330 -0.00225 -0.00554 0.00813 D27 1.29921 0.00008 0.00650 0.01010 0.01660 1.31581 D28 -2.90118 0.00007 0.00485 0.00917 0.01402 -2.88715 D29 -0.77932 0.00010 0.00742 0.00900 0.01644 -0.76288 D30 -1.86694 0.00005 0.01171 0.01017 0.02188 -1.84506 D31 0.21586 0.00005 0.01005 0.00924 0.01930 0.23516 D32 2.33772 0.00008 0.01263 0.00907 0.02172 2.35944 D33 0.00803 0.00000 0.00266 -0.00100 0.00167 0.00970 D34 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D35 -3.12949 0.00004 -0.00075 0.00319 0.00245 -3.12704 D36 0.00527 0.00003 -0.00116 0.00315 0.00200 0.00726 D37 -0.04552 0.00015 0.00930 0.01791 0.02722 -0.01830 D38 2.08438 0.00008 0.00815 0.01741 0.02555 2.10993 D39 -2.20144 0.00012 0.00740 0.01757 0.02497 -2.17646 D40 1.02987 -0.00007 -0.00519 -0.00489 -0.01011 1.01976 D41 -1.00852 0.00004 -0.00462 -0.00303 -0.00765 -1.01617 D42 -1.08073 -0.00007 -0.00453 -0.00593 -0.01047 -1.09119 D43 -3.11911 0.00005 -0.00396 -0.00407 -0.00801 -3.12712 D44 -3.10072 -0.00006 -0.00308 -0.00504 -0.00813 -3.10885 D45 1.14408 0.00006 -0.00250 -0.00317 -0.00567 1.13841 D46 -0.65676 0.00000 -0.00302 -0.00870 -0.01169 -0.66845 D47 1.30224 0.00001 -0.00097 -0.00857 -0.00954 1.29270 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058116 0.001800 NO RMS Displacement 0.013822 0.001200 NO Predicted change in Energy=-1.612887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714816 0.379221 0.008620 2 6 0 1.762285 1.300374 -0.027822 3 6 0 3.005120 0.988341 0.544426 4 6 0 3.196640 -0.271296 1.143549 5 6 0 2.140738 -1.197397 1.167505 6 6 0 0.905122 -0.871066 0.608081 7 1 0 4.036364 2.666959 1.429246 8 1 0 -0.246994 0.630294 -0.434586 9 1 0 1.612135 2.267816 -0.506021 10 6 0 4.087306 2.027910 0.522192 11 6 0 4.518993 -0.620423 1.723308 12 1 0 2.288575 -2.175919 1.620631 13 1 0 0.089801 -1.592672 0.631871 14 1 0 4.680933 -0.106775 2.689471 15 8 0 5.434904 1.539577 0.516866 16 8 0 5.589005 -0.755816 -0.711687 17 1 0 4.030743 2.669208 -0.382036 18 1 0 4.620628 -1.700860 1.925580 19 16 0 5.832815 -0.083189 0.559286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395365 0.000000 3 C 2.429734 1.403378 0.000000 4 C 2.805475 2.428916 1.407947 0.000000 5 C 2.421155 2.794797 2.431632 1.404694 0.000000 6 C 1.399566 2.419556 2.805608 2.428478 1.395061 7 H 4.276050 3.026886 2.159660 3.069218 4.312210 8 H 1.088370 2.156773 3.415100 3.893841 3.407113 9 H 2.153330 1.089570 2.163539 3.417430 3.884303 10 C 3.788881 2.497508 1.500774 2.542777 3.822062 11 C 4.290828 3.788846 2.503936 1.485472 2.509564 12 H 3.406470 3.883168 3.418216 2.163280 1.088432 13 H 2.160428 3.406188 3.894658 3.414718 2.156268 14 H 4.811781 4.228742 2.934084 2.149434 3.155697 15 O 4.887123 3.720488 2.491680 2.946492 4.331960 16 O 5.056172 4.397656 3.361007 3.065954 3.951823 17 H 4.048706 2.673027 2.176131 3.416094 4.574256 18 H 4.822535 4.581845 3.427718 2.164016 2.641592 19 S 5.168266 4.339143 3.023948 2.706689 3.904205 6 7 8 9 10 6 C 0.000000 7 H 4.795478 0.000000 8 H 2.160696 5.095982 0.000000 9 H 3.404948 3.127532 2.478497 0.000000 10 C 4.305546 1.110732 4.653484 2.690956 0.000000 11 C 3.790332 3.335609 5.379167 4.664939 2.939847 12 H 2.154493 5.152171 4.304400 4.972625 4.702572 13 H 1.089050 5.861367 2.488441 4.302984 5.394505 14 H 4.378707 3.114039 5.881112 5.026666 3.099415 15 O 5.132099 2.014781 5.832326 4.023703 1.433359 16 O 4.867631 4.325469 6.004746 5.000015 3.395098 17 H 4.825285 1.811291 4.739089 2.454822 1.109996 18 H 4.028567 4.434586 5.890536 5.542030 4.019658 19 S 4.990520 3.398144 6.201687 4.947348 2.739511 11 12 13 14 15 11 C 0.000000 12 H 2.721190 0.000000 13 H 4.664144 2.480409 0.000000 14 H 1.106133 3.338735 5.245960 0.000000 15 O 2.638180 4.992253 6.196316 2.828279 0.000000 16 O 2.663167 4.283602 5.722475 3.579627 2.608049 17 H 3.936055 5.524588 5.892593 4.190821 2.013891 18 H 1.103896 2.399406 4.713150 1.768692 3.626010 19 S 1.835673 4.250601 5.938520 2.421792 1.671378 16 17 18 19 16 O 0.000000 17 H 3.777253 0.000000 18 H 2.964125 4.977001 0.000000 19 S 1.458507 3.421877 2.439879 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 2.961923 0.455355 0.434849 2 6 0 1.865286 1.302113 0.269222 3 6 0 0.639336 0.797666 -0.191268 4 6 0 0.515363 -0.576709 -0.470621 5 6 0 1.620743 -1.424846 -0.291836 6 6 0 2.838644 -0.909968 0.152926 7 1 0 -0.486636 2.160459 -1.431878 8 1 0 3.910137 0.855128 0.789279 9 1 0 1.963625 2.362138 0.501256 10 6 0 -0.498566 1.754047 -0.398237 11 6 0 -0.787962 -1.123112 -0.928240 12 1 0 1.525426 -2.489524 -0.496925 13 1 0 3.692508 -1.572439 0.287384 14 1 0 -0.981888 -0.863621 -1.985873 15 8 0 -1.817076 1.210654 -0.254108 16 8 0 -1.839165 -0.730942 1.487051 17 1 0 -0.473947 2.594305 0.326642 18 1 0 -0.830517 -2.224446 -0.866269 19 16 0 -2.124836 -0.394185 0.097004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9854671 0.7816143 0.6542337 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 344.2760231844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003187 0.001193 0.000249 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) = -0.772498683728E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019308 -0.000000027 -0.000065763 2 6 -0.000060398 0.000117712 0.000029644 3 6 0.000108341 -0.000339006 0.000337618 4 6 0.000015579 0.000244121 -0.000055313 5 6 -0.000043385 -0.000062542 0.000017693 6 6 0.000034204 -0.000079115 -0.000081971 7 1 0.000010755 0.000235338 0.000175090 8 1 -0.000000895 0.000004870 0.000004341 9 1 -0.000008331 0.000018231 -0.000010438 10 6 0.000063989 -0.000062628 -0.000390749 11 6 0.000189451 0.000196865 -0.000252064 12 1 -0.000009635 -0.000020062 0.000009902 13 1 -0.000006117 0.000005991 0.000021741 14 1 -0.000031136 0.000032233 0.000137253 15 8 0.000061070 0.000057857 0.000517724 16 8 -0.000152902 -0.000113241 -0.000054889 17 1 -0.000128411 0.000020981 -0.000266302 18 1 0.000041240 -0.000140250 -0.000087144 19 16 -0.000102728 -0.000117329 0.000013628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517724 RMS 0.000145705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307228 RMS 0.000085328 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= -2.31D-05 DEPred=-1.61D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.0454D-01 2.6939D-01 Trust test= 1.43D+00 RLast= 8.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00163 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04610 0.06182 0.06624 0.07171 Eigenvalues --- 0.07859 0.09401 0.10324 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21223 0.21712 0.22000 0.22642 0.23692 Eigenvalues --- 0.24557 0.25801 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33420 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35615 0.38711 0.39712 0.40818 Eigenvalues --- 0.41477 0.44525 0.45346 0.45805 0.46263 Eigenvalues --- 0.92347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46779526D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78912 -0.76248 -0.02665 Iteration 1 RMS(Cart)= 0.01698257 RMS(Int)= 0.00019165 Iteration 2 RMS(Cart)= 0.00022172 RMS(Int)= 0.00006108 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63686 0.00001 -0.00006 -0.00005 -0.00011 2.63675 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R4 2.65200 0.00008 0.00007 0.00044 0.00049 2.65250 R5 2.05899 0.00002 0.00004 0.00008 0.00012 2.05911 R6 2.66063 -0.00018 -0.00006 -0.00009 -0.00019 2.66044 R7 2.83605 0.00008 -0.00004 0.00073 0.00065 2.83670 R8 2.65449 0.00009 0.00007 0.00049 0.00055 2.65503 R9 2.80714 -0.00006 -0.00018 0.00035 0.00019 2.80732 R10 2.63628 0.00000 -0.00004 -0.00005 -0.00008 2.63621 R11 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R12 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R13 2.09898 0.00028 -0.00032 0.00058 0.00026 2.09924 R14 2.70866 0.00008 -0.00104 -0.00040 -0.00146 2.70720 R15 2.09759 0.00024 -0.00052 0.00056 0.00003 2.09762 R16 2.09029 0.00013 0.00023 0.00048 0.00071 2.09100 R17 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08657 R18 3.46892 -0.00031 -0.00090 -0.00149 -0.00235 3.46657 R19 3.15845 0.00013 -0.00062 0.00002 -0.00058 3.15786 R20 2.75618 0.00013 -0.00025 0.00016 -0.00009 2.75609 A1 2.09307 0.00000 -0.00023 -0.00006 -0.00028 2.09279 A2 2.09493 0.00000 0.00006 0.00000 0.00006 2.09499 A3 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A4 2.10293 -0.00002 0.00046 0.00027 0.00069 2.10361 A5 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08726 A6 2.09258 0.00001 -0.00025 -0.00004 -0.00027 2.09231 A7 2.08622 0.00002 -0.00020 -0.00021 -0.00037 2.08585 A8 2.06979 -0.00017 -0.00187 -0.00190 -0.00361 2.06617 A9 2.12697 0.00016 0.00201 0.00213 0.00393 2.13090 A10 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08797 A11 2.09144 0.00002 0.00214 0.00128 0.00327 2.09471 A12 2.10313 -0.00005 -0.00172 -0.00112 -0.00272 2.10041 A13 2.09986 -0.00002 0.00053 0.00027 0.00077 2.10062 A14 2.09176 0.00002 -0.00027 0.00000 -0.00025 2.09151 A15 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09105 A16 2.09573 -0.00001 -0.00024 -0.00013 -0.00036 2.09537 A17 2.09380 0.00001 0.00015 0.00008 0.00023 2.09404 A18 2.09363 0.00000 0.00008 0.00005 0.00013 2.09376 A19 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A20 2.02863 -0.00015 0.00262 0.00083 0.00317 2.03180 A21 1.95576 -0.00010 -0.00020 -0.00094 -0.00109 1.95467 A22 1.81540 0.00001 -0.00126 -0.00132 -0.00251 1.81289 A23 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90759 A24 1.81493 0.00016 0.00059 0.00126 0.00195 1.81688 A25 1.94130 0.00001 -0.00140 -0.00031 -0.00170 1.93960 A26 1.96439 0.00001 -0.00106 -0.00062 -0.00164 1.96275 A27 1.89743 -0.00007 0.00529 0.00140 0.00660 1.90403 A28 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A29 1.88934 0.00009 -0.00196 0.00038 -0.00157 1.88777 A30 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A31 2.15858 -0.00008 0.00055 -0.00061 -0.00036 2.15822 A32 1.70102 0.00012 0.00072 -0.00005 0.00051 1.70153 A33 1.87336 -0.00019 0.00194 -0.00009 0.00186 1.87522 A34 1.96692 0.00002 -0.00261 -0.00072 -0.00330 1.96362 D1 -0.01075 0.00002 -0.00086 -0.00083 -0.00170 -0.01244 D2 3.12922 -0.00002 -0.00118 0.00076 -0.00043 3.12879 D3 3.13803 0.00002 -0.00089 -0.00161 -0.00250 3.13553 D4 -0.00519 -0.00002 -0.00121 -0.00002 -0.00124 -0.00643 D5 -0.00121 0.00001 -0.00116 -0.00010 -0.00126 -0.00246 D6 -3.13551 -0.00001 -0.00079 -0.00122 -0.00200 -3.13751 D7 3.13320 0.00001 -0.00113 0.00068 -0.00045 3.13275 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00119 -0.00229 D9 0.01410 -0.00003 0.00263 0.00097 0.00361 0.01771 D10 -3.10590 -0.00010 0.00645 -0.00014 0.00629 -3.09962 D11 -3.12586 0.00001 0.00296 -0.00063 0.00234 -3.12352 D12 0.03732 -0.00005 0.00678 -0.00174 0.00501 0.04234 D13 -0.00558 0.00001 -0.00239 -0.00019 -0.00258 -0.00815 D14 3.11690 -0.00004 0.00184 -0.00060 0.00125 3.11815 D15 3.11369 0.00008 -0.00638 0.00091 -0.00545 3.10824 D16 -0.04701 0.00002 -0.00215 0.00050 -0.00163 -0.04864 D17 1.56514 0.00000 -0.01949 -0.01236 -0.03182 1.53332 D18 -2.65261 -0.00002 -0.02053 -0.01349 -0.03405 -2.68666 D19 -0.56927 -0.00001 -0.01797 -0.01193 -0.02993 -0.59920 D20 -1.55433 -0.00006 -0.01556 -0.01347 -0.02901 -1.58334 D21 0.51110 -0.00009 -0.01659 -0.01460 -0.03124 0.47986 D22 2.59444 -0.00007 -0.01403 -0.01304 -0.02712 2.56732 D23 -0.00626 0.00001 0.00040 -0.00073 -0.00034 -0.00659 D24 3.13048 -0.00001 -0.00013 0.00118 0.00104 3.13152 D25 -3.12860 0.00007 -0.00392 -0.00034 -0.00424 -3.13285 D26 0.00813 0.00004 -0.00445 0.00157 -0.00286 0.00527 D27 1.31581 0.00005 0.01326 0.00762 0.02087 1.33668 D28 -2.88715 0.00009 0.01119 0.00722 0.01843 -2.86872 D29 -0.76288 -0.00003 0.01316 0.00645 0.01965 -0.74322 D30 -1.84506 0.00000 0.01755 0.00721 0.02475 -1.82031 D31 0.23516 0.00004 0.01548 0.00681 0.02231 0.25747 D32 2.35944 -0.00008 0.01745 0.00604 0.02353 2.38297 D33 0.00970 -0.00003 0.00138 0.00088 0.00227 0.01197 D34 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D35 -3.12704 0.00000 0.00192 -0.00103 0.00089 -3.12615 D36 0.00726 0.00002 0.00155 0.00008 0.00163 0.00890 D37 -0.01830 0.00008 0.02171 0.02063 0.04235 0.02405 D38 2.10993 0.00011 0.02036 0.02019 0.04051 2.15044 D39 -2.17646 0.00019 0.01989 0.02035 0.04025 -2.13622 D40 1.01976 0.00004 -0.00811 -0.00141 -0.00957 1.01018 D41 -1.01617 0.00003 -0.00615 -0.00058 -0.00675 -1.02292 D42 -1.09119 0.00001 -0.00837 -0.00208 -0.01047 -1.10166 D43 -3.12712 0.00000 -0.00642 -0.00126 -0.00765 -3.13476 D44 -3.10885 -0.00003 -0.00649 -0.00195 -0.00847 -3.11733 D45 1.13841 -0.00004 -0.00454 -0.00112 -0.00565 1.13276 D46 -0.66845 -0.00007 -0.00930 -0.01266 -0.02189 -0.69034 D47 1.29270 -0.00022 -0.00756 -0.01301 -0.02057 1.27213 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056384 0.001800 NO RMS Displacement 0.016969 0.001200 NO Predicted change in Energy=-1.450749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711437 0.381997 0.015018 2 6 0 1.762320 1.298847 -0.028758 3 6 0 3.006728 0.984728 0.539558 4 6 0 3.197409 -0.274996 1.138525 5 6 0 2.137996 -1.197337 1.168717 6 6 0 0.900155 -0.867563 0.616376 7 1 0 4.016188 2.685223 1.405892 8 1 0 -0.251828 0.636148 -0.423219 9 1 0 1.613293 2.265600 -0.508841 10 6 0 4.086558 2.027155 0.513689 11 6 0 4.518766 -0.630561 1.716893 12 1 0 2.284602 -2.175756 1.622597 13 1 0 0.081894 -1.585489 0.647808 14 1 0 4.673316 -0.134089 2.693617 15 8 0 5.436129 1.547670 0.546176 16 8 0 5.618842 -0.728527 -0.707230 17 1 0 4.042451 2.648691 -0.404938 18 1 0 4.620934 -1.714559 1.900427 19 16 0 5.842739 -0.072898 0.576174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395309 0.000000 3 C 2.430389 1.403640 0.000000 4 C 2.806059 2.428788 1.407844 0.000000 5 C 2.420824 2.793925 2.431449 1.404984 0.000000 6 C 1.399516 2.419269 2.806160 2.429229 1.395021 7 H 4.261545 3.010013 2.158987 3.082982 4.319505 8 H 1.088358 2.156748 3.415646 3.894414 3.406932 9 H 2.153075 1.089632 2.163662 3.417289 3.883484 10 C 3.787699 2.495349 1.501119 2.545762 3.824043 11 C 4.291550 3.790502 2.506299 1.485570 2.507946 12 H 3.406062 3.882348 3.418055 2.163431 1.088487 13 H 2.160498 3.406020 3.895175 3.415352 2.156285 14 H 4.810169 4.235391 2.944357 2.148597 3.143829 15 O 4.895267 3.726840 2.493779 2.947008 4.335931 16 O 5.083063 4.409459 3.363460 3.078285 3.981865 17 H 4.050916 2.676301 2.175676 3.412377 4.571134 18 H 4.820216 4.579743 3.426919 2.163160 2.639678 19 S 5.181900 4.347119 3.027023 2.711983 3.916706 6 7 8 9 10 6 C 0.000000 7 H 4.791167 0.000000 8 H 2.160780 5.075462 0.000000 9 H 3.404613 3.100998 2.478128 0.000000 10 C 4.306171 1.110869 4.651268 2.686906 0.000000 11 C 3.789677 3.368045 5.379888 4.667270 2.949230 12 H 2.154192 5.164733 4.304143 4.971853 4.705443 13 H 1.089017 5.855966 2.488804 4.302779 5.395046 14 H 4.369172 3.168371 5.879199 5.037657 3.125276 15 O 5.139391 2.012304 5.841528 4.030206 1.432586 16 O 4.902783 4.322900 6.033885 5.004855 3.381172 17 H 4.825054 1.811389 4.742520 2.461374 1.110013 18 H 4.026213 4.468597 5.888036 5.540049 4.026043 19 S 5.006221 3.410564 6.216532 4.953185 2.738302 11 12 13 14 15 11 C 0.000000 12 H 2.718089 0.000000 13 H 4.662688 2.480030 0.000000 14 H 1.106508 3.319856 5.231926 0.000000 15 O 2.637579 4.995469 6.204422 2.832260 0.000000 16 O 2.663858 4.317375 5.764400 3.579544 2.604896 17 H 3.934785 5.520527 5.892586 4.212232 2.014747 18 H 1.104163 2.397570 4.710478 1.769118 3.625007 19 S 1.834430 4.263491 5.956542 2.419682 1.671069 16 17 18 19 16 O 0.000000 17 H 3.739250 0.000000 18 H 2.961073 4.968631 0.000000 19 S 1.458460 3.407442 2.437520 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 2.968888 0.460734 0.427357 2 6 0 1.867781 1.302538 0.266678 3 6 0 0.640498 0.792779 -0.185126 4 6 0 0.518860 -0.583279 -0.456592 5 6 0 1.628861 -1.426631 -0.281563 6 6 0 2.848620 -0.905957 0.151068 7 1 0 -0.468267 2.174075 -1.419585 8 1 0 3.918263 0.865569 0.772784 9 1 0 1.963917 2.363686 0.494760 10 6 0 -0.496739 1.750267 -0.393132 11 6 0 -0.782938 -1.139776 -0.906651 12 1 0 1.535934 -2.492566 -0.481443 13 1 0 3.706229 -1.564675 0.279731 14 1 0 -0.970240 -0.905180 -1.971659 15 8 0 -1.816994 1.205170 -0.283131 16 8 0 -1.863824 -0.703734 1.488697 17 1 0 -0.483576 2.578234 0.346073 18 1 0 -0.824177 -2.239722 -0.819512 19 16 0 -2.130908 -0.393434 0.088881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947359 0.7777925 0.6512038 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 344.1448125563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003848 0.001099 0.000058 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) = -0.772729346849E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 0.000085526 0.000040396 -0.000101510 2 6 -0.000102344 0.000143696 0.000082930 3 6 0.000191316 -0.000411705 0.000451926 4 6 -0.000020020 0.000325813 -0.000177737 5 6 -0.000049331 -0.000032130 0.000019491 6 6 0.000110967 -0.000103791 -0.000061034 7 1 0.000041335 0.000286144 0.000196652 8 1 0.000004335 -0.000008860 -0.000019687 9 1 -0.000006991 0.000016511 0.000017565 10 6 -0.000101099 -0.000079669 -0.000460428 11 6 0.000200599 0.000212052 -0.000076644 12 1 0.000002222 -0.000004542 0.000002121 13 1 0.000005940 -0.000012948 -0.000024069 14 1 -0.000069286 0.000004821 0.000094362 15 8 0.000169102 0.000136092 0.000738026 16 8 -0.000238982 -0.000332852 -0.000195197 17 1 -0.000194299 0.000018111 -0.000334997 18 1 0.000017207 -0.000144469 -0.000041075 19 16 -0.000046199 -0.000052669 -0.000110694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738026 RMS 0.000191122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371043 RMS 0.000127488 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 3.6927D-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 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09523 0.10396 0.12366 0.12515 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16920 Eigenvalues --- 0.21489 0.21768 0.22000 0.22667 0.23688 Eigenvalues --- 0.24561 0.26308 0.31413 0.32513 0.32947 Eigenvalues --- 0.33125 0.33421 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35610 0.39248 0.40268 0.41469 Eigenvalues --- 0.42035 0.44743 0.45343 0.45805 0.46631 Eigenvalues --- 0.93422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.16127061D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91392 -0.23045 -0.95628 0.27281 Iteration 1 RMS(Cart)= 0.03154278 RMS(Int)= 0.00071879 Iteration 2 RMS(Cart)= 0.00082000 RMS(Int)= 0.00025884 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63675 -0.00006 -0.00013 -0.00028 -0.00037 2.63638 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R4 2.65250 0.00005 0.00048 0.00043 0.00085 2.65334 R5 2.05911 0.00001 0.00014 0.00002 0.00017 2.05927 R6 2.66044 -0.00028 -0.00029 -0.00039 -0.00085 2.65959 R7 2.83670 -0.00002 0.00055 0.00044 0.00081 2.83751 R8 2.65503 0.00002 0.00053 0.00032 0.00080 2.65584 R9 2.80732 -0.00009 -0.00011 0.00041 0.00041 2.80773 R10 2.63621 -0.00008 -0.00010 -0.00027 -0.00030 2.63590 R11 2.05694 0.00001 0.00012 0.00002 0.00014 2.05708 R12 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R13 2.09924 0.00032 0.00017 0.00030 0.00047 2.09971 R14 2.70720 0.00020 -0.00201 -0.00050 -0.00264 2.70456 R15 2.09762 0.00030 -0.00024 0.00039 0.00014 2.09776 R16 2.09100 0.00008 0.00087 0.00024 0.00111 2.09210 R17 2.08657 0.00014 0.00038 0.00067 0.00105 2.08762 R18 3.46657 -0.00026 -0.00307 -0.00112 -0.00402 3.46255 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75609 0.00036 -0.00027 0.00045 0.00018 2.75627 A1 2.09279 -0.00001 -0.00042 -0.00011 -0.00052 2.09227 A2 2.09499 0.00000 0.00009 0.00005 0.00013 2.09512 A3 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A4 2.10361 -0.00003 0.00094 0.00034 0.00112 2.10473 A5 2.08726 0.00001 -0.00052 -0.00022 -0.00066 2.08660 A6 2.09231 0.00001 -0.00042 -0.00012 -0.00046 2.09185 A7 2.08585 0.00002 -0.00047 -0.00025 -0.00055 2.08530 A8 2.06617 -0.00026 -0.00474 -0.00265 -0.00675 2.05943 A9 2.13090 0.00024 0.00512 0.00293 0.00722 2.13812 A10 2.08797 0.00005 -0.00066 -0.00015 -0.00077 2.08720 A11 2.09471 0.00007 0.00455 0.00177 0.00574 2.10045 A12 2.10041 -0.00012 -0.00379 -0.00161 -0.00490 2.09550 A13 2.10062 -0.00002 0.00107 0.00035 0.00130 2.10192 A14 2.09151 0.00001 -0.00042 -0.00016 -0.00052 2.09099 A15 2.09105 0.00001 -0.00065 -0.00019 -0.00078 2.09027 A16 2.09537 -0.00002 -0.00051 -0.00018 -0.00065 2.09472 A17 2.09404 0.00001 0.00033 0.00008 0.00040 2.09444 A18 2.09376 0.00001 0.00018 0.00010 0.00026 2.09401 A19 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A20 2.03180 -0.00023 0.00466 0.00122 0.00463 2.03643 A21 1.95467 -0.00017 -0.00131 -0.00147 -0.00254 1.95213 A22 1.81289 0.00004 -0.00300 -0.00225 -0.00492 1.80797 A23 1.90759 0.00002 -0.00015 0.00022 -0.00001 1.90758 A24 1.81688 0.00021 0.00227 0.00208 0.00483 1.82171 A25 1.93960 0.00003 -0.00243 -0.00087 -0.00329 1.93632 A26 1.96275 0.00004 -0.00238 -0.00068 -0.00292 1.95983 A27 1.90403 -0.00021 0.00976 0.00156 0.01101 1.91504 A28 1.85547 -0.00001 -0.00023 -0.00006 -0.00034 1.85513 A29 1.88777 0.00021 -0.00265 0.00045 -0.00219 1.88559 A30 1.91243 -0.00004 -0.00247 -0.00042 -0.00271 1.90972 A31 2.15822 -0.00015 0.00001 -0.00138 -0.00270 2.15552 A32 1.70153 0.00014 0.00093 -0.00078 -0.00052 1.70101 A33 1.87522 -0.00033 0.00287 0.00010 0.00301 1.87823 A34 1.96362 0.00014 -0.00492 -0.00031 -0.00514 1.95848 D1 -0.01244 0.00007 -0.00173 0.00025 -0.00151 -0.01395 D2 3.12879 -0.00003 -0.00192 0.00099 -0.00096 3.12783 D3 3.13553 0.00007 -0.00235 0.00005 -0.00231 3.13322 D4 -0.00643 -0.00002 -0.00254 0.00079 -0.00175 -0.00818 D5 -0.00246 0.00002 -0.00191 -0.00008 -0.00199 -0.00445 D6 -3.13751 0.00000 -0.00238 -0.00014 -0.00251 -3.14001 D7 3.13275 0.00001 -0.00129 0.00012 -0.00119 3.13156 D8 -0.00229 0.00000 -0.00177 0.00006 -0.00171 -0.00400 D9 0.01771 -0.00009 0.00470 -0.00023 0.00449 0.02220 D10 -3.09962 -0.00018 0.00906 -0.00147 0.00751 -3.09210 D11 -3.12352 0.00000 0.00489 -0.00098 0.00394 -3.11958 D12 0.04234 -0.00009 0.00925 -0.00222 0.00696 0.04930 D13 -0.00815 0.00004 -0.00403 0.00004 -0.00398 -0.01214 D14 3.11815 -0.00002 0.00173 0.00074 0.00248 3.12063 D15 3.10824 0.00012 -0.00867 0.00125 -0.00735 3.10088 D16 -0.04864 0.00006 -0.00292 0.00195 -0.00089 -0.04953 D17 1.53332 0.00004 -0.04288 -0.01902 -0.06176 1.47156 D18 -2.68666 0.00004 -0.04546 -0.02097 -0.06653 -2.75319 D19 -0.59920 0.00002 -0.04000 -0.01844 -0.05860 -0.65780 D20 -1.58334 -0.00005 -0.03833 -0.02025 -0.05852 -1.64187 D21 0.47986 -0.00004 -0.04092 -0.02220 -0.06329 0.41657 D22 2.56732 -0.00007 -0.03545 -0.01967 -0.05536 2.51196 D23 -0.00659 0.00005 0.00044 0.00013 0.00055 -0.00605 D24 3.13152 -0.00002 0.00031 0.00097 0.00126 3.13278 D25 -3.13285 0.00011 -0.00544 -0.00060 -0.00599 -3.13884 D26 0.00527 0.00003 -0.00557 0.00024 -0.00528 -0.00001 D27 1.33668 0.00002 0.02879 0.00925 0.03803 1.37471 D28 -2.86872 0.00005 0.02521 0.00812 0.03341 -2.83531 D29 -0.74322 -0.00013 0.02734 0.00823 0.03575 -0.70747 D30 -1.82031 -0.00004 0.03463 0.00997 0.04457 -1.77575 D31 0.25747 -0.00001 0.03105 0.00884 0.03994 0.29741 D32 2.38297 -0.00019 0.03317 0.00895 0.04228 2.42525 D33 0.01197 -0.00008 0.00255 -0.00011 0.00246 0.01443 D34 -3.13617 -0.00006 0.00302 -0.00005 0.00298 -3.13319 D35 -3.12615 0.00000 0.00268 -0.00095 0.00175 -3.12440 D36 0.00890 0.00001 0.00315 -0.00088 0.00227 0.01117 D37 0.02405 0.00006 0.05497 0.03102 0.08595 0.11000 D38 2.15044 0.00014 0.05243 0.03036 0.08261 2.23305 D39 -2.13622 0.00026 0.05199 0.03053 0.08253 -2.05369 D40 1.01018 0.00012 -0.01435 -0.00125 -0.01583 0.99435 D41 -1.02292 0.00001 -0.01024 -0.00061 -0.01091 -1.03383 D42 -1.10166 0.00008 -0.01558 -0.00139 -0.01704 -1.11870 D43 -3.13476 -0.00003 -0.01147 -0.00076 -0.01212 3.13630 D44 -3.11733 0.00000 -0.01252 -0.00135 -0.01400 -3.13133 D45 1.13276 -0.00011 -0.00841 -0.00072 -0.00908 1.12367 D46 -0.69034 -0.00012 -0.02723 -0.01928 -0.04626 -0.73660 D47 1.27213 -0.00037 -0.02508 -0.01965 -0.04474 1.22739 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108175 0.001800 NO RMS Displacement 0.031471 0.001200 NO Predicted change in Energy=-2.511671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705785 0.387348 0.027175 2 6 0 1.762058 1.297061 -0.027999 3 6 0 3.009461 0.978530 0.532346 4 6 0 3.198704 -0.281394 1.130285 5 6 0 2.133315 -1.197052 1.171404 6 6 0 0.892015 -0.861432 0.630876 7 1 0 3.980001 2.720496 1.357675 8 1 0 -0.259634 0.646633 -0.403191 9 1 0 1.614942 2.262882 -0.510738 10 6 0 4.085689 2.025032 0.497592 11 6 0 4.518498 -0.648750 1.705398 12 1 0 2.278153 -2.175633 1.625674 13 1 0 0.069356 -1.573619 0.673753 14 1 0 4.659603 -0.184449 2.700470 15 8 0 5.435797 1.562094 0.603420 16 8 0 5.668523 -0.676643 -0.698528 17 1 0 4.066800 2.605818 -0.448257 18 1 0 4.621957 -1.738472 1.854415 19 16 0 5.858907 -0.054165 0.606712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395111 0.000000 3 C 2.431381 1.404088 0.000000 4 C 2.806904 2.428393 1.407392 0.000000 5 C 2.420211 2.792311 2.430881 1.405409 0.000000 6 C 1.399496 2.418716 2.806911 2.430364 1.394861 7 H 4.234890 2.977503 2.158138 3.110221 4.334988 8 H 1.088337 2.156633 3.416484 3.895239 3.406571 9 H 2.152567 1.089720 2.163855 3.416811 3.881940 10 C 3.785109 2.491074 1.501547 2.550813 3.827221 11 C 4.292634 3.793258 2.510236 1.485786 2.504972 12 H 3.405350 3.880798 3.417444 2.163554 1.088559 13 H 2.160670 3.405657 3.895853 3.416297 2.156243 14 H 4.806884 4.246785 2.962474 2.146883 3.121785 15 O 4.907657 3.737017 2.496539 2.946289 4.340724 16 O 5.127132 4.427819 3.365302 3.098513 4.033010 17 H 4.055128 2.683523 2.174308 3.403143 4.563276 18 H 4.816048 4.575693 3.424925 2.161733 2.636850 19 S 5.204369 4.360371 3.031721 2.720742 3.937652 6 7 8 9 10 6 C 0.000000 7 H 4.784778 0.000000 8 H 2.160984 5.037465 0.000000 9 H 3.404005 3.048586 2.477471 0.000000 10 C 4.306855 1.111118 4.646851 2.679159 0.000000 11 C 3.788299 3.429680 5.380958 4.671134 2.965676 12 H 2.153631 5.190394 4.303701 4.970365 4.710133 13 H 1.088951 5.848103 2.489490 4.302394 5.395577 14 H 4.351580 3.271645 5.875568 5.056802 3.172358 15 O 5.149776 2.007521 5.855704 4.041211 1.431190 16 O 4.961501 4.315047 6.081227 5.010747 3.351882 17 H 4.823444 1.811650 4.749576 2.476513 1.110089 18 H 4.022277 4.532245 5.883489 5.535966 4.036399 19 S 5.032125 3.434090 6.240798 4.962725 2.734825 11 12 13 14 15 11 C 0.000000 12 H 2.712356 0.000000 13 H 4.659886 2.479386 0.000000 14 H 1.107094 3.285013 5.206509 0.000000 15 O 2.635075 4.998632 6.215813 2.837342 0.000000 16 O 2.664995 4.375328 5.834243 3.579577 2.600225 17 H 3.928673 5.510238 5.891193 4.248704 2.017310 18 H 1.104719 2.395173 4.706093 1.769807 3.622300 19 S 1.832304 4.284940 5.985994 2.416429 1.670726 16 17 18 19 16 O 0.000000 17 H 3.660970 0.000000 18 H 2.956400 4.948066 0.000000 19 S 1.458553 3.376406 2.433864 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 2.980268 0.470715 0.413113 2 6 0 1.871678 1.303790 0.260310 3 6 0 0.641902 0.784195 -0.174584 4 6 0 0.524619 -0.594527 -0.431728 5 6 0 1.642760 -1.429279 -0.264027 6 6 0 2.865286 -0.898529 0.147521 7 1 0 -0.437014 2.203514 -1.390739 8 1 0 3.931258 0.884341 0.743280 9 1 0 1.963793 2.366953 0.480970 10 6 0 -0.494957 1.743111 -0.381158 11 6 0 -0.774585 -1.169096 -0.867045 12 1 0 1.553878 -2.497445 -0.453978 13 1 0 3.728911 -1.550878 0.267546 14 1 0 -0.950015 -0.979999 -1.943671 15 8 0 -1.815518 1.193079 -0.337701 16 8 0 -1.904631 -0.653505 1.490784 17 1 0 -0.504597 2.544145 0.387315 18 1 0 -0.813433 -2.265154 -0.734565 19 16 0 -2.140838 -0.392772 0.075298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115272 0.7716284 0.6463526 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 343.9565165873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006942 0.001815 0.000001 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) = -0.773096008177E-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 0.000144128 0.000069265 -0.000150967 2 6 -0.000199654 0.000166075 0.000039423 3 6 0.000217898 -0.000416994 0.000647990 4 6 0.000008898 0.000399845 -0.000248862 5 6 -0.000087897 -0.000108258 -0.000051444 6 6 0.000186416 -0.000136740 -0.000060228 7 1 0.000090531 0.000381335 0.000220205 8 1 -0.000000226 -0.000025442 -0.000031173 9 1 -0.000017050 0.000036480 0.000086729 10 6 -0.000302923 0.000026465 -0.000638096 11 6 0.000208826 0.000072509 0.000186043 12 1 0.000004575 0.000014841 0.000027258 13 1 0.000007320 -0.000029433 -0.000068938 14 1 -0.000084264 -0.000020637 0.000037977 15 8 0.000355022 0.000334950 0.001084932 16 8 -0.000343630 -0.000618509 -0.000391800 17 1 -0.000253957 0.000004569 -0.000441606 18 1 -0.000014524 -0.000106189 0.000011857 19 16 0.000080512 -0.000044134 -0.000259300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084932 RMS 0.000274263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659436 RMS 0.000199820 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= -3.67D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2103D-01 7.2516D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02084 0.02118 0.02120 0.02136 0.02239 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08795 0.09673 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17553 Eigenvalues --- 0.21595 0.21999 0.22248 0.22765 0.23696 Eigenvalues --- 0.24583 0.26288 0.31468 0.32515 0.32997 Eigenvalues --- 0.33137 0.33389 0.34861 0.34914 0.34990 Eigenvalues --- 0.35000 0.35196 0.39264 0.40632 0.41461 Eigenvalues --- 0.43654 0.44841 0.45442 0.45815 0.47118 Eigenvalues --- 0.94791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.45361448D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.82923 9.24004 -2.67890 -2.75619 1.02428 Iteration 1 RMS(Cart)= 0.05488787 RMS(Int)= 0.00245516 Iteration 2 RMS(Cart)= 0.00274808 RMS(Int)= 0.00102051 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00102050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63638 -0.00011 0.00127 -0.00044 0.00100 2.63738 R2 2.64466 0.00007 -0.00037 0.00007 0.00013 2.64479 R3 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05670 R4 2.65334 0.00012 -0.00188 -0.00014 -0.00228 2.65107 R5 2.05927 0.00000 -0.00019 0.00004 -0.00015 2.05912 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65978 R7 2.83751 0.00004 -0.00118 -0.00089 -0.00277 2.83474 R8 2.65584 0.00004 -0.00144 -0.00022 -0.00183 2.65401 R9 2.80773 -0.00007 -0.00198 0.00039 -0.00117 2.80656 R10 2.63590 -0.00013 0.00105 -0.00033 0.00098 2.63688 R11 2.05708 0.00000 -0.00013 -0.00004 -0.00016 2.05692 R12 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R13 2.09971 0.00040 -0.00106 0.00055 -0.00051 2.09920 R14 2.70456 0.00047 0.00483 -0.00171 0.00260 2.70716 R15 2.09776 0.00038 -0.00105 0.00082 -0.00023 2.09753 R16 2.09210 0.00001 -0.00163 0.00055 -0.00108 2.09102 R17 2.08762 0.00010 -0.00304 0.00178 -0.00126 2.08636 R18 3.46255 -0.00015 0.00653 -0.00197 0.00528 3.46783 R19 3.15721 0.00058 -0.00043 -0.00121 -0.00147 3.15574 R20 2.75627 0.00066 -0.00169 0.00040 -0.00129 2.75498 A1 2.09227 0.00001 0.00090 -0.00020 0.00075 2.09302 A2 2.09512 0.00001 -0.00030 -0.00014 -0.00047 2.09465 A3 2.09578 -0.00002 -0.00060 0.00034 -0.00029 2.09549 A4 2.10473 -0.00003 -0.00168 0.00001 -0.00230 2.10243 A5 2.08660 0.00003 0.00104 -0.00024 0.00112 2.08773 A6 2.09185 0.00000 0.00063 0.00023 0.00118 2.09303 A7 2.08530 0.00000 0.00074 0.00025 0.00166 2.08696 A8 2.05943 -0.00034 0.01318 -0.00237 0.01336 2.07278 A9 2.13812 0.00035 -0.01390 0.00204 -0.01509 2.12303 A10 2.08720 0.00005 0.00110 0.00010 0.00138 2.08858 A11 2.10045 0.00017 -0.00968 0.00017 -0.01174 2.08871 A12 2.09550 -0.00022 0.00857 -0.00026 0.01026 2.10577 A13 2.10192 -0.00002 -0.00207 0.00010 -0.00245 2.09947 A14 2.09099 0.00000 0.00095 0.00008 0.00127 2.09226 A15 2.09027 0.00003 0.00111 -0.00017 0.00118 2.09145 A16 2.09472 0.00000 0.00113 -0.00025 0.00102 2.09574 A17 2.09444 -0.00001 -0.00061 0.00029 -0.00039 2.09405 A18 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A19 1.92851 0.00028 0.00036 0.00033 0.00178 1.93030 A20 2.03643 -0.00035 -0.00449 -0.00018 -0.00953 2.02690 A21 1.95213 -0.00024 0.00649 -0.00149 0.00602 1.95815 A22 1.80797 0.00004 0.01137 -0.00169 0.01087 1.81883 A23 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A24 1.82171 0.00029 -0.01348 0.00256 -0.00901 1.81270 A25 1.93632 0.00007 0.00655 -0.00108 0.00548 1.94180 A26 1.95983 0.00008 0.00466 -0.00060 0.00458 1.96441 A27 1.91504 -0.00040 -0.01560 0.00036 -0.01631 1.89873 A28 1.85513 -0.00005 0.00096 0.00024 0.00101 1.85613 A29 1.88559 0.00034 0.00111 0.00218 0.00323 1.88882 A30 1.90972 -0.00001 0.00292 -0.00101 0.00260 1.91232 A31 2.15552 -0.00026 0.01215 -0.00190 0.00490 2.16042 A32 1.70101 0.00024 0.00575 -0.00202 0.00114 1.70215 A33 1.87823 -0.00053 -0.00395 0.00017 -0.00357 1.87466 A34 1.95848 0.00028 0.00583 -0.00044 0.00576 1.96424 D1 -0.01395 0.00011 -0.00003 0.00106 0.00094 -0.01301 D2 3.12783 -0.00002 -0.00173 0.00139 -0.00044 3.12739 D3 3.13322 0.00011 0.00074 0.00085 0.00156 3.13478 D4 -0.00818 -0.00001 -0.00095 0.00117 0.00019 -0.00800 D5 -0.00445 0.00004 0.00238 -0.00087 0.00152 -0.00293 D6 -3.14001 0.00002 0.00202 -0.00026 0.00183 -3.13819 D7 3.13156 0.00003 0.00161 -0.00066 0.00089 3.13246 D8 -0.00400 0.00001 0.00125 -0.00005 0.00120 -0.00280 D9 0.02220 -0.00016 -0.00323 -0.00039 -0.00352 0.01869 D10 -3.09210 -0.00030 -0.00273 0.00267 -0.00030 -3.09240 D11 -3.11958 -0.00003 -0.00153 -0.00072 -0.00214 -3.12172 D12 0.04930 -0.00017 -0.00103 0.00235 0.00108 0.05038 D13 -0.01214 0.00006 0.00408 -0.00045 0.00364 -0.00850 D14 3.12063 -0.00001 -0.00612 0.00186 -0.00429 3.11634 D15 3.10088 0.00020 0.00417 -0.00373 0.00080 3.10168 D16 -0.04953 0.00012 -0.00602 -0.00142 -0.00712 -0.05666 D17 1.47156 0.00009 0.12640 -0.01453 0.11244 1.58400 D18 -2.75319 0.00011 0.13860 -0.01663 0.12148 -2.63171 D19 -0.65780 0.00004 0.12221 -0.01452 0.10706 -0.55074 D20 -1.64187 -0.00005 0.12656 -0.01133 0.11543 -1.52644 D21 0.41657 -0.00003 0.13876 -0.01343 0.12447 0.54105 D22 2.51196 -0.00010 0.12237 -0.01132 0.11006 2.62202 D23 -0.00605 0.00008 -0.00178 0.00063 -0.00125 -0.00729 D24 3.13278 -0.00003 -0.00370 0.00123 -0.00256 3.13022 D25 -3.13884 0.00015 0.00832 -0.00168 0.00687 -3.13197 D26 -0.00001 0.00005 0.00641 -0.00108 0.00555 0.00554 D27 1.37471 -0.00003 -0.06900 0.00803 -0.06091 1.31380 D28 -2.83531 0.00000 -0.06036 0.00721 -0.05280 -2.88811 D29 -0.70747 -0.00024 -0.06449 0.00577 -0.05789 -0.76536 D30 -1.77575 -0.00011 -0.07922 0.01035 -0.06896 -1.84471 D31 0.29741 -0.00008 -0.07058 0.00953 -0.06085 0.23656 D32 2.42525 -0.00032 -0.07471 0.00809 -0.06594 2.35931 D33 0.01443 -0.00013 -0.00148 0.00003 -0.00136 0.01307 D34 -3.13319 -0.00011 -0.00112 -0.00058 -0.00167 -3.13486 D35 -3.12440 -0.00002 0.00043 -0.00057 -0.00004 -3.12444 D36 0.01117 0.00000 0.00079 -0.00118 -0.00035 0.01081 D37 0.11000 0.00002 -0.18995 0.02339 -0.16649 -0.05648 D38 2.23305 0.00020 -0.18368 0.02245 -0.16192 2.07112 D39 -2.05369 0.00034 -0.18477 0.02343 -0.16126 -2.21495 D40 0.99435 0.00021 0.02162 0.00198 0.02271 1.01707 D41 -1.03383 -0.00004 0.01403 0.00325 0.01703 -1.01680 D42 -1.11870 0.00016 0.02226 0.00174 0.02377 -1.09494 D43 3.13630 -0.00009 0.01467 0.00301 0.01808 -3.12880 D44 -3.13133 0.00004 0.01908 0.00080 0.01942 -3.11191 D45 1.12367 -0.00021 0.01150 0.00207 0.01374 1.13741 D46 -0.73660 -0.00019 0.10946 -0.01713 0.09321 -0.64339 D47 1.22739 -0.00058 0.10973 -0.01808 0.09156 1.31895 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.196181 0.001800 NO RMS Displacement 0.055093 0.001200 NO Predicted change in Energy=-1.651239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714790 0.378055 0.005285 2 6 0 1.764076 1.297336 -0.036324 3 6 0 3.005356 0.986235 0.538586 4 6 0 3.196348 -0.271557 1.140681 5 6 0 2.139942 -1.196596 1.168352 6 6 0 0.903476 -0.869802 0.610287 7 1 0 4.041204 2.645683 1.449597 8 1 0 -0.247137 0.629446 -0.437455 9 1 0 1.615783 2.262258 -0.520316 10 6 0 4.086377 2.026201 0.528627 11 6 0 4.519306 -0.615458 1.721401 12 1 0 2.287099 -2.174257 1.623652 13 1 0 0.086321 -1.589079 0.640481 14 1 0 4.681359 -0.096830 2.685327 15 8 0 5.432461 1.536848 0.499606 16 8 0 5.592560 -0.762655 -0.711781 17 1 0 4.024401 2.686883 -0.361140 18 1 0 4.623341 -1.695006 1.928005 19 16 0 5.832866 -0.083418 0.555610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395639 0.000000 3 C 2.429195 1.402884 0.000000 4 C 2.805219 2.428615 1.407493 0.000000 5 C 2.421427 2.795034 2.431110 1.404442 0.000000 6 C 1.399563 2.419757 2.804980 2.428267 1.395378 7 H 4.277056 3.035015 2.157936 3.052786 4.296162 8 H 1.088356 2.156840 3.414479 3.893573 3.407521 9 H 2.153664 1.089640 2.163429 3.417209 3.884587 10 C 3.789178 2.498699 1.500078 2.538986 3.818936 11 C 4.290276 3.786776 2.501302 1.485167 2.510967 12 H 3.406694 3.883430 3.417889 2.163391 1.088473 13 H 2.160570 3.406510 3.894019 3.414430 2.156398 14 H 4.810593 4.226301 2.930957 2.149818 3.157451 15 O 4.882989 3.715056 2.489083 2.946440 4.331237 16 O 5.060439 4.399670 3.363875 3.068325 3.955221 17 H 4.051973 2.673092 2.177192 3.419577 4.579514 18 H 4.824024 4.581277 3.425990 2.163884 2.644381 19 S 5.168222 4.337272 3.023121 2.707200 3.905420 6 7 8 9 10 6 C 0.000000 7 H 4.786274 0.000000 8 H 2.160884 5.100593 0.000000 9 H 3.405209 3.148053 2.478591 0.000000 10 C 4.303994 1.110848 4.654415 2.694409 0.000000 11 C 3.791239 3.307189 5.378608 4.662295 2.930614 12 H 2.154744 5.132154 4.304796 4.972920 4.698971 13 H 1.089042 5.850553 2.488974 4.303429 5.392885 14 H 4.379004 3.075419 5.879568 5.023863 3.084253 15 O 5.129905 2.016828 5.827461 4.016652 1.432568 16 O 4.873074 4.323774 6.009597 5.000151 3.403662 17 H 4.830513 1.811283 4.741826 2.450936 1.109968 18 H 4.031716 4.405603 5.892371 5.540724 4.011729 19 S 4.992022 3.384857 6.201677 4.944048 2.738877 11 12 13 14 15 11 C 0.000000 12 H 2.724364 0.000000 13 H 4.665585 2.480420 0.000000 14 H 1.106521 3.342954 5.246196 0.000000 15 O 2.638002 4.992903 6.194552 2.830271 0.000000 16 O 2.663441 4.286366 5.729769 3.579658 2.603997 17 H 3.935399 5.530669 5.898777 4.178709 2.011491 18 H 1.104053 2.404233 4.717360 1.769483 3.624898 19 S 1.835096 4.252621 5.941128 2.421125 1.669947 16 17 18 19 16 O 0.000000 17 H 3.805441 0.000000 18 H 2.962624 4.979947 0.000000 19 S 1.457872 3.433008 2.437958 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 2.961722 0.454695 0.437839 2 6 0 1.863811 1.300964 0.275880 3 6 0 0.639628 0.796816 -0.188116 4 6 0 0.515901 -0.576676 -0.469624 5 6 0 1.621280 -1.424823 -0.292873 6 6 0 2.839745 -0.909739 0.151101 7 1 0 -0.488384 2.133702 -1.451847 8 1 0 3.909826 0.854708 0.792250 9 1 0 1.960567 2.360022 0.513263 10 6 0 -0.496677 1.750870 -0.409085 11 6 0 -0.788058 -1.118296 -0.930120 12 1 0 1.526446 -2.489312 -0.499375 13 1 0 3.694958 -1.571525 0.280179 14 1 0 -0.981291 -0.854383 -1.987191 15 8 0 -1.813851 1.212781 -0.242452 16 8 0 -1.843997 -0.735569 1.484923 17 1 0 -0.468176 2.607425 0.296273 18 1 0 -0.833475 -2.219858 -0.871531 19 16 0 -2.125113 -0.392584 0.096138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871262 0.7813547 0.6543439 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 344.3147315342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011200 -0.002712 0.000084 Ang= -1.32 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) = -0.772033397245E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122196 -0.000000102 -0.000082235 2 6 -0.000386909 0.000120521 -0.000159869 3 6 -0.000234198 0.000106539 0.000505022 4 6 0.000010145 -0.000128163 0.000182946 5 6 -0.000173795 -0.000197005 -0.000043877 6 6 0.000193779 -0.000039902 -0.000045834 7 1 0.000084058 0.000264026 0.000141224 8 1 0.000009946 -0.000036190 -0.000021519 9 1 -0.000016320 0.000011350 0.000068268 10 6 -0.000165212 0.000375138 -0.000641563 11 6 0.000283554 -0.000281959 0.000172249 12 1 -0.000004360 0.000029727 0.000020515 13 1 0.000014841 -0.000006058 -0.000049057 14 1 -0.000125249 -0.000098082 0.000000423 15 8 0.000683620 0.000672971 0.000602361 16 8 -0.000237446 -0.000533449 -0.000418010 17 1 -0.000182662 0.000043425 -0.000276737 18 1 -0.000055425 -0.000117744 0.000019867 19 16 0.000179436 -0.000185041 0.000025827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683620 RMS 0.000251035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909021 RMS 0.000208030 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=-6.44D-01 Trust test=-6.44D-01 RLast= 4.51D-01 DXMaxT set to 3.11D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00753 0.01447 0.01618 0.01851 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02582 0.04444 0.05936 0.06459 0.07113 Eigenvalues --- 0.07616 0.09510 0.10380 0.12302 0.12441 Eigenvalues --- 0.14626 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21424 0.21765 0.22003 0.22654 0.23494 Eigenvalues --- 0.24446 0.24732 0.32349 0.32503 0.32889 Eigenvalues --- 0.33142 0.33206 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37442 0.39728 0.41452 Eigenvalues --- 0.43782 0.45091 0.45795 0.46232 0.57773 Eigenvalues --- 0.92226 Eigenvalue 1 is 6.05D-05 Eigenvector: D37 D38 D39 D21 D18 1 0.37879 0.37366 0.37083 -0.27500 -0.26487 D20 D17 D22 D19 D46 1 -0.25757 -0.24743 -0.24450 -0.23437 -0.22813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.93906161D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.138D+01 DidBck=T Rises=F En-DIIS coefs: 0.32004 0.00000 0.00000 0.00000 0.67996 Iteration 1 RMS(Cart)= 0.11461384 RMS(Int)= 0.24376444 Iteration 2 RMS(Cart)= 0.09694612 RMS(Int)= 0.17394158 Iteration 3 RMS(Cart)= 0.06960568 RMS(Int)= 0.10982265 Iteration 4 RMS(Cart)= 0.06656304 RMS(Int)= 0.05535537 Iteration 5 RMS(Cart)= 0.03822164 RMS(Int)= 0.03355996 Iteration 6 RMS(Cart)= 0.00698342 RMS(Int)= 0.03315279 Iteration 7 RMS(Cart)= 0.00022943 RMS(Int)= 0.03315243 Iteration 8 RMS(Cart)= 0.00001010 RMS(Int)= 0.03315243 Iteration 9 RMS(Cart)= 0.00000067 RMS(Int)= 0.03315243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 -0.00007 -0.00030 -0.00859 -0.00465 2.63273 R2 2.64479 0.00003 0.00010 -0.00053 0.01237 2.65716 R3 2.05670 -0.00001 0.00003 0.00008 0.00010 2.05680 R4 2.65107 0.00032 0.00058 0.01700 0.00911 2.66017 R5 2.05912 -0.00002 -0.00012 0.00054 0.00041 2.05953 R6 2.65978 0.00056 0.00064 -0.00378 -0.01109 2.64868 R7 2.83474 0.00059 0.00093 0.01983 -0.00648 2.82826 R8 2.65401 0.00010 0.00027 0.01342 0.00952 2.66353 R9 2.80656 0.00011 0.00056 0.00525 0.03829 2.84485 R10 2.63688 -0.00014 -0.00037 -0.00866 -0.00054 2.63634 R11 2.05692 -0.00002 -0.00007 0.00094 0.00087 2.05778 R12 2.05799 -0.00001 0.00004 -0.00076 -0.00071 2.05728 R13 2.09920 0.00026 0.00011 0.00282 0.00292 2.10212 R14 2.70716 0.00073 0.00190 -0.00975 -0.03723 2.66993 R15 2.09753 0.00026 0.00047 0.00226 0.00273 2.10026 R16 2.09102 -0.00006 -0.00070 0.00429 0.00359 2.09461 R17 2.08636 0.00011 -0.00012 0.00578 0.00566 2.09202 R18 3.46783 0.00014 0.00152 -0.03624 -0.00858 3.45925 R19 3.15574 0.00091 0.00236 0.01832 0.00799 3.16373 R20 2.75498 0.00065 0.00103 0.01321 0.01424 2.76922 A1 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A2 2.09465 -0.00003 0.00014 0.00437 0.00355 2.09820 A3 2.09549 -0.00007 -0.00037 0.00085 -0.00048 2.09501 A4 2.10243 -0.00005 -0.00005 0.01826 -0.00148 2.10095 A5 2.08773 0.00003 0.00014 -0.00779 0.00219 2.08991 A6 2.09303 0.00002 -0.00010 -0.01046 -0.00073 2.09230 A7 2.08696 -0.00014 -0.00033 -0.01458 0.00981 2.09676 A8 2.07278 -0.00010 -0.00044 -0.10389 -0.02405 2.04874 A9 2.12303 0.00025 0.00096 0.11941 0.01454 2.13757 A10 2.08858 -0.00001 0.00020 -0.00741 -0.00937 2.07922 A11 2.08871 0.00019 0.00003 0.08353 0.03799 2.12670 A12 2.10577 -0.00018 -0.00032 -0.07549 -0.02877 2.07700 A13 2.09947 -0.00002 -0.00019 0.01724 0.00591 2.10538 A14 2.09226 0.00000 -0.00011 -0.01039 -0.00493 2.08732 A15 2.09145 0.00002 0.00030 -0.00683 -0.00097 2.09047 A16 2.09574 0.00012 0.00020 -0.00806 -0.00165 2.09409 A17 2.09405 -0.00007 -0.00030 0.00212 -0.00129 2.09276 A18 2.09338 -0.00005 0.00010 0.00596 0.00295 2.09633 A19 1.93030 0.00020 0.00247 -0.00362 0.05602 1.98631 A20 2.02690 -0.00027 -0.00105 0.08304 -0.08336 1.94354 A21 1.95815 -0.00013 -0.00144 -0.05628 -0.04075 1.91740 A22 1.81883 -0.00001 -0.00128 -0.08494 -0.02990 1.78893 A23 1.90751 -0.00002 0.00024 0.00031 -0.00779 1.89972 A24 1.81270 0.00024 0.00101 0.06071 0.11141 1.92410 A25 1.94180 -0.00001 0.00084 -0.03072 -0.03398 1.90781 A26 1.96441 0.00006 0.00089 -0.02694 -0.01206 1.95234 A27 1.89873 -0.00031 -0.00537 0.08538 0.05980 1.95852 A28 1.85613 -0.00005 -0.00012 -0.00582 -0.00872 1.84742 A29 1.88882 0.00024 0.00200 -0.01508 -0.00969 1.87913 A30 1.91232 0.00009 0.00202 -0.00935 0.00152 1.91384 A31 2.16042 -0.00031 -0.00171 -0.02451 -0.18427 1.97615 A32 1.70215 0.00045 -0.00138 -0.01917 -0.11159 1.59056 A33 1.87466 -0.00040 -0.00251 0.01478 0.00176 1.87642 A34 1.96424 0.00010 0.00404 -0.02184 -0.00680 1.95744 D1 -0.01301 0.00006 0.00223 0.00924 0.01171 -0.00131 D2 3.12739 -0.00004 0.00230 0.01848 0.02006 -3.13573 D3 3.13478 0.00008 0.00292 0.00605 0.00950 -3.13891 D4 -0.00800 -0.00002 0.00298 0.01530 0.01785 0.00986 D5 -0.00293 0.00002 0.00216 0.00195 0.00480 0.00187 D6 -3.13819 0.00002 0.00249 -0.00054 0.00195 -3.13624 D7 3.13246 0.00000 0.00147 0.00515 0.00703 3.13948 D8 -0.00280 0.00000 0.00181 0.00266 0.00417 0.00137 D9 0.01869 -0.00008 -0.00532 -0.01040 -0.01712 0.00157 D10 -3.09240 -0.00028 -0.01456 -0.04700 -0.06328 3.12750 D11 -3.12172 0.00001 -0.00538 -0.01967 -0.02549 3.13598 D12 0.05038 -0.00018 -0.01462 -0.05627 -0.07165 -0.02128 D13 -0.00850 0.00003 0.00402 0.00045 0.00615 -0.00235 D14 3.11634 -0.00008 -0.00113 0.04278 0.04792 -3.11892 D15 3.10168 0.00022 0.01352 0.03404 0.05405 -3.12745 D16 -0.05666 0.00011 0.00837 0.07636 0.09581 0.03915 D17 1.58400 0.00009 0.00374 -0.78817 -0.76643 0.81756 D18 -2.63171 0.00004 0.00321 -0.84479 -0.82250 2.82898 D19 -0.55074 0.00006 0.00266 -0.74641 -0.76670 -1.31744 D20 -1.52644 -0.00010 -0.00569 -0.82301 -0.81365 -2.34009 D21 0.54105 -0.00015 -0.00622 -0.87963 -0.86972 -0.32867 D22 2.62202 -0.00013 -0.00677 -0.78125 -0.81392 1.80810 D23 -0.00729 0.00005 0.00033 0.01084 0.01023 0.00293 D24 3.13022 -0.00002 0.00033 0.01744 0.01782 -3.13515 D25 -3.13197 0.00016 0.00552 -0.03347 -0.03099 3.12023 D26 0.00554 0.00008 0.00552 -0.02687 -0.02340 -0.01785 D27 1.31380 0.00007 -0.00992 0.35699 0.34143 1.65524 D28 -2.88811 0.00004 -0.00888 0.30996 0.30040 -2.58771 D29 -0.76536 -0.00002 -0.00949 0.33999 0.33721 -0.42816 D30 -1.84471 -0.00004 -0.01512 0.40043 0.38334 -1.46137 D31 0.23656 -0.00007 -0.01408 0.35340 0.34230 0.57886 D32 2.35931 -0.00013 -0.01468 0.38343 0.37911 2.73842 D33 0.01307 -0.00007 -0.00343 -0.01199 -0.01578 -0.00270 D34 -3.13486 -0.00007 -0.00377 -0.00951 -0.01293 3.13540 D35 -3.12444 0.00000 -0.00343 -0.01858 -0.02337 3.13537 D36 0.01081 0.00000 -0.00377 -0.01610 -0.02052 -0.00971 D37 -0.05648 0.00007 0.00746 1.21146 1.16342 1.10694 D38 2.07112 0.00015 0.00901 1.19453 1.16594 -3.04612 D39 -2.21495 0.00022 0.00918 1.18577 1.18898 -1.02596 D40 1.01707 0.00006 0.00870 -0.07914 -0.10074 0.91633 D41 -1.01680 -0.00012 0.00563 -0.05181 -0.05106 -1.06786 D42 -1.09494 0.00011 0.00966 -0.08327 -0.08884 -1.18378 D43 -3.12880 -0.00006 0.00659 -0.05595 -0.03916 3.11522 D44 -3.11191 -0.00001 0.00760 -0.06303 -0.07403 3.09724 D45 1.13741 -0.00019 0.00453 -0.03571 -0.02435 1.11306 D46 -0.64339 -0.00011 -0.00909 -0.72952 -0.67728 -1.32066 D47 1.31895 -0.00030 -0.01136 -0.72938 -0.72935 0.58960 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.461197 0.001800 NO RMS Displacement 0.348113 0.001200 NO Predicted change in Energy=-8.072361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656148 0.443592 0.141216 2 6 0 1.731272 1.324140 0.042751 3 6 0 3.004671 0.947856 0.510187 4 6 0 3.200055 -0.318906 1.077358 5 6 0 2.106898 -1.203371 1.174107 6 6 0 0.845986 -0.828457 0.709539 7 1 0 3.846863 2.968890 0.676364 8 1 0 -0.326765 0.736248 -0.223296 9 1 0 1.582860 2.312124 -0.392743 10 6 0 4.115602 1.938578 0.354401 11 6 0 4.538096 -0.750588 1.615521 12 1 0 2.248813 -2.187120 1.618933 13 1 0 0.008802 -1.520474 0.783218 14 1 0 4.575554 -0.553650 2.705661 15 8 0 5.204156 1.628182 1.199912 16 8 0 5.892307 -0.131806 -0.597132 17 1 0 4.448461 1.969015 -0.705559 18 1 0 4.697099 -1.839991 1.499450 19 16 0 5.923050 0.160022 0.838593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393180 0.000000 3 C 2.430222 1.407704 0.000000 4 C 2.815888 2.434611 1.401622 0.000000 5 C 2.425701 2.794525 2.423750 1.409478 0.000000 6 C 1.406108 2.421160 2.802669 2.436508 1.395092 7 H 4.104165 2.753614 2.195787 3.374723 4.547855 8 H 1.088410 2.156830 3.417783 3.904294 3.411389 9 H 2.152978 1.089859 2.167499 3.420355 3.884370 10 C 3.774685 2.481871 1.496652 2.541087 3.818200 11 C 4.320782 3.828363 2.541234 1.505431 2.512086 12 H 3.411873 3.883445 3.410090 2.165269 1.088932 13 H 2.165359 3.406909 3.891328 3.422627 2.157627 14 H 4.788801 4.325173 3.089061 2.144406 2.976921 15 O 4.817517 3.673198 2.403393 2.796890 4.196590 16 O 5.319173 4.454597 3.275709 3.176026 4.314494 17 H 4.174395 2.891184 2.146004 3.157830 4.368076 18 H 4.836201 4.574913 3.408086 2.175547 2.687057 19 S 5.320432 4.422617 3.040637 2.775083 4.066254 6 7 8 9 10 6 C 0.000000 7 H 4.840063 0.000000 8 H 2.166525 4.818013 0.000000 9 H 3.408996 2.588443 2.481686 0.000000 10 C 4.298022 1.112396 4.638314 2.666934 0.000000 11 C 3.802439 3.897991 5.409141 4.706033 3.000090 12 H 2.154271 5.479657 4.309698 4.973281 4.701630 13 H 1.088666 5.907328 2.493687 4.306895 5.386532 14 H 4.239068 4.130051 5.854516 5.173875 3.457048 15 O 5.026847 1.978344 5.780325 4.014737 1.412864 16 O 5.259094 3.926825 6.290479 4.958417 2.889392 17 H 4.775581 1.808696 4.955307 2.902971 1.111412 18 H 4.059339 4.952344 5.902887 5.524395 3.990847 19 S 5.174005 3.496658 6.365519 4.998498 2.581584 11 12 13 14 15 11 C 0.000000 12 H 2.702675 0.000000 13 H 4.669042 2.482032 0.000000 14 H 1.108419 3.043506 5.048342 0.000000 15 O 2.504978 4.844189 6.089284 2.724484 0.000000 16 O 2.666948 4.733952 6.200757 3.580535 2.607772 17 H 3.576547 5.245490 5.839825 4.244574 2.077995 18 H 1.107047 2.475657 4.753441 1.767595 3.517820 19 S 1.830554 4.429224 6.148614 2.410605 1.674173 16 17 18 19 16 O 0.000000 17 H 2.551450 0.000000 18 H 2.956700 4.408221 0.000000 19 S 1.465406 2.798442 2.437158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.030352 0.563765 0.263636 2 6 0 1.876880 1.336126 0.145681 3 6 0 0.633682 0.725189 -0.105008 4 6 0 0.547774 -0.667649 -0.236017 5 6 0 1.719620 -1.441646 -0.116277 6 6 0 2.950449 -0.833966 0.132856 7 1 0 -0.408513 2.511220 -0.843522 8 1 0 3.989845 1.038596 0.459964 9 1 0 1.939729 2.419936 0.241590 10 6 0 -0.564601 1.616757 -0.200874 11 6 0 -0.756329 -1.358759 -0.532672 12 1 0 1.662542 -2.523857 -0.222740 13 1 0 3.849355 -1.440443 0.229525 14 1 0 -0.845084 -1.520535 -1.625624 15 8 0 -1.641560 0.964146 -0.841533 16 8 0 -2.099402 -0.188814 1.452271 17 1 0 -0.867536 1.952558 0.814362 18 1 0 -0.803483 -2.364891 -0.073296 19 16 0 -2.201007 -0.369634 0.001618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709873 0.7487211 0.6343087 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 344.8924892908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997187 0.073909 0.012357 -0.001750 Ang= 8.60 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) = -0.741731615821E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 0.000830723 -0.004185113 0.001431318 2 6 -0.000187924 -0.001972201 0.001283354 3 6 -0.009143816 0.001270271 -0.000811945 4 6 0.006048389 -0.005788496 0.003624542 5 6 0.000103327 0.001002667 -0.000136700 6 6 0.001616422 0.003611392 -0.001387075 7 1 -0.001888380 -0.001092649 -0.000215588 8 1 0.000253740 -0.000259590 0.000310801 9 1 0.000310389 -0.000546609 -0.000098312 10 6 -0.007620093 0.009587486 -0.003694676 11 6 -0.006419223 -0.004915501 -0.003243535 12 1 -0.000107514 0.000210869 -0.000442386 13 1 0.000224848 0.000299978 0.000092373 14 1 0.000082655 0.000599171 -0.000140166 15 8 0.012249296 0.013855827 -0.000953057 16 8 0.000711913 0.003106428 -0.000164257 17 1 0.001487796 0.001363733 -0.001427418 18 1 -0.001383911 0.001215661 -0.000929440 19 16 0.002831363 -0.017363325 0.006902166 ------------------------------------------------------------------- Cartesian Forces: Max 0.017363325 RMS 0.004549784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013870582 RMS 0.002944612 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= 3.14D-03 DEPred=-8.07D-03 R=-3.89D-01 Trust test=-3.89D-01 RLast= 2.70D+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 -0.51871. Iteration 1 RMS(Cart)= 0.09267317 RMS(Int)= 0.06865266 Iteration 2 RMS(Cart)= 0.06281442 RMS(Int)= 0.01306991 Iteration 3 RMS(Cart)= 0.01284853 RMS(Int)= 0.00613136 Iteration 4 RMS(Cart)= 0.00021450 RMS(Int)= 0.00612866 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00612866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 -0.00041 0.00189 0.00000 0.00111 2.63384 R2 2.65716 -0.00499 -0.00648 0.00000 -0.00873 2.64843 R3 2.05680 -0.00040 -0.00007 0.00000 -0.00007 2.05673 R4 2.66017 -0.00147 -0.00354 0.00000 -0.00210 2.65807 R5 2.05953 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R6 2.64868 0.00670 0.00566 0.00000 0.00730 2.65598 R7 2.82826 0.00986 0.00480 0.00000 0.00917 2.83743 R8 2.66353 -0.00230 -0.00399 0.00000 -0.00322 2.66031 R9 2.84485 -0.00604 -0.01926 0.00000 -0.02438 2.82047 R10 2.63634 -0.00265 -0.00023 0.00000 -0.00169 2.63466 R11 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R12 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R13 2.10212 -0.00062 -0.00125 0.00000 -0.00125 2.10087 R14 2.66993 0.01387 0.01796 0.00000 0.02313 2.69306 R15 2.10026 0.00184 -0.00130 0.00000 -0.00130 2.09897 R16 2.09461 -0.00003 -0.00130 0.00000 -0.00130 2.09331 R17 2.09202 -0.00130 -0.00228 0.00000 -0.00228 2.08973 R18 3.45925 0.00128 0.00172 0.00000 -0.00211 3.45714 R19 3.16373 0.01386 -0.00338 0.00000 -0.00244 3.16129 R20 2.76922 -0.00047 -0.00672 0.00000 -0.00672 2.76250 A1 2.08997 0.00083 0.00119 0.00000 0.00084 2.09081 A2 2.09820 -0.00019 -0.00160 0.00000 -0.00142 2.09678 A3 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09559 A4 2.10095 0.00063 0.00196 0.00000 0.00536 2.10631 A5 2.08991 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A6 2.09230 -0.00049 -0.00023 0.00000 -0.00193 2.09037 A7 2.09676 -0.00250 -0.00595 0.00000 -0.01008 2.08668 A8 2.04874 0.00229 0.00554 0.00000 -0.00843 2.04031 A9 2.13757 0.00019 0.00029 0.00000 0.01860 2.15617 A10 2.07922 -0.00058 0.00414 0.00000 0.00426 2.08348 A11 2.12670 0.00492 -0.01362 0.00000 -0.00498 2.12173 A12 2.07700 -0.00434 0.00960 0.00000 0.00096 2.07796 A13 2.10538 0.00061 -0.00179 0.00000 0.00026 2.10564 A14 2.08732 -0.00017 0.00190 0.00000 0.00088 2.08820 A15 2.09047 -0.00043 -0.00011 0.00000 -0.00113 2.08934 A16 2.09409 0.00102 0.00033 0.00000 -0.00071 2.09338 A17 2.09276 -0.00054 0.00087 0.00000 0.00139 2.09415 A18 2.09633 -0.00048 -0.00120 0.00000 -0.00068 2.09565 A19 1.98631 0.00105 -0.02998 0.00000 -0.03817 1.94815 A20 1.94354 -0.00356 0.04818 0.00000 0.07930 2.02285 A21 1.91740 0.00013 0.01802 0.00000 0.01165 1.92905 A22 1.78893 0.00214 0.00988 0.00000 -0.00042 1.78851 A23 1.89972 -0.00030 0.00408 0.00000 0.00609 1.90581 A24 1.92410 0.00069 -0.05311 0.00000 -0.06260 1.86151 A25 1.90781 -0.00091 0.01478 0.00000 0.01531 1.92313 A26 1.95234 -0.00092 0.00388 0.00000 0.00160 1.95395 A27 1.95852 0.00144 -0.02256 0.00000 -0.01900 1.93953 A28 1.84742 0.00077 0.00400 0.00000 0.00443 1.85185 A29 1.87913 -0.00092 0.00335 0.00000 0.00373 1.88286 A30 1.91384 0.00048 -0.00214 0.00000 -0.00461 1.90923 A31 1.97615 0.00050 0.09304 0.00000 0.12643 2.10258 A32 1.59056 0.00320 0.05729 0.00000 0.07399 1.66455 A33 1.87642 0.00012 0.00094 0.00000 0.00202 1.87844 A34 1.95744 -0.00409 0.00054 0.00000 -0.00126 1.95618 D1 -0.00131 -0.00008 -0.00656 0.00000 -0.00640 -0.00770 D2 -3.13573 -0.00036 -0.01018 0.00000 -0.00959 3.13787 D3 -3.13891 -0.00004 -0.00573 0.00000 -0.00587 3.13841 D4 0.00986 -0.00031 -0.00936 0.00000 -0.00906 0.00080 D5 0.00187 -0.00004 -0.00328 0.00000 -0.00356 -0.00169 D6 -3.13624 0.00000 -0.00196 0.00000 -0.00210 -3.13834 D7 3.13948 -0.00008 -0.00411 0.00000 -0.00409 3.13539 D8 0.00137 -0.00004 -0.00279 0.00000 -0.00263 -0.00126 D9 0.00157 0.00016 0.01070 0.00000 0.01104 0.01261 D10 3.12750 -0.00074 0.03298 0.00000 0.03442 -3.12127 D11 3.13598 0.00044 0.01433 0.00000 0.01423 -3.13298 D12 -0.02128 -0.00046 0.03661 0.00000 0.03761 0.01633 D13 -0.00235 -0.00012 -0.00508 0.00000 -0.00575 -0.00809 D14 -3.11892 -0.00014 -0.02263 0.00000 -0.02378 3.14048 D15 -3.12745 0.00081 -0.02845 0.00000 -0.03049 3.12524 D16 0.03915 0.00079 -0.04600 0.00000 -0.04852 -0.00937 D17 0.81756 -0.00029 0.33924 0.00000 0.33502 1.15259 D18 2.82898 0.00071 0.36363 0.00000 0.36202 -3.09219 D19 -1.31744 -0.00073 0.34216 0.00000 0.34530 -0.97214 D20 -2.34009 -0.00124 0.36217 0.00000 0.35914 -1.98095 D21 -0.32867 -0.00024 0.38657 0.00000 0.38613 0.05745 D22 1.80810 -0.00168 0.36510 0.00000 0.36941 2.17751 D23 0.00293 0.00001 -0.00466 0.00000 -0.00411 -0.00118 D24 -3.13515 -0.00014 -0.00791 0.00000 -0.00778 3.14025 D25 3.12023 0.00016 0.01251 0.00000 0.01338 3.13361 D26 -0.01785 0.00001 0.00925 0.00000 0.00971 -0.00815 D27 1.65524 -0.00002 -0.14551 0.00000 -0.14523 1.51001 D28 -2.58771 -0.00019 -0.12843 0.00000 -0.12898 -2.71669 D29 -0.42816 0.00083 -0.14488 0.00000 -0.14789 -0.57604 D30 -1.46137 -0.00010 -0.16307 0.00000 -0.16325 -1.62462 D31 0.57886 -0.00027 -0.14599 0.00000 -0.14700 0.43186 D32 2.73842 0.00076 -0.16244 0.00000 -0.16591 2.57251 D33 -0.00270 0.00007 0.00889 0.00000 0.00882 0.00612 D34 3.13540 0.00003 0.00757 0.00000 0.00736 -3.14042 D35 3.13537 0.00022 0.01215 0.00000 0.01251 -3.13531 D36 -0.00971 0.00018 0.01083 0.00000 0.01105 0.00134 D37 1.10694 -0.00569 -0.51712 0.00000 -0.51239 0.59455 D38 -3.04612 -0.00496 -0.52080 0.00000 -0.51675 2.72032 D39 -1.02596 -0.00391 -0.53309 0.00000 -0.53523 -1.56119 D40 0.91633 -0.00275 0.04047 0.00000 0.04558 0.96191 D41 -1.06786 0.00044 0.01765 0.00000 0.01885 -1.04901 D42 -1.18378 -0.00188 0.03376 0.00000 0.03577 -1.14801 D43 3.11522 0.00131 0.01093 0.00000 0.00904 3.12426 D44 3.09724 -0.00254 0.02833 0.00000 0.03092 3.12816 D45 1.11306 0.00065 0.00551 0.00000 0.00419 1.11725 D46 -1.32066 0.00469 0.30296 0.00000 0.29376 -1.02690 D47 0.58960 0.00555 0.33083 0.00000 0.32940 0.91899 Item Value Threshold Converged? Maximum Force 0.013871 0.000450 NO RMS Force 0.002945 0.000300 NO Maximum Displacement 0.710646 0.001800 NO RMS Displacement 0.158376 0.001200 NO Predicted change in Energy=-3.778658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684046 0.413131 0.084131 2 6 0 1.750344 1.307574 0.009492 3 6 0 3.013014 0.963783 0.525213 4 6 0 3.203032 -0.301071 1.107817 5 6 0 2.121856 -1.200226 1.174210 6 6 0 0.871090 -0.846094 0.670253 7 1 0 3.868443 2.890142 1.052422 8 1 0 -0.289989 0.689521 -0.315141 9 1 0 1.601297 2.284337 -0.450242 10 6 0 4.093686 2.001269 0.423836 11 6 0 4.523903 -0.713021 1.667498 12 1 0 2.264451 -2.181651 1.623455 13 1 0 0.041036 -1.548412 0.727466 14 1 0 4.614842 -0.377464 2.719259 15 8 0 5.379842 1.608588 0.895565 16 8 0 5.790361 -0.436386 -0.661253 17 1 0 4.226195 2.323855 -0.630722 18 1 0 4.640646 -1.812539 1.685156 19 16 0 5.901835 0.028951 0.720066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393769 0.000000 3 C 2.433488 1.406590 0.000000 4 C 2.811282 2.429889 1.405485 0.000000 5 C 2.420431 2.789919 2.428640 1.407775 0.000000 6 C 1.401489 2.418259 2.807940 2.434433 1.394201 7 H 4.148922 2.842281 2.172686 3.260319 4.449326 8 H 1.088372 2.156464 3.419246 3.899651 3.406802 9 H 2.151352 1.089787 2.165253 3.417226 3.879691 10 C 3.776668 2.478738 1.501502 2.561614 3.834155 11 C 4.303460 3.811091 2.529678 1.492530 2.500106 12 H 3.405891 3.878644 3.414709 2.164116 1.088739 13 H 2.162173 3.404979 3.896753 3.420343 2.156531 14 H 4.797926 4.288069 3.029626 2.143779 3.046161 15 O 4.913048 3.748198 2.480889 2.903507 4.310633 16 O 5.229888 4.451183 3.328939 3.137226 4.172566 17 H 4.087627 2.751824 2.158191 3.310531 4.483878 18 H 4.813686 4.571302 3.420909 2.164391 2.642026 19 S 5.270420 4.401666 3.042559 2.746416 4.000671 6 7 8 9 10 6 C 0.000000 7 H 4.805167 0.000000 8 H 2.162688 4.899542 0.000000 9 H 3.404160 2.786566 2.477630 0.000000 10 C 4.307356 1.111733 4.635016 2.656340 0.000000 11 C 3.788832 3.713587 5.391802 4.691546 3.016480 12 H 2.152618 5.349949 4.304294 4.968405 4.720383 13 H 1.088814 5.869872 2.490974 4.302485 5.395962 14 H 4.293450 3.743354 5.865442 5.119802 3.346482 15 O 5.138586 1.987791 5.870049 4.067584 1.425105 16 O 5.112729 4.206690 6.193393 4.999512 3.162007 17 H 4.795606 1.811530 4.813164 2.631392 1.110726 18 H 4.021641 4.807479 5.879851 5.530096 4.054038 19 S 5.106523 3.525841 6.312423 4.995099 2.692061 11 12 13 14 15 11 C 0.000000 12 H 2.695169 0.000000 13 H 4.655925 2.479388 0.000000 14 H 1.107731 3.159148 5.124262 0.000000 15 O 2.591984 4.959980 6.204657 2.802764 0.000000 16 O 2.665244 4.549493 6.018296 3.579550 2.602716 17 H 3.820086 5.406416 5.861287 4.320942 2.042562 18 H 1.105839 2.405484 4.705672 1.769032 3.588032 19 S 1.829439 4.351257 6.069357 2.412115 1.672880 16 17 18 19 16 O 0.000000 17 H 3.172772 0.000000 18 H 2.953181 4.758657 0.000000 19 S 1.461851 3.146264 2.431683 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.011801 0.511464 0.343512 2 6 0 1.881973 1.316165 0.207355 3 6 0 0.640123 0.756408 -0.143323 4 6 0 0.536601 -0.630930 -0.343239 5 6 0 1.681768 -1.436816 -0.198431 6 6 0 2.910752 -0.871267 0.138538 7 1 0 -0.368878 2.394821 -1.152326 8 1 0 3.968949 0.954380 0.612299 9 1 0 1.964395 2.390425 0.371081 10 6 0 -0.514452 1.704586 -0.293063 11 6 0 -0.758868 -1.272235 -0.714904 12 1 0 1.606322 -2.512162 -0.351041 13 1 0 3.790737 -1.503219 0.247065 14 1 0 -0.893940 -1.251953 -1.814182 15 8 0 -1.775204 1.108749 -0.587014 16 8 0 -2.000780 -0.440873 1.491908 17 1 0 -0.652229 2.300031 0.634393 18 1 0 -0.791810 -2.337915 -0.421440 19 16 0 -2.172117 -0.390104 0.041020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0764409 0.7570589 0.6363439 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 343.8935018005 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027591 0.004470 -0.000666 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 -0.034013 -0.005763 0.000985 Ang= -3.96 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) = -0.776543609644E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 0.000330515 -0.001151743 0.000250737 2 6 0.000027842 -0.000351823 0.000572430 3 6 -0.001908169 -0.000585019 0.002062886 4 6 0.001823570 -0.001029225 0.000603005 5 6 0.000025867 0.000317258 -0.000123866 6 6 0.000526546 0.000879855 -0.000442591 7 1 -0.000287093 -0.000191849 0.000247596 8 1 0.000076481 -0.000059157 0.000080275 9 1 0.000104552 -0.000119278 -0.000073345 10 6 -0.000710741 0.001528568 -0.002164353 11 6 -0.001999964 -0.000643235 -0.001297403 12 1 -0.000031735 0.000015607 -0.000134504 13 1 0.000067744 0.000079255 0.000027980 14 1 0.000069027 0.000291157 0.000069482 15 8 0.002231404 0.003868405 0.000244361 16 8 0.000205046 0.000605503 -0.000110513 17 1 0.000352995 0.000420921 -0.000739053 18 1 -0.000367821 0.000263681 -0.000349812 19 16 -0.000536065 -0.004138881 0.001276687 ------------------------------------------------------------------- Cartesian Forces: Max 0.004138881 RMS 0.001115476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003581655 RMS 0.000720905 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 0.00866 0.01598 0.01620 0.01725 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02520 0.04399 0.05874 0.06565 0.07098 Eigenvalues --- 0.07570 0.09839 0.10705 0.12175 0.12358 Eigenvalues --- 0.15453 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20382 0.21736 0.22001 0.22687 0.23084 Eigenvalues --- 0.24282 0.24714 0.32494 0.32560 0.32894 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38372 0.39564 0.41447 Eigenvalues --- 0.43926 0.45745 0.46105 0.46433 0.50227 Eigenvalues --- 0.91969 RFO step: Lambda=-1.84776186D-04 EMin= 2.75186305D-04 Quartic linear search produced a step of -0.10129. Iteration 1 RMS(Cart)= 0.01844213 RMS(Int)= 0.00052490 Iteration 2 RMS(Cart)= 0.00029029 RMS(Int)= 0.00047534 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00047534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 -0.00018 0.00026 -0.00083 -0.00063 2.63321 R2 2.64843 -0.00140 -0.00038 -0.00146 -0.00202 2.64641 R3 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R4 2.65807 -0.00048 -0.00048 -0.00050 -0.00086 2.65721 R5 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05925 R6 2.65598 0.00039 0.00036 -0.00257 -0.00211 2.65387 R7 2.83743 0.00247 0.00001 0.00321 0.00354 2.84097 R8 2.66031 -0.00066 -0.00045 -0.00040 -0.00079 2.65952 R9 2.82047 -0.00284 -0.00129 -0.00426 -0.00597 2.81450 R10 2.63466 -0.00087 0.00013 -0.00156 -0.00156 2.63310 R11 2.05742 -0.00007 -0.00003 -0.00004 -0.00007 2.05734 R12 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R13 2.10087 0.00004 -0.00012 0.00026 0.00015 2.10102 R14 2.69306 0.00235 0.00116 0.00110 0.00269 2.69575 R15 2.09897 0.00087 -0.00012 0.00235 0.00223 2.10119 R16 2.09331 0.00016 -0.00012 0.00079 0.00067 2.09398 R17 2.08973 -0.00031 -0.00021 -0.00041 -0.00062 2.08911 R18 3.45714 -0.00033 0.00055 -0.00265 -0.00242 3.45472 R19 3.16129 0.00358 -0.00041 0.00730 0.00702 3.16830 R20 2.76250 -0.00010 -0.00063 0.00107 0.00043 2.76293 A1 2.09081 0.00014 0.00015 -0.00034 -0.00021 2.09060 A2 2.09678 -0.00002 -0.00017 0.00052 0.00037 2.09714 A3 2.09559 -0.00012 0.00002 -0.00018 -0.00015 2.09544 A4 2.10631 0.00020 -0.00016 0.00083 0.00094 2.10725 A5 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A6 2.09037 -0.00016 0.00015 -0.00088 -0.00088 2.08950 A7 2.08668 -0.00068 -0.00014 -0.00069 -0.00117 2.08551 A8 2.04031 -0.00012 0.00194 -0.00343 -0.00260 2.03771 A9 2.15617 0.00081 -0.00183 0.00426 0.00376 2.15993 A10 2.08348 0.00015 0.00038 0.00001 0.00042 2.08390 A11 2.12173 0.00084 -0.00216 0.00546 0.00392 2.12564 A12 2.07796 -0.00100 0.00178 -0.00550 -0.00437 2.07360 A13 2.10564 0.00008 -0.00038 0.00077 0.00054 2.10618 A14 2.08820 0.00001 0.00028 -0.00034 -0.00013 2.08807 A15 2.08934 -0.00009 0.00009 -0.00042 -0.00041 2.08894 A16 2.09338 0.00010 0.00014 -0.00052 -0.00047 2.09291 A17 2.09415 -0.00005 0.00003 0.00007 0.00015 2.09429 A18 2.09565 -0.00005 -0.00017 0.00046 0.00033 2.09598 A19 1.94815 -0.00011 -0.00199 0.00199 -0.00067 1.94747 A20 2.02285 -0.00096 0.00138 -0.00826 -0.00447 2.01837 A21 1.92905 0.00049 0.00234 -0.00053 0.00136 1.93041 A22 1.78851 0.00003 0.00197 -0.00390 -0.00271 1.78580 A23 1.90581 0.00003 0.00018 0.00152 0.00183 1.90764 A24 1.86151 0.00054 -0.00403 0.00966 0.00487 1.86638 A25 1.92313 0.00011 0.00134 -0.00280 -0.00141 1.92172 A26 1.95395 -0.00040 0.00060 -0.00325 -0.00284 1.95111 A27 1.93953 0.00005 -0.00248 0.00629 0.00407 1.94360 A28 1.85185 0.00023 0.00033 0.00164 0.00200 1.85385 A29 1.88286 -0.00024 0.00028 -0.00242 -0.00215 1.88071 A30 1.90923 0.00027 0.00005 0.00031 0.00021 1.90944 A31 2.10258 -0.00162 0.00536 -0.01729 -0.00928 2.09329 A32 1.66455 0.00128 0.00369 -0.00110 0.00392 1.66847 A33 1.87844 0.00016 -0.00002 0.00119 0.00124 1.87968 A34 1.95618 -0.00077 0.00023 -0.00449 -0.00442 1.95176 D1 -0.00770 0.00000 -0.00063 0.00261 0.00199 -0.00571 D2 3.13787 -0.00018 -0.00102 -0.00339 -0.00437 3.13350 D3 3.13841 0.00003 -0.00053 0.00285 0.00232 3.14073 D4 0.00080 -0.00015 -0.00091 -0.00315 -0.00404 -0.00324 D5 -0.00169 -0.00003 -0.00028 0.00156 0.00126 -0.00042 D6 -3.13834 0.00001 -0.00017 0.00019 0.00002 -3.13832 D7 3.13539 -0.00005 -0.00039 0.00132 0.00094 3.13633 D8 -0.00126 -0.00001 -0.00028 -0.00004 -0.00031 -0.00157 D9 0.01261 0.00003 0.00097 -0.00491 -0.00393 0.00868 D10 -3.12127 -0.00047 0.00295 -0.02418 -0.02113 3.14079 D11 -3.13298 0.00021 0.00136 0.00110 0.00244 -3.13054 D12 0.01633 -0.00029 0.00334 -0.01817 -0.01476 0.00157 D13 -0.00809 -0.00005 -0.00041 0.00304 0.00260 -0.00549 D14 3.14048 -0.00032 -0.00201 0.00843 0.00636 -3.13634 D15 3.12524 0.00048 -0.00247 0.02362 0.02104 -3.13690 D16 -0.00937 0.00021 -0.00407 0.02901 0.02480 0.01543 D17 1.15259 0.00016 0.03231 -0.06120 -0.02918 1.12341 D18 -3.09219 -0.00054 0.03434 -0.07051 -0.03628 -3.12847 D19 -0.97214 -0.00014 0.03184 -0.06413 -0.03201 -1.00415 D20 -1.98095 -0.00035 0.03435 -0.08128 -0.04716 -2.02811 D21 0.05745 -0.00106 0.03638 -0.09060 -0.05426 0.00319 D22 2.17751 -0.00066 0.03388 -0.08421 -0.04999 2.12751 D23 -0.00118 0.00003 -0.00049 0.00109 0.00063 -0.00055 D24 3.14025 -0.00010 -0.00076 0.00046 -0.00030 3.13995 D25 3.13361 0.00030 0.00109 -0.00412 -0.00299 3.13062 D26 -0.00815 0.00016 0.00082 -0.00476 -0.00391 -0.01206 D27 1.51001 0.00013 -0.01370 0.02209 0.00843 1.51843 D28 -2.71669 0.00024 -0.01202 0.02027 0.00823 -2.70846 D29 -0.57604 0.00034 -0.01331 0.02291 0.00942 -0.56662 D30 -1.62462 -0.00013 -0.01531 0.02745 0.01215 -1.61248 D31 0.43186 -0.00003 -0.01362 0.02562 0.01195 0.44381 D32 2.57251 0.00007 -0.01492 0.02827 0.01314 2.58565 D33 0.00612 0.00001 0.00084 -0.00341 -0.00258 0.00354 D34 -3.14042 -0.00003 0.00073 -0.00205 -0.00133 3.14144 D35 -3.13531 0.00014 0.00110 -0.00277 -0.00165 -3.13696 D36 0.00134 0.00010 0.00100 -0.00141 -0.00040 0.00094 D37 0.59455 -0.00019 -0.04908 0.09250 0.04381 0.63836 D38 2.72032 -0.00084 -0.04936 0.08758 0.03858 2.75891 D39 -1.56119 -0.00059 -0.04989 0.09127 0.04130 -1.51989 D40 0.96191 -0.00001 0.00329 -0.01752 -0.01382 0.94809 D41 -1.04901 0.00028 0.00154 -0.01254 -0.01092 -1.05993 D42 -1.14801 -0.00002 0.00297 -0.01633 -0.01317 -1.16118 D43 3.12426 0.00027 0.00122 -0.01135 -0.01027 3.11399 D44 3.12816 -0.00030 0.00240 -0.01712 -0.01448 3.11368 D45 1.11725 -0.00001 0.00065 -0.01214 -0.01159 1.10566 D46 -1.02690 0.00044 0.02941 -0.04111 -0.01241 -1.03932 D47 0.91899 0.00102 0.03124 -0.04148 -0.01035 0.90865 Item Value Threshold Converged? Maximum Force 0.003582 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.087212 0.001800 NO RMS Displacement 0.018425 0.001200 NO Predicted change in Energy=-9.145974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681345 0.416047 0.095268 2 6 0 1.746211 1.312015 0.024789 3 6 0 3.011229 0.966110 0.532032 4 6 0 3.203001 -0.301140 1.106093 5 6 0 2.123040 -1.201291 1.169832 6 6 0 0.871396 -0.846365 0.670918 7 1 0 3.865018 2.908284 1.006272 8 1 0 -0.293969 0.693884 -0.299567 9 1 0 1.595939 2.290449 -0.430781 10 6 0 4.095743 1.999860 0.408231 11 6 0 4.519059 -0.718432 1.664737 12 1 0 2.267752 -2.185278 1.612658 13 1 0 0.042578 -1.550232 0.725015 14 1 0 4.602962 -0.397837 2.722108 15 8 0 5.373328 1.618099 0.915204 16 8 0 5.814221 -0.417018 -0.645386 17 1 0 4.242309 2.287733 -0.655714 18 1 0 4.634602 -1.817886 1.665361 19 16 0 5.904166 0.037286 0.741408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393436 0.000000 3 C 2.433452 1.406135 0.000000 4 C 2.809781 2.427699 1.404367 0.000000 5 C 2.418461 2.787441 2.427611 1.407355 0.000000 6 C 1.400421 2.416896 2.807711 2.433727 1.393377 7 H 4.144508 2.828556 2.173914 3.278511 4.466526 8 H 1.088267 2.156299 3.419064 3.898044 3.404813 9 H 2.150951 1.089706 2.164238 3.414815 3.877118 10 C 3.776840 2.477995 1.503374 2.564878 3.836530 11 C 4.298642 3.807995 2.528686 1.489371 2.493791 12 H 3.403829 3.876130 3.413467 2.163625 1.088699 13 H 2.161217 3.403695 3.896423 3.419608 2.155909 14 H 4.789757 4.284874 3.031567 2.140268 3.033993 15 O 4.912426 3.747333 2.480206 2.903488 4.310240 16 O 5.252521 4.470726 3.340078 3.146359 4.187471 17 H 4.092388 2.765071 2.161709 3.299453 4.471823 18 H 4.804570 4.564051 3.416199 2.159348 2.633189 19 S 5.276250 4.407614 3.045593 2.746602 4.001816 6 7 8 9 10 6 C 0.000000 7 H 4.813692 0.000000 8 H 2.161547 4.889372 0.000000 9 H 3.402691 2.756005 2.477497 0.000000 10 C 4.308876 1.111810 4.634233 2.652810 0.000000 11 C 3.782789 3.743583 5.386870 4.689263 3.024420 12 H 2.151597 5.372461 4.302161 4.965793 4.723089 13 H 1.088712 5.879500 2.489797 4.301119 5.397374 14 H 4.281722 3.797248 5.856817 5.119548 3.370497 15 O 5.138157 1.986925 5.869251 4.066005 1.426530 16 O 5.133080 4.193447 6.218012 5.017004 3.147153 17 H 4.790154 1.813733 4.821308 2.655913 1.111904 18 H 4.011794 4.833565 5.870328 5.523197 4.055358 19 S 5.110243 3.531418 6.319148 5.001159 2.689442 11 12 13 14 15 11 C 0.000000 12 H 2.687514 0.000000 13 H 4.649070 2.478425 0.000000 14 H 1.108086 3.143093 5.110137 0.000000 15 O 2.598259 4.959508 6.204143 2.814669 0.000000 16 O 2.665513 4.561024 6.039373 3.578761 2.602217 17 H 3.807638 5.390010 5.854411 4.330362 2.048267 18 H 1.105509 2.395774 4.694952 1.770383 3.593668 19 S 1.828159 4.349985 6.072783 2.409488 1.676593 16 17 18 19 16 O 0.000000 17 H 3.128369 0.000000 18 H 2.948471 4.732588 0.000000 19 S 1.462081 3.127016 2.430461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.015812 0.512415 0.334508 2 6 0 1.886346 1.316489 0.195095 3 6 0 0.642385 0.755673 -0.144406 4 6 0 0.538277 -0.631904 -0.334243 5 6 0 1.683243 -1.437048 -0.187803 6 6 0 2.913015 -0.870859 0.141728 7 1 0 -0.368114 2.422687 -1.106620 8 1 0 3.974102 0.956524 0.596756 9 1 0 1.969164 2.391446 0.353421 10 6 0 -0.516306 1.705266 -0.270277 11 6 0 -0.752024 -1.279014 -0.701114 12 1 0 1.606643 -2.513356 -0.332575 13 1 0 3.792631 -1.502711 0.252780 14 1 0 -0.880786 -1.275034 -1.801686 15 8 0 -1.770015 1.109338 -0.599020 16 8 0 -2.022011 -0.430594 1.483440 17 1 0 -0.664247 2.269696 0.676223 18 1 0 -0.782117 -2.339583 -0.390568 19 16 0 -2.173473 -0.391608 0.029748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0827376 0.7559445 0.6345733 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 343.8645533867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001030 0.000917 0.000072 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777943145967E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169537 -0.000363689 -0.000013204 2 6 -0.000108753 0.000100076 -0.000058637 3 6 -0.000928669 0.000633583 0.000426052 4 6 0.000730521 -0.000688754 0.000566016 5 6 -0.000185772 -0.000350106 0.000159460 6 6 -0.000108871 0.000216497 -0.000174505 7 1 -0.000244657 -0.000151558 0.000002223 8 1 -0.000012934 0.000038505 0.000032078 9 1 -0.000023844 0.000041055 0.000024169 10 6 -0.000387198 0.000761229 -0.001045831 11 6 -0.000163474 -0.000514778 -0.000620522 12 1 -0.000023947 -0.000088295 -0.000087046 13 1 -0.000013200 -0.000035793 0.000005468 14 1 0.000135553 0.000131386 0.000223239 15 8 0.001158236 0.002961675 -0.000399065 16 8 0.000063180 0.000624717 -0.000078235 17 1 0.000221695 -0.000017130 0.000054273 18 1 0.000032074 -0.000105928 -0.000173197 19 16 0.000029598 -0.003192692 0.001157263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192692 RMS 0.000703673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002633980 RMS 0.000420577 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= -1.40D-04 DEPred=-9.15D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.6111D-01 4.2571D-01 Trust test= 1.53D+00 RLast= 1.42D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00846 0.01150 0.01615 0.01730 Eigenvalues --- 0.02013 0.02097 0.02119 0.02120 0.02131 Eigenvalues --- 0.02520 0.04466 0.05924 0.06300 0.06739 Eigenvalues --- 0.07102 0.09931 0.10727 0.12132 0.12337 Eigenvalues --- 0.14928 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19905 0.21145 0.22000 0.22704 0.22978 Eigenvalues --- 0.24435 0.24700 0.31889 0.32505 0.32658 Eigenvalues --- 0.33169 0.33295 0.33786 0.34867 0.34935 Eigenvalues --- 0.34998 0.35037 0.37193 0.39719 0.41575 Eigenvalues --- 0.42615 0.44734 0.45813 0.46182 0.54946 Eigenvalues --- 0.91968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.61025057D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98509 -0.98509 Iteration 1 RMS(Cart)= 0.03600039 RMS(Int)= 0.00082801 Iteration 2 RMS(Cart)= 0.00099510 RMS(Int)= 0.00027426 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00027426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00029 -0.00062 0.00110 0.00053 2.63374 R2 2.64641 -0.00011 -0.00199 0.00135 -0.00052 2.64589 R3 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R4 2.65721 0.00029 -0.00085 0.00157 0.00066 2.65787 R5 2.05925 0.00003 -0.00015 0.00042 0.00027 2.05951 R6 2.65387 0.00133 -0.00208 0.00257 0.00024 2.65411 R7 2.84097 0.00129 0.00349 0.00082 0.00404 2.84500 R8 2.65952 0.00048 -0.00078 0.00314 0.00231 2.66183 R9 2.81450 -0.00014 -0.00588 0.00375 -0.00199 2.81251 R10 2.63310 0.00017 -0.00153 0.00172 0.00025 2.63336 R11 2.05734 0.00004 -0.00007 0.00046 0.00038 2.05773 R12 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05756 R13 2.10102 -0.00007 0.00014 0.00009 0.00023 2.10125 R14 2.69575 0.00133 0.00265 0.00132 0.00383 2.69958 R15 2.10119 -0.00003 0.00219 -0.00122 0.00097 2.10216 R16 2.09398 0.00026 0.00066 0.00192 0.00258 2.09656 R17 2.08911 0.00011 -0.00061 0.00144 0.00083 2.08993 R18 3.45472 -0.00019 -0.00238 -0.00292 -0.00506 3.44965 R19 3.16830 0.00263 0.00691 0.00754 0.01454 3.18284 R20 2.76293 -0.00012 0.00043 -0.00006 0.00037 2.76330 A1 2.09060 0.00014 -0.00021 -0.00018 -0.00037 2.09022 A2 2.09714 -0.00009 0.00036 -0.00045 -0.00009 2.09705 A3 2.09544 -0.00005 -0.00015 0.00062 0.00047 2.09590 A4 2.10725 0.00010 0.00092 0.00043 0.00117 2.10842 A5 2.08644 -0.00006 -0.00006 -0.00049 -0.00047 2.08597 A6 2.08950 -0.00004 -0.00086 0.00007 -0.00072 2.08877 A7 2.08551 -0.00026 -0.00116 0.00054 -0.00045 2.08506 A8 2.03771 0.00006 -0.00256 -0.00194 -0.00382 2.03389 A9 2.15993 0.00020 0.00370 0.00136 0.00388 2.16381 A10 2.08390 -0.00015 0.00042 -0.00146 -0.00098 2.08292 A11 2.12564 0.00034 0.00386 0.00269 0.00592 2.13156 A12 2.07360 -0.00019 -0.00430 -0.00124 -0.00499 2.06861 A13 2.10618 0.00002 0.00053 0.00054 0.00093 2.10711 A14 2.08807 0.00005 -0.00013 0.00025 0.00019 2.08825 A15 2.08894 -0.00007 -0.00040 -0.00079 -0.00113 2.08781 A16 2.09291 0.00015 -0.00047 0.00016 -0.00028 2.09262 A17 2.09429 -0.00006 0.00014 0.00018 0.00031 2.09460 A18 2.09598 -0.00009 0.00033 -0.00033 -0.00002 2.09596 A19 1.94747 -0.00012 -0.00066 -0.00064 -0.00088 1.94659 A20 2.01837 -0.00016 -0.00441 0.00048 -0.00531 2.01306 A21 1.93041 0.00011 0.00134 -0.00215 -0.00062 1.92979 A22 1.78580 -0.00002 -0.00267 0.00156 -0.00076 1.78504 A23 1.90764 0.00006 0.00181 0.00155 0.00327 1.91091 A24 1.86638 0.00013 0.00480 -0.00042 0.00487 1.87125 A25 1.92172 0.00011 -0.00139 -0.00025 -0.00150 1.92022 A26 1.95111 -0.00003 -0.00280 0.00034 -0.00237 1.94874 A27 1.94360 0.00000 0.00401 0.00649 0.01014 1.95374 A28 1.85385 0.00007 0.00197 -0.00005 0.00187 1.85572 A29 1.88071 -0.00022 -0.00212 -0.00334 -0.00548 1.87523 A30 1.90944 0.00007 0.00021 -0.00369 -0.00324 1.90620 A31 2.09329 -0.00079 -0.00915 -0.00441 -0.01446 2.07884 A32 1.66847 0.00082 0.00387 0.00626 0.00951 1.67798 A33 1.87968 0.00018 0.00122 0.00093 0.00218 1.88186 A34 1.95176 -0.00078 -0.00435 -0.01024 -0.01442 1.93734 D1 -0.00571 -0.00005 0.00196 -0.00127 0.00069 -0.00503 D2 3.13350 -0.00005 -0.00430 0.00000 -0.00431 3.12919 D3 3.14073 -0.00003 0.00228 -0.00100 0.00128 -3.14118 D4 -0.00324 -0.00003 -0.00398 0.00026 -0.00372 -0.00697 D5 -0.00042 0.00001 0.00124 0.00368 0.00493 0.00451 D6 -3.13832 0.00004 0.00002 0.00249 0.00252 -3.13580 D7 3.13633 -0.00001 0.00093 0.00342 0.00434 3.14067 D8 -0.00157 0.00003 -0.00030 0.00223 0.00193 0.00036 D9 0.00868 0.00005 -0.00387 -0.00334 -0.00722 0.00146 D10 3.14079 -0.00020 -0.02081 -0.00731 -0.02812 3.11267 D11 -3.13054 0.00004 0.00241 -0.00461 -0.00221 -3.13275 D12 0.00157 -0.00020 -0.01454 -0.00858 -0.02312 -0.02154 D13 -0.00549 -0.00001 0.00256 0.00550 0.00807 0.00258 D14 -3.13634 -0.00021 0.00627 0.00656 0.01279 -3.12355 D15 -3.13690 0.00025 0.02073 0.00977 0.03067 -3.10623 D16 0.01543 0.00006 0.02443 0.01084 0.03539 0.05083 D17 1.12341 -0.00009 -0.02875 -0.03358 -0.06219 1.06122 D18 -3.12847 -0.00032 -0.03574 -0.03169 -0.06741 3.08731 D19 -1.00415 -0.00017 -0.03153 -0.03361 -0.06533 -1.06948 D20 -2.02811 -0.00035 -0.04646 -0.03773 -0.08416 -2.11228 D21 0.00319 -0.00057 -0.05345 -0.03584 -0.08938 -0.08619 D22 2.12751 -0.00043 -0.04925 -0.03776 -0.08730 2.04021 D23 -0.00055 -0.00003 0.00062 -0.00313 -0.00254 -0.00309 D24 3.13995 -0.00010 -0.00029 -0.00567 -0.00599 3.13397 D25 3.13062 0.00017 -0.00294 -0.00414 -0.00702 3.12360 D26 -0.01206 0.00009 -0.00385 -0.00667 -0.01047 -0.02253 D27 1.51843 0.00012 0.00830 0.01742 0.02579 1.54422 D28 -2.70846 0.00026 0.00811 0.01741 0.02567 -2.68279 D29 -0.56662 0.00032 0.00928 0.01759 0.02713 -0.53949 D30 -1.61248 -0.00008 0.01197 0.01848 0.03045 -1.58203 D31 0.44381 0.00006 0.01178 0.01847 0.03034 0.47415 D32 2.58565 0.00012 0.01295 0.01865 0.03179 2.61744 D33 0.00354 0.00003 -0.00254 -0.00149 -0.00401 -0.00046 D34 3.14144 -0.00001 -0.00131 -0.00029 -0.00159 3.13984 D35 -3.13696 0.00010 -0.00163 0.00105 -0.00056 -3.13751 D36 0.00094 0.00007 -0.00040 0.00225 0.00186 0.00279 D37 0.63836 -0.00027 0.04316 0.02578 0.06854 0.70689 D38 2.75891 -0.00052 0.03801 0.02634 0.06402 2.82293 D39 -1.51989 -0.00041 0.04068 0.02858 0.06920 -1.45069 D40 0.94809 -0.00023 -0.01361 -0.02097 -0.03463 0.91346 D41 -1.05993 0.00023 -0.01076 -0.01264 -0.02340 -1.08333 D42 -1.16118 -0.00023 -0.01297 -0.02245 -0.03535 -1.19653 D43 3.11399 0.00024 -0.01012 -0.01412 -0.02412 3.08987 D44 3.11368 -0.00023 -0.01427 -0.01868 -0.03296 3.08072 D45 1.10566 0.00023 -0.01142 -0.01035 -0.02173 1.08393 D46 -1.03932 0.00033 -0.01223 0.00015 -0.01172 -1.05104 D47 0.90865 0.00071 -0.01019 0.00142 -0.00875 0.89989 Item Value Threshold Converged? Maximum Force 0.002634 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.167123 0.001800 NO RMS Displacement 0.035911 0.001200 NO Predicted change in Energy=-1.001360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672441 0.424250 0.115895 2 6 0 1.737730 1.320270 0.046938 3 6 0 3.007986 0.968127 0.537498 4 6 0 3.202627 -0.303303 1.101578 5 6 0 2.121527 -1.204184 1.162679 6 6 0 0.866844 -0.844963 0.674206 7 1 0 3.853323 2.935991 0.917834 8 1 0 -0.305950 0.707688 -0.267299 9 1 0 1.584869 2.302891 -0.398993 10 6 0 4.098150 1.994356 0.379521 11 6 0 4.515229 -0.729512 1.658809 12 1 0 2.268651 -2.193797 1.592481 13 1 0 0.038807 -1.550134 0.725215 14 1 0 4.585490 -0.441650 2.727960 15 8 0 5.359606 1.638757 0.947901 16 8 0 5.870267 -0.375129 -0.608995 17 1 0 4.272750 2.216614 -0.696392 18 1 0 4.635901 -1.828308 1.624140 19 16 0 5.913681 0.056323 0.787506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393717 0.000000 3 C 2.434814 1.406486 0.000000 4 C 2.811182 2.427793 1.404495 0.000000 5 C 2.418141 2.786584 2.428085 1.408580 0.000000 6 C 1.400145 2.416639 2.808999 2.435554 1.393512 7 H 4.131580 2.800848 2.175256 3.309107 4.494454 8 H 1.088312 2.156532 3.420189 3.899492 3.404811 9 H 2.151029 1.089846 2.164225 3.414835 3.876390 10 C 3.777593 2.477213 1.505510 2.569546 3.840708 11 C 4.298694 3.809755 2.532015 1.488316 2.490235 12 H 3.403287 3.875467 3.414289 2.165009 1.088902 13 H 2.161240 3.403766 3.897808 3.421403 2.156103 14 H 4.783787 4.289753 3.045343 2.139292 3.017064 15 O 4.912919 3.745818 2.479575 2.906505 4.314348 16 O 5.308660 4.514697 3.363248 3.169783 4.228382 17 H 4.102999 2.789677 2.163523 3.275338 4.448119 18 H 4.801858 4.560757 3.413349 2.157078 2.631455 19 S 5.296888 4.425446 3.055643 2.752778 4.013735 6 7 8 9 10 6 C 0.000000 7 H 4.824316 0.000000 8 H 2.161620 4.865124 0.000000 9 H 3.402396 2.698283 2.477340 0.000000 10 C 4.311602 1.111934 4.633572 2.649124 0.000000 11 C 3.780673 3.797772 5.386947 4.692230 3.038090 12 H 2.151196 5.411197 4.301855 4.965252 4.728526 13 H 1.088813 5.891770 2.490322 4.301158 5.400110 14 H 4.267188 3.901420 5.849678 5.129724 3.418595 15 O 5.140884 1.988116 5.868741 4.062491 1.428558 16 O 5.186674 4.166867 6.279722 5.057719 3.119619 17 H 4.780375 1.816355 4.839987 2.705659 1.112417 18 H 4.009381 4.879533 5.867769 5.519843 4.055985 19 S 5.127935 3.543239 6.341979 5.019308 2.686741 11 12 13 14 15 11 C 0.000000 12 H 2.682470 0.000000 13 H 4.645792 2.477631 0.000000 14 H 1.109453 3.118826 5.090388 0.000000 15 O 2.612864 4.965678 6.207215 2.845339 0.000000 16 O 2.665455 4.596269 6.096448 3.576360 2.596236 17 H 3.779606 5.357898 5.842571 4.346304 2.053990 18 H 1.105946 2.395508 4.692412 1.773071 3.605771 19 S 1.825479 4.358586 6.090873 2.403629 1.684287 16 17 18 19 16 O 0.000000 17 H 3.045789 0.000000 18 H 2.936372 4.677407 0.000000 19 S 1.462276 3.092161 2.425801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.028587 0.515509 0.314260 2 6 0 1.897414 1.317550 0.174175 3 6 0 0.648410 0.752623 -0.140549 4 6 0 0.542613 -0.637168 -0.313442 5 6 0 1.690105 -1.440516 -0.165151 6 6 0 2.922981 -0.870503 0.146259 7 1 0 -0.358624 2.466647 -1.023581 8 1 0 3.989762 0.963826 0.558349 9 1 0 1.981827 2.394660 0.317255 10 6 0 -0.515885 1.702779 -0.231008 11 6 0 -0.744214 -1.294850 -0.669273 12 1 0 1.612326 -2.519315 -0.291054 13 1 0 3.802979 -1.501504 0.260087 14 1 0 -0.861021 -1.329207 -1.772025 15 8 0 -1.757589 1.112986 -0.619717 16 8 0 -2.071928 -0.404228 1.463476 17 1 0 -0.683406 2.209683 0.744931 18 1 0 -0.776566 -2.343833 -0.320411 19 16 0 -2.180701 -0.392722 0.005297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0964002 0.7513615 0.6292168 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 343.6110730313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002865 0.001973 0.000573 Ang= 0.40 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) = -0.779172213904E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.000089477 0.000092689 0.000034902 2 6 -0.000124341 -0.000180855 -0.000225644 3 6 -0.000268731 0.000699202 -0.000894305 4 6 -0.000710818 -0.000491568 0.000360060 5 6 0.000065472 0.000128010 -0.000059030 6 6 0.000113484 0.000107272 0.000223692 7 1 0.000123038 -0.000255320 -0.000233538 8 1 0.000018681 0.000023608 0.000033861 9 1 -0.000062960 0.000017322 0.000137438 10 6 0.000307099 -0.000448919 0.000534777 11 6 0.000688992 0.000070996 -0.000005031 12 1 0.000006505 0.000101789 -0.000004833 13 1 0.000046976 -0.000016746 -0.000038699 14 1 -0.000163027 -0.000195843 -0.000038152 15 8 -0.000296551 0.000986902 -0.000743212 16 8 -0.000010337 0.000272416 -0.000263052 17 1 0.000012838 -0.000140093 0.000498658 18 1 0.000050874 -0.000169154 -0.000016418 19 16 0.000113329 -0.000601709 0.000698527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986902 RMS 0.000342230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625378 RMS 0.000180133 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= -1.23D-04 DEPred=-1.00D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 4.3914D-01 7.6164D-01 Trust test= 1.23D+00 RLast= 2.54D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00712 0.01265 0.01612 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02599 0.04431 0.05766 0.05953 0.06788 Eigenvalues --- 0.07117 0.10054 0.10783 0.12166 0.12318 Eigenvalues --- 0.14779 0.15992 0.16001 0.16003 0.16010 Eigenvalues --- 0.19692 0.21373 0.22000 0.22728 0.23105 Eigenvalues --- 0.24511 0.24670 0.31877 0.32508 0.32752 Eigenvalues --- 0.33173 0.33433 0.34859 0.34909 0.34959 Eigenvalues --- 0.35009 0.35071 0.38025 0.41536 0.41550 Eigenvalues --- 0.43121 0.44538 0.45835 0.46297 0.55708 Eigenvalues --- 0.92011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.28528341D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17553 0.03444 -0.20997 Iteration 1 RMS(Cart)= 0.04657351 RMS(Int)= 0.00166226 Iteration 2 RMS(Cart)= 0.00193531 RMS(Int)= 0.00050806 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00050805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63374 -0.00018 -0.00004 -0.00079 -0.00075 2.63299 R2 2.64589 0.00003 -0.00052 0.00054 0.00024 2.64613 R3 2.05661 -0.00002 -0.00003 -0.00012 -0.00014 2.05647 R4 2.65787 0.00001 -0.00006 0.00013 -0.00007 2.65781 R5 2.05951 -0.00003 0.00001 -0.00004 -0.00003 2.05948 R6 2.65411 0.00054 -0.00040 -0.00102 -0.00173 2.65238 R7 2.84500 -0.00009 0.00145 -0.00077 0.00022 2.84522 R8 2.66183 -0.00035 0.00024 -0.00043 -0.00027 2.66156 R9 2.81251 0.00063 -0.00160 0.00310 0.00186 2.81437 R10 2.63336 -0.00013 -0.00028 -0.00061 -0.00076 2.63259 R11 2.05773 -0.00009 0.00005 -0.00019 -0.00014 2.05759 R12 2.05756 -0.00003 -0.00001 -0.00018 -0.00018 2.05737 R13 2.10125 -0.00036 0.00007 -0.00034 -0.00027 2.10098 R14 2.69958 -0.00052 0.00124 -0.00383 -0.00297 2.69662 R15 2.10216 -0.00051 0.00064 -0.00039 0.00025 2.10241 R16 2.09656 -0.00010 0.00059 0.00071 0.00130 2.09786 R17 2.08993 0.00017 0.00001 0.00110 0.00111 2.09105 R18 3.44965 0.00003 -0.00140 -0.00168 -0.00267 3.44699 R19 3.18284 0.00039 0.00403 0.00423 0.00830 3.19114 R20 2.76330 0.00017 0.00016 0.00122 0.00138 2.76468 A1 2.09022 0.00003 -0.00011 -0.00029 -0.00037 2.08985 A2 2.09705 -0.00004 0.00006 0.00012 0.00017 2.09721 A3 2.09590 0.00000 0.00005 0.00017 0.00021 2.09611 A4 2.10842 -0.00008 0.00040 -0.00060 -0.00053 2.10789 A5 2.08597 0.00001 -0.00009 0.00028 0.00035 2.08631 A6 2.08877 0.00008 -0.00031 0.00033 0.00018 2.08896 A7 2.08506 -0.00001 -0.00033 0.00123 0.00128 2.08634 A8 2.03389 0.00033 -0.00122 0.00005 0.00016 2.03404 A9 2.16381 -0.00032 0.00147 -0.00138 -0.00181 2.16199 A10 2.08292 -0.00005 -0.00008 -0.00089 -0.00093 2.08199 A11 2.13156 -0.00006 0.00186 0.00339 0.00428 2.13583 A12 2.06861 0.00011 -0.00179 -0.00255 -0.00344 2.06517 A13 2.10711 0.00000 0.00028 0.00035 0.00040 2.10751 A14 2.08825 -0.00003 0.00000 -0.00035 -0.00024 2.08801 A15 2.08781 0.00003 -0.00028 0.00001 -0.00016 2.08765 A16 2.09262 0.00012 -0.00015 0.00020 0.00013 2.09275 A17 2.09460 -0.00004 0.00008 -0.00003 0.00001 2.09461 A18 2.09596 -0.00008 0.00007 -0.00017 -0.00014 2.09582 A19 1.94659 -0.00002 -0.00030 0.00557 0.00604 1.95264 A20 2.01306 0.00058 -0.00187 -0.00862 -0.01314 1.99993 A21 1.92979 -0.00013 0.00018 -0.00384 -0.00323 1.92657 A22 1.78504 -0.00026 -0.00070 -0.00149 -0.00140 1.78364 A23 1.91091 0.00001 0.00096 -0.00010 0.00070 1.91161 A24 1.87125 -0.00020 0.00188 0.00907 0.01179 1.88304 A25 1.92022 -0.00010 -0.00056 -0.00432 -0.00473 1.91548 A26 1.94874 0.00001 -0.00101 -0.00233 -0.00317 1.94557 A27 1.95374 0.00002 0.00263 0.00873 0.01077 1.96450 A28 1.85572 -0.00005 0.00075 -0.00081 -0.00014 1.85558 A29 1.87523 0.00005 -0.00141 -0.00034 -0.00171 1.87352 A30 1.90620 0.00006 -0.00052 -0.00137 -0.00156 1.90463 A31 2.07884 -0.00014 -0.00449 -0.01954 -0.02609 2.05274 A32 1.67798 0.00013 0.00249 -0.00458 -0.00329 1.67469 A33 1.88186 0.00013 0.00064 0.00071 0.00118 1.88304 A34 1.93734 -0.00036 -0.00346 -0.00723 -0.01040 1.92695 D1 -0.00503 -0.00006 0.00054 0.00046 0.00097 -0.00406 D2 3.12919 0.00008 -0.00167 0.00285 0.00113 3.13032 D3 -3.14118 -0.00007 0.00071 -0.00063 0.00008 -3.14110 D4 -0.00697 0.00007 -0.00150 0.00176 0.00024 -0.00673 D5 0.00451 0.00000 0.00113 0.00097 0.00212 0.00662 D6 -3.13580 0.00004 0.00045 0.00122 0.00168 -3.13412 D7 3.14067 0.00001 0.00096 0.00206 0.00300 -3.13951 D8 0.00036 0.00005 0.00027 0.00230 0.00257 0.00293 D9 0.00146 0.00006 -0.00209 -0.00234 -0.00444 -0.00298 D10 3.11267 0.00011 -0.00937 -0.00616 -0.01563 3.09704 D11 -3.13275 -0.00008 0.00012 -0.00474 -0.00460 -3.13735 D12 -0.02154 -0.00003 -0.00716 -0.00855 -0.01579 -0.03733 D13 0.00258 0.00001 0.00196 0.00278 0.00478 0.00736 D14 -3.12355 -0.00003 0.00358 0.00697 0.01055 -3.11300 D15 -3.10623 -0.00006 0.00980 0.00686 0.01680 -3.08943 D16 0.05083 -0.00010 0.01142 0.01105 0.02257 0.07340 D17 1.06122 -0.00017 -0.01704 -0.07555 -0.09230 0.96892 D18 3.08731 -0.00013 -0.01945 -0.07925 -0.09859 2.98872 D19 -1.06948 -0.00008 -0.01819 -0.07658 -0.09510 -1.16457 D20 -2.11228 -0.00011 -0.02468 -0.07950 -0.10397 -2.21625 D21 -0.08619 -0.00007 -0.02708 -0.08320 -0.11025 -0.19645 D22 2.04021 -0.00002 -0.02582 -0.08053 -0.10676 1.93345 D23 -0.00309 -0.00007 -0.00031 -0.00139 -0.00175 -0.00484 D24 3.13397 -0.00001 -0.00111 -0.00040 -0.00154 3.13243 D25 3.12360 -0.00003 -0.00186 -0.00537 -0.00722 3.11638 D26 -0.02253 0.00003 -0.00266 -0.00438 -0.00701 -0.02954 D27 1.54422 0.00022 0.00630 0.04157 0.04789 1.59211 D28 -2.68279 0.00010 0.00623 0.03635 0.04275 -2.64003 D29 -0.53949 0.00020 0.00674 0.03925 0.04627 -0.49322 D30 -1.58203 0.00018 0.00789 0.04571 0.05359 -1.52844 D31 0.47415 0.00006 0.00783 0.04049 0.04845 0.52260 D32 2.61744 0.00016 0.00834 0.04338 0.05197 2.66942 D33 -0.00046 0.00007 -0.00124 -0.00050 -0.00172 -0.00218 D34 3.13984 0.00003 -0.00056 -0.00074 -0.00129 3.13856 D35 -3.13751 0.00001 -0.00044 -0.00149 -0.00193 -3.13945 D36 0.00279 -0.00004 0.00024 -0.00174 -0.00150 0.00129 D37 0.70689 -0.00007 0.02123 0.09589 0.11649 0.82338 D38 2.82293 0.00005 0.01934 0.09707 0.11592 2.93884 D39 -1.45069 -0.00013 0.02082 0.09980 0.12066 -1.33004 D40 0.91346 -0.00020 -0.00898 -0.02343 -0.03259 0.88088 D41 -1.08333 0.00011 -0.00640 -0.01396 -0.02033 -1.10365 D42 -1.19653 -0.00013 -0.00897 -0.02317 -0.03214 -1.22867 D43 3.08987 0.00018 -0.00639 -0.01369 -0.01988 3.06999 D44 3.08072 -0.00013 -0.00883 -0.02134 -0.03028 3.05044 D45 1.08393 0.00018 -0.00625 -0.01187 -0.01802 1.06591 D46 -1.05104 0.00020 -0.00466 -0.04375 -0.04755 -1.09859 D47 0.89989 0.00030 -0.00371 -0.04699 -0.05047 0.84942 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.212836 0.001800 NO RMS Displacement 0.046633 0.001200 NO Predicted change in Energy=-3.179250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663194 0.433889 0.137534 2 6 0 1.730610 1.326207 0.061835 3 6 0 3.005138 0.965311 0.534524 4 6 0 3.201501 -0.307758 1.091988 5 6 0 2.117961 -1.205027 1.159439 6 6 0 0.859885 -0.839511 0.685738 7 1 0 3.839742 2.960472 0.805206 8 1 0 -0.318713 0.723390 -0.231663 9 1 0 1.576330 2.312622 -0.375106 10 6 0 4.102544 1.979850 0.351998 11 6 0 4.514585 -0.742728 1.643925 12 1 0 2.266052 -2.197127 1.582942 13 1 0 0.030601 -1.542769 0.740686 14 1 0 4.564279 -0.503082 2.726752 15 8 0 5.324336 1.658803 1.015662 16 8 0 5.926442 -0.297651 -0.573227 17 1 0 4.326799 2.117898 -0.728935 18 1 0 4.645633 -1.838392 1.561672 19 16 0 5.923011 0.089892 0.837510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393320 0.000000 3 C 2.434073 1.406450 0.000000 4 C 2.811411 2.427876 1.403578 0.000000 5 C 2.417991 2.786023 2.426514 1.408439 0.000000 6 C 1.400272 2.416144 2.807554 2.435358 1.393108 7 H 4.113377 2.769812 2.179565 3.342293 4.521216 8 H 1.088236 2.156213 3.419583 3.899644 3.404605 9 H 2.150874 1.089832 2.164294 3.414666 3.875829 10 C 3.776920 2.477401 1.505625 2.567609 3.838486 11 C 4.299634 3.812351 2.535074 1.489302 2.488424 12 H 3.403028 3.874835 3.412688 2.164675 1.088829 13 H 2.161282 3.403218 3.896259 3.421005 2.155573 14 H 4.774979 4.298576 3.064794 2.137233 2.988925 15 O 4.898751 3.732997 2.468016 2.894756 4.301515 16 O 5.361167 4.543701 3.369896 3.193485 4.281354 17 H 4.124156 2.827063 2.161383 3.235099 4.414381 18 H 4.801172 4.556486 3.406906 2.156145 2.636678 19 S 5.317328 4.439186 3.061396 2.762155 4.032228 6 7 8 9 10 6 C 0.000000 7 H 4.830497 0.000000 8 H 2.161799 4.834499 0.000000 9 H 3.402150 2.633606 2.477382 0.000000 10 C 4.309875 1.111792 4.633235 2.649750 0.000000 11 C 3.779461 3.856495 5.387773 4.695210 3.041593 12 H 2.150675 5.448138 4.301537 4.964626 4.725999 13 H 1.088715 5.898550 2.490574 4.300966 5.398207 14 H 4.242813 4.026599 5.839525 5.145634 3.466643 15 O 5.126572 1.985611 5.854469 4.050834 1.426988 16 O 5.248676 4.107281 6.337282 5.077031 3.060989 17 H 4.771484 1.816795 4.875727 2.779962 1.112548 18 H 4.012096 4.924510 5.867155 5.513860 4.041934 19 S 5.149959 3.547010 6.364241 5.030368 2.668663 11 12 13 14 15 11 C 0.000000 12 H 2.678600 0.000000 13 H 4.643492 2.476857 0.000000 14 H 1.110142 3.075701 5.057632 0.000000 15 O 2.611085 4.954100 6.192681 2.859941 0.000000 16 O 2.665932 4.653550 6.167465 3.575969 2.591295 17 H 3.721413 5.311393 5.832460 4.343698 2.061424 18 H 1.106534 2.406564 4.696800 1.774002 3.604045 19 S 1.824068 4.377154 6.115182 2.401460 1.688678 16 17 18 19 16 O 0.000000 17 H 2.901376 0.000000 18 H 2.927823 4.582660 0.000000 19 S 1.463004 3.019016 2.423713 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039185 0.526290 0.288812 2 6 0 1.902521 1.320990 0.155443 3 6 0 0.651055 0.745108 -0.127920 4 6 0 0.548397 -0.646275 -0.281359 5 6 0 1.701758 -1.442095 -0.139475 6 6 0 2.936473 -0.862717 0.144335 7 1 0 -0.356070 2.506478 -0.924022 8 1 0 4.002489 0.982357 0.508600 9 1 0 1.984319 2.400701 0.279004 10 6 0 -0.522998 1.685453 -0.193177 11 6 0 -0.737300 -1.318829 -0.617031 12 1 0 1.626959 -2.522831 -0.248853 13 1 0 3.820503 -1.488532 0.254547 14 1 0 -0.835588 -1.411649 -1.718911 15 8 0 -1.730336 1.095395 -0.673243 16 8 0 -2.122817 -0.347500 1.443080 17 1 0 -0.729561 2.117702 0.810942 18 1 0 -0.773041 -2.348687 -0.213876 19 16 0 -2.189333 -0.391640 -0.017744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1222142 0.7468860 0.6254375 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 343.6312438717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006974 0.002259 0.000074 Ang= 0.84 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) = -0.779191517150E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 -0.000181578 -0.000071923 0.000112506 2 6 -0.000090018 -0.000095015 -0.000248414 3 6 -0.000714293 0.001338577 -0.001592307 4 6 -0.000133937 -0.000788647 0.000657387 5 6 0.000031762 -0.000212809 0.000158895 6 6 -0.000194046 0.000159102 0.000081216 7 1 -0.000012328 -0.000334702 -0.000300256 8 1 -0.000023317 -0.000005004 0.000007205 9 1 -0.000030827 -0.000002724 0.000099764 10 6 -0.000367399 0.000241345 0.000943867 11 6 0.000579773 -0.000346486 0.000080474 12 1 -0.000012114 0.000035495 0.000037922 13 1 -0.000021368 -0.000028112 -0.000030917 14 1 -0.000110116 -0.000247074 -0.000168470 15 8 0.000896653 0.000718323 -0.001252460 16 8 0.000029606 0.000301076 -0.000361793 17 1 0.000076394 0.000079472 0.000466578 18 1 0.000026768 -0.000076807 -0.000037428 19 16 0.000250383 -0.000664088 0.001346231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592307 RMS 0.000490479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493770 RMS 0.000272087 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 10 11 DE= -1.93D-06 DEPred=-3.18D-05 R= 6.07D-02 Trust test= 6.07D-02 RLast= 3.60D-01 DXMaxT set to 2.20D-01 ITU= -1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00632 0.01280 0.01617 0.01746 Eigenvalues --- 0.02015 0.02094 0.02118 0.02121 0.02134 Eigenvalues --- 0.02536 0.04313 0.05324 0.05997 0.06766 Eigenvalues --- 0.07122 0.10129 0.10909 0.12021 0.12237 Eigenvalues --- 0.14637 0.15989 0.16001 0.16003 0.16012 Eigenvalues --- 0.19368 0.21350 0.21999 0.22747 0.23037 Eigenvalues --- 0.24247 0.24699 0.31672 0.32514 0.32751 Eigenvalues --- 0.33191 0.33540 0.34849 0.34907 0.34935 Eigenvalues --- 0.35001 0.35068 0.37929 0.40409 0.41641 Eigenvalues --- 0.43670 0.44686 0.45832 0.46348 0.56113 Eigenvalues --- 0.91998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.19762959D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32942 1.26806 -0.87190 0.27442 Iteration 1 RMS(Cart)= 0.00905743 RMS(Int)= 0.00010494 Iteration 2 RMS(Cart)= 0.00010802 RMS(Int)= 0.00005118 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00024 0.00099 -0.00125 -0.00024 2.63275 R2 2.64613 0.00008 0.00008 -0.00125 -0.00114 2.64499 R3 2.05647 0.00002 0.00020 -0.00030 -0.00010 2.05637 R4 2.65781 0.00021 0.00068 -0.00104 -0.00038 2.65743 R5 2.05948 -0.00004 0.00022 -0.00027 -0.00005 2.05943 R6 2.65238 0.00149 0.00189 -0.00050 0.00133 2.65371 R7 2.84522 0.00043 0.00129 -0.00058 0.00070 2.84592 R8 2.66156 0.00017 0.00178 -0.00300 -0.00124 2.66033 R9 2.81437 0.00080 -0.00080 -0.00057 -0.00139 2.81298 R10 2.63259 0.00026 0.00109 -0.00167 -0.00057 2.63203 R11 2.05759 -0.00002 0.00034 -0.00063 -0.00028 2.05730 R12 2.05737 0.00003 0.00029 -0.00035 -0.00006 2.05731 R13 2.10098 -0.00041 0.00028 -0.00100 -0.00072 2.10026 R14 2.69662 0.00055 0.00354 -0.00256 0.00100 2.69762 R15 2.10241 -0.00043 -0.00020 -0.00107 -0.00127 2.10115 R16 2.09786 -0.00022 0.00049 -0.00015 0.00034 2.09821 R17 2.09105 0.00008 -0.00008 0.00106 0.00098 2.09202 R18 3.44699 0.00022 -0.00058 -0.00209 -0.00265 3.44434 R19 3.19114 0.00051 0.00120 0.00173 0.00296 3.19410 R20 2.76468 0.00027 -0.00082 0.00030 -0.00052 2.76416 A1 2.08985 0.00013 0.00009 -0.00012 -0.00003 2.08982 A2 2.09721 -0.00005 -0.00027 -0.00008 -0.00035 2.09686 A3 2.09611 -0.00008 0.00018 0.00020 0.00038 2.09649 A4 2.10789 0.00001 0.00080 -0.00043 0.00034 2.10823 A5 2.08631 -0.00002 -0.00050 -0.00003 -0.00051 2.08580 A6 2.08896 0.00001 -0.00031 0.00048 0.00019 2.08914 A7 2.08634 -0.00015 -0.00081 0.00002 -0.00077 2.08557 A8 2.03404 0.00073 -0.00167 0.00144 -0.00011 2.03393 A9 2.16199 -0.00057 0.00250 -0.00117 0.00114 2.16313 A10 2.08199 -0.00015 -0.00008 0.00009 0.00004 2.08203 A11 2.13583 0.00017 -0.00041 0.00174 0.00116 2.13699 A12 2.06517 -0.00002 0.00052 -0.00186 -0.00120 2.06397 A13 2.10751 0.00000 0.00014 0.00010 0.00021 2.10772 A14 2.08801 0.00000 0.00031 -0.00036 -0.00003 2.08798 A15 2.08765 0.00000 -0.00045 0.00026 -0.00017 2.08748 A16 2.09275 0.00016 -0.00012 0.00033 0.00020 2.09295 A17 2.09461 -0.00009 0.00013 0.00016 0.00030 2.09491 A18 2.09582 -0.00007 -0.00001 -0.00049 -0.00050 2.09532 A19 1.95264 -0.00002 -0.00440 0.00039 -0.00394 1.94870 A20 1.99993 0.00044 0.00686 0.00264 0.00935 2.00927 A21 1.92657 -0.00006 0.00142 -0.00118 0.00024 1.92681 A22 1.78364 -0.00001 0.00123 -0.00071 0.00055 1.78419 A23 1.91161 -0.00007 0.00098 -0.00050 0.00047 1.91208 A24 1.88304 -0.00031 -0.00633 -0.00069 -0.00697 1.87607 A25 1.91548 -0.00014 0.00266 -0.00327 -0.00057 1.91491 A26 1.94557 0.00002 0.00149 -0.00352 -0.00197 1.94360 A27 1.96450 0.00012 -0.00228 0.00710 0.00467 1.96918 A28 1.85558 -0.00004 0.00066 -0.00098 -0.00034 1.85524 A29 1.87352 -0.00003 -0.00153 0.00244 0.00090 1.87442 A30 1.90463 0.00005 -0.00095 -0.00201 -0.00288 1.90175 A31 2.05274 0.00018 0.01141 -0.00236 0.00896 2.06170 A32 1.67469 0.00023 0.00681 0.00557 0.01222 1.68691 A33 1.88304 0.00006 0.00017 0.00103 0.00128 1.88433 A34 1.92695 -0.00050 -0.00043 -0.00841 -0.00882 1.91813 D1 -0.00406 -0.00006 -0.00079 -0.00092 -0.00171 -0.00577 D2 3.13032 0.00007 -0.00214 0.00367 0.00152 3.13185 D3 -3.14110 -0.00006 0.00007 -0.00304 -0.00296 3.13912 D4 -0.00673 0.00007 -0.00128 0.00155 0.00027 -0.00645 D5 0.00662 0.00000 0.00118 -0.00139 -0.00021 0.00642 D6 -3.13412 0.00003 0.00037 0.00010 0.00048 -3.13364 D7 -3.13951 0.00000 0.00032 0.00073 0.00104 -3.13847 D8 0.00293 0.00003 -0.00049 0.00222 0.00173 0.00466 D9 -0.00298 0.00007 -0.00026 0.00162 0.00136 -0.00161 D10 3.09704 0.00016 -0.00052 0.00920 0.00865 3.10569 D11 -3.13735 -0.00006 0.00109 -0.00297 -0.00188 -3.13922 D12 -0.03733 0.00002 0.00083 0.00461 0.00541 -0.03192 D13 0.00736 -0.00001 0.00090 -0.00002 0.00088 0.00824 D14 -3.11300 0.00000 -0.00118 0.00209 0.00090 -3.11209 D15 -3.08943 -0.00014 0.00129 -0.00826 -0.00694 -3.09638 D16 0.07340 -0.00013 -0.00080 -0.00615 -0.00692 0.06648 D17 0.96892 -0.00023 0.03275 -0.02294 0.00981 0.97873 D18 2.98872 0.00005 0.03579 -0.02182 0.01398 3.00269 D19 -1.16457 -0.00008 0.03352 -0.02174 0.01176 -1.15282 D20 -2.21625 -0.00012 0.03238 -0.01496 0.01741 -2.19884 D21 -0.19645 0.00015 0.03542 -0.01384 0.02157 -0.17487 D22 1.93345 0.00002 0.03315 -0.01375 0.01935 1.95280 D23 -0.00484 -0.00006 -0.00051 -0.00229 -0.00281 -0.00765 D24 3.13243 0.00002 -0.00247 0.00020 -0.00227 3.13016 D25 3.11638 -0.00006 0.00147 -0.00427 -0.00280 3.11358 D26 -0.02954 0.00001 -0.00048 -0.00179 -0.00226 -0.03180 D27 1.59211 0.00019 -0.01902 0.02927 0.01027 1.60237 D28 -2.64003 0.00006 -0.01559 0.02385 0.00829 -2.63174 D29 -0.49322 0.00024 -0.01741 0.02383 0.00648 -0.48674 D30 -1.52844 0.00020 -0.02108 0.03135 0.01027 -1.51817 D31 0.52260 0.00008 -0.01765 0.02593 0.00830 0.53090 D32 2.66942 0.00025 -0.01947 0.02590 0.00649 2.67590 D33 -0.00218 0.00007 -0.00053 0.00300 0.00248 0.00030 D34 3.13856 0.00004 0.00028 0.00151 0.00179 3.14035 D35 -3.13945 -0.00001 0.00142 0.00052 0.00194 -3.13751 D36 0.00129 -0.00004 0.00223 -0.00097 0.00125 0.00255 D37 0.82338 -0.00035 -0.04919 0.00981 -0.03948 0.78390 D38 2.93884 -0.00014 -0.05007 0.01121 -0.03894 2.89991 D39 -1.33004 -0.00034 -0.05090 0.01005 -0.04088 -1.37092 D40 0.88088 -0.00037 0.00496 -0.02148 -0.01655 0.86433 D41 -1.10365 0.00006 0.00265 -0.01487 -0.01223 -1.11588 D42 -1.22867 -0.00025 0.00405 -0.02339 -0.01932 -1.24799 D43 3.06999 0.00017 0.00174 -0.01678 -0.01501 3.05498 D44 3.05044 -0.00022 0.00459 -0.02251 -0.01794 3.03249 D45 1.06591 0.00021 0.00228 -0.01590 -0.01363 1.05228 D46 -1.09859 0.00045 0.02829 0.00799 0.03634 -1.06225 D47 0.84942 0.00049 0.03145 0.00940 0.04077 0.89019 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.040515 0.001800 NO RMS Displacement 0.009052 0.001200 NO Predicted change in Energy=-6.539162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662077 0.433564 0.138236 2 6 0 1.730172 1.324406 0.057271 3 6 0 3.005122 0.964519 0.528996 4 6 0 3.201040 -0.307954 1.089740 5 6 0 2.117525 -1.204028 1.159778 6 6 0 0.858836 -0.838088 0.688922 7 1 0 3.835771 2.955799 0.817482 8 1 0 -0.320623 0.723968 -0.227974 9 1 0 1.574897 2.310248 -0.380544 10 6 0 4.100533 1.982515 0.350737 11 6 0 4.512746 -0.743687 1.642368 12 1 0 2.265744 -2.195795 1.583629 13 1 0 0.029271 -1.540650 0.747731 14 1 0 4.558061 -0.511172 2.727126 15 8 0 5.334301 1.664235 0.994412 16 8 0 5.947881 -0.306412 -0.561125 17 1 0 4.316520 2.134275 -0.729352 18 1 0 4.643682 -1.839392 1.553770 19 16 0 5.926375 0.087934 0.847279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393191 0.000000 3 C 2.434022 1.406251 0.000000 4 C 2.810968 2.427766 1.404281 0.000000 5 C 2.417350 2.785416 2.426584 1.407785 0.000000 6 C 1.399668 2.415490 2.807403 2.434671 1.392808 7 H 4.110399 2.770002 2.176787 3.336029 4.513723 8 H 1.088184 2.155841 3.419276 3.899147 3.404055 9 H 2.150422 1.089806 2.164207 3.414830 3.875200 10 C 3.777219 2.477467 1.505994 2.569331 3.839391 11 C 4.298370 3.812120 2.535842 1.488567 2.486341 12 H 3.402122 3.874070 3.412698 2.163942 1.088678 13 H 2.160891 3.402697 3.896076 3.420034 2.154972 14 H 4.772166 4.300516 3.069375 2.136314 2.982087 15 O 4.906859 3.739447 2.476144 2.906788 4.312995 16 O 5.382973 4.564105 3.385774 3.204761 4.294049 17 H 4.123115 2.822031 2.161373 3.243127 4.421386 18 H 4.798254 4.553863 3.405430 2.154493 2.634462 19 S 5.323066 4.445346 3.066501 2.764591 4.034125 6 7 8 9 10 6 C 0.000000 7 H 4.824133 0.000000 8 H 2.161445 4.832149 0.000000 9 H 3.401254 2.638855 2.476400 0.000000 10 C 4.310310 1.111409 4.633084 2.649720 0.000000 11 C 3.777437 3.850315 5.386431 4.695706 3.044735 12 H 2.150176 5.439750 4.300723 4.963836 4.727023 13 H 1.088682 5.891720 2.490567 4.300161 5.398655 14 H 4.236203 4.023473 5.836073 5.149495 3.474915 15 O 5.136607 1.986211 5.861441 4.054745 1.427517 16 O 5.267227 4.123540 6.361354 5.099266 3.079509 17 H 4.775147 1.816236 4.872724 2.769320 1.111878 18 H 4.009443 4.918200 5.864278 5.511672 4.043423 19 S 5.153887 3.549107 6.370690 5.038015 2.677628 11 12 13 14 15 11 C 0.000000 12 H 2.676020 0.000000 13 H 4.640805 2.475834 0.000000 14 H 1.110323 3.065983 5.048541 0.000000 15 O 2.625431 4.966190 6.202861 2.887428 0.000000 16 O 2.665747 4.661316 6.185984 3.575769 2.584497 17 H 3.734464 5.320250 5.836724 4.359354 2.056253 18 H 1.107051 2.404684 4.693798 1.774335 3.614586 19 S 1.822665 4.376968 6.118663 2.401049 1.690243 16 17 18 19 16 O 0.000000 17 H 2.940509 0.000000 18 H 2.919544 4.594530 0.000000 19 S 1.462728 3.043831 2.420540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.043480 0.523322 0.288266 2 6 0 1.907396 1.319331 0.159180 3 6 0 0.654820 0.745841 -0.123135 4 6 0 0.550821 -0.645966 -0.278266 5 6 0 1.702992 -1.442635 -0.137985 6 6 0 2.938842 -0.864802 0.142546 7 1 0 -0.346200 2.498818 -0.937647 8 1 0 4.007920 0.978524 0.504576 9 1 0 1.991533 2.398872 0.282423 10 6 0 -0.516493 1.689707 -0.194970 11 6 0 -0.734194 -1.318197 -0.613938 12 1 0 1.626747 -2.523203 -0.246512 13 1 0 3.822210 -1.492007 0.249806 14 1 0 -0.827437 -1.419263 -1.715713 15 8 0 -1.736066 1.108198 -0.655724 16 8 0 -2.141909 -0.355863 1.435075 17 1 0 -0.715692 2.136817 0.803371 18 1 0 -0.770990 -2.345691 -0.203493 19 16 0 -2.190642 -0.393198 -0.026364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1226217 0.7449684 0.6228876 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 343.4389612114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001074 0.000579 0.000335 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779703816314E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412058 0.000158824 -0.000029197 2 6 0.000108584 0.000248463 -0.000165479 3 6 0.000137765 0.000893730 -0.000746602 4 6 -0.000014257 0.000210433 0.000056369 5 6 -0.000008496 -0.000539054 0.000285041 6 6 -0.000563538 -0.000223245 -0.000008815 7 1 0.000126949 -0.000071043 -0.000165063 8 1 -0.000078597 -0.000022190 -0.000066870 9 1 0.000017618 0.000026126 -0.000002508 10 6 0.000068940 -0.000337770 0.000555793 11 6 0.000735450 -0.000175299 0.000397437 12 1 -0.000024944 -0.000083422 0.000128470 13 1 -0.000103646 -0.000052462 -0.000027822 14 1 -0.000049633 -0.000246534 -0.000209644 15 8 -0.000005115 -0.000802924 -0.000019081 16 8 0.000011548 -0.000321731 -0.000404334 17 1 -0.000078668 0.000120918 0.000028067 18 1 0.000070942 -0.000064806 0.000045678 19 16 0.000061157 0.001281987 0.000348561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281987 RMS 0.000338631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960002 RMS 0.000227896 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= -5.12D-05 DEPred=-6.54D-05 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 3.6927D-01 3.2946D-01 Trust test= 7.83D-01 RLast= 1.10D-01 DXMaxT set to 3.29D-01 ITU= 1 -1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00642 0.01476 0.01619 0.01758 Eigenvalues --- 0.02017 0.02108 0.02119 0.02121 0.02137 Eigenvalues --- 0.02522 0.04413 0.05712 0.06362 0.06825 Eigenvalues --- 0.07181 0.10153 0.10942 0.12065 0.12300 Eigenvalues --- 0.14994 0.15989 0.16001 0.16003 0.16025 Eigenvalues --- 0.19586 0.21440 0.22002 0.22764 0.23011 Eigenvalues --- 0.24142 0.24693 0.32151 0.32606 0.32815 Eigenvalues --- 0.33196 0.33678 0.34860 0.34910 0.34996 Eigenvalues --- 0.35011 0.35845 0.37914 0.40187 0.41692 Eigenvalues --- 0.43701 0.45272 0.45851 0.46521 0.58814 Eigenvalues --- 0.92259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.05749814D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05882 0.12503 -0.08719 -0.47253 0.37586 Iteration 1 RMS(Cart)= 0.01257256 RMS(Int)= 0.00013220 Iteration 2 RMS(Cart)= 0.00010985 RMS(Int)= 0.00009965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00058 0.00014 0.00075 0.00088 2.63363 R2 2.64499 0.00051 0.00069 -0.00004 0.00061 2.64560 R3 2.05637 0.00009 0.00005 0.00010 0.00015 2.05652 R4 2.65743 0.00032 0.00035 -0.00015 0.00023 2.65766 R5 2.05943 0.00002 0.00008 -0.00007 0.00001 2.05944 R6 2.65371 0.00068 0.00058 0.00044 0.00109 2.65479 R7 2.84592 -0.00022 -0.00086 0.00019 -0.00054 2.84537 R8 2.66033 0.00084 0.00040 0.00071 0.00112 2.66144 R9 2.81298 0.00096 0.00231 0.00011 0.00232 2.81531 R10 2.63203 0.00075 0.00044 0.00072 0.00113 2.63316 R11 2.05730 0.00012 0.00002 0.00019 0.00022 2.05752 R12 2.05731 0.00011 0.00005 0.00015 0.00020 2.05751 R13 2.10026 -0.00016 -0.00012 -0.00036 -0.00048 2.09978 R14 2.69762 -0.00008 -0.00113 0.00000 -0.00103 2.69658 R15 2.10115 -0.00003 -0.00077 0.00091 0.00013 2.10128 R16 2.09821 -0.00026 0.00026 -0.00069 -0.00043 2.09777 R17 2.09202 0.00007 0.00058 0.00002 0.00060 2.09262 R18 3.44434 0.00020 -0.00023 -0.00015 -0.00050 3.44384 R19 3.19410 -0.00074 0.00047 -0.00079 -0.00033 3.19377 R20 2.76416 0.00048 0.00009 0.00056 0.00065 2.76481 A1 2.08982 0.00005 -0.00003 0.00005 0.00002 2.08984 A2 2.09686 0.00000 -0.00014 0.00029 0.00015 2.09701 A3 2.09649 -0.00006 0.00016 -0.00033 -0.00017 2.09633 A4 2.10823 0.00007 -0.00032 0.00039 0.00013 2.10836 A5 2.08580 -0.00001 0.00001 0.00008 0.00007 2.08587 A6 2.08914 -0.00006 0.00030 -0.00047 -0.00019 2.08895 A7 2.08557 0.00003 0.00059 -0.00029 0.00023 2.08580 A8 2.03393 0.00031 0.00063 0.00100 0.00142 2.03536 A9 2.16313 -0.00034 -0.00130 -0.00067 -0.00154 2.16159 A10 2.08203 -0.00006 -0.00042 0.00005 -0.00037 2.08166 A11 2.13699 -0.00014 -0.00005 0.00125 0.00135 2.13834 A12 2.06397 0.00020 0.00046 -0.00133 -0.00100 2.06297 A13 2.10772 -0.00006 -0.00003 0.00012 0.00012 2.10784 A14 2.08798 0.00005 0.00002 0.00006 0.00007 2.08805 A15 2.08748 0.00001 0.00000 -0.00018 -0.00019 2.08729 A16 2.09295 -0.00004 0.00019 -0.00028 -0.00011 2.09285 A17 2.09491 -0.00002 -0.00001 -0.00009 -0.00009 2.09482 A18 2.09532 0.00006 -0.00018 0.00037 0.00020 2.09552 A19 1.94870 0.00000 0.00105 0.00000 0.00087 1.94957 A20 2.00927 0.00030 -0.00070 -0.00072 -0.00089 2.00838 A21 1.92681 -0.00003 -0.00115 0.00079 -0.00041 1.92639 A22 1.78419 -0.00008 0.00072 -0.00094 -0.00035 1.78385 A23 1.91208 -0.00010 -0.00022 -0.00127 -0.00146 1.91062 A24 1.87607 -0.00011 0.00040 0.00202 0.00222 1.87830 A25 1.91491 -0.00007 -0.00052 -0.00094 -0.00148 1.91343 A26 1.94360 0.00012 0.00014 -0.00152 -0.00136 1.94224 A27 1.96918 -0.00002 0.00170 0.00278 0.00447 1.97365 A28 1.85524 -0.00009 -0.00062 -0.00065 -0.00127 1.85397 A29 1.87442 0.00004 0.00002 0.00057 0.00063 1.87504 A30 1.90175 0.00001 -0.00085 -0.00038 -0.00127 1.90048 A31 2.06170 0.00032 -0.00218 -0.00112 -0.00292 2.05878 A32 1.68691 -0.00006 -0.00044 0.00149 0.00122 1.68814 A33 1.88433 -0.00011 0.00004 -0.00030 -0.00029 1.88404 A34 1.91813 0.00014 -0.00216 -0.00019 -0.00241 1.91572 D1 -0.00577 0.00000 -0.00061 0.00099 0.00038 -0.00538 D2 3.13185 0.00002 0.00152 -0.00035 0.00117 3.13302 D3 3.13912 0.00001 -0.00091 0.00116 0.00026 3.13937 D4 -0.00645 0.00004 0.00122 -0.00018 0.00104 -0.00541 D5 0.00642 -0.00001 0.00038 -0.00149 -0.00111 0.00530 D6 -3.13364 0.00000 0.00057 -0.00103 -0.00046 -3.13410 D7 -3.13847 -0.00002 0.00068 -0.00167 -0.00099 -3.13945 D8 0.00466 -0.00002 0.00088 -0.00121 -0.00033 0.00433 D9 -0.00161 0.00002 0.00004 0.00128 0.00133 -0.00029 D10 3.10569 0.00008 0.00286 0.00234 0.00520 3.11089 D11 -3.13922 -0.00001 -0.00209 0.00262 0.00054 -3.13869 D12 -0.03192 0.00006 0.00073 0.00368 0.00441 -0.02751 D13 0.00824 -0.00002 0.00073 -0.00302 -0.00228 0.00595 D14 -3.11209 0.00003 0.00084 -0.00154 -0.00069 -3.11279 D15 -3.09638 -0.00011 -0.00226 -0.00419 -0.00652 -3.10290 D16 0.06648 -0.00006 -0.00216 -0.00272 -0.00493 0.06155 D17 0.97873 -0.00004 -0.01144 -0.00846 -0.01994 0.95878 D18 3.00269 0.00005 -0.01018 -0.01016 -0.02036 2.98233 D19 -1.15282 0.00011 -0.01108 -0.00739 -0.01839 -1.17121 D20 -2.19884 0.00004 -0.00850 -0.00734 -0.01584 -2.21468 D21 -0.17487 0.00013 -0.00725 -0.00903 -0.01626 -0.19113 D22 1.95280 0.00019 -0.00814 -0.00627 -0.01429 1.93851 D23 -0.00765 0.00002 -0.00097 0.00254 0.00158 -0.00607 D24 3.13016 0.00006 -0.00088 0.00286 0.00199 3.13214 D25 3.11358 -0.00004 -0.00105 0.00115 0.00008 3.11366 D26 -0.03180 0.00001 -0.00096 0.00147 0.00049 -0.03131 D27 1.60237 0.00008 0.00873 0.01402 0.02272 1.62509 D28 -2.63174 0.00000 0.00774 0.01171 0.01941 -2.61233 D29 -0.48674 0.00009 0.00797 0.01213 0.02002 -0.46672 D30 -1.51817 0.00013 0.00883 0.01547 0.02428 -1.49389 D31 0.53090 0.00005 0.00784 0.01316 0.02098 0.55188 D32 2.67590 0.00015 0.00807 0.01358 0.02159 2.69749 D33 0.00030 0.00000 0.00041 -0.00028 0.00013 0.00042 D34 3.14035 0.00000 0.00021 -0.00074 -0.00053 3.13982 D35 -3.13751 -0.00005 0.00033 -0.00060 -0.00028 -3.13779 D36 0.00255 -0.00005 0.00013 -0.00106 -0.00093 0.00161 D37 0.78390 0.00011 0.00925 0.00965 0.01912 0.80302 D38 2.89991 0.00021 0.01071 0.00863 0.01948 2.91938 D39 -1.37092 0.00002 0.01094 0.00756 0.01856 -1.35236 D40 0.86433 -0.00010 -0.00512 -0.00976 -0.01487 0.84946 D41 -1.11588 -0.00019 -0.00261 -0.01007 -0.01268 -1.12857 D42 -1.24799 -0.00003 -0.00551 -0.01069 -0.01623 -1.26422 D43 3.05498 -0.00012 -0.00301 -0.01101 -0.01404 3.04095 D44 3.03249 0.00005 -0.00437 -0.01004 -0.01443 3.01806 D45 1.05228 -0.00004 -0.00186 -0.01035 -0.01224 1.04004 D46 -1.06225 -0.00005 -0.00307 -0.00044 -0.00356 -1.06582 D47 0.89019 -0.00016 -0.00384 -0.00017 -0.00400 0.88619 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.047028 0.001800 NO RMS Displacement 0.012566 0.001200 NO Predicted change in Energy=-1.020689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658585 0.435405 0.141996 2 6 0 1.728572 1.324135 0.055039 3 6 0 3.004532 0.963031 0.523450 4 6 0 3.200674 -0.309337 1.085793 5 6 0 2.114816 -1.202914 1.162968 6 6 0 0.854513 -0.835301 0.695978 7 1 0 3.830743 2.958429 0.797187 8 1 0 -0.324818 0.726625 -0.221902 9 1 0 1.573736 2.309411 -0.384215 10 6 0 4.100955 1.979643 0.345936 11 6 0 4.514064 -0.748335 1.635136 12 1 0 2.262200 -2.193747 1.589579 13 1 0 0.023466 -1.535838 0.759797 14 1 0 4.552918 -0.535335 2.723910 15 8 0 5.326034 1.669728 1.008790 16 8 0 5.971107 -0.286650 -0.548627 17 1 0 4.328324 2.119311 -0.733520 18 1 0 4.648761 -1.842334 1.528883 19 16 0 5.930745 0.098358 0.862303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393656 0.000000 3 C 2.434618 1.406371 0.000000 4 C 2.812046 2.428532 1.404856 0.000000 5 C 2.418074 2.786157 2.427323 1.408376 0.000000 6 C 1.399991 2.416185 2.808265 2.435789 1.393408 7 H 4.105790 2.764204 2.176963 3.340445 4.516080 8 H 1.088262 2.156415 3.419943 3.900304 3.404821 9 H 2.150883 1.089810 2.164202 3.415507 3.875948 10 C 3.778383 2.478409 1.505707 2.568526 3.839396 11 C 4.300630 3.814552 2.538367 1.489796 2.487162 12 H 3.402869 3.874928 3.413640 2.164610 1.088792 13 H 2.161215 3.403456 3.897045 3.421290 2.155720 14 H 4.772257 4.307834 3.079711 2.136134 2.970949 15 O 4.905096 3.737755 2.474742 2.905131 4.311353 16 O 5.405665 4.578007 3.392878 3.216698 4.317416 17 H 4.131470 2.830695 2.160875 3.237255 4.419668 18 H 4.799276 4.552609 3.403595 2.154847 2.638868 19 S 5.331801 4.451119 3.070049 2.769378 4.042897 6 7 8 9 10 6 C 0.000000 7 H 4.822922 0.000000 8 H 2.161697 4.825782 0.000000 9 H 3.401957 2.628881 2.477108 0.000000 10 C 4.311128 1.111154 4.634648 2.651170 0.000000 11 C 3.779140 3.861241 5.388773 4.698203 3.045416 12 H 2.150694 5.443632 4.301476 4.964703 4.727034 13 H 1.088789 5.890262 2.490738 4.300934 5.399611 14 H 4.228557 4.054650 5.836322 5.160285 3.490579 15 O 5.134932 1.985302 5.859708 4.053319 1.426969 16 O 5.294299 4.113747 6.385307 5.109152 3.071449 17 H 4.779179 1.815150 4.883958 2.783146 1.111949 18 H 4.013000 4.924618 5.865261 5.509329 4.038188 19 S 5.164060 3.548838 6.379834 5.042429 2.674696 11 12 13 14 15 11 C 0.000000 12 H 2.676226 0.000000 13 H 4.642397 2.476552 0.000000 14 H 1.110093 3.047035 5.037328 0.000000 15 O 2.626525 4.964961 6.201200 2.898560 0.000000 16 O 2.665510 4.686676 6.216661 3.575276 2.582457 17 H 3.724033 5.316778 5.841395 4.364792 2.057473 18 H 1.107369 2.413058 4.698806 1.773561 3.614385 19 S 1.822400 4.386445 6.130011 2.401156 1.690070 16 17 18 19 16 O 0.000000 17 H 2.919173 0.000000 18 H 2.912868 4.573377 0.000000 19 S 1.463073 3.032929 2.419524 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048293 0.526005 0.282958 2 6 0 1.909770 1.320147 0.158946 3 6 0 0.656535 0.744258 -0.116069 4 6 0 0.553330 -0.648585 -0.267588 5 6 0 1.708340 -1.443275 -0.133627 6 6 0 2.945391 -0.862749 0.138917 7 1 0 -0.342686 2.502010 -0.922936 8 1 0 4.013169 0.983002 0.493864 9 1 0 1.992732 2.400059 0.279747 10 6 0 -0.516647 1.685178 -0.190005 11 6 0 -0.732823 -1.325444 -0.594948 12 1 0 1.633618 -2.524169 -0.241110 13 1 0 3.830639 -1.488218 0.241812 14 1 0 -0.819454 -1.449870 -1.694639 15 8 0 -1.728875 1.103782 -0.668256 16 8 0 -2.163137 -0.341243 1.427549 17 1 0 -0.725266 2.123180 0.810526 18 1 0 -0.771541 -2.344875 -0.164217 19 16 0 -2.194265 -0.392165 -0.034306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1300590 0.7425077 0.6208364 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 343.3401340567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002005 0.000826 0.000093 Ang= 0.25 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) = -0.779879144382E-01 A.U. after 14 cycles NFock= 13 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 0.000003695 0.000013769 0.000065543 2 6 0.000043321 -0.000109852 -0.000035076 3 6 -0.000054793 0.000259428 -0.000183562 4 6 -0.000019628 0.000142535 0.000058554 5 6 0.000015393 -0.000046088 0.000051630 6 6 -0.000034671 0.000011373 -0.000044692 7 1 0.000044181 0.000037346 -0.000056277 8 1 0.000001027 -0.000015888 -0.000032126 9 1 0.000005540 -0.000009617 0.000001557 10 6 -0.000161665 -0.000074442 0.000086194 11 6 0.000025098 -0.000227706 0.000125467 12 1 -0.000023896 0.000021251 0.000063938 13 1 -0.000007870 0.000008348 0.000006215 14 1 0.000007659 -0.000131305 -0.000130378 15 8 0.000184808 -0.000737741 0.000102145 16 8 0.000012284 -0.000332492 -0.000267327 17 1 0.000002147 0.000093291 -0.000009129 18 1 -0.000008515 0.000005379 -0.000031927 19 16 -0.000034115 0.001092410 0.000229250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092410 RMS 0.000202571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574198 RMS 0.000092306 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= -1.75D-05 DEPred=-1.02D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 5.5408D-01 2.5431D-01 Trust test= 1.72D+00 RLast= 8.48D-02 DXMaxT set to 3.29D-01 ITU= 1 1 -1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00441 0.01330 0.01620 0.01796 Eigenvalues --- 0.01999 0.02097 0.02119 0.02121 0.02135 Eigenvalues --- 0.02523 0.04393 0.05878 0.06504 0.06699 Eigenvalues --- 0.07085 0.10169 0.10980 0.12041 0.12294 Eigenvalues --- 0.14901 0.15998 0.16002 0.16003 0.16038 Eigenvalues --- 0.19579 0.21429 0.22002 0.22586 0.22799 Eigenvalues --- 0.24013 0.24649 0.32308 0.32470 0.32653 Eigenvalues --- 0.33093 0.33211 0.34494 0.34873 0.34941 Eigenvalues --- 0.35000 0.35059 0.37387 0.40444 0.41542 Eigenvalues --- 0.43557 0.45111 0.45848 0.46482 0.63406 Eigenvalues --- 0.91510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.47729459D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69231 -0.59394 -0.00374 -0.18671 0.09208 Iteration 1 RMS(Cart)= 0.01534814 RMS(Int)= 0.00013305 Iteration 2 RMS(Cart)= 0.00016374 RMS(Int)= 0.00002233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 0.00000 0.00046 -0.00033 0.00014 2.63376 R2 2.64560 -0.00002 0.00038 -0.00046 -0.00007 2.64553 R3 2.05652 0.00001 0.00007 -0.00004 0.00003 2.05655 R4 2.65766 -0.00006 0.00005 -0.00045 -0.00040 2.65726 R5 2.05944 -0.00001 -0.00003 -0.00003 -0.00005 2.05939 R6 2.65479 0.00010 0.00070 -0.00011 0.00058 2.65538 R7 2.84537 -0.00010 -0.00066 -0.00042 -0.00104 2.84433 R8 2.66144 0.00005 0.00041 -0.00023 0.00018 2.66162 R9 2.81531 0.00013 0.00183 0.00000 0.00179 2.81710 R10 2.63316 0.00004 0.00063 -0.00029 0.00034 2.63350 R11 2.05752 0.00000 0.00007 -0.00006 0.00001 2.05753 R12 2.05751 0.00000 0.00010 -0.00007 0.00002 2.05754 R13 2.09978 0.00000 -0.00045 0.00020 -0.00025 2.09952 R14 2.69658 0.00014 -0.00125 0.00032 -0.00089 2.69569 R15 2.10128 0.00002 -0.00010 0.00016 0.00006 2.10134 R16 2.09777 -0.00015 -0.00038 -0.00019 -0.00058 2.09720 R17 2.09262 0.00000 0.00054 0.00015 0.00069 2.09331 R18 3.44384 0.00014 -0.00039 0.00009 -0.00035 3.44349 R19 3.19377 -0.00057 -0.00049 -0.00103 -0.00150 3.19227 R20 2.76481 0.00035 0.00050 0.00041 0.00091 2.76572 A1 2.08984 0.00002 0.00001 -0.00008 -0.00007 2.08978 A2 2.09701 0.00000 0.00009 -0.00003 0.00006 2.09707 A3 2.09633 -0.00002 -0.00010 0.00011 0.00001 2.09633 A4 2.10836 0.00003 -0.00004 0.00020 0.00017 2.10853 A5 2.08587 -0.00001 0.00007 -0.00013 -0.00006 2.08580 A6 2.08895 -0.00002 -0.00003 -0.00007 -0.00010 2.08885 A7 2.08580 -0.00003 0.00025 -0.00004 0.00019 2.08599 A8 2.03536 0.00013 0.00134 0.00012 0.00146 2.03682 A9 2.16159 -0.00011 -0.00148 -0.00010 -0.00155 2.16004 A10 2.08166 0.00000 -0.00025 -0.00021 -0.00044 2.08121 A11 2.13834 0.00004 0.00091 0.00166 0.00251 2.14085 A12 2.06297 -0.00005 -0.00068 -0.00142 -0.00206 2.06091 A13 2.10784 -0.00002 0.00006 0.00019 0.00023 2.10807 A14 2.08805 0.00002 0.00000 0.00003 0.00004 2.08809 A15 2.08729 0.00000 -0.00006 -0.00021 -0.00027 2.08703 A16 2.09285 0.00000 -0.00002 -0.00005 -0.00006 2.09278 A17 2.09482 -0.00001 -0.00006 0.00007 0.00001 2.09483 A18 2.09552 0.00001 0.00008 -0.00002 0.00006 2.09557 A19 1.94957 0.00003 0.00087 0.00033 0.00117 1.95074 A20 2.00838 0.00000 -0.00045 -0.00137 -0.00176 2.00662 A21 1.92639 0.00006 -0.00051 0.00078 0.00028 1.92667 A22 1.78385 0.00003 -0.00025 0.00029 0.00003 1.78388 A23 1.91062 -0.00008 -0.00120 -0.00051 -0.00171 1.90892 A24 1.87830 -0.00006 0.00152 0.00044 0.00193 1.88023 A25 1.91343 -0.00002 -0.00139 0.00041 -0.00098 1.91245 A26 1.94224 0.00006 -0.00122 -0.00103 -0.00220 1.94004 A27 1.97365 -0.00006 0.00364 0.00164 0.00517 1.97882 A28 1.85397 -0.00003 -0.00110 -0.00013 -0.00125 1.85273 A29 1.87504 0.00001 0.00086 -0.00031 0.00058 1.87562 A30 1.90048 0.00004 -0.00101 -0.00066 -0.00163 1.89885 A31 2.05878 0.00016 -0.00228 0.00019 -0.00207 2.05671 A32 1.68814 -0.00001 0.00086 0.00146 0.00226 1.69040 A33 1.88404 -0.00017 -0.00016 -0.00123 -0.00140 1.88264 A34 1.91572 0.00017 -0.00219 0.00101 -0.00117 1.91455 D1 -0.00538 0.00000 0.00013 -0.00015 -0.00002 -0.00541 D2 3.13302 0.00001 0.00146 0.00026 0.00172 3.13474 D3 3.13937 0.00001 -0.00022 0.00002 -0.00021 3.13917 D4 -0.00541 0.00001 0.00111 0.00042 0.00154 -0.00387 D5 0.00530 -0.00001 -0.00104 -0.00062 -0.00167 0.00364 D6 -3.13410 -0.00002 -0.00034 -0.00101 -0.00135 -3.13545 D7 -3.13945 -0.00001 -0.00069 -0.00079 -0.00148 -3.14094 D8 0.00433 -0.00002 0.00001 -0.00117 -0.00117 0.00316 D9 -0.00029 0.00001 0.00130 0.00160 0.00289 0.00261 D10 3.11089 0.00002 0.00556 0.00101 0.00658 3.11747 D11 -3.13869 0.00001 -0.00004 0.00119 0.00115 -3.13754 D12 -0.02751 0.00002 0.00422 0.00060 0.00483 -0.02268 D13 0.00595 -0.00003 -0.00179 -0.00225 -0.00403 0.00192 D14 -3.11279 -0.00001 -0.00057 -0.00385 -0.00441 -3.11720 D15 -3.10290 -0.00004 -0.00643 -0.00162 -0.00805 -3.11095 D16 0.06155 -0.00002 -0.00522 -0.00322 -0.00843 0.05312 D17 0.95878 0.00002 -0.01585 -0.00470 -0.02055 0.93824 D18 2.98233 0.00008 -0.01585 -0.00502 -0.02085 2.96148 D19 -1.17121 0.00006 -0.01456 -0.00482 -0.01936 -1.19057 D20 -2.21468 0.00003 -0.01134 -0.00532 -0.01666 -2.23134 D21 -0.19113 0.00009 -0.01134 -0.00563 -0.01696 -0.20809 D22 1.93851 0.00006 -0.01005 -0.00544 -0.01547 1.92304 D23 -0.00607 0.00002 0.00089 0.00151 0.00239 -0.00368 D24 3.13214 0.00005 0.00156 0.00170 0.00326 3.13541 D25 3.11366 0.00001 -0.00025 0.00308 0.00281 3.11647 D26 -0.03131 0.00003 0.00042 0.00327 0.00368 -0.02763 D27 1.62509 0.00003 0.01889 0.01164 0.03052 1.65560 D28 -2.61233 0.00001 0.01593 0.01111 0.02706 -2.58527 D29 -0.46672 0.00007 0.01638 0.01068 0.02706 -0.43966 D30 -1.49389 0.00005 0.02009 0.01005 0.03012 -1.46376 D31 0.55188 0.00003 0.01713 0.00951 0.02666 0.57854 D32 2.69749 0.00008 0.01758 0.00908 0.02667 2.72416 D33 0.00042 -0.00001 0.00054 -0.00006 0.00048 0.00090 D34 3.13982 0.00000 -0.00016 0.00032 0.00016 3.13998 D35 -3.13779 -0.00003 -0.00013 -0.00026 -0.00040 -3.13818 D36 0.00161 -0.00002 -0.00084 0.00013 -0.00071 0.00090 D37 0.80302 0.00004 0.01406 0.00634 0.02045 0.82348 D38 2.91938 0.00010 0.01473 0.00620 0.02097 2.94035 D39 -1.35236 0.00001 0.01387 0.00593 0.01982 -1.33254 D40 0.84946 -0.00005 -0.01182 -0.00899 -0.02084 0.82862 D41 -1.12857 -0.00018 -0.00975 -0.01035 -0.02010 -1.14867 D42 -1.26422 0.00000 -0.01292 -0.01031 -0.02325 -1.28747 D43 3.04095 -0.00013 -0.01085 -0.01167 -0.02252 3.01843 D44 3.01806 0.00001 -0.01159 -0.00966 -0.02127 2.99679 D45 1.04004 -0.00012 -0.00952 -0.01102 -0.02054 1.01950 D46 -1.06582 -0.00003 -0.00231 0.00040 -0.00188 -1.06770 D47 0.88619 -0.00018 -0.00273 -0.00004 -0.00275 0.88344 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.064285 0.001800 NO RMS Displacement 0.015343 0.001200 NO Predicted change in Energy=-9.056983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655322 0.437042 0.145665 2 6 0 1.726962 1.323139 0.051344 3 6 0 3.003452 0.961797 0.517491 4 6 0 3.199932 -0.309809 1.082205 5 6 0 2.111946 -1.200145 1.168081 6 6 0 0.850331 -0.831426 0.704975 7 1 0 3.824297 2.961850 0.774865 8 1 0 -0.328634 0.728655 -0.216466 9 1 0 1.572440 2.307246 -0.390562 10 6 0 4.100430 1.977130 0.340765 11 6 0 4.515007 -0.754305 1.625633 12 1 0 2.258297 -2.189190 1.599191 13 1 0 0.017758 -1.529499 0.775741 14 1 0 4.547684 -0.567779 2.719146 15 8 0 5.315570 1.676043 1.024632 16 8 0 5.999607 -0.265738 -0.532193 17 1 0 4.341101 2.103763 -0.737446 18 1 0 4.653398 -1.845553 1.494865 19 16 0 5.935029 0.111064 0.880549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393727 0.000000 3 C 2.434612 1.406161 0.000000 4 C 2.812460 2.428751 1.405164 0.000000 5 C 2.418155 2.786087 2.427353 1.408469 0.000000 6 C 1.399953 2.416168 2.808333 2.436188 1.393590 7 H 4.100359 2.758200 2.177209 3.344853 4.517628 8 H 1.088277 2.156527 3.419919 3.900734 3.404948 9 H 2.150884 1.089781 2.163929 3.415662 3.875852 10 C 3.778717 2.478875 1.505156 2.567240 3.838437 11 C 4.301951 3.816720 2.541216 1.490743 2.486529 12 H 3.402846 3.874868 3.413803 2.164723 1.088800 13 H 2.161196 3.403480 3.897129 3.421665 2.155929 14 H 4.773149 4.318473 3.093790 2.136015 2.956097 15 O 4.901593 3.734961 2.472494 2.902215 4.307696 16 O 5.432750 4.595709 3.403766 3.232090 4.344877 17 H 4.140387 2.839944 2.160615 3.230901 4.417688 18 H 4.797415 4.548449 3.399823 2.154382 2.642407 19 S 5.340564 4.456965 3.074037 2.774628 4.051902 6 7 8 9 10 6 C 0.000000 7 H 4.820612 0.000000 8 H 2.161681 4.818375 0.000000 9 H 3.401897 2.618700 2.477164 0.000000 10 C 4.310891 1.111020 4.635278 2.652273 0.000000 11 C 3.779340 3.874364 5.390116 4.700727 3.046883 12 H 2.150701 5.446566 4.301470 4.964620 4.726025 13 H 1.088802 5.887440 2.490727 4.300919 5.399431 14 H 4.218627 4.094117 5.837554 5.175725 3.511879 15 O 5.131077 1.984837 5.856185 4.051199 1.426496 16 O 5.325940 4.105812 6.413668 5.122511 3.065842 17 H 4.783449 1.813969 4.895790 2.797717 1.111979 18 H 4.014436 4.931220 5.863092 5.503897 4.031206 19 S 5.174290 3.548710 6.388923 5.046893 2.671951 11 12 13 14 15 11 C 0.000000 12 H 2.674384 0.000000 13 H 4.642035 2.476545 0.000000 14 H 1.109788 3.020689 5.022146 0.000000 15 O 2.628440 4.961559 6.197117 2.914750 0.000000 16 O 2.664385 4.715916 6.252224 3.573585 2.581109 17 H 3.712537 5.312945 5.846504 4.373538 2.058507 18 H 1.107734 2.421875 4.701721 1.772778 3.614033 19 S 1.822217 4.396131 6.141378 2.401248 1.689275 16 17 18 19 16 O 0.000000 17 H 2.899535 0.000000 18 H 2.901217 4.547289 0.000000 19 S 1.463554 3.021484 2.418328 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.053200 0.528026 0.277970 2 6 0 1.912627 1.320318 0.160317 3 6 0 0.659003 0.742694 -0.108132 4 6 0 0.556240 -0.650863 -0.256205 5 6 0 1.713698 -1.443440 -0.130109 6 6 0 2.951788 -0.860810 0.134032 7 1 0 -0.337484 2.506037 -0.906802 8 1 0 4.018489 0.986557 0.483672 9 1 0 1.994751 2.400454 0.279421 10 6 0 -0.515530 1.680850 -0.184492 11 6 0 -0.730893 -1.333682 -0.571421 12 1 0 1.640445 -2.524413 -0.237885 13 1 0 3.838816 -1.484769 0.230713 14 1 0 -0.810821 -1.488865 -1.667395 15 8 0 -1.719473 1.099270 -0.681661 16 8 0 -2.189408 -0.326590 1.417913 17 1 0 -0.735140 2.109073 0.817952 18 1 0 -0.771325 -2.341610 -0.113687 19 16 0 -2.197967 -0.390154 -0.044236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1388698 0.7399092 0.6186061 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 343.2518094345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002081 0.001029 0.000203 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779993200412E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.000036981 -0.000059892 0.000007602 2 6 -0.000051276 -0.000046704 0.000050596 3 6 -0.000028320 -0.000250747 0.000305786 4 6 0.000285118 0.000111154 0.000014322 5 6 -0.000029173 0.000043834 0.000014592 6 6 0.000100283 0.000017670 -0.000052785 7 1 -0.000010176 0.000076983 0.000047989 8 1 0.000012227 -0.000007525 -0.000019810 9 1 0.000003811 0.000004327 -0.000031258 10 6 -0.000216940 0.000251870 -0.000386828 11 6 -0.000453021 -0.000237337 -0.000023310 12 1 -0.000012551 0.000013783 0.000018012 13 1 0.000011661 0.000012799 0.000018578 14 1 0.000058209 -0.000008354 -0.000021928 15 8 0.000358419 -0.000498733 0.000243454 16 8 -0.000001005 -0.000250439 -0.000053535 17 1 0.000050733 0.000064775 -0.000071927 18 1 -0.000046726 0.000042205 -0.000092091 19 16 -0.000068254 0.000720330 0.000032540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720330 RMS 0.000181032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383691 RMS 0.000088852 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= -1.14D-05 DEPred=-9.06D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.5408D-01 3.1706D-01 Trust test= 1.26D+00 RLast= 1.06D-01 DXMaxT set to 3.29D-01 ITU= 1 1 1 -1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00352 0.01353 0.01617 0.01784 Eigenvalues --- 0.01988 0.02085 0.02118 0.02122 0.02138 Eigenvalues --- 0.02569 0.04428 0.05827 0.06174 0.06760 Eigenvalues --- 0.07146 0.10240 0.11006 0.12018 0.12235 Eigenvalues --- 0.14473 0.15995 0.16001 0.16003 0.16044 Eigenvalues --- 0.19538 0.21674 0.22002 0.22601 0.22869 Eigenvalues --- 0.24317 0.24626 0.32178 0.32396 0.32756 Eigenvalues --- 0.32992 0.33209 0.34434 0.34876 0.34935 Eigenvalues --- 0.35000 0.35056 0.37872 0.41322 0.41769 Eigenvalues --- 0.44498 0.45212 0.45850 0.46530 0.70305 Eigenvalues --- 0.91223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.53309452D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67397 -0.91319 0.22205 -0.00593 0.02310 Iteration 1 RMS(Cart)= 0.00996119 RMS(Int)= 0.00005870 Iteration 2 RMS(Cart)= 0.00007192 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63376 -0.00005 -0.00010 0.00031 0.00021 2.63398 R2 2.64553 -0.00009 -0.00018 0.00019 0.00001 2.64554 R3 2.05655 -0.00001 -0.00001 0.00006 0.00005 2.05660 R4 2.65726 0.00001 -0.00031 0.00040 0.00008 2.65734 R5 2.05939 0.00002 -0.00004 0.00013 0.00010 2.05948 R6 2.65538 -0.00012 0.00015 -0.00002 0.00012 2.65550 R7 2.84433 0.00019 -0.00059 0.00051 -0.00007 2.84426 R8 2.66162 -0.00006 -0.00012 0.00045 0.00033 2.66195 R9 2.81710 -0.00038 0.00063 -0.00046 0.00016 2.81725 R10 2.63350 -0.00012 -0.00001 0.00019 0.00018 2.63368 R11 2.05753 -0.00001 -0.00003 0.00009 0.00006 2.05759 R12 2.05754 -0.00002 -0.00003 0.00006 0.00003 2.05757 R13 2.09952 0.00009 -0.00004 0.00007 0.00003 2.09956 R14 2.69569 0.00035 -0.00030 0.00050 0.00021 2.69589 R15 2.10134 0.00009 0.00002 0.00009 0.00012 2.10145 R16 2.09720 -0.00002 -0.00032 0.00008 -0.00024 2.09696 R17 2.09331 -0.00004 0.00028 0.00012 0.00040 2.09371 R18 3.44349 0.00012 -0.00001 0.00029 0.00028 3.44377 R19 3.19227 -0.00032 -0.00118 -0.00039 -0.00156 3.19071 R20 2.76572 0.00012 0.00043 0.00014 0.00057 2.76629 A1 2.08978 -0.00001 -0.00004 -0.00011 -0.00015 2.08963 A2 2.09707 0.00000 0.00000 0.00002 0.00002 2.09709 A3 2.09633 0.00001 0.00003 0.00009 0.00013 2.09646 A4 2.10853 0.00001 0.00009 0.00014 0.00022 2.10875 A5 2.08580 -0.00001 -0.00006 -0.00007 -0.00013 2.08568 A6 2.08885 -0.00001 -0.00003 -0.00007 -0.00010 2.08876 A7 2.08599 -0.00005 0.00006 -0.00003 0.00002 2.08601 A8 2.03682 -0.00003 0.00064 -0.00021 0.00043 2.03725 A9 2.16004 0.00008 -0.00066 0.00022 -0.00044 2.15960 A10 2.08121 0.00003 -0.00019 -0.00012 -0.00030 2.08091 A11 2.14085 0.00012 0.00125 0.00098 0.00221 2.14306 A12 2.06091 -0.00015 -0.00105 -0.00086 -0.00189 2.05902 A13 2.10807 0.00001 0.00011 0.00018 0.00028 2.10835 A14 2.08809 0.00000 0.00001 -0.00001 0.00001 2.08809 A15 2.08703 -0.00001 -0.00013 -0.00017 -0.00029 2.08673 A16 2.09278 0.00000 -0.00002 -0.00005 -0.00008 2.09270 A17 2.09483 0.00001 0.00002 0.00007 0.00010 2.09492 A18 2.09557 -0.00001 0.00000 -0.00002 -0.00002 2.09556 A19 1.95074 0.00005 0.00051 0.00016 0.00066 1.95141 A20 2.00662 -0.00023 -0.00083 -0.00124 -0.00205 2.00458 A21 1.92667 0.00011 0.00035 0.00074 0.00109 1.92776 A22 1.78388 0.00007 0.00013 -0.00034 -0.00022 1.78366 A23 1.90892 -0.00004 -0.00083 0.00014 -0.00068 1.90824 A24 1.88023 0.00002 0.00061 0.00051 0.00112 1.88134 A25 1.91245 0.00004 -0.00019 0.00051 0.00034 1.91279 A26 1.94004 0.00000 -0.00105 -0.00087 -0.00191 1.93813 A27 1.97882 -0.00006 0.00209 0.00089 0.00293 1.98176 A28 1.85273 0.00002 -0.00053 0.00039 -0.00015 1.85258 A29 1.87562 -0.00003 0.00026 -0.00034 -0.00008 1.87555 A30 1.89885 0.00004 -0.00071 -0.00058 -0.00127 1.89758 A31 2.05671 0.00001 -0.00025 -0.00029 -0.00052 2.05619 A32 1.69040 0.00008 0.00110 0.00148 0.00255 1.69295 A33 1.88264 -0.00019 -0.00093 -0.00102 -0.00194 1.88069 A34 1.91455 0.00014 0.00018 0.00041 0.00060 1.91515 D1 -0.00541 0.00002 -0.00010 0.00122 0.00112 -0.00429 D2 3.13474 -0.00002 0.00083 -0.00010 0.00073 3.13547 D3 3.13917 0.00003 -0.00015 0.00100 0.00085 3.14002 D4 -0.00387 -0.00002 0.00078 -0.00032 0.00046 -0.00341 D5 0.00364 -0.00001 -0.00090 -0.00052 -0.00142 0.00222 D6 -3.13545 -0.00002 -0.00085 -0.00061 -0.00145 -3.13690 D7 -3.14094 -0.00001 -0.00085 -0.00030 -0.00115 3.14110 D8 0.00316 -0.00002 -0.00080 -0.00039 -0.00119 0.00198 D9 0.00261 -0.00001 0.00171 -0.00072 0.00099 0.00360 D10 3.11747 -0.00006 0.00340 -0.00160 0.00180 3.11927 D11 -3.13754 0.00003 0.00078 0.00060 0.00139 -3.13615 D12 -0.02268 -0.00002 0.00247 -0.00028 0.00219 -0.02049 D13 0.00192 -0.00001 -0.00230 -0.00048 -0.00277 -0.00085 D14 -3.11720 -0.00001 -0.00307 -0.00062 -0.00369 -3.12089 D15 -3.11095 0.00004 -0.00413 0.00048 -0.00365 -3.11460 D16 0.05312 0.00004 -0.00491 0.00033 -0.00457 0.04855 D17 0.93824 0.00008 -0.00711 -0.00387 -0.01099 0.92725 D18 2.96148 0.00006 -0.00714 -0.00503 -0.01217 2.94932 D19 -1.19057 0.00001 -0.00666 -0.00469 -0.01134 -1.20191 D20 -2.23134 0.00003 -0.00533 -0.00480 -0.01013 -2.24147 D21 -0.20809 0.00001 -0.00536 -0.00596 -0.01132 -0.21941 D22 1.92304 -0.00004 -0.00487 -0.00561 -0.01049 1.91255 D23 -0.00368 0.00003 0.00132 0.00118 0.00250 -0.00118 D24 3.13541 0.00002 0.00180 0.00052 0.00232 3.13772 D25 3.11647 0.00003 0.00209 0.00134 0.00342 3.11990 D26 -0.02763 0.00002 0.00257 0.00068 0.00324 -0.02439 D27 1.65560 -0.00002 0.01385 0.00649 0.02035 1.67595 D28 -2.58527 0.00003 0.01246 0.00676 0.01923 -2.56604 D29 -0.43966 0.00004 0.01227 0.00598 0.01826 -0.42140 D30 -1.46376 -0.00002 0.01308 0.00634 0.01942 -1.44434 D31 0.57854 0.00003 0.01169 0.00661 0.01831 0.59685 D32 2.72416 0.00004 0.01149 0.00583 0.01734 2.74149 D33 0.00090 -0.00002 0.00029 -0.00068 -0.00040 0.00050 D34 3.13998 -0.00001 0.00023 -0.00059 -0.00036 3.13962 D35 -3.13818 -0.00001 -0.00019 -0.00002 -0.00022 -3.13840 D36 0.00090 0.00000 -0.00024 0.00007 -0.00018 0.00072 D37 0.82348 -0.00002 0.00720 0.00472 0.01192 0.83540 D38 2.94035 -0.00002 0.00746 0.00403 0.01149 2.95185 D39 -1.33254 -0.00002 0.00684 0.00423 0.01107 -1.32147 D40 0.82862 0.00001 -0.00945 -0.00589 -0.01535 0.81328 D41 -1.14867 -0.00013 -0.00984 -0.00666 -0.01649 -1.16516 D42 -1.28747 0.00003 -0.01071 -0.00686 -0.01757 -1.30504 D43 3.01843 -0.00011 -0.01110 -0.00762 -0.01872 2.99971 D44 2.99679 -0.00001 -0.00988 -0.00684 -0.01672 2.98006 D45 1.01950 -0.00014 -0.01027 -0.00760 -0.01787 1.00163 D46 -1.06770 -0.00003 0.00006 0.00056 0.00062 -1.06708 D47 0.88344 -0.00016 -0.00043 0.00019 -0.00024 0.88320 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.045387 0.001800 NO RMS Displacement 0.009961 0.001200 NO Predicted change in Energy=-3.345417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653256 0.437800 0.147739 2 6 0 1.725577 1.322880 0.050013 3 6 0 3.002629 0.961664 0.514854 4 6 0 3.199525 -0.309412 1.080776 5 6 0 2.110254 -1.197911 1.172057 6 6 0 0.847959 -0.829180 0.710534 7 1 0 3.820740 2.964785 0.760652 8 1 0 -0.330864 0.729209 -0.214193 9 1 0 1.571143 2.306113 -0.393988 10 6 0 4.099839 1.976448 0.336743 11 6 0 4.515110 -0.758268 1.619597 12 1 0 2.256088 -2.185802 1.606055 13 1 0 0.014750 -1.526102 0.785318 14 1 0 4.545083 -0.590227 2.716054 15 8 0 5.309190 1.680439 1.033198 16 8 0 6.018581 -0.255300 -0.519926 17 1 0 4.348438 2.094889 -0.740663 18 1 0 4.655404 -1.847181 1.470848 19 16 0 5.937228 0.119440 0.892811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393840 0.000000 3 C 2.434904 1.406206 0.000000 4 C 2.812894 2.428862 1.405229 0.000000 5 C 2.418185 2.785919 2.427347 1.408643 0.000000 6 C 1.399959 2.416168 2.808561 2.436617 1.393684 7 H 4.098081 2.755098 2.177663 3.347947 4.519187 8 H 1.088304 2.156664 3.420193 3.901195 3.405075 9 H 2.150948 1.089832 2.163952 3.415776 3.875735 10 C 3.779166 2.479210 1.505118 2.566964 3.838327 11 C 4.302425 3.817887 2.542877 1.490826 2.485339 12 H 3.402799 3.874733 3.413881 2.164909 1.088830 13 H 2.161275 3.403572 3.897378 3.422050 2.156018 14 H 4.774871 4.326357 3.103677 2.136239 2.946455 15 O 4.899583 3.733200 2.470940 2.900424 4.305506 16 O 5.450952 4.609269 3.412878 3.242260 4.361920 17 H 4.146031 2.846149 2.161417 3.227740 4.417069 18 H 4.794679 4.544441 3.396351 2.153247 2.643599 19 S 5.345731 4.460558 3.076372 2.777455 4.056984 6 7 8 9 10 6 C 0.000000 7 H 4.820178 0.000000 8 H 2.161786 4.814970 0.000000 9 H 3.401915 2.612992 2.477213 0.000000 10 C 4.311147 1.111038 4.635759 2.652724 0.000000 11 C 3.778812 3.883434 5.390625 4.702329 3.049071 12 H 2.150630 5.448980 4.301501 4.964536 4.725981 13 H 1.088820 5.886785 2.490963 4.301046 5.399725 14 H 4.212830 4.121454 5.839702 5.187048 3.528056 15 O 5.128829 1.984770 5.854147 4.049855 1.426605 16 O 5.345905 4.103575 6.432587 5.133848 3.065314 17 H 4.786388 1.813596 4.902868 2.806806 1.112040 18 H 4.013856 4.935186 5.860035 5.499102 4.026783 19 S 5.180131 3.548659 6.394235 5.049761 2.670897 11 12 13 14 15 11 C 0.000000 12 H 2.672306 0.000000 13 H 4.640995 2.476370 0.000000 14 H 1.109663 3.002908 5.012736 0.000000 15 O 2.630916 4.959579 6.194712 2.927762 0.000000 16 O 2.662886 4.733179 6.274120 3.571405 2.581185 17 H 3.706631 5.311245 5.849876 4.381485 2.059466 18 H 1.107945 2.426863 4.701990 1.772750 3.614288 19 S 1.822363 4.401550 6.147772 2.401230 1.688449 16 17 18 19 16 O 0.000000 17 H 2.891624 0.000000 18 H 2.890591 4.530444 0.000000 19 S 1.463856 3.015774 2.417601 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056393 0.528596 0.275597 2 6 0 1.914932 1.320238 0.160879 3 6 0 0.660721 0.742047 -0.103819 4 6 0 0.557815 -0.651768 -0.249970 5 6 0 1.716641 -1.443454 -0.129008 6 6 0 2.955410 -0.860217 0.131073 7 1 0 -0.334377 2.509885 -0.895491 8 1 0 4.021893 0.987686 0.479195 9 1 0 1.996835 2.400467 0.279755 10 6 0 -0.514363 1.679495 -0.179625 11 6 0 -0.729376 -1.338523 -0.556678 12 1 0 1.643999 -2.524434 -0.237426 13 1 0 3.843170 -1.483725 0.224072 14 1 0 -0.806116 -1.514433 -1.649619 15 8 0 -1.713631 1.097802 -0.688145 16 8 0 -2.206881 -0.320786 1.411100 17 1 0 -0.740357 2.101268 0.824202 18 1 0 -0.770566 -2.337898 -0.080133 19 16 0 -2.199964 -0.388339 -0.051180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1437479 0.7383224 0.6171165 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 343.1810066026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000921 0.000666 0.000169 Ang= 0.13 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) = -0.780048932809E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142305 -0.000012091 0.000022025 2 6 -0.000077982 -0.000102794 0.000035600 3 6 -0.000040797 -0.000329010 0.000333764 4 6 0.000179609 0.000114126 -0.000027463 5 6 -0.000113970 0.000107343 -0.000066080 6 6 0.000200447 0.000037800 -0.000015187 7 1 -0.000038128 0.000045195 0.000056737 8 1 0.000032529 -0.000009508 0.000000195 9 1 0.000006357 -0.000010875 -0.000000094 10 6 -0.000179203 0.000240979 -0.000393099 11 6 -0.000415570 -0.000156435 -0.000024355 12 1 -0.000001085 0.000023543 -0.000005034 13 1 0.000024875 0.000022024 0.000010912 14 1 0.000041647 0.000029139 0.000002439 15 8 0.000277755 -0.000302402 0.000175834 16 8 -0.000016279 -0.000125480 0.000062118 17 1 0.000028510 0.000001212 -0.000021696 18 1 -0.000019193 0.000027238 -0.000078473 19 16 -0.000031826 0.000399995 -0.000068143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415570 RMS 0.000146619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346701 RMS 0.000079276 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= -5.57D-06 DEPred=-3.35D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 5.5408D-01 2.1604D-01 Trust test= 1.67D+00 RLast= 7.20D-02 DXMaxT set to 3.29D-01 ITU= 1 1 1 1 -1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00308 0.01450 0.01616 0.01742 Eigenvalues --- 0.01970 0.02075 0.02118 0.02122 0.02137 Eigenvalues --- 0.02512 0.04396 0.05374 0.05985 0.06777 Eigenvalues --- 0.07184 0.10279 0.10967 0.11844 0.12132 Eigenvalues --- 0.13966 0.15990 0.16001 0.16004 0.16039 Eigenvalues --- 0.19553 0.21582 0.22003 0.22586 0.22909 Eigenvalues --- 0.24408 0.24770 0.31743 0.32351 0.32834 Eigenvalues --- 0.32955 0.33232 0.34376 0.34871 0.34933 Eigenvalues --- 0.35003 0.35051 0.37818 0.39864 0.41643 Eigenvalues --- 0.43582 0.45054 0.45891 0.46623 0.73199 Eigenvalues --- 0.91788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.08292555D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03939 -1.01163 -0.38990 0.35539 0.00675 Iteration 1 RMS(Cart)= 0.00906611 RMS(Int)= 0.00005051 Iteration 2 RMS(Cart)= 0.00006176 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63398 -0.00020 -0.00009 -0.00026 -0.00035 2.63362 R2 2.64554 -0.00015 -0.00020 0.00001 -0.00020 2.64534 R3 2.05660 -0.00003 0.00000 -0.00007 -0.00007 2.05653 R4 2.65734 -0.00008 0.00000 -0.00005 -0.00005 2.65729 R5 2.05948 -0.00001 0.00010 -0.00007 0.00003 2.05951 R6 2.65550 -0.00023 -0.00026 -0.00025 -0.00051 2.65499 R7 2.84426 0.00012 0.00009 -0.00004 0.00005 2.84432 R8 2.66195 -0.00013 -0.00005 0.00032 0.00027 2.66222 R9 2.81725 -0.00035 -0.00062 0.00016 -0.00045 2.81680 R10 2.63368 -0.00025 -0.00021 -0.00019 -0.00041 2.63327 R11 2.05759 -0.00002 -0.00002 0.00003 0.00001 2.05760 R12 2.05757 -0.00003 -0.00004 -0.00001 -0.00005 2.05753 R13 2.09956 0.00007 0.00021 -0.00007 0.00014 2.09969 R14 2.69589 0.00027 0.00056 0.00025 0.00081 2.69670 R15 2.10145 0.00003 0.00008 -0.00016 -0.00008 2.10138 R16 2.09696 0.00001 -0.00011 0.00002 -0.00009 2.09687 R17 2.09371 -0.00002 0.00021 0.00018 0.00038 2.09410 R18 3.44377 0.00009 0.00048 0.00023 0.00071 3.44447 R19 3.19071 -0.00018 -0.00157 0.00009 -0.00148 3.18922 R20 2.76629 -0.00003 0.00038 -0.00003 0.00036 2.76665 A1 2.08963 0.00000 -0.00016 0.00000 -0.00016 2.08947 A2 2.09709 0.00000 -0.00003 0.00003 0.00001 2.09710 A3 2.09646 0.00001 0.00019 -0.00004 0.00015 2.09661 A4 2.10875 0.00000 0.00019 -0.00003 0.00016 2.10891 A5 2.08568 0.00001 -0.00016 0.00012 -0.00004 2.08563 A6 2.08876 0.00000 -0.00004 -0.00009 -0.00012 2.08863 A7 2.08601 -0.00002 -0.00005 0.00019 0.00014 2.08616 A8 2.03725 -0.00010 -0.00002 -0.00034 -0.00038 2.03688 A9 2.15960 0.00012 0.00005 0.00012 0.00020 2.15981 A10 2.08091 0.00001 -0.00019 -0.00022 -0.00041 2.08051 A11 2.14306 0.00008 0.00187 0.00031 0.00220 2.14526 A12 2.05902 -0.00009 -0.00165 -0.00010 -0.00177 2.05725 A13 2.10835 0.00001 0.00026 0.00003 0.00029 2.10865 A14 2.08809 -0.00001 -0.00001 -0.00005 -0.00006 2.08803 A15 2.08673 0.00000 -0.00024 0.00002 -0.00023 2.08650 A16 2.09270 0.00001 -0.00005 0.00001 -0.00003 2.09267 A17 2.09492 0.00000 0.00013 -0.00006 0.00007 2.09499 A18 2.09556 -0.00001 -0.00008 0.00004 -0.00004 2.09552 A19 1.95141 0.00002 0.00043 -0.00007 0.00036 1.95176 A20 2.00458 -0.00019 -0.00192 -0.00074 -0.00263 2.00195 A21 1.92776 0.00006 0.00129 -0.00023 0.00104 1.92880 A22 1.78366 0.00007 -0.00011 0.00008 -0.00004 1.78362 A23 1.90824 0.00001 -0.00023 0.00041 0.00018 1.90842 A24 1.88134 0.00004 0.00045 0.00064 0.00109 1.88243 A25 1.91279 0.00003 0.00086 -0.00015 0.00072 1.91351 A26 1.93813 0.00000 -0.00155 -0.00012 -0.00167 1.93646 A27 1.98176 -0.00005 0.00154 0.00072 0.00228 1.98404 A28 1.85258 0.00003 0.00028 0.00025 0.00053 1.85311 A29 1.87555 -0.00003 -0.00030 -0.00015 -0.00045 1.87509 A30 1.89758 0.00001 -0.00089 -0.00059 -0.00148 1.89610 A31 2.05619 -0.00003 0.00040 -0.00087 -0.00044 2.05575 A32 1.69295 0.00006 0.00219 0.00070 0.00290 1.69585 A33 1.88069 -0.00014 -0.00196 -0.00049 -0.00245 1.87825 A34 1.91515 0.00009 0.00152 -0.00059 0.00094 1.91608 D1 -0.00429 0.00001 0.00104 -0.00017 0.00086 -0.00343 D2 3.13547 -0.00001 0.00037 0.00015 0.00052 3.13599 D3 3.14002 0.00001 0.00081 0.00010 0.00090 3.14092 D4 -0.00341 -0.00001 0.00014 0.00042 0.00056 -0.00285 D5 0.00222 0.00000 -0.00112 0.00039 -0.00073 0.00149 D6 -3.13690 -0.00001 -0.00139 0.00035 -0.00103 -3.13794 D7 3.14110 0.00000 -0.00089 0.00012 -0.00077 3.14033 D8 0.00198 -0.00001 -0.00116 0.00008 -0.00108 0.00090 D9 0.00360 -0.00001 0.00062 -0.00028 0.00035 0.00395 D10 3.11927 -0.00005 0.00011 -0.00105 -0.00095 3.11832 D11 -3.13615 0.00001 0.00129 -0.00060 0.00069 -3.13546 D12 -0.02049 -0.00003 0.00078 -0.00138 -0.00060 -0.02109 D13 -0.00085 0.00000 -0.00217 0.00050 -0.00167 -0.00252 D14 -3.12089 -0.00001 -0.00371 0.00094 -0.00278 -3.12367 D15 -3.11460 0.00005 -0.00161 0.00134 -0.00027 -3.11487 D16 0.04855 0.00004 -0.00315 0.00178 -0.00138 0.04717 D17 0.92725 0.00006 -0.00483 -0.00503 -0.00987 0.91738 D18 2.94932 0.00004 -0.00595 -0.00548 -0.01143 2.93789 D19 -1.20191 -0.00001 -0.00574 -0.00535 -0.01109 -1.21300 D20 -2.24147 0.00001 -0.00538 -0.00584 -0.01122 -2.25269 D21 -0.21941 -0.00001 -0.00649 -0.00629 -0.01278 -0.23219 D22 1.91255 -0.00005 -0.00628 -0.00616 -0.01244 1.90011 D23 -0.00118 0.00001 0.00211 -0.00029 0.00182 0.00064 D24 3.13772 0.00000 0.00179 -0.00021 0.00158 3.13930 D25 3.11990 0.00002 0.00362 -0.00070 0.00292 3.12282 D26 -0.02439 0.00001 0.00331 -0.00062 0.00268 -0.02170 D27 1.67595 -0.00002 0.01370 0.00363 0.01734 1.69329 D28 -2.56604 0.00003 0.01366 0.00378 0.01744 -2.54860 D29 -0.42140 0.00002 0.01244 0.00345 0.01589 -0.40551 D30 -1.44434 -0.00003 0.01216 0.00407 0.01623 -1.42811 D31 0.59685 0.00003 0.01212 0.00421 0.01633 0.61318 D32 2.74149 0.00001 0.01090 0.00388 0.01478 2.75627 D33 0.00050 -0.00001 -0.00046 -0.00016 -0.00062 -0.00011 D34 3.13962 0.00000 -0.00019 -0.00012 -0.00031 3.13931 D35 -3.13840 0.00000 -0.00015 -0.00024 -0.00038 -3.13878 D36 0.00072 0.00001 0.00012 -0.00020 -0.00007 0.00065 D37 0.83540 -0.00003 0.00630 0.00497 0.01126 0.84666 D38 2.95185 -0.00006 0.00574 0.00454 0.01027 2.96212 D39 -1.32147 0.00000 0.00561 0.00529 0.01089 -1.31059 D40 0.81328 0.00001 -0.01103 -0.00373 -0.01475 0.79852 D41 -1.16516 -0.00007 -0.01302 -0.00324 -0.01626 -1.18142 D42 -1.30504 0.00002 -0.01290 -0.00390 -0.01679 -1.32183 D43 2.99971 -0.00006 -0.01489 -0.00341 -0.01830 2.98141 D44 2.98006 -0.00001 -0.01262 -0.00382 -0.01644 2.96363 D45 1.00163 -0.00009 -0.01462 -0.00333 -0.01795 0.98368 D46 -1.06708 0.00000 0.00164 -0.00026 0.00136 -1.06572 D47 0.88320 -0.00010 0.00085 -0.00065 0.00020 0.88339 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.040947 0.001800 NO RMS Displacement 0.009066 0.001200 NO Predicted change in Energy=-1.852337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651668 0.438818 0.150287 2 6 0 1.724196 1.323119 0.050443 3 6 0 3.001737 0.961774 0.513758 4 6 0 3.199179 -0.308796 1.079959 5 6 0 2.108991 -1.196021 1.174819 6 6 0 0.846408 -0.827306 0.714725 7 1 0 3.817427 2.967919 0.745510 8 1 0 -0.332565 0.730158 -0.211288 9 1 0 1.569724 2.305979 -0.394407 10 6 0 4.099020 1.975855 0.331893 11 6 0 4.514745 -0.761658 1.614795 12 1 0 2.254572 -2.183242 1.610438 13 1 0 0.012873 -1.523510 0.792163 14 1 0 4.542616 -0.610222 2.713674 15 8 0 5.303339 1.684896 1.039973 16 8 0 6.035758 -0.247431 -0.507250 17 1 0 4.354412 2.084740 -0.744891 18 1 0 4.657043 -1.848081 1.449179 19 16 0 5.938787 0.127296 0.904701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393654 0.000000 3 C 2.434834 1.406180 0.000000 4 C 2.813011 2.428708 1.404961 0.000000 5 C 2.417883 2.785382 2.426948 1.408785 0.000000 6 C 1.399852 2.415804 2.808315 2.436755 1.393468 7 H 4.095445 2.751382 2.177999 3.351261 4.521223 8 H 1.088269 2.156472 3.420074 3.901277 3.404799 9 H 2.150769 1.089847 2.163865 3.415542 3.875214 10 C 3.778849 2.478925 1.505147 2.566895 3.838169 11 C 4.302243 3.818462 2.543952 1.490586 2.483929 12 H 3.402432 3.874203 3.413515 2.165002 1.088835 13 H 2.161202 3.403244 3.897108 3.422119 2.155780 14 H 4.776077 4.332909 3.112091 2.136517 2.938327 15 O 4.897172 3.730994 2.469247 2.898948 4.303687 16 O 5.467332 4.622468 3.421976 3.251028 4.375921 17 H 4.149784 2.851431 2.162170 3.223919 4.414815 18 H 4.791666 4.540326 3.392689 2.151996 2.644433 19 S 5.349749 4.463466 3.078223 2.779631 4.060969 6 7 8 9 10 6 C 0.000000 7 H 4.819920 0.000000 8 H 2.161752 4.810974 0.000000 9 H 3.401593 2.605714 2.476984 0.000000 10 C 4.310888 1.111110 4.635273 2.652138 0.000000 11 C 3.777715 3.892513 5.390409 4.703237 3.051662 12 H 2.150300 5.452071 4.301146 4.964023 4.725966 13 H 1.088796 5.886403 2.491035 4.300781 5.399445 14 H 4.207716 4.147610 5.841182 5.196392 3.543650 15 O 5.126517 1.985143 5.851547 4.047601 1.427031 16 O 5.362726 4.102302 6.449714 5.145687 3.065635 17 H 4.787126 1.813741 4.907889 2.815364 1.112000 18 H 4.012772 4.939024 5.856676 5.494230 4.022711 19 S 5.184562 3.548895 6.398339 5.052035 2.670210 11 12 13 14 15 11 C 0.000000 12 H 2.670075 0.000000 13 H 4.639396 2.475891 0.000000 14 H 1.109615 2.987752 5.004485 0.000000 15 O 2.633994 4.958114 6.192278 2.940670 0.000000 16 O 2.661012 4.746508 6.292217 3.568676 2.581516 17 H 3.700784 5.307783 5.850723 4.388612 2.060602 18 H 1.108148 2.431091 4.701631 1.773227 3.614840 19 S 1.822736 4.405688 6.152584 2.401169 1.687664 16 17 18 19 16 O 0.000000 17 H 2.884860 0.000000 18 H 2.879332 4.513602 0.000000 19 S 1.464046 3.010480 2.416906 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058987 0.528703 0.273041 2 6 0 1.917198 1.319849 0.160438 3 6 0 0.662412 0.741326 -0.100642 4 6 0 0.559026 -0.652380 -0.244906 5 6 0 1.718804 -1.443481 -0.127655 6 6 0 2.957958 -0.860045 0.128963 7 1 0 -0.331188 2.515085 -0.881805 8 1 0 4.024705 0.988118 0.474676 9 1 0 1.999114 2.400185 0.278468 10 6 0 -0.512813 1.678916 -0.173003 11 6 0 -0.727844 -1.342430 -0.544313 12 1 0 1.646401 -2.524483 -0.236074 13 1 0 3.846103 -1.483350 0.219329 14 1 0 -0.802130 -1.536410 -1.634312 15 8 0 -1.708239 1.097824 -0.692337 16 8 0 -2.222636 -0.317829 1.404219 17 1 0 -0.743879 2.092453 0.833049 18 1 0 -0.770097 -2.333697 -0.050758 19 16 0 -2.201524 -0.386288 -0.058073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481308 0.7370972 0.6158398 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 343.1304270856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000514 0.000600 0.000199 Ang= 0.09 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) = -0.780079502348E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032361 0.000065320 -0.000034822 2 6 -0.000105608 0.000016910 -0.000018844 3 6 0.000060449 -0.000172222 0.000113773 4 6 0.000063960 0.000027237 -0.000013366 5 6 -0.000082490 0.000020431 -0.000026113 6 6 0.000087291 -0.000055027 0.000046453 7 1 -0.000003407 -0.000008704 0.000020541 8 1 -0.000001212 -0.000005939 0.000008162 9 1 0.000002908 0.000002190 0.000005437 10 6 -0.000008326 0.000109809 -0.000103417 11 6 -0.000130176 -0.000033288 0.000025429 12 1 0.000018266 0.000005950 -0.000009332 13 1 -0.000001043 0.000004548 -0.000003918 14 1 -0.000002807 0.000017460 -0.000011697 15 8 0.000073444 -0.000090209 -0.000000858 16 8 -0.000009423 -0.000000082 0.000074771 17 1 0.000012756 -0.000028073 0.000024028 18 1 0.000006873 0.000013483 -0.000023559 19 16 -0.000013817 0.000110206 -0.000072667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172222 RMS 0.000055022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099278 RMS 0.000025474 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 11 12 13 14 15 16 DE= -3.06D-06 DEPred=-1.85D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 5.5408D-01 2.0205D-01 Trust test= 1.65D+00 RLast= 6.73D-02 DXMaxT set to 3.29D-01 ITU= 1 1 1 1 1 -1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00300 0.01417 0.01615 0.01759 Eigenvalues --- 0.01973 0.02085 0.02117 0.02122 0.02131 Eigenvalues --- 0.02470 0.04287 0.05187 0.06006 0.06759 Eigenvalues --- 0.07161 0.10233 0.10968 0.11627 0.12065 Eigenvalues --- 0.13642 0.16001 0.16003 0.16019 0.16037 Eigenvalues --- 0.19548 0.21333 0.22003 0.22541 0.22765 Eigenvalues --- 0.23863 0.24694 0.31151 0.32342 0.32804 Eigenvalues --- 0.32886 0.33224 0.34368 0.34869 0.34932 Eigenvalues --- 0.35003 0.35054 0.37392 0.38480 0.41876 Eigenvalues --- 0.43208 0.45175 0.45885 0.46791 0.63509 Eigenvalues --- 0.91813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.19118604D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29099 -0.36863 -0.04432 0.19541 -0.07344 Iteration 1 RMS(Cart)= 0.00144377 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00005 -0.00007 -0.00006 -0.00013 2.63350 R2 2.64534 0.00004 -0.00001 0.00015 0.00014 2.64548 R3 2.05653 0.00000 -0.00002 0.00001 -0.00001 2.05652 R4 2.65729 0.00007 0.00004 0.00020 0.00025 2.65754 R5 2.05951 0.00000 0.00001 0.00000 0.00001 2.05952 R6 2.65499 -0.00008 -0.00015 -0.00009 -0.00024 2.65475 R7 2.84432 0.00006 0.00011 0.00011 0.00021 2.84453 R8 2.66222 -0.00001 0.00011 -0.00004 0.00008 2.66229 R9 2.81680 -0.00010 -0.00019 -0.00011 -0.00030 2.81650 R10 2.63327 -0.00008 -0.00009 -0.00012 -0.00021 2.63307 R11 2.05760 -0.00001 0.00001 -0.00002 -0.00001 2.05759 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.09969 0.00000 0.00003 -0.00004 -0.00001 2.09969 R14 2.69670 0.00002 0.00025 -0.00008 0.00017 2.69686 R15 2.10138 -0.00002 -0.00003 -0.00010 -0.00013 2.10125 R16 2.09687 -0.00001 0.00003 -0.00008 -0.00005 2.09682 R17 2.09410 -0.00001 0.00004 -0.00001 0.00003 2.09412 R18 3.44447 0.00004 0.00019 0.00012 0.00031 3.44479 R19 3.18922 -0.00009 -0.00015 -0.00027 -0.00043 3.18880 R20 2.76665 -0.00007 0.00000 -0.00004 -0.00004 2.76660 A1 2.08947 -0.00001 -0.00003 -0.00002 -0.00004 2.08943 A2 2.09710 0.00001 0.00000 0.00007 0.00008 2.09718 A3 2.09661 0.00000 0.00002 -0.00006 -0.00004 2.09657 A4 2.10891 -0.00002 0.00002 -0.00007 -0.00005 2.10887 A5 2.08563 0.00001 0.00001 0.00006 0.00007 2.08570 A6 2.08863 0.00001 -0.00003 0.00001 -0.00002 2.08862 A7 2.08616 0.00000 0.00003 0.00003 0.00006 2.08622 A8 2.03688 -0.00004 -0.00022 -0.00003 -0.00026 2.03662 A9 2.15981 0.00003 0.00017 0.00001 0.00019 2.15999 A10 2.08051 0.00001 -0.00007 0.00002 -0.00005 2.08045 A11 2.14526 0.00000 0.00026 0.00001 0.00028 2.14554 A12 2.05725 -0.00001 -0.00019 -0.00003 -0.00023 2.05701 A13 2.10865 0.00001 0.00004 0.00001 0.00006 2.10870 A14 2.08803 -0.00002 -0.00002 -0.00014 -0.00016 2.08787 A15 2.08650 0.00001 -0.00003 0.00013 0.00010 2.08661 A16 2.09267 0.00001 0.00000 0.00003 0.00003 2.09270 A17 2.09499 -0.00001 0.00001 -0.00006 -0.00006 2.09494 A18 2.09552 0.00000 0.00000 0.00003 0.00003 2.09555 A19 1.95176 0.00001 -0.00003 0.00011 0.00008 1.95184 A20 2.00195 -0.00003 -0.00046 0.00000 -0.00045 2.00150 A21 1.92880 0.00000 0.00016 -0.00006 0.00010 1.92890 A22 1.78362 0.00001 -0.00003 -0.00004 -0.00007 1.78355 A23 1.90842 0.00002 0.00021 0.00019 0.00039 1.90881 A24 1.88243 0.00000 0.00016 -0.00019 -0.00003 1.88240 A25 1.91351 0.00000 0.00019 -0.00013 0.00006 1.91357 A26 1.93646 0.00000 -0.00017 0.00000 -0.00018 1.93628 A27 1.98404 0.00000 0.00013 0.00012 0.00026 1.98430 A28 1.85311 0.00001 0.00022 0.00009 0.00032 1.85343 A29 1.87509 0.00000 -0.00015 0.00009 -0.00006 1.87503 A30 1.89610 -0.00001 -0.00023 -0.00016 -0.00040 1.89570 A31 2.05575 -0.00001 -0.00005 0.00002 -0.00002 2.05573 A32 1.69585 0.00002 0.00046 0.00020 0.00067 1.69651 A33 1.87825 -0.00003 -0.00041 -0.00010 -0.00051 1.87774 A34 1.91608 0.00001 0.00019 0.00001 0.00020 1.91628 D1 -0.00343 0.00000 0.00019 -0.00002 0.00017 -0.00325 D2 3.13599 0.00000 -0.00003 0.00013 0.00010 3.13608 D3 3.14092 0.00000 0.00024 -0.00014 0.00010 3.14102 D4 -0.00285 0.00000 0.00002 0.00000 0.00002 -0.00283 D5 0.00149 0.00000 0.00002 0.00009 0.00011 0.00160 D6 -3.13794 0.00000 -0.00006 0.00009 0.00004 -3.13790 D7 3.14033 0.00000 -0.00003 0.00021 0.00019 3.14052 D8 0.00090 0.00000 -0.00010 0.00022 0.00012 0.00102 D9 0.00395 -0.00001 -0.00023 -0.00017 -0.00040 0.00354 D10 3.11832 -0.00001 -0.00083 0.00003 -0.00080 3.11752 D11 -3.13546 0.00000 -0.00001 -0.00032 -0.00033 -3.13579 D12 -0.02109 -0.00001 -0.00061 -0.00012 -0.00073 -0.02182 D13 -0.00252 0.00001 0.00005 0.00029 0.00035 -0.00217 D14 -3.12367 0.00001 -0.00003 0.00048 0.00044 -3.12322 D15 -3.11487 0.00002 0.00071 0.00008 0.00079 -3.11408 D16 0.04717 0.00002 0.00062 0.00026 0.00088 0.04805 D17 0.91738 0.00001 -0.00098 -0.00081 -0.00178 0.91560 D18 2.93789 0.00000 -0.00133 -0.00078 -0.00212 2.93577 D19 -1.21300 -0.00002 -0.00134 -0.00107 -0.00241 -1.21541 D20 -2.25269 0.00000 -0.00161 -0.00059 -0.00221 -2.25490 D21 -0.23219 0.00000 -0.00197 -0.00057 -0.00254 -0.23473 D22 1.90011 -0.00003 -0.00197 -0.00086 -0.00283 1.89728 D23 0.00064 -0.00001 0.00016 -0.00023 -0.00007 0.00057 D24 3.13930 -0.00001 0.00003 -0.00022 -0.00019 3.13911 D25 3.12282 -0.00001 0.00025 -0.00040 -0.00015 3.12266 D26 -0.02170 -0.00001 0.00012 -0.00039 -0.00027 -0.02198 D27 1.69329 -0.00001 0.00141 0.00049 0.00190 1.69519 D28 -2.54860 0.00001 0.00171 0.00052 0.00223 -2.54637 D29 -0.40551 0.00000 0.00137 0.00039 0.00176 -0.40375 D30 -1.42811 -0.00001 0.00132 0.00067 0.00199 -1.42612 D31 0.61318 0.00001 0.00162 0.00070 0.00232 0.61550 D32 2.75627 0.00000 0.00129 0.00057 0.00185 2.75812 D33 -0.00011 0.00000 -0.00020 0.00004 -0.00016 -0.00027 D34 3.13931 0.00000 -0.00012 0.00003 -0.00009 3.13923 D35 -3.13878 0.00000 -0.00007 0.00003 -0.00004 -3.13882 D36 0.00065 0.00000 0.00001 0.00002 0.00003 0.00068 D37 0.84666 -0.00002 0.00126 0.00023 0.00149 0.84815 D38 2.96212 -0.00002 0.00097 0.00033 0.00130 2.96342 D39 -1.31059 0.00000 0.00125 0.00045 0.00170 -1.30889 D40 0.79852 0.00001 -0.00165 -0.00056 -0.00221 0.79631 D41 -1.18142 -0.00001 -0.00193 -0.00062 -0.00255 -1.18397 D42 -1.32183 0.00001 -0.00188 -0.00053 -0.00241 -1.32424 D43 2.98141 0.00000 -0.00216 -0.00059 -0.00275 2.97866 D44 2.96363 0.00000 -0.00195 -0.00060 -0.00255 2.96107 D45 0.98368 -0.00001 -0.00223 -0.00067 -0.00290 0.98079 D46 -1.06572 0.00001 0.00032 0.00032 0.00063 -1.06510 D47 0.88339 -0.00001 0.00012 0.00030 0.00042 0.88381 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005655 0.001800 NO RMS Displacement 0.001444 0.001200 NO Predicted change in Energy=-1.724736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651336 0.439144 0.150988 2 6 0 1.723795 1.323411 0.051058 3 6 0 3.001617 0.961743 0.513743 4 6 0 3.199150 -0.308769 1.079733 5 6 0 2.108898 -1.195965 1.174721 6 6 0 0.846298 -0.827194 0.715050 7 1 0 3.817139 2.968464 0.742517 8 1 0 -0.333050 0.730550 -0.210104 9 1 0 1.569247 2.306450 -0.393378 10 6 0 4.098963 1.975715 0.330714 11 6 0 4.514489 -0.761977 1.614394 12 1 0 2.254712 -2.183265 1.610070 13 1 0 0.012772 -1.523406 0.792517 14 1 0 4.541754 -0.612596 2.713542 15 8 0 5.302627 1.685728 1.040480 16 8 0 6.038511 -0.246792 -0.504807 17 1 0 4.355373 2.082431 -0.745977 18 1 0 4.657342 -1.847986 1.446458 19 16 0 5.938957 0.128598 0.906765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434855 1.406310 0.000000 4 C 2.813058 2.428755 1.404836 0.000000 5 C 2.417870 2.785350 2.426837 1.408825 0.000000 6 C 1.399925 2.415779 2.808241 2.436733 1.393358 7 H 4.095079 2.750710 2.178152 3.351996 4.521875 8 H 1.088265 2.156455 3.420147 3.901320 3.404748 9 H 2.150750 1.089851 2.163975 3.415554 3.875186 10 C 3.778820 2.478937 1.505260 2.567013 3.838262 11 C 4.302116 3.818486 2.543900 1.490429 2.483652 12 H 3.402465 3.874166 3.413338 2.164938 1.088831 13 H 2.161233 3.403194 3.897034 3.422111 2.155700 14 H 4.775793 4.333340 3.112826 2.136406 2.937189 15 O 4.896905 3.730720 2.469060 2.898995 4.303728 16 O 5.470121 4.625072 3.423555 3.252165 4.377625 17 H 4.150280 2.852469 2.162288 3.223027 4.414024 18 H 4.791377 4.539889 3.392043 2.151744 2.644530 19 S 5.350381 4.464012 3.078403 2.779883 4.061480 6 7 8 9 10 6 C 0.000000 7 H 4.820132 0.000000 8 H 2.161791 4.810386 0.000000 9 H 3.401617 2.604139 2.477051 0.000000 10 C 4.310898 1.111106 4.635262 2.652010 0.000000 11 C 3.777393 3.893925 5.390275 4.703280 3.052123 12 H 2.150260 5.452902 4.301147 4.963991 4.726006 13 H 1.088797 5.886647 2.491016 4.300786 5.399451 14 H 4.206711 4.151385 5.840844 5.197074 3.545883 15 O 5.126358 1.985162 5.851254 4.047144 1.427119 16 O 5.365071 4.102217 6.452816 5.148376 3.065857 17 H 4.786870 1.813936 4.908772 2.817269 1.111934 18 H 4.012609 4.939601 5.856369 5.493693 4.022109 19 S 5.185120 3.548792 6.399048 5.052502 2.670067 11 12 13 14 15 11 C 0.000000 12 H 2.669583 0.000000 13 H 4.639043 2.475904 0.000000 14 H 1.109588 2.985836 5.003159 0.000000 15 O 2.634729 4.958158 6.192140 2.942848 0.000000 16 O 2.660652 4.747606 6.294627 3.568174 2.581487 17 H 3.699638 5.306590 5.850402 4.389326 2.060605 18 H 1.108163 2.431422 4.701598 1.773430 3.615016 19 S 1.822902 4.406020 6.153198 2.401248 1.687439 16 17 18 19 16 O 0.000000 17 H 2.883817 0.000000 18 H 2.877304 4.510668 0.000000 19 S 1.464023 3.009445 2.416752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059472 0.528690 0.272357 2 6 0 1.917738 1.319826 0.159975 3 6 0 0.662677 0.741147 -0.100143 4 6 0 0.559179 -0.652455 -0.244103 5 6 0 1.719035 -1.443554 -0.127122 6 6 0 2.958230 -0.860173 0.128828 7 1 0 -0.330849 2.516318 -0.878615 8 1 0 4.025354 0.988047 0.473310 9 1 0 1.999719 2.400219 0.277462 10 6 0 -0.512579 1.678978 -0.171230 11 6 0 -0.727478 -1.342787 -0.542989 12 1 0 1.646399 -2.524574 -0.235159 13 1 0 3.846382 -1.483488 0.219065 14 1 0 -0.801172 -1.538833 -1.632631 15 8 0 -1.707575 1.098303 -0.692260 16 8 0 -2.225114 -0.318232 1.402890 17 1 0 -0.744307 2.090424 0.835453 18 1 0 -0.770165 -2.332958 -0.047242 19 16 0 -2.201719 -0.385859 -0.059383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488214 0.7369281 0.6156214 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 343.1226820875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000092 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082086825E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 0.000026678 0.000049125 -0.000016077 2 6 -0.000042378 -0.000004559 -0.000005845 3 6 0.000023041 -0.000028799 0.000015654 4 6 0.000012457 0.000048396 -0.000023514 5 6 -0.000068247 -0.000013528 -0.000012846 6 6 0.000030733 -0.000031650 0.000027385 7 1 -0.000003034 -0.000014455 -0.000000619 8 1 -0.000001593 -0.000006313 0.000006298 9 1 0.000007439 -0.000004106 0.000005925 10 6 -0.000012880 0.000021497 -0.000003786 11 6 -0.000000280 -0.000007054 0.000021369 12 1 0.000008833 -0.000002798 -0.000002866 13 1 -0.000005048 0.000003979 -0.000005896 14 1 -0.000002388 0.000004579 -0.000004846 15 8 0.000023271 -0.000049443 -0.000011306 16 8 -0.000003592 0.000008900 0.000029224 17 1 -0.000004505 -0.000011935 0.000003878 18 1 0.000011161 0.000002199 -0.000001930 19 16 0.000000332 0.000035966 -0.000020201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068247 RMS 0.000021127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046638 RMS 0.000010824 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= -2.58D-07 DEPred=-1.72D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.05D-02 DXMaxT set to 3.29D-01 ITU= 0 1 1 1 1 1 -1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00289 0.01095 0.01615 0.01760 Eigenvalues --- 0.01983 0.02078 0.02118 0.02122 0.02134 Eigenvalues --- 0.02506 0.04337 0.05317 0.06017 0.06570 Eigenvalues --- 0.07016 0.10118 0.10975 0.11540 0.12061 Eigenvalues --- 0.12864 0.15895 0.16002 0.16003 0.16074 Eigenvalues --- 0.19613 0.21422 0.22002 0.22250 0.22617 Eigenvalues --- 0.23270 0.24606 0.29921 0.32288 0.32765 Eigenvalues --- 0.32957 0.33221 0.34327 0.34893 0.34935 Eigenvalues --- 0.35008 0.35064 0.37910 0.38453 0.42254 Eigenvalues --- 0.42971 0.45238 0.46188 0.46626 0.64197 Eigenvalues --- 0.90876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.28464834D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38368 -0.35216 -0.16321 0.17266 -0.04098 Iteration 1 RMS(Cart)= 0.00038451 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 -0.00008 -0.00004 -0.00012 2.63337 R2 2.64548 0.00003 0.00004 0.00005 0.00009 2.64557 R3 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R4 2.65754 0.00001 0.00007 0.00002 0.00008 2.65763 R5 2.05952 -0.00001 -0.00001 -0.00002 -0.00003 2.05949 R6 2.65475 -0.00003 -0.00010 -0.00003 -0.00013 2.65462 R7 2.84453 -0.00001 0.00005 -0.00005 0.00000 2.84453 R8 2.66229 0.00004 0.00000 0.00013 0.00013 2.66243 R9 2.81650 0.00002 -0.00008 0.00007 -0.00001 2.81650 R10 2.63307 -0.00003 -0.00010 -0.00002 -0.00012 2.63295 R11 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R12 2.05753 0.00000 0.00000 0.00001 0.00000 2.05753 R13 2.09969 -0.00001 -0.00001 -0.00003 -0.00004 2.09964 R14 2.69686 0.00001 0.00003 0.00006 0.00008 2.69695 R15 2.10125 -0.00001 -0.00006 0.00003 -0.00003 2.10122 R16 2.09682 0.00000 -0.00002 -0.00002 -0.00003 2.09679 R17 2.09412 0.00000 0.00000 -0.00002 -0.00002 2.09411 R18 3.44479 0.00001 0.00009 0.00004 0.00014 3.44492 R19 3.18880 -0.00005 -0.00007 -0.00017 -0.00024 3.18856 R20 2.76660 -0.00003 -0.00004 -0.00002 -0.00006 2.76654 A1 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 A2 2.09718 0.00001 0.00003 0.00005 0.00008 2.09726 A3 2.09657 -0.00001 -0.00003 -0.00006 -0.00009 2.09648 A4 2.10887 0.00000 -0.00004 0.00001 -0.00003 2.10884 A5 2.08570 0.00001 0.00004 0.00005 0.00008 2.08578 A6 2.08862 -0.00001 0.00000 -0.00006 -0.00006 2.08856 A7 2.08622 0.00001 0.00003 0.00001 0.00004 2.08626 A8 2.03662 -0.00001 -0.00011 -0.00003 -0.00014 2.03648 A9 2.15999 0.00000 0.00007 0.00002 0.00010 2.16009 A10 2.08045 -0.00001 -0.00001 -0.00001 -0.00002 2.08043 A11 2.14554 -0.00001 -0.00001 -0.00002 -0.00003 2.14552 A12 2.05701 0.00001 0.00002 0.00003 0.00005 2.05706 A13 2.10870 0.00000 0.00000 -0.00001 -0.00001 2.10869 A14 2.08787 -0.00001 -0.00006 -0.00003 -0.00009 2.08779 A15 2.08661 0.00001 0.00006 0.00004 0.00010 2.08670 A16 2.09270 0.00000 0.00002 -0.00001 0.00001 2.09270 A17 2.09494 -0.00001 -0.00003 -0.00005 -0.00008 2.09485 A18 2.09555 0.00001 0.00001 0.00006 0.00008 2.09563 A19 1.95184 -0.00001 0.00000 -0.00007 -0.00007 1.95177 A20 2.00150 0.00000 -0.00006 0.00007 0.00001 2.00151 A21 1.92890 -0.00001 -0.00006 -0.00002 -0.00008 1.92881 A22 1.78355 0.00000 0.00000 0.00000 0.00000 1.78355 A23 1.90881 0.00001 0.00018 0.00002 0.00019 1.90901 A24 1.88240 0.00000 -0.00004 0.00001 -0.00004 1.88237 A25 1.91357 -0.00001 -0.00004 0.00001 -0.00003 1.91355 A26 1.93628 0.00001 0.00004 0.00007 0.00011 1.93639 A27 1.98430 0.00000 0.00000 -0.00002 -0.00002 1.98428 A28 1.85343 0.00000 0.00011 0.00001 0.00011 1.85354 A29 1.87503 0.00000 0.00000 -0.00001 -0.00002 1.87501 A30 1.89570 -0.00001 -0.00010 -0.00006 -0.00015 1.89555 A31 2.05573 0.00001 -0.00004 0.00025 0.00021 2.05594 A32 1.69651 0.00000 0.00010 0.00002 0.00013 1.69664 A33 1.87774 0.00000 -0.00007 -0.00004 -0.00011 1.87763 A34 1.91628 0.00000 -0.00002 0.00011 0.00008 1.91637 D1 -0.00325 0.00000 -0.00005 0.00000 -0.00005 -0.00331 D2 3.13608 0.00000 0.00003 -0.00010 -0.00008 3.13601 D3 3.14102 0.00000 -0.00006 0.00000 -0.00005 3.14096 D4 -0.00283 0.00000 0.00003 -0.00010 -0.00008 -0.00291 D5 0.00160 0.00000 0.00014 0.00002 0.00015 0.00175 D6 -3.13790 0.00000 0.00012 0.00006 0.00018 -3.13773 D7 3.14052 0.00000 0.00014 0.00002 0.00016 3.14067 D8 0.00102 0.00000 0.00012 0.00006 0.00018 0.00119 D9 0.00354 0.00000 -0.00016 -0.00005 -0.00021 0.00334 D10 3.11752 0.00000 -0.00031 -0.00005 -0.00036 3.11716 D11 -3.13579 0.00000 -0.00024 0.00005 -0.00019 -3.13597 D12 -0.02182 0.00000 -0.00039 0.00005 -0.00034 -0.02215 D13 -0.00217 0.00001 0.00028 0.00008 0.00036 -0.00181 D14 -3.12322 0.00001 0.00039 0.00017 0.00056 -3.12267 D15 -3.11408 0.00001 0.00044 0.00008 0.00053 -3.11355 D16 0.04805 0.00001 0.00055 0.00017 0.00072 0.04877 D17 0.91560 0.00000 -0.00039 0.00036 -0.00003 0.91557 D18 2.93577 0.00000 -0.00042 0.00036 -0.00007 2.93571 D19 -1.21541 0.00000 -0.00057 0.00040 -0.00017 -1.21558 D20 -2.25490 0.00000 -0.00055 0.00036 -0.00019 -2.25509 D21 -0.23473 0.00000 -0.00058 0.00036 -0.00023 -0.23495 D22 1.89728 0.00000 -0.00073 0.00040 -0.00033 1.89695 D23 0.00057 0.00000 -0.00020 -0.00007 -0.00027 0.00030 D24 3.13911 0.00000 -0.00019 -0.00010 -0.00029 3.13882 D25 3.12266 -0.00001 -0.00030 -0.00015 -0.00045 3.12221 D26 -0.02198 -0.00001 -0.00030 -0.00018 -0.00047 -0.02245 D27 1.69519 0.00000 -0.00015 -0.00036 -0.00051 1.69468 D28 -2.54637 0.00000 -0.00002 -0.00031 -0.00033 -2.54670 D29 -0.40375 0.00000 -0.00012 -0.00034 -0.00046 -0.40421 D30 -1.42612 0.00000 -0.00005 -0.00027 -0.00032 -1.42644 D31 0.61550 0.00001 0.00009 -0.00022 -0.00013 0.61536 D32 2.75812 0.00000 -0.00001 -0.00025 -0.00027 2.75786 D33 -0.00027 0.00000 -0.00001 0.00002 0.00001 -0.00027 D34 3.13923 0.00000 0.00001 -0.00003 -0.00002 3.13921 D35 -3.13882 0.00000 -0.00002 0.00005 0.00003 -3.13879 D36 0.00068 0.00000 0.00000 0.00000 0.00001 0.00069 D37 0.84815 0.00000 0.00019 -0.00056 -0.00036 0.84779 D38 2.96342 0.00000 0.00017 -0.00061 -0.00044 2.96298 D39 -1.30889 0.00001 0.00035 -0.00059 -0.00023 -1.30912 D40 0.79631 0.00000 -0.00015 0.00006 -0.00008 0.79623 D41 -1.18397 0.00000 -0.00014 -0.00005 -0.00019 -1.18417 D42 -1.32424 0.00000 -0.00009 0.00007 -0.00002 -1.32426 D43 2.97866 0.00000 -0.00009 -0.00004 -0.00014 2.97852 D44 2.96107 0.00000 -0.00017 0.00010 -0.00007 2.96100 D45 0.98079 0.00000 -0.00017 -0.00002 -0.00018 0.98060 D46 -1.06510 0.00001 0.00013 0.00036 0.00048 -1.06461 D47 0.88381 0.00000 0.00009 0.00036 0.00044 0.88426 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-3.990529D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1111 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1082 -DE/DX = 0.0 ! ! R18 R(11,19) 1.8229 -DE/DX = 0.0 ! ! R19 R(15,19) 1.6874 -DE/DX = 0.0 ! ! R20 R(16,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7156 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1595 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1247 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8291 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5018 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6689 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5314 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6897 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7585 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2013 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9306 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8581 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8196 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6264 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5537 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9028 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0309 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0662 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.8323 -DE/DX = 0.0 ! ! A20 A(3,10,15) 114.6775 -DE/DX = 0.0 ! ! A21 A(3,10,17) 110.5177 -DE/DX = 0.0 ! ! A22 A(7,10,15) 102.1899 -DE/DX = 0.0 ! ! A23 A(7,10,17) 109.367 -DE/DX = 0.0 ! ! A24 A(15,10,17) 107.8538 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6396 -DE/DX = 0.0 ! ! A26 A(4,11,18) 110.9407 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.6919 -DE/DX = 0.0 ! ! A28 A(14,11,18) 106.1938 -DE/DX = 0.0 ! ! A29 A(14,11,19) 107.4314 -DE/DX = 0.0 ! ! A30 A(18,11,19) 108.6157 -DE/DX = 0.0 ! ! A31 A(10,15,19) 117.7846 -DE/DX = 0.0 ! ! A32 A(11,19,15) 97.203 -DE/DX = 0.0 ! ! A33 A(11,19,16) 107.5868 -DE/DX = 0.0 ! ! A34 A(15,19,16) 109.7949 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1863 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6844 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.967 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1623 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0916 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7885 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9383 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0582 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2031 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.6205 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6675 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.25 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1243 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.9476 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.4236 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7532 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 52.46 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 168.2075 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -69.6378 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -129.1963 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -13.4488 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 108.706 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0325 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.858 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.9154 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2591 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 97.1275 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -145.8964 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) -23.133 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -81.7107 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) 35.2654 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) 158.0288 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0156 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.8645 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.8413 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0388 -DE/DX = 0.0 ! ! D37 D(3,10,15,19) 48.5957 -DE/DX = 0.0 ! ! D38 D(7,10,15,19) 169.7916 -DE/DX = 0.0 ! ! D39 D(17,10,15,19) -74.9936 -DE/DX = 0.0 ! ! D40 D(4,11,19,15) 45.6255 -DE/DX = 0.0 ! ! D41 D(4,11,19,16) -67.8367 -DE/DX = 0.0 ! ! D42 D(14,11,19,15) -75.8732 -DE/DX = 0.0 ! ! D43 D(14,11,19,16) 170.6646 -DE/DX = 0.0 ! ! D44 D(18,11,19,15) 169.6571 -DE/DX = 0.0 ! ! D45 D(18,11,19,16) 56.1949 -DE/DX = 0.0 ! ! D46 D(10,15,19,11) -61.0255 -DE/DX = 0.0 ! ! D47 D(10,15,19,16) 50.6388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651336 0.439144 0.150988 2 6 0 1.723795 1.323411 0.051058 3 6 0 3.001617 0.961743 0.513743 4 6 0 3.199150 -0.308769 1.079733 5 6 0 2.108898 -1.195965 1.174721 6 6 0 0.846298 -0.827194 0.715050 7 1 0 3.817139 2.968464 0.742517 8 1 0 -0.333050 0.730550 -0.210104 9 1 0 1.569247 2.306450 -0.393378 10 6 0 4.098963 1.975715 0.330714 11 6 0 4.514489 -0.761977 1.614394 12 1 0 2.254712 -2.183265 1.610070 13 1 0 0.012772 -1.523406 0.792517 14 1 0 4.541754 -0.612596 2.713542 15 8 0 5.302627 1.685728 1.040480 16 8 0 6.038511 -0.246792 -0.504807 17 1 0 4.355373 2.082431 -0.745977 18 1 0 4.657342 -1.847986 1.446458 19 16 0 5.938957 0.128598 0.906765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434855 1.406310 0.000000 4 C 2.813058 2.428755 1.404836 0.000000 5 C 2.417870 2.785350 2.426837 1.408825 0.000000 6 C 1.399925 2.415779 2.808241 2.436733 1.393358 7 H 4.095079 2.750710 2.178152 3.351996 4.521875 8 H 1.088265 2.156455 3.420147 3.901320 3.404748 9 H 2.150750 1.089851 2.163975 3.415554 3.875186 10 C 3.778820 2.478937 1.505260 2.567013 3.838262 11 C 4.302116 3.818486 2.543900 1.490429 2.483652 12 H 3.402465 3.874166 3.413338 2.164938 1.088831 13 H 2.161233 3.403194 3.897034 3.422111 2.155700 14 H 4.775793 4.333340 3.112826 2.136406 2.937189 15 O 4.896905 3.730720 2.469060 2.898995 4.303728 16 O 5.470121 4.625072 3.423555 3.252165 4.377625 17 H 4.150280 2.852469 2.162288 3.223027 4.414024 18 H 4.791377 4.539889 3.392043 2.151744 2.644530 19 S 5.350381 4.464012 3.078403 2.779883 4.061480 6 7 8 9 10 6 C 0.000000 7 H 4.820132 0.000000 8 H 2.161791 4.810386 0.000000 9 H 3.401617 2.604139 2.477051 0.000000 10 C 4.310898 1.111106 4.635262 2.652010 0.000000 11 C 3.777393 3.893925 5.390275 4.703280 3.052123 12 H 2.150260 5.452902 4.301147 4.963991 4.726006 13 H 1.088797 5.886647 2.491016 4.300786 5.399451 14 H 4.206711 4.151385 5.840844 5.197074 3.545883 15 O 5.126358 1.985162 5.851254 4.047144 1.427119 16 O 5.365071 4.102217 6.452816 5.148376 3.065857 17 H 4.786870 1.813936 4.908772 2.817269 1.111934 18 H 4.012609 4.939601 5.856369 5.493693 4.022109 19 S 5.185120 3.548792 6.399048 5.052502 2.670067 11 12 13 14 15 11 C 0.000000 12 H 2.669583 0.000000 13 H 4.639043 2.475904 0.000000 14 H 1.109588 2.985836 5.003159 0.000000 15 O 2.634729 4.958158 6.192140 2.942848 0.000000 16 O 2.660652 4.747606 6.294627 3.568174 2.581487 17 H 3.699638 5.306590 5.850402 4.389326 2.060605 18 H 1.108163 2.431422 4.701598 1.773430 3.615016 19 S 1.822902 4.406020 6.153198 2.401248 1.687439 16 17 18 19 16 O 0.000000 17 H 2.883817 0.000000 18 H 2.877304 4.510668 0.000000 19 S 1.464023 3.009445 2.416752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059472 0.528690 0.272357 2 6 0 1.917738 1.319826 0.159975 3 6 0 0.662677 0.741147 -0.100143 4 6 0 0.559179 -0.652455 -0.244103 5 6 0 1.719035 -1.443554 -0.127122 6 6 0 2.958230 -0.860173 0.128828 7 1 0 -0.330849 2.516318 -0.878615 8 1 0 4.025354 0.988047 0.473310 9 1 0 1.999719 2.400219 0.277462 10 6 0 -0.512579 1.678978 -0.171230 11 6 0 -0.727478 -1.342787 -0.542989 12 1 0 1.646399 -2.524574 -0.235159 13 1 0 3.846382 -1.483488 0.219065 14 1 0 -0.801172 -1.538833 -1.632631 15 8 0 -1.707575 1.098303 -0.692260 16 8 0 -2.225114 -0.318232 1.402890 17 1 0 -0.744307 2.090424 0.835453 18 1 0 -0.770165 -2.332958 -0.047242 19 16 0 -2.201719 -0.385859 -0.059383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488214 0.7369281 0.6156214 ********************************************************************** 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 -- -1.16458 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 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 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23396 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158014 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092773 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201281 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119031 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.844768 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852357 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019465 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847933 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805155 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572238 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691587 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807099 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.784105 Mulliken charges: 1 1 C -0.158014 2 C -0.142160 3 C -0.092773 4 C 0.103066 5 C -0.201281 6 C -0.119031 7 H 0.155232 8 H 0.149183 9 H 0.147643 10 C -0.019465 11 C -0.606981 12 H 0.152067 13 H 0.145595 14 H 0.194845 15 O -0.572238 16 O -0.691587 17 H 0.147104 18 H 0.192901 19 S 1.215895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008831 2 C 0.005483 3 C -0.092773 4 C 0.103066 5 C -0.049214 6 C 0.026565 10 C 0.282871 11 C -0.219235 15 O -0.572238 16 O -0.691587 19 S 1.215895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4424 Y= -0.9261 Z= -2.6652 Tot= 3.1688 N-N= 3.431226820875D+02 E-N=-6.145763674700D+02 KE=-3.440770646044D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.651336186,0.4391444243,0.1509875356|C,1.7237950 173,1.3234107156,0.0510576108|C,3.0016165011,0.9617428367,0.5137427769 |C,3.1991497386,-0.3087685499,1.0797326937|C,2.1088979515,-1.195964643 6,1.1747205436|C,0.8462983293,-0.8271942491,0.7150499253|H,3.817139444 8,2.9684639438,0.7425174791|H,-0.333049755,0.7305504234,-0.2101042827| H,1.5692471206,2.3064501773,-0.3933781041|C,4.098962727,1.9757150572,0 .3307136914|C,4.5144891389,-0.7619765122,1.6143939895|H,2.2547118201,- 2.1832650677,1.6100695339|H,0.0127716179,-1.5234060501,0.7925166614|H, 4.5417539245,-0.6125957505,2.7135423851|O,5.3026270257,1.6857279752,1. 0404804177|O,6.0385107125,-0.2467922173,-0.5048072446|H,4.3553727012,2 .0824311399,-0.7459767824|H,4.657342199,-1.8479856336,1.4464575|S,5.93 89570389,0.1285980104,0.9067646698||Version=EM64W-G09RevD.01|State=1-A |HF=-0.0780082|RMSD=8.551e-009|RMSF=2.113e-005|Dipole=-0.596512,-0.078 5593,1.0919011|PG=C01 [X(C8H8O2S1)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:39:36 2018. 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.651336186,0.4391444243,0.1509875356 C,0,1.7237950173,1.3234107156,0.0510576108 C,0,3.0016165011,0.9617428367,0.5137427769 C,0,3.1991497386,-0.3087685499,1.0797326937 C,0,2.1088979515,-1.1959646436,1.1747205436 C,0,0.8462983293,-0.8271942491,0.7150499253 H,0,3.8171394448,2.9684639438,0.7425174791 H,0,-0.333049755,0.7305504234,-0.2101042827 H,0,1.5692471206,2.3064501773,-0.3933781041 C,0,4.098962727,1.9757150572,0.3307136914 C,0,4.5144891389,-0.7619765122,1.6143939895 H,0,2.2547118201,-2.1832650677,1.6100695339 H,0,0.0127716179,-1.5234060501,0.7925166614 H,0,4.5417539245,-0.6125957505,2.7135423851 O,0,5.3026270257,1.6857279752,1.0404804177 O,0,6.0385107125,-0.2467922173,-0.5048072446 H,0,4.3553727012,2.0824311399,-0.7459767824 H,0,4.657342199,-1.8479856336,1.4464575 S,0,5.9389570389,0.1285980104,0.9067646698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.1082 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.8229 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7156 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1595 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1247 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8291 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5018 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6689 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5314 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6897 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7585 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2013 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9306 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8581 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8196 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6264 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5537 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9028 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0309 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0662 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.8323 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 114.6775 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 110.5177 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 102.1899 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 109.367 calculate D2E/DX2 analytically ! ! A24 A(15,10,17) 107.8538 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.6396 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 110.9407 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.6919 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 106.1938 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 107.4314 calculate D2E/DX2 analytically ! ! A30 A(18,11,19) 108.6157 calculate D2E/DX2 analytically ! ! A31 A(10,15,19) 117.7846 calculate D2E/DX2 analytically ! ! A32 A(11,19,15) 97.203 calculate D2E/DX2 analytically ! ! A33 A(11,19,16) 107.5868 calculate D2E/DX2 analytically ! ! A34 A(15,19,16) 109.7949 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1863 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6844 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.967 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1623 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0916 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7885 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9383 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0582 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2031 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.6205 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6675 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.25 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1243 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.9476 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.4236 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7532 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 52.46 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 168.2075 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -69.6378 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -129.1963 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -13.4488 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 108.706 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0325 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.858 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.9154 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2591 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 97.1275 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) -145.8964 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) -23.133 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -81.7107 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,18) 35.2654 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) 158.0288 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0156 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.8645 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.8413 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0388 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,19) 48.5957 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,19) 169.7916 calculate D2E/DX2 analytically ! ! D39 D(17,10,15,19) -74.9936 calculate D2E/DX2 analytically ! ! D40 D(4,11,19,15) 45.6255 calculate D2E/DX2 analytically ! ! D41 D(4,11,19,16) -67.8367 calculate D2E/DX2 analytically ! ! D42 D(14,11,19,15) -75.8732 calculate D2E/DX2 analytically ! ! D43 D(14,11,19,16) 170.6646 calculate D2E/DX2 analytically ! ! D44 D(18,11,19,15) 169.6571 calculate D2E/DX2 analytically ! ! D45 D(18,11,19,16) 56.1949 calculate D2E/DX2 analytically ! ! D46 D(10,15,19,11) -61.0255 calculate D2E/DX2 analytically ! ! D47 D(10,15,19,16) 50.6388 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 0.651336 0.439144 0.150988 2 6 0 1.723795 1.323411 0.051058 3 6 0 3.001617 0.961743 0.513743 4 6 0 3.199150 -0.308769 1.079733 5 6 0 2.108898 -1.195965 1.174721 6 6 0 0.846298 -0.827194 0.715050 7 1 0 3.817139 2.968464 0.742517 8 1 0 -0.333050 0.730550 -0.210104 9 1 0 1.569247 2.306450 -0.393378 10 6 0 4.098963 1.975715 0.330714 11 6 0 4.514489 -0.761977 1.614394 12 1 0 2.254712 -2.183265 1.610070 13 1 0 0.012772 -1.523406 0.792517 14 1 0 4.541754 -0.612596 2.713542 15 8 0 5.302627 1.685728 1.040480 16 8 0 6.038511 -0.246792 -0.504807 17 1 0 4.355373 2.082431 -0.745977 18 1 0 4.657342 -1.847986 1.446458 19 16 0 5.938957 0.128598 0.906765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434855 1.406310 0.000000 4 C 2.813058 2.428755 1.404836 0.000000 5 C 2.417870 2.785350 2.426837 1.408825 0.000000 6 C 1.399925 2.415779 2.808241 2.436733 1.393358 7 H 4.095079 2.750710 2.178152 3.351996 4.521875 8 H 1.088265 2.156455 3.420147 3.901320 3.404748 9 H 2.150750 1.089851 2.163975 3.415554 3.875186 10 C 3.778820 2.478937 1.505260 2.567013 3.838262 11 C 4.302116 3.818486 2.543900 1.490429 2.483652 12 H 3.402465 3.874166 3.413338 2.164938 1.088831 13 H 2.161233 3.403194 3.897034 3.422111 2.155700 14 H 4.775793 4.333340 3.112826 2.136406 2.937189 15 O 4.896905 3.730720 2.469060 2.898995 4.303728 16 O 5.470121 4.625072 3.423555 3.252165 4.377625 17 H 4.150280 2.852469 2.162288 3.223027 4.414024 18 H 4.791377 4.539889 3.392043 2.151744 2.644530 19 S 5.350381 4.464012 3.078403 2.779883 4.061480 6 7 8 9 10 6 C 0.000000 7 H 4.820132 0.000000 8 H 2.161791 4.810386 0.000000 9 H 3.401617 2.604139 2.477051 0.000000 10 C 4.310898 1.111106 4.635262 2.652010 0.000000 11 C 3.777393 3.893925 5.390275 4.703280 3.052123 12 H 2.150260 5.452902 4.301147 4.963991 4.726006 13 H 1.088797 5.886647 2.491016 4.300786 5.399451 14 H 4.206711 4.151385 5.840844 5.197074 3.545883 15 O 5.126358 1.985162 5.851254 4.047144 1.427119 16 O 5.365071 4.102217 6.452816 5.148376 3.065857 17 H 4.786870 1.813936 4.908772 2.817269 1.111934 18 H 4.012609 4.939601 5.856369 5.493693 4.022109 19 S 5.185120 3.548792 6.399048 5.052502 2.670067 11 12 13 14 15 11 C 0.000000 12 H 2.669583 0.000000 13 H 4.639043 2.475904 0.000000 14 H 1.109588 2.985836 5.003159 0.000000 15 O 2.634729 4.958158 6.192140 2.942848 0.000000 16 O 2.660652 4.747606 6.294627 3.568174 2.581487 17 H 3.699638 5.306590 5.850402 4.389326 2.060605 18 H 1.108163 2.431422 4.701598 1.773430 3.615016 19 S 1.822902 4.406020 6.153198 2.401248 1.687439 16 17 18 19 16 O 0.000000 17 H 2.883817 0.000000 18 H 2.877304 4.510668 0.000000 19 S 1.464023 3.009445 2.416752 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059472 0.528690 0.272357 2 6 0 1.917738 1.319826 0.159975 3 6 0 0.662677 0.741147 -0.100143 4 6 0 0.559179 -0.652455 -0.244103 5 6 0 1.719035 -1.443554 -0.127122 6 6 0 2.958230 -0.860173 0.128828 7 1 0 -0.330849 2.516318 -0.878615 8 1 0 4.025354 0.988047 0.473310 9 1 0 1.999719 2.400219 0.277462 10 6 0 -0.512579 1.678978 -0.171230 11 6 0 -0.727478 -1.342787 -0.542989 12 1 0 1.646399 -2.524574 -0.235159 13 1 0 3.846382 -1.483488 0.219065 14 1 0 -0.801172 -1.538833 -1.632631 15 8 0 -1.707575 1.098303 -0.692260 16 8 0 -2.225114 -0.318232 1.402890 17 1 0 -0.744307 2.090424 0.835453 18 1 0 -0.770165 -2.332958 -0.047242 19 16 0 -2.201719 -0.385859 -0.059383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488214 0.7369281 0.6156214 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 343.1226820875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_endo_optimisedproductPM6.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) = -0.780082086862E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -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=3.79D-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 -- -1.16458 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 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 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23396 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158014 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092774 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201281 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119031 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.844768 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852357 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019465 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847933 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805155 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572238 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691587 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807099 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.784105 Mulliken charges: 1 1 C -0.158014 2 C -0.142160 3 C -0.092774 4 C 0.103066 5 C -0.201281 6 C -0.119031 7 H 0.155232 8 H 0.149183 9 H 0.147643 10 C -0.019465 11 C -0.606981 12 H 0.152067 13 H 0.145595 14 H 0.194845 15 O -0.572238 16 O -0.691587 17 H 0.147104 18 H 0.192901 19 S 1.215895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008831 2 C 0.005483 3 C -0.092774 4 C 0.103066 5 C -0.049214 6 C 0.026565 10 C 0.282871 11 C -0.219235 15 O -0.572238 16 O -0.691587 19 S 1.215895 APT charges: 1 1 C -0.241841 2 C -0.124422 3 C -0.109765 4 C 0.192387 5 C -0.242756 6 C -0.133473 7 H 0.131742 8 H 0.188374 9 H 0.170479 10 C 0.083832 11 C -0.813875 12 H 0.178507 13 H 0.180702 14 H 0.200804 15 O -0.781088 16 O -0.775167 17 H 0.113389 18 H 0.217873 19 S 1.564312 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053467 2 C 0.046057 3 C -0.109765 4 C 0.192387 5 C -0.064250 6 C 0.047229 10 C 0.328964 11 C -0.395198 15 O -0.781088 16 O -0.775167 19 S 1.564312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4424 Y= -0.9261 Z= -2.6652 Tot= 3.1688 N-N= 3.431226820875D+02 E-N=-6.145763674719D+02 KE=-3.440770646051D+01 Exact polarizability: 119.842 -0.604 102.523 1.174 0.688 50.097 Approx polarizability: 87.922 0.831 93.842 2.992 0.623 44.300 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 --- -0.4619 -0.0811 -0.0799 1.2197 1.6051 2.9359 Low frequencies --- 27.9911 97.2916 141.3944 Diagonal vibrational polarizability: 183.7642916 48.7366203 58.7337856 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9907 97.2915 141.3944 Red. masses -- 4.1166 5.3583 2.9727 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6993 9.0557 11.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.11 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 8 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 9 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 10 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 11 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 12 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 13 1 -0.09 -0.04 0.22 0.05 0.05 -0.28 -0.05 -0.01 0.14 14 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 15 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 16 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 17 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 18 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 19 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 4 5 6 A A A Frequencies -- 225.5603 254.8557 294.4153 Red. masses -- 3.1008 3.3826 7.3341 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3648 3.3194 19.5684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.15 0.06 -0.01 -0.01 -0.02 0.07 -0.02 2 6 -0.03 -0.01 0.16 0.06 0.01 0.01 -0.12 -0.07 0.01 3 6 -0.04 -0.01 0.18 0.06 0.02 0.00 -0.06 -0.19 -0.02 4 6 -0.03 -0.01 0.18 0.05 0.02 -0.02 0.08 -0.19 -0.01 5 6 -0.04 -0.02 0.16 0.03 0.01 0.00 0.16 -0.08 0.05 6 6 0.01 0.01 -0.16 0.04 0.00 0.00 0.11 0.06 0.00 7 1 0.11 -0.15 -0.27 -0.04 -0.05 -0.02 0.08 -0.23 -0.21 8 1 0.06 0.02 -0.38 0.07 -0.01 -0.03 -0.07 0.19 -0.06 9 1 -0.04 -0.03 0.28 0.07 0.01 0.02 -0.24 -0.06 0.05 10 6 0.01 0.03 -0.08 0.00 -0.06 -0.01 0.03 -0.07 -0.02 11 6 0.00 0.03 -0.04 0.02 0.12 -0.16 0.04 -0.08 -0.09 12 1 -0.07 -0.03 0.28 0.02 0.01 0.00 0.27 -0.09 0.12 13 1 0.05 0.03 -0.38 0.04 -0.02 0.00 0.19 0.16 -0.01 14 1 0.11 0.22 -0.09 -0.03 0.61 -0.26 0.04 0.01 -0.10 15 8 0.01 -0.01 -0.05 0.03 -0.11 -0.03 -0.23 0.18 0.32 16 8 0.06 -0.05 -0.02 -0.22 0.13 0.06 -0.03 0.28 -0.09 17 1 -0.05 0.27 -0.20 -0.03 -0.06 -0.02 0.29 0.16 -0.05 18 1 -0.07 -0.05 -0.22 0.05 -0.08 -0.61 -0.06 -0.11 -0.17 19 16 0.00 0.01 -0.02 -0.04 -0.07 0.08 0.03 -0.03 -0.07 7 8 9 A A A Frequencies -- 338.9934 393.0280 410.0984 Red. masses -- 5.8867 9.0069 2.4852 Frc consts -- 0.3986 0.8197 0.2463 IR Inten -- 20.3536 26.3209 12.1283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 2 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 3 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 4 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 5 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 6 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 7 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 8 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 9 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 10 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 11 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 12 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 13 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 14 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 17 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 18 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 19 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0729 454.8378 568.7200 Red. masses -- 6.2548 2.6995 6.2561 Frc consts -- 0.7040 0.3290 1.1922 IR Inten -- 21.6966 1.4219 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 4 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.12 0.18 0.00 0.05 5 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 7 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 8 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.13 9 1 -0.05 0.07 0.13 0.00 0.06 -0.23 -0.06 0.26 0.17 10 6 0.21 -0.03 0.02 0.06 0.01 0.00 0.08 -0.16 -0.02 11 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 12 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 13 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 14 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 15 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 16 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 17 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 18 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 19 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 613.8734 639.1960 663.1333 Red. masses -- 6.2096 3.4247 5.8126 Frc consts -- 1.3787 0.8244 1.5060 IR Inten -- 36.0287 26.3783 68.1305 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.10 0.02 0.01 0.00 0.08 -0.05 0.02 0.05 2 6 0.18 0.07 0.07 0.05 0.05 -0.07 0.02 0.07 -0.05 3 6 0.17 -0.06 0.02 0.00 -0.02 0.22 0.01 -0.04 0.19 4 6 -0.14 -0.03 0.09 0.03 0.03 -0.19 0.08 0.00 -0.19 5 6 -0.15 0.04 -0.05 -0.03 -0.01 0.08 0.02 -0.10 0.06 6 6 -0.20 0.12 0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.06 7 1 0.13 -0.07 0.18 0.00 -0.32 -0.19 0.46 0.01 0.02 8 1 0.30 -0.09 -0.10 0.02 -0.06 0.20 -0.04 -0.04 0.13 9 1 0.07 0.08 0.04 0.10 0.07 -0.39 0.05 0.09 -0.32 10 6 0.03 -0.24 -0.07 -0.06 -0.12 0.04 0.08 0.08 0.03 11 6 -0.08 -0.08 -0.01 0.03 0.00 -0.10 0.01 0.03 -0.02 12 1 -0.02 0.05 -0.24 -0.09 -0.04 0.36 -0.01 -0.12 0.34 13 1 -0.28 -0.02 -0.01 0.00 0.01 -0.22 0.05 0.09 -0.12 14 1 -0.05 -0.06 -0.02 -0.11 -0.34 0.00 -0.12 -0.21 0.04 15 8 -0.21 0.17 -0.10 -0.07 -0.14 0.04 0.03 0.32 -0.17 16 8 -0.05 -0.02 0.02 -0.02 0.01 0.00 0.00 -0.01 0.05 17 1 0.03 -0.48 0.05 -0.19 0.14 -0.10 0.03 0.23 -0.06 18 1 -0.12 -0.12 -0.07 0.06 0.15 0.23 0.17 0.11 0.20 19 16 0.13 -0.02 0.02 0.05 0.10 -0.01 -0.09 -0.18 0.05 16 17 18 A A A Frequencies -- 746.9853 792.7613 828.0624 Red. masses -- 4.9328 1.2669 4.6018 Frc consts -- 1.6217 0.4691 1.8591 IR Inten -- 22.7702 47.7774 13.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 2 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.11 -0.02 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 5 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 6 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 8 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 9 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 11 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 12 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 13 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 14 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 17 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 18 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 854.8614 873.4587 897.5137 Red. masses -- 1.9682 2.7179 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3148 16.6374 10.1529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 3 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 5 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 6 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 7 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 8 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 -0.03 -0.02 0.18 9 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 -0.09 -0.05 0.53 10 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 11 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 12 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 13 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 0.05 0.02 -0.43 14 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 16 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 17 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 18 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 19 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 943.8640 971.1805 984.4366 Red. masses -- 1.6089 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2860 8.7396 0.4738 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 8 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 9 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 10 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 11 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 13 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 14 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 15 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 18 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 19 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0196 1070.2260 1092.8818 Red. masses -- 2.3488 5.3077 1.7029 Frc consts -- 1.5491 3.5818 1.1984 IR Inten -- 95.7210 124.2595 39.6871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 0.05 0.00 2 6 -0.07 0.01 -0.01 0.17 0.00 0.03 0.05 0.02 0.01 3 6 0.05 0.05 0.03 -0.12 -0.16 -0.02 -0.03 -0.05 0.00 4 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 -0.02 0.04 -0.07 5 6 -0.08 0.04 0.02 0.17 -0.05 0.03 0.04 0.00 0.03 6 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 -0.01 -0.05 -0.01 7 1 -0.06 0.01 -0.01 0.08 0.04 0.03 0.07 0.04 0.05 8 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 9 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 -0.13 0.04 -0.03 10 6 0.02 0.00 0.00 0.06 0.08 0.02 -0.01 0.01 -0.01 11 6 0.00 -0.01 0.06 -0.06 0.00 0.03 -0.01 -0.01 0.03 12 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 -0.16 0.03 -0.10 13 1 -0.12 -0.14 -0.03 0.27 0.29 0.07 0.05 0.03 0.00 14 1 0.66 0.13 -0.05 0.14 0.10 -0.02 0.71 0.06 -0.04 15 8 -0.01 0.00 0.00 -0.06 -0.05 -0.02 0.00 0.00 0.00 16 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 -0.13 17 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 -0.02 -0.01 0.00 18 1 -0.58 -0.05 -0.08 0.17 -0.09 -0.13 -0.59 0.01 -0.02 19 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 0.08 28 29 30 A A A Frequencies -- 1114.6046 1151.5115 1155.3790 Red. masses -- 5.7601 1.2212 1.3544 Frc consts -- 4.2162 0.9541 1.0652 IR Inten -- 37.0870 4.8371 4.0795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 0.08 0.05 0.02 2 6 -0.01 0.00 0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 3 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 0.03 0.00 -0.01 4 6 -0.05 -0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 5 6 -0.02 0.11 0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 6 6 -0.02 0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 7 1 0.61 0.10 0.18 0.58 0.00 0.17 0.16 0.01 0.04 8 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 -0.16 0.52 0.02 9 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 10 6 0.33 0.26 0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 11 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 12 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 13 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 14 1 -0.05 0.05 0.01 0.04 -0.06 0.00 -0.09 0.01 0.00 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 16 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 18 1 0.03 0.10 0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 19 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5002 1204.4402 1234.9974 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2223 39.4289 44.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 8 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 9 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 10 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 12 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 13 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 14 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 18 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 19 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6989 1245.3227 1275.7797 Red. masses -- 1.1664 1.2192 1.4376 Frc consts -- 1.0613 1.1141 1.3786 IR Inten -- 19.1334 4.1001 45.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 4 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 5 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 6 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 7 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 8 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 12 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 13 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 14 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 15 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 18 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1282.1333 1304.3024 1347.7551 Red. masses -- 2.0729 1.3128 4.2125 Frc consts -- 2.0077 1.3159 4.5083 IR Inten -- 32.7684 16.5353 1.8505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 2 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 5 6 -0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 7 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 8 1 -0.08 0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 9 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 10 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 11 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 12 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 13 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 14 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 15 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 18 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 19 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8833 1535.4393 1645.0235 Red. masses -- 4.6874 4.9085 10.4017 Frc consts -- 6.0320 6.8181 16.5844 IR Inten -- 18.4489 35.5917 0.9543 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.40 -0.01 2 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 4 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 5 6 0.00 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.20 -0.01 7 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 8 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.03 -0.14 -0.01 9 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.18 -0.07 -0.03 10 6 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 11 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 12 1 0.05 0.14 0.02 0.49 0.01 0.08 0.02 0.04 0.01 13 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 14 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 18 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.01 0.04 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.5756 2647.9016 2663.4912 Red. masses -- 10.6786 1.0840 1.0861 Frc consts -- 17.0788 4.4780 4.5396 IR Inten -- 16.6987 51.2382 102.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.14 -0.02 0.01 0.09 0.45 -0.33 0.00 0.00 0.00 8 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 11 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.08 12 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.02 -0.03 0.00 0.00 0.01 0.06 0.16 0.71 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 -0.01 0.02 0.17 -0.34 -0.73 0.00 0.00 0.01 18 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5720 2732.0945 2747.7415 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7577 IR Inten -- 65.5788 102.8487 26.3495 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 14 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 18 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4750 2757.7630 2767.2892 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0751 205.8586 130.6487 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 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 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 8 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 9 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 13 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 14 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.874922449.005902931.57630 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 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 0.02955 Rotational constants (GHZ): 2.14882 0.73693 0.61562 Zero-point vibrational energy 355783.7 (Joules/Mol) 85.03434 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.27 139.98 203.43 324.53 366.68 (Kelvin) 423.60 487.74 565.48 590.04 628.85 654.41 818.26 883.23 919.66 954.10 1074.74 1140.61 1191.40 1229.95 1256.71 1291.32 1358.01 1397.31 1416.38 1522.25 1539.81 1572.41 1603.67 1656.77 1662.33 1672.58 1732.92 1776.88 1787.96 1791.74 1835.56 1844.70 1876.60 1939.12 2126.34 2209.15 2366.82 2370.49 3809.74 3832.16 3901.34 3930.87 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099710 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.886 Vibration 1 0.593 1.984 5.967 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 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 0.136928D-45 -45.863507 -105.604627 Total V=0 0.293105D+17 16.467023 37.916723 Vib (Bot) 0.181962D-59 -59.740020 -137.556480 Vib (Bot) 1 0.739771D+01 0.869097 2.001170 Vib (Bot) 2 0.211050D+01 0.324385 0.746925 Vib (Bot) 3 0.143753D+01 0.157617 0.362928 Vib (Bot) 4 0.874878D+00 -0.058052 -0.133671 Vib (Bot) 5 0.764037D+00 -0.116886 -0.269140 Vib (Bot) 6 0.647963D+00 -0.188450 -0.433921 Vib (Bot) 7 0.548102D+00 -0.261138 -0.601293 Vib (Bot) 8 0.455798D+00 -0.341228 -0.785707 Vib (Bot) 9 0.431382D+00 -0.365138 -0.840761 Vib (Bot) 10 0.396440D+00 -0.401823 -0.925231 Vib (Bot) 11 0.375545D+00 -0.425337 -0.979376 Vib (Bot) 12 0.270959D+00 -0.567096 -1.305787 Vib (Bot) 13 0.239765D+00 -0.620214 -1.428096 Vib (V=0) 0.389502D+03 2.590510 5.964870 Vib (V=0) 1 0.791459D+01 0.898428 2.068708 Vib (V=0) 2 0.266892D+01 0.426335 0.981674 Vib (V=0) 3 0.202200D+01 0.305782 0.704089 Vib (V=0) 4 0.150768D+01 0.178308 0.410570 Vib (V=0) 5 0.141310D+01 0.150173 0.345786 Vib (V=0) 6 0.131845D+01 0.120063 0.276455 Vib (V=0) 7 0.124190D+01 0.094087 0.216643 Vib (V=0) 8 0.117657D+01 0.070619 0.162606 Vib (V=0) 9 0.116037D+01 0.064597 0.148740 Vib (V=0) 10 0.113809D+01 0.056178 0.129355 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023053 0.053081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879021D+06 5.943999 13.686564 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026677 0.000049126 -0.000016076 2 6 -0.000042378 -0.000004559 -0.000005844 3 6 0.000023042 -0.000028799 0.000015652 4 6 0.000012457 0.000048395 -0.000023515 5 6 -0.000068247 -0.000013528 -0.000012845 6 6 0.000030734 -0.000031650 0.000027384 7 1 -0.000003034 -0.000014455 -0.000000619 8 1 -0.000001593 -0.000006313 0.000006299 9 1 0.000007438 -0.000004106 0.000005925 10 6 -0.000012880 0.000021497 -0.000003787 11 6 -0.000000280 -0.000007053 0.000021368 12 1 0.000008832 -0.000002798 -0.000002867 13 1 -0.000005048 0.000003979 -0.000005896 14 1 -0.000002388 0.000004579 -0.000004846 15 8 0.000023272 -0.000049445 -0.000011307 16 8 -0.000003591 0.000008901 0.000029225 17 1 -0.000004505 -0.000011935 0.000003878 18 1 0.000011161 0.000002199 -0.000001929 19 16 0.000000330 0.000035967 -0.000020203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068247 RMS 0.000021127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046640 RMS 0.000010824 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 0.04579 Eigenvalues --- 0.05348 0.07472 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37868 0.40882 Eigenvalues --- 0.48196 0.49692 0.52483 0.53145 0.53979 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 69.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056417 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 0.00000 -0.00017 -0.00017 2.63332 R2 2.64548 0.00003 0.00000 0.00017 0.00017 2.64565 R3 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65754 0.00001 0.00000 0.00015 0.00015 2.65769 R5 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R6 2.65475 -0.00003 0.00000 -0.00017 -0.00017 2.65458 R7 2.84453 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R8 2.66229 0.00004 0.00000 0.00019 0.00019 2.66248 R9 2.81650 0.00002 0.00000 0.00002 0.00002 2.81652 R10 2.63307 -0.00003 0.00000 -0.00017 -0.00017 2.63290 R11 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R14 2.69686 0.00001 0.00000 0.00004 0.00004 2.69690 R15 2.10125 -0.00001 0.00000 -0.00001 -0.00001 2.10124 R16 2.09682 0.00000 0.00000 -0.00002 -0.00002 2.09679 R17 2.09412 0.00000 0.00000 -0.00003 -0.00003 2.09409 R18 3.44479 0.00001 0.00000 0.00011 0.00011 3.44490 R19 3.18880 -0.00005 0.00000 -0.00032 -0.00032 3.18848 R20 2.76660 -0.00003 0.00000 -0.00007 -0.00007 2.76654 A1 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A2 2.09718 0.00001 0.00000 0.00013 0.00013 2.09731 A3 2.09657 -0.00001 0.00000 -0.00015 -0.00015 2.09642 A4 2.10887 0.00000 0.00000 -0.00004 -0.00004 2.10883 A5 2.08570 0.00001 0.00000 0.00014 0.00014 2.08584 A6 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A7 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A8 2.03662 -0.00001 0.00000 -0.00011 -0.00011 2.03651 A9 2.15999 0.00000 0.00000 0.00007 0.00007 2.16006 A10 2.08045 -0.00001 0.00000 -0.00001 -0.00001 2.08045 A11 2.14554 -0.00001 0.00000 -0.00006 -0.00006 2.14548 A12 2.05701 0.00001 0.00000 0.00006 0.00006 2.05707 A13 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A14 2.08787 -0.00001 0.00000 -0.00013 -0.00013 2.08774 A15 2.08661 0.00001 0.00000 0.00016 0.00016 2.08676 A16 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A18 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A19 1.95184 -0.00001 0.00000 -0.00001 -0.00001 1.95183 A20 2.00150 0.00000 0.00000 0.00008 0.00007 2.00157 A21 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A22 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A23 1.90881 0.00001 0.00000 0.00016 0.00016 1.90897 A24 1.88240 0.00000 0.00000 -0.00007 -0.00007 1.88234 A25 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A26 1.93628 0.00001 0.00000 0.00017 0.00017 1.93645 A27 1.98430 0.00000 0.00000 -0.00005 -0.00005 1.98425 A28 1.85343 0.00000 0.00000 0.00008 0.00008 1.85352 A29 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A30 1.89570 -0.00001 0.00000 -0.00011 -0.00011 1.89559 A31 2.05573 0.00001 0.00000 0.00030 0.00030 2.05603 A32 1.69651 0.00000 0.00000 0.00008 0.00008 1.69659 A33 1.87774 0.00000 0.00000 -0.00007 -0.00007 1.87767 A34 1.91628 0.00000 0.00000 0.00010 0.00010 1.91639 D1 -0.00325 0.00000 0.00000 -0.00015 -0.00015 -0.00340 D2 3.13608 0.00000 0.00000 -0.00013 -0.00013 3.13596 D3 3.14102 0.00000 0.00000 -0.00016 -0.00016 3.14086 D4 -0.00283 0.00000 0.00000 -0.00014 -0.00014 -0.00297 D5 0.00160 0.00000 0.00000 0.00026 0.00026 0.00185 D6 -3.13790 0.00000 0.00000 0.00028 0.00028 -3.13762 D7 3.14052 0.00000 0.00000 0.00027 0.00027 3.14078 D8 0.00102 0.00000 0.00000 0.00029 0.00029 0.00131 D9 0.00354 0.00000 0.00000 -0.00025 -0.00025 0.00330 D10 3.11752 0.00000 0.00000 -0.00038 -0.00038 3.11714 D11 -3.13579 0.00000 0.00000 -0.00027 -0.00027 -3.13606 D12 -0.02182 0.00000 0.00000 -0.00040 -0.00040 -0.02222 D13 -0.00217 0.00001 0.00000 0.00053 0.00053 -0.00164 D14 -3.12322 0.00001 0.00000 0.00082 0.00082 -3.12240 D15 -3.11408 0.00001 0.00000 0.00068 0.00068 -3.11340 D16 0.04805 0.00001 0.00000 0.00097 0.00097 0.04902 D17 0.91560 0.00000 0.00000 -0.00003 -0.00003 0.91557 D18 2.93577 0.00000 0.00000 0.00003 0.00003 2.93581 D19 -1.21541 0.00000 0.00000 -0.00012 -0.00012 -1.21553 D20 -2.25490 0.00000 0.00000 -0.00017 -0.00017 -2.25507 D21 -0.23473 0.00000 0.00000 -0.00011 -0.00011 -0.23483 D22 1.89728 0.00000 0.00000 -0.00026 -0.00026 1.89702 D23 0.00057 0.00000 0.00000 -0.00043 -0.00043 0.00014 D24 3.13911 0.00000 0.00000 -0.00044 -0.00044 3.13867 D25 3.12266 -0.00001 0.00000 -0.00071 -0.00071 3.12195 D26 -0.02198 -0.00001 0.00000 -0.00072 -0.00072 -0.02270 D27 1.69519 0.00000 0.00000 -0.00097 -0.00097 1.69423 D28 -2.54637 0.00000 0.00000 -0.00082 -0.00082 -2.54719 D29 -0.40375 0.00000 0.00000 -0.00087 -0.00087 -0.40462 D30 -1.42612 0.00000 0.00000 -0.00068 -0.00068 -1.42680 D31 0.61550 0.00001 0.00000 -0.00053 -0.00053 0.61497 D32 2.75812 0.00000 0.00000 -0.00059 -0.00059 2.75754 D33 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00024 D34 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D35 -3.13882 0.00000 0.00000 0.00005 0.00005 -3.13877 D36 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D37 0.84815 0.00000 0.00000 -0.00059 -0.00059 0.84757 D38 2.96342 0.00000 0.00000 -0.00055 -0.00055 2.96287 D39 -1.30889 0.00001 0.00000 -0.00040 -0.00040 -1.30928 D40 0.79631 0.00000 0.00000 0.00015 0.00015 0.79647 D41 -1.18397 0.00000 0.00000 0.00003 0.00003 -1.18395 D42 -1.32424 0.00000 0.00000 0.00029 0.00029 -1.32394 D43 2.97866 0.00000 0.00000 0.00017 0.00017 2.97883 D44 2.96107 0.00000 0.00000 0.00025 0.00025 2.96133 D45 0.98079 0.00000 0.00000 0.00013 0.00013 0.98091 D46 -1.06510 0.00001 0.00000 0.00055 0.00055 -1.06454 D47 0.88381 0.00000 0.00000 0.00054 0.00054 0.88435 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002106 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-6.222725D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.651336186,0.4391444243,0.1509875356|C,1.72 37950173,1.3234107156,0.0510576108|C,3.0016165011,0.9617428367,0.51374 27769|C,3.1991497386,-0.3087685499,1.0797326937|C,2.1088979515,-1.1959 646436,1.1747205436|C,0.8462983293,-0.8271942491,0.7150499253|H,3.8171 394448,2.9684639438,0.7425174791|H,-0.333049755,0.7305504234,-0.210104 2827|H,1.5692471206,2.3064501773,-0.3933781041|C,4.098962727,1.9757150 572,0.3307136914|C,4.5144891389,-0.7619765122,1.6143939895|H,2.2547118 201,-2.1832650677,1.6100695339|H,0.0127716179,-1.5234060501,0.79251666 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0.00001246,-0.00004840,0.00002351,0.00006825,0.00001353,0.00001285,-0. 00003073,0.00003165,-0.00002738,0.00000303,0.00001445,0.00000062,0.000 00159,0.00000631,-0.00000630,-0.00000744,0.00000411,-0.00000593,0.0000 1288,-0.00002150,0.00000379,0.00000028,0.00000705,-0.00002137,-0.00000 883,0.00000280,0.00000287,0.00000505,-0.00000398,0.00000590,0.00000239 ,-0.00000458,0.00000485,-0.00002327,0.00004945,0.00001131,0.00000359,- 0.00000890,-0.00002923,0.00000450,0.00001194,-0.00000388,-0.00001116,- 0.00000220,0.00000193,-0.00000033,-0.00003597,0.00002020|||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:39:40 2018.