Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 312. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\chelopro dfinal.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 3.1528 0.69794 -0.24384 C 1.94594 1.40906 -0.17643 C 0.74315 0.70962 -0.10583 C 0.74326 -0.70967 -0.10478 C 1.94615 -1.40903 -0.17435 C 3.15291 -0.69782 -0.24281 H -0.65735 2.0651 0.82917 H 4.09487 1.24257 -0.29637 H 1.95125 2.49747 -0.17726 C -0.60051 1.34886 -0.01671 H 1.95162 -2.49743 -0.17358 H 4.09506 -1.24239 -0.29454 H -0.81687 -1.97076 -0.90833 O -2.28105 0.00094 1.50721 S -1.74745 -0.00001 0.16291 C -0.60031 -1.34897 -0.01472 H -0.65704 -2.06397 0.83221 H -0.81717 1.96929 -0.91124 O -2.66721 -0.0009 -0.95368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 estimate D2E/DX2 ! ! R2 R(1,6) 1.3958 estimate D2E/DX2 ! ! R3 R(1,8) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4193 estimate D2E/DX2 ! ! R7 R(3,10) 1.4906 estimate D2E/DX2 ! ! R8 R(4,5) 1.3932 estimate D2E/DX2 ! ! R9 R(4,16) 1.4906 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0884 estimate D2E/DX2 ! ! R12 R(6,12) 1.0894 estimate D2E/DX2 ! ! R13 R(7,10) 1.1098 estimate D2E/DX2 ! ! R14 R(10,15) 1.7797 estimate D2E/DX2 ! ! R15 R(10,18) 1.11 estimate D2E/DX2 ! ! R16 R(13,16) 1.11 estimate D2E/DX2 ! ! R17 R(14,15) 1.4463 estimate D2E/DX2 ! ! R18 R(15,16) 1.7797 estimate D2E/DX2 ! ! R19 R(15,19) 1.4466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1098 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4709 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.5365 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9926 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3953 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.1876 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.417 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1337 estimate D2E/DX2 ! ! A8 A(2,3,10) 124.4693 estimate D2E/DX2 ! ! A9 A(4,3,10) 115.3951 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1338 estimate D2E/DX2 ! ! A11 A(3,4,16) 115.3951 estimate D2E/DX2 ! ! A12 A(5,4,16) 124.4692 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3952 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.417 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.1877 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4709 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.9926 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.5365 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.622 estimate D2E/DX2 ! ! A20 A(3,10,15) 105.1849 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.5595 estimate D2E/DX2 ! ! A22 A(7,10,15) 112.2846 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.0928 estimate D2E/DX2 ! ! A24 A(15,10,18) 112.2844 estimate D2E/DX2 ! ! A25 A(10,15,14) 109.3347 estimate D2E/DX2 ! ! A26 A(10,15,16) 98.5699 estimate D2E/DX2 ! ! A27 A(10,15,19) 109.4093 estimate D2E/DX2 ! ! A28 A(14,15,16) 109.3346 estimate D2E/DX2 ! ! A29 A(14,15,19) 118.8708 estimate D2E/DX2 ! ! A30 A(16,15,19) 109.4093 estimate D2E/DX2 ! ! A31 A(4,16,13) 111.5595 estimate D2E/DX2 ! ! A32 A(4,16,15) 105.1848 estimate D2E/DX2 ! ! A33 A(4,16,17) 111.622 estimate D2E/DX2 ! ! A34 A(13,16,15) 112.2843 estimate D2E/DX2 ! ! A35 A(13,16,17) 104.0929 estimate D2E/DX2 ! ! A36 A(15,16,17) 112.2846 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1121 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9834 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8336 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0376 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9455 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9455 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1117 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.3624 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9826 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.5086 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0001 estimate D2E/DX2 ! ! D14 D(2,3,4,16) 179.52 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.5201 estimate D2E/DX2 ! ! D16 D(10,3,4,16) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -54.0722 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -176.0943 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 61.9193 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 125.4243 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 3.4022 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -118.5842 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1119 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 179.9827 estimate D2E/DX2 ! ! D25 D(16,4,5,6) -179.3623 estimate D2E/DX2 ! ! D26 D(16,4,5,11) 0.5085 estimate D2E/DX2 ! ! D27 D(3,4,16,13) 118.5841 estimate D2E/DX2 ! ! D28 D(3,4,16,15) -3.4022 estimate D2E/DX2 ! ! D29 D(3,4,16,17) -125.4243 estimate D2E/DX2 ! ! D30 D(5,4,16,13) -61.9193 estimate D2E/DX2 ! ! D31 D(5,4,16,15) 176.0944 estimate D2E/DX2 ! ! D32 D(5,4,16,17) 54.0723 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1122 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.8335 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9834 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -0.0376 estimate D2E/DX2 ! ! D37 D(3,10,15,14) 109.3469 estimate D2E/DX2 ! ! D38 D(3,10,15,16) -4.7142 estimate D2E/DX2 ! ! D39 D(3,10,15,19) -118.8822 estimate D2E/DX2 ! ! D40 D(7,10,15,14) -12.2445 estimate D2E/DX2 ! ! D41 D(7,10,15,16) -126.3057 estimate D2E/DX2 ! ! D42 D(7,10,15,19) 119.5264 estimate D2E/DX2 ! ! D43 D(18,10,15,14) -129.1381 estimate D2E/DX2 ! ! D44 D(18,10,15,16) 116.8007 estimate D2E/DX2 ! ! D45 D(18,10,15,19) 2.6328 estimate D2E/DX2 ! ! D46 D(10,15,16,4) 4.7142 estimate D2E/DX2 ! ! D47 D(10,15,16,13) -116.8007 estimate D2E/DX2 ! ! D48 D(10,15,16,17) 126.3057 estimate D2E/DX2 ! ! D49 D(14,15,16,4) -109.347 estimate D2E/DX2 ! ! D50 D(14,15,16,13) 129.1381 estimate D2E/DX2 ! ! D51 D(14,15,16,17) 12.2445 estimate D2E/DX2 ! ! D52 D(19,15,16,4) 118.8822 estimate D2E/DX2 ! ! D53 D(19,15,16,13) -2.6328 estimate D2E/DX2 ! ! D54 D(19,15,16,17) -119.5263 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152801 0.697938 -0.243837 2 6 0 1.945941 1.409058 -0.176431 3 6 0 0.743148 0.709623 -0.105829 4 6 0 0.743255 -0.709666 -0.104782 5 6 0 1.946153 -1.409025 -0.174354 6 6 0 3.152906 -0.697823 -0.242808 7 1 0 -0.657350 2.065101 0.829165 8 1 0 4.094872 1.242569 -0.296370 9 1 0 1.951247 2.497468 -0.177263 10 6 0 -0.600510 1.348855 -0.016713 11 1 0 1.951622 -2.497433 -0.173581 12 1 0 4.095058 -1.242389 -0.294538 13 1 0 -0.816872 -1.970755 -0.908332 14 8 0 -2.281053 0.000940 1.507205 15 16 0 -1.747447 -0.000011 0.162914 16 6 0 -0.600307 -1.348969 -0.014723 17 1 0 -0.657040 -2.063974 0.832210 18 1 0 -0.817168 1.969290 -0.911238 19 8 0 -2.667211 -0.000904 -0.953681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402407 0.000000 3 C 2.413630 1.393164 0.000000 4 C 2.794029 2.437330 1.419289 0.000000 5 C 2.429016 2.818084 2.437332 1.393164 0.000000 6 C 1.395761 2.429016 2.794030 2.413630 1.402408 7 H 4.187806 2.866834 2.161696 3.245502 4.455876 8 H 1.089440 2.158705 3.399175 3.883460 3.415089 9 H 2.164826 1.088423 2.158934 3.427857 3.906497 10 C 3.816100 2.552165 1.490629 2.459872 3.757159 11 H 3.414405 3.906496 3.427858 2.158934 1.088422 12 H 2.157612 3.415088 3.883460 3.399174 2.158704 13 H 4.829263 4.426280 3.203451 2.161026 2.913515 14 O 5.751411 4.762867 3.499986 3.499986 4.762868 15 S 4.966388 3.967587 2.603626 2.603626 3.967588 16 C 4.281138 3.757159 2.459872 1.490630 2.552165 17 H 4.827103 4.455875 3.245502 2.161696 2.866835 18 H 4.221660 2.913515 2.161025 3.203451 4.426280 19 O 5.904642 4.886029 3.585282 3.585283 4.886029 6 7 8 9 10 6 C 0.000000 7 H 4.827103 0.000000 8 H 2.157612 4.952474 0.000000 9 H 3.414406 2.829243 2.486782 0.000000 10 C 4.281138 1.109842 4.704903 2.802954 0.000000 11 H 2.164826 5.350603 4.312333 4.994902 4.618649 12 H 1.089440 5.898100 2.484959 4.312332 5.370297 13 H 4.221660 4.396871 5.901286 5.306784 3.444068 14 O 5.751411 2.712362 6.741435 5.194463 2.638830 15 S 4.966388 2.428351 5.990629 4.475875 1.779654 16 C 3.816100 3.517282 5.370298 4.618650 2.697825 17 H 4.187806 4.129076 5.898100 5.350603 3.517281 18 H 4.829263 1.750350 5.003431 2.912355 1.109980 19 O 5.904642 3.389168 6.906812 5.307998 2.640267 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 2.912354 5.003430 0.000000 14 O 5.194463 6.741434 3.444739 0.000000 15 S 4.475875 5.990629 2.428450 1.446325 0.000000 16 C 2.802953 4.704903 1.109980 2.638830 1.779655 17 H 2.829244 4.952474 1.750349 2.712362 2.428351 18 H 5.306783 5.901285 3.940046 3.444739 2.428450 19 O 5.307997 6.906811 2.702984 2.491000 1.446634 16 17 18 19 16 C 0.000000 17 H 1.109841 0.000000 18 H 3.444069 4.396871 0.000000 19 O 2.640268 3.389167 2.702984 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 -3.110683 -0.697881 0.024271 2 6 0 -1.902436 -1.409042 -0.009431 3 6 0 -0.697955 -0.709645 -0.040651 4 6 0 -0.697955 0.709644 -0.040650 5 6 0 -1.902436 1.409042 -0.009431 6 6 0 -3.110683 0.697881 0.024271 7 1 0 0.776129 -2.064539 0.774377 8 1 0 -4.053844 -1.242480 0.051477 9 1 0 -1.907807 -2.497451 -0.009007 10 6 0 0.648432 -1.348912 -0.064266 11 1 0 -1.907807 2.497451 -0.009008 12 1 0 -4.053843 1.242479 0.051476 13 1 0 0.789161 1.970023 -0.973370 14 8 0 2.451085 0.000000 1.312072 15 16 0 1.806423 0.000000 0.017365 16 6 0 0.648432 1.348913 -0.064265 17 1 0 0.776129 2.064538 0.774377 18 1 0 0.789161 -1.970023 -0.973371 19 8 0 2.629122 0.000001 -1.172558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268125 0.6763968 0.6005397 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 340.9833273894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101546427088 A.U. after 20 cycles NFock= 19 Conv=0.22D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59365 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52422 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43303 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169533 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957100 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.773119 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.796861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842482 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848856 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772909 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.922963 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555890 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.796860 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.773120 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772909 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.925005 Mulliken charges: 1 1 C -0.137210 2 C -0.169533 3 C 0.042900 4 C 0.042900 5 C -0.169533 6 C -0.137210 7 H 0.226881 8 H 0.151144 9 H 0.157518 10 C -0.796861 11 H 0.157518 12 H 0.151144 13 H 0.227091 14 O -0.922963 15 S 2.444110 16 C -0.796860 17 H 0.226880 18 H 0.227091 19 O -0.925005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012016 3 C 0.042900 4 C 0.042900 5 C -0.012015 6 C 0.013934 10 C -0.342889 14 O -0.922963 15 S 2.444110 16 C -0.342890 19 O -0.925005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5607 Y= 0.0000 Z= -0.3704 Tot= 5.5730 N-N= 3.409833273894D+02 E-N=-6.098094652646D+02 KE=-3.445682699268D+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 -0.000016240 0.000009255 -0.000127260 2 6 0.000005205 -0.000017906 -0.000021655 3 6 0.000020806 0.000012064 0.000078513 4 6 0.000020813 -0.000012789 0.000078292 5 6 0.000004796 0.000019181 -0.000021453 6 6 -0.000016660 -0.000009491 -0.000127322 7 1 0.000003237 -0.000027528 0.000000521 8 1 -0.000012325 -0.000003454 -0.000017371 9 1 0.000000405 -0.000002052 -0.000001839 10 6 0.000006652 0.000010645 0.000166143 11 1 0.000000421 0.000001516 -0.000001865 12 1 -0.000011909 0.000003239 -0.000017406 13 1 0.000006130 0.000006382 0.000042579 14 8 -0.000228988 -0.000000094 -0.000164618 15 16 -0.000051335 -0.000000279 0.000025709 16 6 0.000006740 -0.000009599 0.000165800 17 1 0.000003270 0.000027229 0.000000815 18 1 0.000006071 -0.000006292 0.000042556 19 8 0.000252912 -0.000000026 -0.000100141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252912 RMS 0.000068404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240949 RMS 0.000078460 Search for a local minimum. Step number 1 out of a maximum of 114 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 --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08607 0.09184 0.09351 Eigenvalues --- 0.10596 0.13483 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24647 0.27371 0.27455 0.32131 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34877 0.34995 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97599 RFO step: Lambda=-4.16633902D-05 EMin= 7.03059067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01022480 RMS(Int)= 0.00005585 Iteration 2 RMS(Cart)= 0.00007190 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R2 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63759 R3 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R6 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R7 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81687 R8 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R9 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81687 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R12 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R13 2.09730 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R15 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R16 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R17 2.73316 -0.00007 0.00000 -0.00007 -0.00007 2.73309 R18 3.36306 -0.00002 0.00000 -0.00004 -0.00004 3.36302 R19 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 R20 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 A1 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A2 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A3 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A4 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A5 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A6 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A7 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A8 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A9 2.01402 -0.00001 0.00000 0.00012 0.00011 2.01413 A10 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A11 2.01402 -0.00001 0.00000 0.00012 0.00011 2.01413 A12 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A13 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A14 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A15 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A16 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A17 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A18 2.08630 0.00000 0.00000 -0.00001 -0.00001 2.08629 A19 1.94817 0.00010 0.00000 0.00187 0.00187 1.95004 A20 1.83582 0.00003 0.00000 0.00050 0.00047 1.83629 A21 1.94708 -0.00012 0.00000 -0.00208 -0.00207 1.94501 A22 1.95974 0.00005 0.00000 0.00162 0.00162 1.96136 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95973 -0.00007 0.00000 -0.00186 -0.00185 1.95788 A25 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A26 1.72037 -0.00002 0.00000 0.00030 0.00027 1.72063 A27 1.90955 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A28 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A29 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 A30 1.90955 -0.00006 0.00000 -0.00107 -0.00106 1.90849 A31 1.94708 -0.00012 0.00000 -0.00208 -0.00207 1.94501 A32 1.83582 0.00003 0.00000 0.00050 0.00047 1.83629 A33 1.94817 0.00010 0.00000 0.00186 0.00187 1.95004 A34 1.95973 -0.00007 0.00000 -0.00186 -0.00185 1.95788 A35 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A36 1.95974 0.00005 0.00000 0.00162 0.00162 1.96136 D1 0.00196 -0.00007 0.00000 -0.00294 -0.00294 -0.00098 D2 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14044 D3 -3.13869 -0.00006 0.00000 -0.00297 -0.00297 3.14153 D4 0.00066 0.00003 0.00000 0.00142 0.00142 0.00208 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D7 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00195 0.00006 0.00000 0.00293 0.00293 0.00098 D10 3.13046 0.00018 0.00000 0.00842 0.00842 3.13888 D11 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14043 D12 -0.00888 0.00008 0.00000 0.00402 0.00402 -0.00485 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13322 0.00010 0.00000 0.00501 0.00501 3.13822 D15 -3.13322 -0.00010 0.00000 -0.00501 -0.00501 -3.13822 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.94374 -0.00007 0.00000 -0.01165 -0.01165 -0.95539 D18 -3.07343 -0.00021 0.00000 -0.01500 -0.01500 -3.08842 D19 1.08070 -0.00007 0.00000 -0.01188 -0.01188 1.06881 D20 2.18907 0.00004 0.00000 -0.00640 -0.00640 2.18267 D21 0.05938 -0.00010 0.00000 -0.00974 -0.00974 0.04963 D22 -2.06968 0.00003 0.00000 -0.00663 -0.00663 -2.07631 D23 0.00195 -0.00006 0.00000 -0.00293 -0.00293 -0.00098 D24 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14043 D25 -3.13046 -0.00018 0.00000 -0.00842 -0.00842 -3.13888 D26 0.00888 -0.00008 0.00000 -0.00402 -0.00402 0.00486 D27 2.06968 -0.00003 0.00000 0.00663 0.00663 2.07631 D28 -0.05938 0.00010 0.00000 0.00974 0.00975 -0.04963 D29 -2.18907 -0.00004 0.00000 0.00640 0.00640 -2.18267 D30 -1.08070 0.00007 0.00000 0.01188 0.01188 -1.06881 D31 3.07343 0.00021 0.00000 0.01500 0.01500 3.08842 D32 0.94374 0.00007 0.00000 0.01165 0.01165 0.95539 D33 -0.00196 0.00007 0.00000 0.00294 0.00294 0.00099 D34 3.13869 0.00006 0.00000 0.00297 0.00297 -3.14153 D35 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14044 D36 -0.00066 -0.00003 0.00000 -0.00142 -0.00142 -0.00208 D37 1.90846 0.00024 0.00000 0.01508 0.01508 1.92355 D38 -0.08228 0.00014 0.00000 0.01351 0.01351 -0.06877 D39 -2.07489 0.00024 0.00000 0.01490 0.01490 -2.05998 D40 -0.21371 0.00007 0.00000 0.01156 0.01156 -0.20215 D41 -2.20445 -0.00003 0.00000 0.00998 0.00998 -2.19447 D42 2.08613 0.00007 0.00000 0.01137 0.01138 2.09751 D43 -2.25388 0.00007 0.00000 0.01181 0.01181 -2.24208 D44 2.03856 -0.00003 0.00000 0.01024 0.01023 2.04879 D45 0.04595 0.00007 0.00000 0.01163 0.01163 0.05758 D46 0.08228 -0.00014 0.00000 -0.01351 -0.01351 0.06877 D47 -2.03856 0.00003 0.00000 -0.01024 -0.01023 -2.04879 D48 2.20445 0.00003 0.00000 -0.00998 -0.00998 2.19447 D49 -1.90846 -0.00024 0.00000 -0.01508 -0.01508 -1.92355 D50 2.25388 -0.00007 0.00000 -0.01181 -0.01181 2.24208 D51 0.21371 -0.00007 0.00000 -0.01156 -0.01156 0.20215 D52 2.07489 -0.00024 0.00000 -0.01490 -0.01490 2.05998 D53 -0.04595 -0.00007 0.00000 -0.01163 -0.01163 -0.05758 D54 -2.08613 -0.00007 0.00000 -0.01137 -0.01138 -2.09751 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.043774 0.001800 NO RMS Displacement 0.010224 0.001200 NO Predicted change in Energy=-2.093691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152582 0.697927 -0.250760 2 6 0 1.946322 1.409028 -0.173715 3 6 0 0.743898 0.709626 -0.097068 4 6 0 0.744005 -0.709657 -0.096021 5 6 0 1.946534 -1.408991 -0.171637 6 6 0 3.152687 -0.697823 -0.249731 7 1 0 -0.660458 2.060800 0.841381 8 1 0 4.094178 1.242564 -0.310839 9 1 0 1.951549 2.497434 -0.175948 10 6 0 -0.599687 1.349000 -0.007932 11 1 0 1.951923 -2.497397 -0.172266 12 1 0 4.094364 -1.242406 -0.309007 13 1 0 -0.811149 -1.975735 -0.897258 14 8 0 -2.304217 0.000926 1.490530 15 16 0 -1.748890 -0.000017 0.155106 16 6 0 -0.599484 -1.349101 -0.005942 17 1 0 -0.660148 -2.059656 0.844420 18 1 0 -0.811446 1.974287 -0.900171 19 8 0 -2.650517 -0.000919 -0.976128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402377 0.000000 3 C 2.413610 1.393148 0.000000 4 C 2.794008 2.437300 1.419283 0.000000 5 C 2.428974 2.818020 2.437300 1.393148 0.000000 6 C 1.395750 2.428974 2.794008 2.413610 1.402378 7 H 4.193980 2.872374 2.163001 3.244483 4.456688 8 H 1.089423 2.158656 3.399132 3.883423 3.415040 9 H 2.164787 1.088420 2.158911 3.427824 3.906430 10 C 3.816069 2.552107 1.490626 2.459947 3.757201 11 H 3.414358 3.906430 3.427824 2.158911 1.088420 12 H 2.157601 3.415039 3.883423 3.399131 2.158656 13 H 4.824685 4.425357 3.204628 2.159499 2.907325 14 O 5.770144 4.776982 3.509093 3.509093 4.776982 15 S 4.967523 3.968391 2.604070 2.604070 3.968391 16 C 4.281151 3.757201 2.459947 1.490626 2.552107 17 H 4.831210 4.456687 3.244483 2.163001 2.872373 18 H 4.214777 2.907326 2.159499 3.204628 4.425357 19 O 5.889864 4.874705 3.577663 3.577663 4.874704 6 7 8 9 10 6 C 0.000000 7 H 4.831211 0.000000 8 H 2.157601 4.960210 0.000000 9 H 3.414358 2.836933 2.486715 0.000000 10 C 4.281152 1.109813 4.704833 2.802844 0.000000 11 H 2.164787 5.350624 4.312281 4.994832 4.618711 12 H 1.089423 5.902788 2.484971 4.312281 5.370303 13 H 4.214777 4.397634 5.896063 5.306790 3.448112 14 O 5.770144 2.714115 6.762105 5.207806 2.639719 15 S 4.967523 2.429532 5.991874 4.476618 1.779634 16 C 3.816069 3.514129 5.370303 4.618712 2.698102 17 H 4.193979 4.120458 5.902787 5.350624 3.514129 18 H 4.824686 1.750224 4.994785 2.903846 1.109917 19 O 5.889864 3.393281 6.890556 5.297269 2.639240 11 12 13 14 15 11 H 0.000000 12 H 2.486715 0.000000 13 H 2.903844 4.994784 0.000000 14 O 5.207806 6.762104 3.440635 0.000000 15 S 4.476617 5.991874 2.426992 1.446287 0.000000 16 C 2.802842 4.704832 1.109916 2.639719 1.779634 17 H 2.836932 4.960209 1.750224 2.714115 2.429532 18 H 5.306790 5.896064 3.950023 3.440635 2.426992 19 O 5.297268 6.890556 2.699887 2.490849 1.446589 16 17 18 19 16 C 0.000000 17 H 1.109813 0.000000 18 H 3.448113 4.397634 0.000000 19 O 2.639240 3.393281 2.699887 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 -3.111377 -0.697875 0.017793 2 6 0 -1.902900 -1.409010 -0.005272 3 6 0 -0.698258 -0.709642 -0.029460 4 6 0 -0.698258 0.709642 -0.029460 5 6 0 -1.902899 1.409010 -0.005272 6 6 0 -3.111377 0.697875 0.017793 7 1 0 0.779296 -2.060229 0.789883 8 1 0 -4.054714 -1.242485 0.036673 9 1 0 -1.908308 -2.497416 -0.006257 10 6 0 0.648076 -1.349051 -0.051956 11 1 0 -1.908307 2.497416 -0.006257 12 1 0 -4.054714 1.242486 0.036673 13 1 0 0.784851 1.975012 -0.958256 14 8 0 2.471397 0.000000 1.298481 15 16 0 1.806879 0.000000 0.013895 16 6 0 0.648076 1.349051 -0.051956 17 1 0 0.779296 2.060229 0.789883 18 1 0 0.784852 -1.975012 -0.958257 19 8 0 2.611251 0.000000 -1.188438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272495 0.6761543 0.6003095 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 340.9718121659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\cheloprodfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000995 0.000000 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101579401997 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9971 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 0.000011538 0.000008303 0.000040415 2 6 -0.000018832 0.000007479 -0.000281443 3 6 -0.000014201 -0.000006853 0.000131239 4 6 -0.000014296 0.000006962 0.000131266 5 6 -0.000018714 -0.000007567 -0.000281460 6 6 0.000011449 -0.000008295 0.000040448 7 1 0.000058750 -0.000171378 0.000008252 8 1 -0.000001289 -0.000000327 -0.000010757 9 1 0.000005014 0.000003079 0.000094580 10 6 0.000012046 -0.000029685 0.000072588 11 1 0.000005049 -0.000003141 0.000094592 12 1 -0.000001197 0.000000282 -0.000010766 13 1 -0.000059130 -0.000172291 -0.000015596 14 8 -0.000125035 -0.000000113 -0.000142681 15 16 0.000012321 0.000000053 0.000199868 16 6 0.000011880 0.000030073 0.000072433 17 1 0.000058720 0.000171291 0.000008107 18 1 -0.000059146 0.000172222 -0.000015838 19 8 0.000125074 -0.000000095 -0.000135246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281460 RMS 0.000090927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121072 RMS 0.000045695 Search for a local minimum. Step number 2 out of a maximum of 114 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= -3.30D-05 DEPred=-2.09D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 5.0454D-01 1.9975D-01 Trust test= 1.57D+00 RLast= 6.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24047 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32990 0.33102 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38722 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46663 0.97507 Eigenvalues --- 0.97597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.40101109D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39864 -1.39864 Iteration 1 RMS(Cart)= 0.02374549 RMS(Int)= 0.00029977 Iteration 2 RMS(Cart)= 0.00037102 RMS(Int)= 0.00005766 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R2 2.63759 0.00001 -0.00003 0.00006 0.00005 2.63763 R3 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.05682 0.00000 -0.00001 0.00002 0.00001 2.05683 R6 2.68206 -0.00001 -0.00002 -0.00006 -0.00006 2.68199 R7 2.81687 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R8 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R9 2.81687 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R12 2.05871 0.00000 -0.00004 0.00001 -0.00003 2.05868 R13 2.09724 -0.00011 -0.00008 -0.00076 -0.00083 2.09641 R14 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09744 0.00012 -0.00017 0.00095 0.00079 2.09823 R16 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R17 2.73309 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R18 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R19 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 R20 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 A1 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A2 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A3 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A4 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A5 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A6 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A7 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A8 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A9 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A10 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A11 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A12 2.17234 0.00000 -0.00008 -0.00019 -0.00017 2.17216 A13 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A14 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A15 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A16 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A17 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A18 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08630 A19 1.95004 0.00001 0.00262 -0.00099 0.00170 1.95174 A20 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A21 1.94501 -0.00002 -0.00289 0.00074 -0.00208 1.94293 A22 1.96136 -0.00001 0.00227 -0.00072 0.00161 1.96297 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81658 A24 1.95788 0.00000 -0.00259 0.00050 -0.00203 1.95586 A25 1.90927 0.00003 0.00142 0.00037 0.00187 1.91113 A26 1.72063 0.00000 0.00037 0.00045 0.00050 1.72114 A27 1.90849 -0.00003 -0.00148 -0.00059 -0.00200 1.90650 A28 1.90927 0.00003 0.00142 0.00037 0.00187 1.91113 A29 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 A30 1.90849 -0.00003 -0.00148 -0.00059 -0.00200 1.90650 A31 1.94501 -0.00002 -0.00290 0.00074 -0.00208 1.94293 A32 1.83629 0.00001 0.00066 0.00042 0.00084 1.83713 A33 1.95004 0.00001 0.00262 -0.00099 0.00170 1.95174 A34 1.95788 0.00000 -0.00259 0.00050 -0.00203 1.95586 A35 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A36 1.96136 -0.00001 0.00227 -0.00072 0.00162 1.96297 D1 -0.00098 0.00002 -0.00411 0.00357 -0.00054 -0.00153 D2 -3.14044 -0.00004 0.00202 -0.00498 -0.00296 3.13979 D3 3.14153 0.00002 -0.00415 0.00357 -0.00058 3.14095 D4 0.00208 -0.00004 0.00199 -0.00498 -0.00299 -0.00091 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14066 0.00000 -0.00003 0.00000 -0.00004 -3.14070 D7 3.14066 0.00000 0.00003 0.00000 0.00004 3.14070 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00098 -0.00002 0.00410 -0.00356 0.00054 0.00152 D10 3.13888 0.00001 0.01178 -0.00439 0.00738 -3.13692 D11 3.14043 0.00004 -0.00205 0.00501 0.00296 -3.13980 D12 -0.00485 0.00006 0.00562 0.00418 0.00980 0.00495 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13822 0.00002 0.00700 -0.00076 0.00624 -3.13872 D15 -3.13822 -0.00002 -0.00700 0.00076 -0.00624 3.13872 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.95539 -0.00007 -0.01630 -0.01288 -0.02920 -0.98460 D18 -3.08842 -0.00007 -0.02098 -0.01171 -0.03269 -3.12112 D19 1.06881 -0.00007 -0.01662 -0.01300 -0.02959 1.03922 D20 2.18267 -0.00004 -0.00895 -0.01368 -0.02265 2.16001 D21 0.04963 -0.00004 -0.01363 -0.01251 -0.02614 0.02349 D22 -2.07631 -0.00004 -0.00927 -0.01379 -0.02304 -2.09935 D23 -0.00098 0.00002 -0.00410 0.00356 -0.00054 -0.00152 D24 -3.14043 -0.00004 0.00205 -0.00501 -0.00296 3.13980 D25 -3.13888 -0.00001 -0.01178 0.00439 -0.00738 3.13692 D26 0.00486 -0.00006 -0.00562 -0.00418 -0.00980 -0.00495 D27 2.07631 0.00004 0.00927 0.01379 0.02304 2.09935 D28 -0.04963 0.00004 0.01363 0.01251 0.02614 -0.02349 D29 -2.18267 0.00004 0.00895 0.01368 0.02265 -2.16001 D30 -1.06881 0.00007 0.01662 0.01300 0.02959 -1.03923 D31 3.08842 0.00007 0.02098 0.01171 0.03269 3.12111 D32 0.95539 0.00007 0.01630 0.01288 0.02920 0.98459 D33 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D34 -3.14153 -0.00002 0.00415 -0.00357 0.00058 -3.14095 D35 3.14044 0.00004 -0.00202 0.00498 0.00296 -3.13979 D36 -0.00208 0.00004 -0.00199 0.00498 0.00299 0.00091 D37 1.92355 0.00009 0.02109 0.01806 0.03913 1.96268 D38 -0.06877 0.00006 0.01889 0.01733 0.03622 -0.03255 D39 -2.05998 0.00010 0.02084 0.01797 0.03885 -2.02114 D40 -0.20215 0.00008 0.01616 0.01941 0.03557 -0.16659 D41 -2.19447 0.00005 0.01396 0.01868 0.03266 -2.16181 D42 2.09751 0.00009 0.01591 0.01932 0.03528 2.13279 D43 -2.24208 0.00008 0.01652 0.01952 0.03599 -2.20609 D44 2.04879 0.00005 0.01431 0.01878 0.03308 2.08187 D45 0.05758 0.00009 0.01627 0.01943 0.03570 0.09328 D46 0.06877 -0.00006 -0.01889 -0.01733 -0.03622 0.03255 D47 -2.04879 -0.00005 -0.01431 -0.01878 -0.03308 -2.08187 D48 2.19447 -0.00005 -0.01396 -0.01868 -0.03266 2.16181 D49 -1.92355 -0.00009 -0.02109 -0.01806 -0.03913 -1.96268 D50 2.24208 -0.00008 -0.01652 -0.01952 -0.03599 2.20609 D51 0.20215 -0.00008 -0.01616 -0.01941 -0.03557 0.16659 D52 2.05998 -0.00010 -0.02084 -0.01797 -0.03885 2.02114 D53 -0.05758 -0.00009 -0.01627 -0.01943 -0.03570 -0.09328 D54 -2.09751 -0.00009 -0.01591 -0.01932 -0.03528 -2.13279 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.097678 0.001800 NO RMS Displacement 0.023742 0.001200 NO Predicted change in Energy=-3.500241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151798 0.697929 -0.265753 2 6 0 1.946515 1.409000 -0.174447 3 6 0 0.745008 0.709619 -0.084239 4 6 0 0.745114 -0.709631 -0.083193 5 6 0 1.946727 -1.408962 -0.172369 6 6 0 3.151902 -0.697846 -0.264724 7 1 0 -0.663335 2.043776 0.874218 8 1 0 4.092587 1.242579 -0.336995 9 1 0 1.951908 2.497414 -0.173968 10 6 0 -0.597919 1.349223 0.011649 11 1 0 1.952284 -2.497375 -0.170284 12 1 0 4.092774 -1.242460 -0.335163 13 1 0 -0.802060 -1.994340 -0.866702 14 8 0 -2.355784 0.000892 1.449711 15 16 0 -1.751516 -0.000032 0.135862 16 6 0 -0.597716 -1.349294 0.013638 17 1 0 -0.663027 -2.042585 0.877231 18 1 0 -0.802359 1.992939 -0.869642 19 8 0 -2.610855 -0.000954 -1.027817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402378 0.000000 3 C 2.413653 1.393158 0.000000 4 C 2.794043 2.437270 1.419250 0.000000 5 C 2.428972 2.817963 2.437269 1.393158 0.000000 6 C 1.395775 2.428973 2.794043 2.413653 1.402378 7 H 4.203103 2.883393 2.163803 3.237532 4.452995 8 H 1.089405 2.158644 3.399149 3.883441 3.415039 9 H 2.164788 1.088428 2.158905 3.427788 3.906380 10 C 3.815955 2.551931 1.490550 2.460002 3.757216 11 H 3.414369 3.906381 3.427788 2.158905 1.088429 12 H 2.157629 3.415040 3.883441 3.399150 2.158644 13 H 4.821041 4.429063 3.212018 2.158266 2.894926 14 O 5.810519 4.809411 3.531318 3.531318 4.809410 15 S 4.968997 3.969521 2.604742 2.604742 3.969520 16 C 4.281125 3.757216 2.460002 1.490550 2.551931 17 H 4.834223 4.452996 3.237532 2.163803 2.883393 18 H 4.204413 2.894925 2.158266 3.212018 4.429063 19 O 5.854685 4.846218 3.557677 3.557677 4.846218 6 7 8 9 10 6 C 0.000000 7 H 4.834223 0.000000 8 H 2.157628 4.972700 0.000000 9 H 3.414368 2.853765 2.486704 0.000000 10 C 4.281125 1.109373 4.704654 2.802573 0.000000 11 H 2.164788 5.343641 4.312302 4.994791 4.618760 12 H 1.089406 5.906143 2.485039 4.312302 5.370261 13 H 4.204414 4.399594 5.892012 5.314139 3.463031 14 O 5.810519 2.714581 6.805556 5.236904 2.641232 15 S 4.968996 2.430321 5.993431 4.477564 1.779523 16 C 3.815955 3.501118 5.370260 4.618760 2.698517 17 H 4.203103 4.086362 5.906142 5.343641 3.501118 18 H 4.821041 1.750131 4.980688 2.885212 1.110333 19 O 5.854685 3.404628 6.852717 5.271594 2.637305 11 12 13 14 15 11 H 0.000000 12 H 2.486704 0.000000 13 H 2.885213 4.980689 0.000000 14 O 5.236904 6.805556 3.429399 0.000000 15 S 4.477564 5.993431 2.425668 1.446146 0.000000 16 C 2.802574 4.704655 1.110333 2.641232 1.779522 17 H 2.853765 4.972700 1.750132 2.714582 2.430321 18 H 5.314140 5.892012 3.987280 3.429399 2.425669 19 O 5.271595 6.852718 2.696532 2.490624 1.446586 16 17 18 19 16 C 0.000000 17 H 1.109374 0.000000 18 H 3.463031 4.399594 0.000000 19 O 2.637304 3.404628 2.696532 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 -3.112262 -0.697887 0.006168 2 6 0 -1.903558 -1.408982 -0.000497 3 6 0 -0.698685 -0.709625 -0.008994 4 6 0 -0.698685 0.709625 -0.008995 5 6 0 -1.903558 1.408981 -0.000497 6 6 0 -3.112262 0.697888 0.006168 7 1 0 0.783042 -2.043181 0.832527 8 1 0 -4.055736 -1.242519 0.012213 9 1 0 -1.908910 -2.497395 0.001227 10 6 0 0.647580 -1.349259 -0.022359 11 1 0 -1.908910 2.497396 0.001227 12 1 0 -4.055737 1.242520 0.012213 13 1 0 0.779533 1.993640 -0.916900 14 8 0 2.516781 0.000000 1.266709 15 16 0 1.807482 0.000000 0.006457 16 6 0 0.647580 1.349258 -0.022360 17 1 0 0.783042 2.043181 0.832527 18 1 0 0.779533 -1.993640 -0.916899 19 8 0 2.569159 0.000000 -1.223364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277488 0.6758372 0.6000039 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 340.9569395478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\cheloprodfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002238 0.000000 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101622983158 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9971 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 -0.000004724 -0.000007578 0.000080659 2 6 0.000022803 0.000011486 0.000030955 3 6 -0.000018852 -0.000041457 0.000035026 4 6 -0.000018840 0.000041976 0.000035164 5 6 0.000023032 -0.000012382 0.000030798 6 6 -0.000004417 0.000007705 0.000080687 7 1 0.000102538 -0.000166984 0.000151820 8 1 0.000004827 0.000000757 -0.000017971 9 1 -0.000002924 0.000000010 -0.000040173 10 6 -0.000024747 -0.000006452 -0.000296815 11 1 -0.000002953 0.000000376 -0.000040153 12 1 0.000004465 -0.000000609 -0.000017935 13 1 -0.000090891 -0.000213894 0.000083742 14 8 0.000066689 -0.000000001 0.000030156 15 16 0.000062160 0.000000213 -0.000000216 16 6 -0.000024759 0.000005509 -0.000296534 17 1 0.000102505 0.000167447 0.000151282 18 1 -0.000090902 0.000213968 0.000083438 19 8 -0.000105011 -0.000000089 -0.000083928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296815 RMS 0.000091435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164457 RMS 0.000064398 Search for a local minimum. Step number 3 out of a maximum of 114 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= -4.36D-05 DEPred=-3.50D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D-01 5.4262D-01 Trust test= 1.25D+00 RLast= 1.81D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24059 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32994 0.33102 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45686 0.46113 0.46665 0.97562 Eigenvalues --- 0.97593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.04940799D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47573 -0.79905 0.32332 Iteration 1 RMS(Cart)= 0.01263645 RMS(Int)= 0.00008369 Iteration 2 RMS(Cart)= 0.00010119 RMS(Int)= 0.00002539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R2 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R3 2.05868 0.00001 -0.00001 0.00000 0.00000 2.05867 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R6 2.68199 -0.00001 -0.00003 0.00000 -0.00003 2.68197 R7 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R8 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R9 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R10 2.65011 0.00000 0.00002 -0.00007 -0.00005 2.65006 R11 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R12 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R13 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09823 0.00007 0.00041 -0.00003 0.00038 2.09861 R16 2.09823 0.00007 0.00041 -0.00003 0.00038 2.09861 R17 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73273 R18 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R19 2.73365 0.00013 0.00003 0.00011 0.00013 2.73378 R20 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09627 A1 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A2 2.08629 0.00000 0.00001 0.00001 0.00001 2.08630 A3 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A4 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A6 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A7 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A8 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A9 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A10 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A11 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A12 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A13 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A14 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A15 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A16 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A17 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A18 2.08630 0.00000 0.00001 0.00000 0.00001 2.08630 A19 1.95174 -0.00012 0.00020 -0.00180 -0.00156 1.95018 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.94293 0.00014 -0.00032 0.00182 0.00153 1.94446 A22 1.96297 -0.00005 0.00024 -0.00117 -0.00090 1.96208 A23 1.81658 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.95586 0.00007 -0.00037 0.00118 0.00084 1.95669 A25 1.91113 -0.00009 0.00056 -0.00104 -0.00045 1.91068 A26 1.72114 0.00003 0.00015 0.00025 0.00027 1.72141 A27 1.90650 0.00006 -0.00061 0.00089 0.00032 1.90682 A28 1.91113 -0.00009 0.00056 -0.00104 -0.00045 1.91068 A29 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07448 A30 1.90650 0.00006 -0.00061 0.00089 0.00032 1.90682 A31 1.94293 0.00014 -0.00032 0.00182 0.00153 1.94446 A32 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A33 1.95174 -0.00012 0.00020 -0.00180 -0.00156 1.95018 A34 1.95586 0.00007 -0.00037 0.00118 0.00084 1.95669 A35 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A36 1.96297 -0.00005 0.00024 -0.00117 -0.00090 1.96208 D1 -0.00153 0.00001 0.00069 -0.00206 -0.00136 -0.00289 D2 3.13979 0.00000 -0.00187 0.00233 0.00046 3.14025 D3 3.14095 0.00000 0.00068 -0.00302 -0.00233 3.13862 D4 -0.00091 -0.00001 -0.00188 0.00138 -0.00051 -0.00142 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14070 -0.00002 -0.00001 -0.00096 -0.00097 3.14151 D7 3.14070 0.00002 0.00001 0.00096 0.00097 -3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00152 -0.00001 -0.00069 0.00205 0.00136 0.00288 D10 -3.13692 -0.00009 0.00079 -0.00014 0.00065 -3.13627 D11 -3.13980 0.00000 0.00188 -0.00235 -0.00047 -3.14026 D12 0.00495 -0.00008 0.00336 -0.00454 -0.00118 0.00377 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13872 -0.00007 0.00135 -0.00200 -0.00065 -3.13936 D15 3.13872 0.00007 -0.00135 0.00200 0.00065 3.13936 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.98460 -0.00006 -0.01012 -0.00579 -0.01592 -1.00052 D18 -3.12112 0.00009 -0.01070 -0.00328 -0.01398 -3.13510 D19 1.03922 -0.00005 -0.01024 -0.00568 -0.01591 1.02332 D20 2.16001 -0.00013 -0.00871 -0.00788 -0.01660 2.14341 D21 0.02349 0.00002 -0.00929 -0.00538 -0.01466 0.00883 D22 -2.09935 -0.00012 -0.00882 -0.00778 -0.01658 -2.11594 D23 -0.00152 0.00001 0.00069 -0.00205 -0.00136 -0.00288 D24 3.13980 0.00000 -0.00188 0.00235 0.00047 3.14026 D25 3.13692 0.00009 -0.00079 0.00014 -0.00065 3.13627 D26 -0.00495 0.00008 -0.00336 0.00454 0.00117 -0.00377 D27 2.09935 0.00012 0.00882 0.00778 0.01658 2.11594 D28 -0.02349 -0.00002 0.00929 0.00538 0.01466 -0.00883 D29 -2.16001 0.00013 0.00871 0.00788 0.01660 -2.14341 D30 -1.03923 0.00005 0.01024 0.00568 0.01591 -1.02332 D31 3.12111 -0.00009 0.01070 0.00328 0.01398 3.13510 D32 0.98459 0.00006 0.01012 0.00579 0.01592 1.00052 D33 0.00153 -0.00001 -0.00069 0.00206 0.00136 0.00289 D34 -3.14095 0.00000 -0.00068 0.00301 0.00233 -3.13862 D35 -3.13979 0.00000 0.00187 -0.00233 -0.00046 -3.14025 D36 0.00091 0.00001 0.00188 -0.00138 0.00051 0.00142 D37 1.96268 -0.00014 0.01374 0.00606 0.01979 1.98246 D38 -0.03255 -0.00003 0.01287 0.00745 0.02031 -0.01224 D39 -2.02114 -0.00013 0.01366 0.00606 0.01973 -2.00140 D40 -0.16659 0.00005 0.01318 0.00898 0.02217 -0.14442 D41 -2.16181 0.00016 0.01231 0.01037 0.02269 -2.13912 D42 2.13279 0.00006 0.01311 0.00898 0.02211 2.15490 D43 -2.20609 0.00004 0.01330 0.00889 0.02217 -2.18392 D44 2.08187 0.00015 0.01243 0.01028 0.02270 2.10457 D45 0.09328 0.00005 0.01322 0.00889 0.02212 0.11540 D46 0.03255 0.00003 -0.01287 -0.00745 -0.02031 0.01224 D47 -2.08187 -0.00015 -0.01243 -0.01028 -0.02270 -2.10457 D48 2.16181 -0.00016 -0.01231 -0.01037 -0.02269 2.13912 D49 -1.96268 0.00014 -0.01374 -0.00606 -0.01979 -1.98246 D50 2.20609 -0.00004 -0.01330 -0.00889 -0.02217 2.18392 D51 0.16659 -0.00005 -0.01318 -0.00898 -0.02217 0.14442 D52 2.02114 0.00013 -0.01366 -0.00606 -0.01973 2.00140 D53 -0.09328 -0.00005 -0.01322 -0.00889 -0.02212 -0.11540 D54 -2.13279 -0.00006 -0.01311 -0.00898 -0.02211 -2.15490 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.049900 0.001800 NO RMS Displacement 0.012636 0.001200 NO Predicted change in Energy=-9.543626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151329 0.697919 -0.271932 2 6 0 1.946511 1.408984 -0.174998 3 6 0 0.745277 0.709615 -0.080825 4 6 0 0.745384 -0.709621 -0.079779 5 6 0 1.946723 -1.408947 -0.172920 6 6 0 3.151434 -0.697846 -0.270903 7 1 0 -0.662901 2.030603 0.893354 8 1 0 4.091707 1.242556 -0.348482 9 1 0 1.951885 2.497398 -0.174974 10 6 0 -0.597194 1.349362 0.020354 11 1 0 1.952261 -2.497360 -0.171290 12 1 0 4.091894 -1.242453 -0.346650 13 1 0 -0.799326 -2.008296 -0.848422 14 8 0 -2.379198 0.000874 1.427343 15 16 0 -1.752596 -0.000040 0.124053 16 6 0 -0.596992 -1.349420 0.022344 17 1 0 -0.662595 -2.029383 0.896347 18 1 0 -0.799628 2.006922 -0.851383 19 8 0 -2.591929 -0.000972 -1.054223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402354 0.000000 3 C 2.413658 1.393179 0.000000 4 C 2.794041 2.437265 1.419236 0.000000 5 C 2.428943 2.817932 2.437264 1.393179 0.000000 6 C 1.395765 2.428943 2.794041 2.413658 1.402353 7 H 4.205031 2.887354 2.162637 3.230957 4.447199 8 H 1.089403 2.158624 3.399155 3.883436 3.415003 9 H 2.164761 1.088427 2.158920 3.427781 3.906349 10 C 3.815919 2.551892 1.490551 2.460072 3.757278 11 H 3.414338 3.906350 3.427780 2.158920 1.088428 12 H 2.157612 3.415004 3.883436 3.399156 2.158625 13 H 4.823237 4.435191 3.219012 2.159513 2.890728 14 O 5.827533 4.823073 3.541078 3.541078 4.823072 15 S 4.969148 3.969657 2.604795 2.604795 3.969657 16 C 4.281133 3.757278 2.460072 1.490551 2.551892 17 H 4.832088 4.447200 3.230957 2.162637 2.887354 18 H 4.202299 2.890728 2.159513 3.219013 4.435191 19 O 5.838274 4.833058 3.548152 3.548152 4.833058 6 7 8 9 10 6 C 0.000000 7 H 4.832088 0.000000 8 H 2.157612 4.976893 0.000000 9 H 3.414337 2.862922 2.486678 0.000000 10 C 4.281133 1.109295 4.704597 2.802489 0.000000 11 H 2.164761 5.336196 4.312261 4.994759 4.618844 12 H 1.089403 5.904115 2.485010 4.312261 5.370265 13 H 4.202299 4.400579 5.894080 5.322027 3.474118 14 O 5.827533 2.711203 6.824070 5.249603 2.640753 15 S 4.969148 2.429562 5.993597 4.477700 1.779493 16 C 3.815919 3.491068 5.370264 4.618843 2.698782 17 H 4.205031 4.059987 5.904115 5.336195 3.491069 18 H 4.823237 1.750246 4.976175 2.875572 1.110536 19 O 5.838274 3.411965 6.834868 5.259390 2.637629 11 12 13 14 15 11 H 0.000000 12 H 2.486679 0.000000 13 H 2.875573 4.976175 0.000000 14 O 5.249603 6.824071 3.422260 0.000000 15 S 4.477700 5.993598 2.426422 1.446097 0.000000 16 C 2.802490 4.704598 1.110536 2.640753 1.779492 17 H 2.862922 4.976893 1.750246 2.711204 2.429563 18 H 5.322027 5.894080 4.015219 3.422260 2.426422 19 O 5.259390 6.834869 2.699098 2.490667 1.446656 16 17 18 19 16 C 0.000000 17 H 1.109296 0.000000 18 H 3.474118 4.400580 0.000000 19 O 2.637628 3.411965 2.699098 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 -3.112353 -0.697882 0.000962 2 6 0 -1.903653 -1.408966 0.001619 3 6 0 -0.698724 -0.709618 -0.001236 4 6 0 -0.698724 0.709618 -0.001236 5 6 0 -1.903653 1.408966 0.001619 6 6 0 -3.112353 0.697882 0.000962 7 1 0 0.782930 -2.029994 0.858012 8 1 0 -4.055849 -1.242505 0.000376 9 1 0 -1.909025 -2.497379 0.002880 10 6 0 0.647528 -1.349391 -0.007425 11 1 0 -1.909025 2.497380 0.002880 12 1 0 -4.055849 1.242505 0.000376 13 1 0 0.779484 2.007610 -0.892087 14 8 0 2.536514 0.000000 1.251324 15 16 0 1.807545 0.000000 0.002405 16 6 0 0.647528 1.349391 -0.007426 17 1 0 0.782930 2.029994 0.858012 18 1 0 0.779484 -2.007610 -0.892087 19 8 0 2.549814 0.000000 -1.239308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277312 0.6758079 0.5999657 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 340.9542698917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\cheloprodfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000981 0.000000 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637741850 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9971 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 0.000005267 0.000004900 0.000067706 2 6 -0.000004665 0.000015022 -0.000114155 3 6 -0.000017538 -0.000039169 0.000089086 4 6 -0.000017519 0.000039827 0.000089109 5 6 -0.000004464 -0.000016040 -0.000114226 6 6 0.000005548 -0.000004744 0.000067744 7 1 0.000049812 -0.000039475 0.000191096 8 1 0.000010897 0.000002674 0.000026867 9 1 -0.000002085 0.000001054 -0.000002111 10 6 -0.000029177 0.000019675 -0.000403849 11 1 -0.000002104 -0.000000698 -0.000002104 12 1 0.000010651 -0.000002528 0.000026894 13 1 -0.000019710 -0.000051294 0.000169133 14 8 0.000036919 0.000000096 0.000158202 15 16 0.000035687 0.000000001 -0.000247233 16 6 -0.000029186 -0.000020791 -0.000403557 17 1 0.000049777 0.000039940 0.000190816 18 1 -0.000019682 0.000051535 0.000169072 19 8 -0.000058427 0.000000017 0.000041509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403849 RMS 0.000104621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126582 RMS 0.000055883 Search for a local minimum. Step number 4 out of a maximum of 114 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= -1.48D-05 DEPred=-9.54D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.1952D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05872 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33604 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45686 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.37124442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77574 -0.68676 -0.69092 0.60194 Iteration 1 RMS(Cart)= 0.00741916 RMS(Int)= 0.00003496 Iteration 2 RMS(Cart)= 0.00003935 RMS(Int)= 0.00001128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R2 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R3 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R7 2.81673 0.00000 -0.00001 0.00001 -0.00001 2.81673 R8 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R9 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R10 2.65006 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R13 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R16 2.09861 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R17 2.73273 0.00013 -0.00005 0.00024 0.00018 2.73291 R18 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R19 2.73378 0.00000 0.00015 -0.00015 0.00000 2.73378 R20 2.09627 0.00012 -0.00016 0.00083 0.00067 2.09693 A1 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A2 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A3 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A4 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A6 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A9 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A10 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A11 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A12 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17199 A13 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A14 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A15 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A16 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A17 2.09431 0.00000 -0.00002 0.00000 -0.00001 2.09430 A18 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A19 1.95018 -0.00008 -0.00218 -0.00022 -0.00242 1.94776 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.94446 0.00010 0.00225 0.00019 0.00242 1.94688 A22 1.96208 -0.00004 -0.00153 -0.00026 -0.00180 1.96028 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.95669 0.00005 0.00158 0.00028 0.00185 1.95854 A25 1.91068 -0.00008 -0.00080 -0.00064 -0.00145 1.90923 A26 1.72141 0.00002 0.00009 0.00003 0.00018 1.72159 A27 1.90682 0.00006 0.00071 0.00061 0.00131 1.90812 A28 1.91068 -0.00008 -0.00080 -0.00064 -0.00146 1.90923 A29 2.07448 0.00001 0.00008 0.00004 0.00013 2.07460 A30 1.90682 0.00006 0.00071 0.00061 0.00131 1.90812 A31 1.94446 0.00010 0.00225 0.00019 0.00242 1.94688 A32 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A33 1.95018 -0.00008 -0.00218 -0.00022 -0.00242 1.94776 A34 1.95669 0.00005 0.00158 0.00028 0.00185 1.95854 A35 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A36 1.96208 -0.00004 -0.00153 -0.00026 -0.00180 1.96028 D1 -0.00289 0.00005 0.00066 0.00143 0.00210 -0.00079 D2 3.14025 -0.00001 -0.00078 0.00100 0.00022 3.14047 D3 3.13862 0.00006 -0.00007 0.00215 0.00208 3.14070 D4 -0.00142 -0.00001 -0.00152 0.00172 0.00020 -0.00122 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14151 0.00000 -0.00074 0.00072 -0.00002 3.14149 D7 -3.14151 0.00000 0.00074 -0.00072 0.00002 -3.14149 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00288 -0.00005 -0.00066 -0.00143 -0.00209 0.00079 D10 -3.13627 -0.00011 -0.00391 -0.00058 -0.00449 -3.14076 D11 -3.14026 0.00001 0.00078 -0.00099 -0.00021 -3.14047 D12 0.00377 -0.00004 -0.00246 -0.00015 -0.00261 0.00116 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13936 -0.00005 -0.00296 0.00077 -0.00219 -3.14155 D15 3.13936 0.00005 0.00296 -0.00077 0.00219 3.14155 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.00052 -0.00004 -0.00794 -0.00252 -0.01045 -1.01097 D18 -3.13510 0.00007 -0.00473 -0.00206 -0.00679 3.14130 D19 1.02332 -0.00003 -0.00782 -0.00249 -0.01032 1.01300 D20 2.14341 -0.00009 -0.01104 -0.00171 -0.01275 2.13066 D21 0.00883 0.00002 -0.00783 -0.00126 -0.00909 -0.00025 D22 -2.11594 -0.00009 -0.01093 -0.00169 -0.01262 -2.12856 D23 -0.00288 0.00005 0.00066 0.00143 0.00209 -0.00079 D24 3.14026 -0.00001 -0.00078 0.00099 0.00021 3.14047 D25 3.13627 0.00011 0.00391 0.00058 0.00449 3.14076 D26 -0.00377 0.00004 0.00246 0.00015 0.00261 -0.00116 D27 2.11594 0.00009 0.01093 0.00169 0.01262 2.12856 D28 -0.00883 -0.00002 0.00783 0.00126 0.00909 0.00025 D29 -2.14341 0.00009 0.01104 0.00171 0.01275 -2.13066 D30 -1.02332 0.00003 0.00782 0.00249 0.01032 -1.01300 D31 3.13510 -0.00007 0.00473 0.00206 0.00679 -3.14130 D32 1.00052 0.00004 0.00794 0.00252 0.01045 1.01097 D33 0.00289 -0.00005 -0.00067 -0.00143 -0.00210 0.00079 D34 -3.13862 -0.00006 0.00007 -0.00215 -0.00208 -3.14070 D35 -3.14025 0.00001 0.00078 -0.00100 -0.00022 -3.14047 D36 0.00142 0.00001 0.00152 -0.00172 -0.00020 0.00122 D37 1.98246 -0.00012 0.00975 0.00083 0.01059 1.99305 D38 -0.01224 -0.00002 0.01085 0.00174 0.01259 0.00035 D39 -2.00140 -0.00012 0.00979 0.00085 0.01064 -1.99077 D40 -0.14442 0.00002 0.01340 0.00127 0.01467 -0.12975 D41 -2.13912 0.00012 0.01450 0.00218 0.01667 -2.12245 D42 2.15490 0.00002 0.01344 0.00129 0.01472 2.16962 D43 -2.18392 0.00001 0.01329 0.00121 0.01451 -2.16941 D44 2.10457 0.00011 0.01439 0.00212 0.01651 2.12108 D45 0.11540 0.00001 0.01333 0.00123 0.01456 0.12996 D46 0.01224 0.00002 -0.01085 -0.00174 -0.01259 -0.00035 D47 -2.10457 -0.00011 -0.01439 -0.00212 -0.01651 -2.12108 D48 2.13912 -0.00012 -0.01450 -0.00218 -0.01667 2.12245 D49 -1.98246 0.00012 -0.00975 -0.00083 -0.01059 -1.99305 D50 2.18392 -0.00001 -0.01329 -0.00121 -0.01451 2.16941 D51 0.14442 -0.00002 -0.01340 -0.00127 -0.01467 0.12975 D52 2.00140 0.00012 -0.00979 -0.00085 -0.01064 1.99077 D53 -0.11540 -0.00001 -0.01333 -0.00123 -0.01456 -0.12996 D54 -2.15490 -0.00002 -0.01344 -0.00129 -0.01472 -2.16962 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.025911 0.001800 NO RMS Displacement 0.007419 0.001200 NO Predicted change in Energy=-4.422660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151109 0.697925 -0.274288 2 6 0 1.946235 1.408981 -0.178056 3 6 0 0.745125 0.709600 -0.082042 4 6 0 0.745231 -0.709608 -0.080996 5 6 0 1.946447 -1.408950 -0.175977 6 6 0 3.151214 -0.697855 -0.273259 7 1 0 -0.660958 2.020340 0.905693 8 1 0 4.091550 1.242555 -0.350312 9 1 0 1.951571 2.497395 -0.178232 10 6 0 -0.596897 1.349474 0.024128 11 1 0 1.951946 -2.497362 -0.174548 12 1 0 4.091736 -1.242456 -0.348480 13 1 0 -0.799271 -2.018874 -0.836194 14 8 0 -2.389316 0.000864 1.415317 15 16 0 -1.753123 -0.000046 0.116576 16 6 0 -0.596694 -1.349527 0.026118 17 1 0 -0.660654 -2.019101 0.908671 18 1 0 -0.799574 2.017518 -0.839170 19 8 0 -2.583633 -0.000981 -1.067934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402349 0.000000 3 C 2.413681 1.393204 0.000000 4 C 2.794058 2.437263 1.419209 0.000000 5 C 2.428950 2.817931 2.437263 1.393204 0.000000 6 C 1.395781 2.428950 2.794058 2.413681 1.402349 7 H 4.203926 2.888897 2.161187 3.225452 4.441688 8 H 1.089417 2.158644 3.399201 3.883467 3.415016 9 H 2.164766 1.088427 2.158929 3.427766 3.906349 10 C 3.815903 2.551850 1.490548 2.460118 3.757332 11 H 3.414352 3.906349 3.427766 2.158929 1.088427 12 H 2.157629 3.415016 3.883467 3.399201 2.158644 13 H 4.827239 4.440849 3.224666 2.161015 2.889093 14 O 5.834122 4.828937 3.545294 3.545294 4.828937 15 S 4.969047 3.969561 2.604666 2.604666 3.969561 16 C 4.281160 3.757332 2.460118 1.490548 2.551851 17 H 4.828164 4.441688 3.225452 2.161187 2.888897 18 H 4.203369 2.889093 2.161016 3.224666 4.440849 19 O 5.831434 4.826965 3.543662 3.543662 4.826965 6 7 8 9 10 6 C 0.000000 7 H 4.828164 0.000000 8 H 2.157629 4.976829 0.000000 9 H 3.414352 2.868411 2.486713 0.000000 10 C 4.281160 1.109649 4.704590 2.802384 0.000000 11 H 2.164766 5.329523 4.312282 4.994758 4.618898 12 H 1.089417 5.899736 2.485012 4.312282 5.370309 13 H 4.203370 4.400971 5.898570 5.328858 3.482367 14 O 5.834122 2.706515 6.830876 5.255032 2.639493 15 S 4.969047 2.428474 5.993516 4.477597 1.779497 16 C 3.815903 3.483358 5.370309 4.618898 2.699001 17 H 4.203926 4.039442 5.899736 5.329523 3.483358 18 H 4.827239 1.750363 4.976207 2.869829 1.110245 19 O 5.831434 3.417254 6.827842 5.253716 2.638835 11 12 13 14 15 11 H 0.000000 12 H 2.486713 0.000000 13 H 2.869829 4.976207 0.000000 14 O 5.255032 6.830876 3.417146 0.000000 15 S 4.477597 5.993516 2.427606 1.446192 0.000000 16 C 2.802385 4.704590 1.110245 2.639493 1.779496 17 H 2.868411 4.976829 1.750363 2.706515 2.428474 18 H 5.328858 5.898570 4.036394 3.417146 2.427606 19 O 5.253716 6.827842 2.703617 2.490843 1.446655 16 17 18 19 16 C 0.000000 17 H 1.109650 0.000000 18 H 3.482366 4.400971 0.000000 19 O 2.638835 3.417254 2.703617 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 -3.112305 -0.697890 -0.000454 2 6 0 -1.903605 -1.408966 0.000550 3 6 0 -0.698652 -0.709604 0.000588 4 6 0 -0.698652 0.709604 0.000588 5 6 0 -1.903606 1.408966 0.000550 6 6 0 -3.112305 0.697890 -0.000454 7 1 0 0.781240 -2.019721 0.874796 8 1 0 -4.055821 -1.242506 -0.001332 9 1 0 -1.908956 -2.497379 0.001604 10 6 0 0.647552 -1.349501 0.000580 11 1 0 -1.908956 2.497379 0.001604 12 1 0 -4.055821 1.242506 -0.001331 13 1 0 0.781188 2.018197 -0.875566 14 8 0 2.544573 0.000000 1.244397 15 16 0 1.807490 0.000000 0.000138 16 6 0 0.647552 1.349501 0.000580 17 1 0 0.781240 2.019721 0.874796 18 1 0 0.781188 -2.018197 -0.875566 19 8 0 2.541550 0.000000 -1.246444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275502 0.6758378 0.5999867 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 340.9540703322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\cheloprodfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000395 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644670140 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9971 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 -0.000002235 0.000003550 -0.000005348 2 6 0.000006012 0.000002892 0.000014635 3 6 0.000000972 -0.000014235 0.000028990 4 6 0.000000984 0.000014419 0.000028977 5 6 0.000006036 -0.000003025 0.000014626 6 6 -0.000002201 -0.000003529 -0.000005354 7 1 -0.000013084 0.000027363 0.000091648 8 1 0.000002412 -0.000000374 0.000013021 9 1 -0.000003582 0.000000551 -0.000030323 10 6 -0.000015955 0.000012401 -0.000216293 11 1 -0.000003581 -0.000000546 -0.000030320 12 1 0.000002399 0.000000387 0.000013025 13 1 0.000029125 0.000037727 0.000096761 14 8 -0.000047904 0.000000121 0.000173150 15 16 -0.000016973 -0.000000168 -0.000290335 16 6 -0.000015940 -0.000012874 -0.000216225 17 1 -0.000013089 -0.000027194 0.000091660 18 1 0.000029139 -0.000037559 0.000096824 19 8 0.000057463 0.000000093 0.000130882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290335 RMS 0.000069896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176569 RMS 0.000030704 Search for a local minimum. Step number 5 out of a maximum of 114 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= -6.93D-06 DEPred=-4.42D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 8.4853D-01 2.1311D-01 Trust test= 1.57D+00 RLast= 7.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04010 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32577 Eigenvalues --- 0.32602 0.32617 0.33078 0.33633 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97479 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.09198635D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48322 -0.71766 0.09023 0.42638 -0.28218 Iteration 1 RMS(Cart)= 0.00076999 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R2 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R3 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R6 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R7 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R8 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R9 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R12 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R13 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R16 2.09806 -0.00010 -0.00050 -0.00004 -0.00054 2.09752 R17 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R18 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R19 2.73378 -0.00014 -0.00005 -0.00016 -0.00022 2.73356 R20 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A3 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A4 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A5 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A6 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A8 2.17198 0.00000 -0.00002 0.00001 -0.00001 2.17197 A9 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A12 2.17199 0.00000 -0.00002 0.00001 -0.00002 2.17197 A13 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A15 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A18 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A19 1.94776 -0.00001 -0.00052 0.00001 -0.00051 1.94725 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94688 0.00001 0.00053 -0.00002 0.00050 1.94738 A22 1.96028 -0.00002 -0.00043 -0.00033 -0.00077 1.95951 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.95854 0.00002 0.00047 0.00028 0.00074 1.95928 A25 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A26 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A27 1.90812 0.00001 0.00054 -0.00010 0.00044 1.90857 A28 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A29 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 A30 1.90812 0.00001 0.00054 -0.00010 0.00044 1.90857 A31 1.94688 0.00001 0.00053 -0.00002 0.00050 1.94738 A32 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A33 1.94776 -0.00001 -0.00052 0.00001 -0.00051 1.94725 A34 1.95854 0.00002 0.00047 0.00028 0.00074 1.95928 A35 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A36 1.96028 -0.00002 -0.00043 -0.00033 -0.00077 1.95951 D1 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D2 3.14047 0.00001 0.00083 0.00027 0.00110 3.14157 D3 3.14070 0.00001 0.00080 0.00000 0.00079 3.14150 D4 -0.00122 0.00001 0.00105 0.00008 0.00112 -0.00010 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14149 0.00000 0.00022 -0.00019 0.00002 3.14152 D7 -3.14149 0.00000 -0.00022 0.00019 -0.00002 -3.14152 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D10 -3.14076 -0.00002 -0.00101 0.00014 -0.00087 3.14155 D11 -3.14047 -0.00001 -0.00083 -0.00027 -0.00110 -3.14157 D12 0.00116 -0.00002 -0.00126 0.00006 -0.00120 -0.00004 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14155 -0.00001 -0.00039 0.00030 -0.00009 3.14154 D15 3.14155 0.00001 0.00039 -0.00030 0.00009 -3.14154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01097 -0.00002 -0.00039 -0.00051 -0.00090 -1.01187 D18 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D19 1.01300 -0.00002 -0.00034 -0.00051 -0.00086 1.01214 D20 2.13066 -0.00003 -0.00081 -0.00019 -0.00100 2.12966 D21 -0.00025 0.00001 0.00007 0.00016 0.00023 -0.00002 D22 -2.12856 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D23 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D24 3.14047 0.00001 0.00083 0.00027 0.00110 3.14157 D25 3.14076 0.00002 0.00101 -0.00014 0.00087 -3.14155 D26 -0.00116 0.00002 0.00126 -0.00006 0.00120 0.00004 D27 2.12856 0.00002 0.00076 0.00020 0.00096 2.12951 D28 0.00025 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D29 -2.13066 0.00003 0.00081 0.00019 0.00100 -2.12966 D30 -1.01300 0.00002 0.00034 0.00051 0.00086 -1.01214 D31 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D32 1.01097 0.00002 0.00039 0.00051 0.00090 1.01187 D33 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D34 -3.14070 -0.00001 -0.00080 0.00000 -0.00079 -3.14150 D35 -3.14047 -0.00001 -0.00083 -0.00027 -0.00110 -3.14157 D36 0.00122 -0.00001 -0.00105 -0.00008 -0.00112 0.00010 D37 1.99305 -0.00003 -0.00091 -0.00008 -0.00099 1.99206 D38 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D39 -1.99077 -0.00003 -0.00088 -0.00006 -0.00094 -1.99171 D40 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D41 -2.12245 0.00002 0.00084 -0.00009 0.00075 -2.12169 D42 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D43 -2.16941 -0.00001 -0.00004 0.00009 0.00005 -2.16936 D44 2.12108 0.00002 0.00078 -0.00006 0.00072 2.12180 D45 0.12996 0.00000 -0.00002 0.00011 0.00010 0.13006 D46 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D47 -2.12108 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D48 2.12245 -0.00002 -0.00084 0.00009 -0.00075 2.12169 D49 -1.99305 0.00003 0.00091 0.00008 0.00099 -1.99206 D50 2.16941 0.00001 0.00004 -0.00009 -0.00005 2.16936 D51 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D52 1.99077 0.00003 0.00088 0.00006 0.00094 1.99171 D53 -0.12996 0.00000 0.00002 -0.00011 -0.00010 -0.13006 D54 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002846 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-3.177505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151157 0.697928 -0.273705 2 6 0 1.946199 1.408982 -0.178534 3 6 0 0.745076 0.709589 -0.082643 4 6 0 0.745183 -0.709598 -0.081596 5 6 0 1.946411 -1.408951 -0.176456 6 6 0 3.151261 -0.697858 -0.272676 7 1 0 -0.660816 2.019582 0.905993 8 1 0 4.091673 1.242551 -0.348881 9 1 0 1.951436 2.497396 -0.179737 10 6 0 -0.596946 1.349478 0.023515 11 1 0 1.951812 -2.497365 -0.176054 12 1 0 4.091860 -1.242449 -0.347049 13 1 0 -0.799354 -2.019589 -0.835877 14 8 0 -2.387967 0.000865 1.415933 15 16 0 -1.753159 -0.000046 0.116345 16 6 0 -0.596744 -1.349531 0.025505 17 1 0 -0.660513 -2.018343 0.908971 18 1 0 -0.799658 2.018234 -0.838855 19 8 0 -2.584865 -0.000981 -1.067184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413682 1.393213 0.000000 4 C 2.794055 2.437256 1.419188 0.000000 5 C 2.428952 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428952 2.794055 2.413682 1.402347 7 H 4.203522 2.888869 2.161022 3.224995 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757337 11 H 3.414362 3.906352 3.427753 2.158932 1.088428 12 H 2.157630 3.415017 3.883468 3.399212 2.158651 13 H 4.827782 4.441313 3.225065 2.161160 2.889108 14 O 5.832895 4.828055 3.544571 3.544571 4.828055 15 S 4.969066 3.969580 2.604680 2.604680 3.969580 16 C 4.281165 3.757337 2.460112 1.490554 2.551853 17 H 4.827595 4.441190 3.224995 2.161022 2.888869 18 H 4.203752 2.889108 2.161160 3.225065 4.441313 19 O 5.832669 4.827861 3.544396 3.544396 4.827861 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868969 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 H 2.164773 5.329115 4.312290 4.994763 4.618896 12 H 1.089420 5.899058 2.485001 4.312290 5.370317 13 H 4.203752 4.400933 5.899226 5.329214 3.482834 14 O 5.832895 2.705237 6.829501 5.254451 2.639193 15 S 4.969066 2.428096 5.993542 4.477601 1.779511 16 C 3.815905 3.482856 5.370317 4.618896 2.699009 17 H 4.203522 4.037925 5.899058 5.329115 3.482856 18 H 4.827781 1.750364 4.976633 2.869242 1.109959 19 O 5.832669 3.417319 6.829238 5.254282 2.639164 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 2.869242 4.976633 0.000000 14 O 5.254451 6.829501 3.417100 0.000000 15 S 4.477601 5.993542 2.427967 1.446344 0.000000 16 C 2.802371 4.704600 1.109959 2.639193 1.779511 17 H 2.868969 4.976409 1.750364 2.705237 2.428096 18 H 5.329214 5.899226 4.037825 3.417100 2.427967 19 O 5.254282 6.829238 2.704872 2.490912 1.446540 16 17 18 19 16 C 0.000000 17 H 1.109904 0.000000 18 H 3.482834 4.400933 0.000000 19 O 2.639164 3.417319 2.704872 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 -3.112308 -0.697893 0.000001 2 6 0 -1.903610 -1.408967 0.000013 3 6 0 -0.698654 -0.709594 0.000000 4 6 0 -0.698654 0.709594 0.000000 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -3.112308 0.697893 0.000001 7 1 0 0.781068 -2.018963 0.875210 8 1 0 -4.055833 -1.242500 -0.000082 9 1 0 -1.908943 -2.497382 0.000034 10 6 0 0.647550 -1.349505 0.000061 11 1 0 -1.908944 2.497382 0.000034 12 1 0 -4.055833 1.242500 -0.000082 13 1 0 0.781347 2.018912 -0.875153 14 8 0 2.543200 0.000000 1.245328 15 16 0 1.807506 0.000000 0.000071 16 6 0 0.647551 1.349505 0.000061 17 1 0 0.781068 2.018963 0.875210 18 1 0 0.781347 -2.018912 -0.875153 19 8 0 2.542910 0.000000 -1.245585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275188 0.6758338 0.5999858 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 340.9535920594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\cheloprodfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179382 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 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 -0.000003378 0.000004592 -0.000005002 2 6 0.000004677 0.000000240 0.000000157 3 6 -0.000001262 0.000000222 -0.000001904 4 6 -0.000001250 -0.000000259 -0.000001901 5 6 0.000004644 -0.000000196 0.000000160 6 6 -0.000003392 -0.000004598 -0.000004979 7 1 -0.000008081 0.000006166 0.000009629 8 1 -0.000000256 -0.000000494 0.000003339 9 1 -0.000000343 -0.000000341 -0.000000806 10 6 -0.000000667 -0.000001454 -0.000009983 11 1 -0.000000346 0.000000322 -0.000000807 12 1 -0.000000243 0.000000494 0.000003334 13 1 0.000008853 0.000005512 0.000006982 14 8 -0.000031362 0.000000051 0.000070252 15 16 -0.000007301 -0.000000108 -0.000145747 16 6 -0.000000648 0.000001439 -0.000009998 17 1 -0.000008075 -0.000006150 0.000009646 18 1 0.000008850 -0.000005494 0.000006993 19 8 0.000039581 0.000000058 0.000070635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145747 RMS 0.000024736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080549 RMS 0.000011022 Search for a local minimum. Step number 6 out of a maximum of 114 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= -5.09D-07 DEPred=-3.18D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06326 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09344 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30559 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44110 0.45689 0.46113 0.46656 0.92307 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60534447D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18756 -0.20172 -0.00435 0.03174 -0.01324 Iteration 1 RMS(Cart)= 0.00008244 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00001 0.00001 2.63766 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R15 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R16 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R17 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R18 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R19 2.73356 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 R20 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A3 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A5 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A6 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A14 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A15 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A18 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A19 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A22 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95928 0.00000 0.00007 0.00002 0.00009 1.95938 A25 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A26 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A27 1.90857 0.00000 0.00003 0.00005 0.00008 1.90865 A28 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A29 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 A30 1.90857 0.00000 0.00003 0.00005 0.00008 1.90865 A31 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A32 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A33 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A34 1.95928 0.00000 0.00007 0.00002 0.00009 1.95938 A35 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A36 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 D1 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D2 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D3 3.14150 0.00000 0.00016 0.00000 0.00016 -3.14153 D4 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14152 0.00000 0.00002 0.00009 0.00011 -3.14156 D7 -3.14152 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D10 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D11 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D12 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D15 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D18 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D19 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D20 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D21 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D22 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D23 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D24 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D25 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D26 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D27 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D28 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D29 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D30 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D31 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D32 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D33 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D34 -3.14150 0.00000 -0.00016 0.00000 -0.00016 3.14153 D35 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D36 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D37 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D38 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D39 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D40 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D41 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D42 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D43 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D44 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D45 0.13006 0.00000 -0.00012 -0.00004 -0.00016 0.12990 D46 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D47 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D48 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D49 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D50 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D51 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D52 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D53 -0.13006 0.00000 0.00012 0.00004 0.00016 -0.12990 D54 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.404730D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,16) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,18) 1.11 -DE/DX = 0.0 ! ! R16 R(13,16) 1.11 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4463 -DE/DX = 0.0001 ! ! R18 R(15,16) 1.7795 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4465 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,16) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,16) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.5381 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5692 -DE/DX = 0.0 ! ! A20 A(3,10,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.5769 -DE/DX = 0.0 ! ! A22 A(7,10,15) 112.2716 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,10,18) 112.2587 -DE/DX = 0.0 ! ! A25 A(10,15,14) 109.364 -DE/DX = 0.0 ! ! A26 A(10,15,16) 98.6392 -DE/DX = 0.0 ! ! A27 A(10,15,19) 109.3527 -DE/DX = 0.0 ! ! A28 A(14,15,16) 109.364 -DE/DX = 0.0 ! ! A29 A(14,15,19) 118.8689 -DE/DX = 0.0 ! ! A30 A(16,15,19) 109.3527 -DE/DX = 0.0 ! ! A31 A(4,16,13) 111.5769 -DE/DX = 0.0 ! ! A32 A(4,16,15) 105.2566 -DE/DX = 0.0 ! ! A33 A(4,16,17) 111.5692 -DE/DX = 0.0 ! ! A34 A(13,16,15) 112.2587 -DE/DX = 0.0 ! ! A35 A(13,16,17) 104.0913 -DE/DX = 0.0 ! ! A36 A(15,16,17) 112.2716 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0013 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0056 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0057 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0044 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0044 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9977 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0013 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 179.9968 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9968 -DE/DX = 0.0 ! ! D16 D(10,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9761 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.9981 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 57.9912 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0206 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -0.0014 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -122.0122 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -180.0013 -DE/DX = 0.0 ! ! D25 D(16,4,5,6) -179.9977 -DE/DX = 0.0 ! ! D26 D(16,4,5,11) 0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,16,13) 122.0122 -DE/DX = 0.0 ! ! D28 D(3,4,16,15) 0.0014 -DE/DX = 0.0 ! ! D29 D(3,4,16,17) -122.0206 -DE/DX = 0.0 ! ! D30 D(5,4,16,13) -57.9912 -DE/DX = 0.0 ! ! D31 D(5,4,16,15) 179.9981 -DE/DX = 0.0 ! ! D32 D(5,4,16,17) 57.976 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0056 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0013 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0057 -DE/DX = 0.0 ! ! D37 D(3,10,15,14) 114.1365 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) 0.002 -DE/DX = 0.0 ! ! D39 D(3,10,15,19) -114.1164 -DE/DX = 0.0 ! ! D40 D(7,10,15,14) -7.4296 -DE/DX = 0.0 ! ! D41 D(7,10,15,16) -121.5641 -DE/DX = 0.0 ! ! D42 D(7,10,15,19) 124.3175 -DE/DX = 0.0 ! ! D43 D(18,10,15,14) -124.2954 -DE/DX = 0.0 ! ! D44 D(18,10,15,16) 121.5701 -DE/DX = 0.0 ! ! D45 D(18,10,15,19) 7.4517 -DE/DX = 0.0 ! ! D46 D(10,15,16,4) -0.002 -DE/DX = 0.0 ! ! D47 D(10,15,16,13) -121.5701 -DE/DX = 0.0 ! ! D48 D(10,15,16,17) 121.5641 -DE/DX = 0.0 ! ! D49 D(14,15,16,4) -114.1365 -DE/DX = 0.0 ! ! D50 D(14,15,16,13) 124.2954 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) 7.4296 -DE/DX = 0.0 ! ! D52 D(19,15,16,4) 114.1164 -DE/DX = 0.0 ! ! D53 D(19,15,16,13) -7.4517 -DE/DX = 0.0 ! ! D54 D(19,15,16,17) -124.3175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151157 0.697928 -0.273705 2 6 0 1.946199 1.408982 -0.178534 3 6 0 0.745076 0.709589 -0.082643 4 6 0 0.745183 -0.709598 -0.081596 5 6 0 1.946411 -1.408951 -0.176456 6 6 0 3.151261 -0.697858 -0.272676 7 1 0 -0.660816 2.019582 0.905993 8 1 0 4.091673 1.242551 -0.348881 9 1 0 1.951436 2.497396 -0.179737 10 6 0 -0.596946 1.349478 0.023515 11 1 0 1.951812 -2.497365 -0.176054 12 1 0 4.091860 -1.242449 -0.347049 13 1 0 -0.799354 -2.019589 -0.835877 14 8 0 -2.387967 0.000865 1.415933 15 16 0 -1.753159 -0.000046 0.116345 16 6 0 -0.596744 -1.349531 0.025505 17 1 0 -0.660513 -2.018343 0.908971 18 1 0 -0.799658 2.018234 -0.838855 19 8 0 -2.584865 -0.000981 -1.067184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413682 1.393213 0.000000 4 C 2.794055 2.437256 1.419188 0.000000 5 C 2.428952 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428952 2.794055 2.413682 1.402347 7 H 4.203522 2.888869 2.161022 3.224995 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757337 11 H 3.414362 3.906352 3.427753 2.158932 1.088428 12 H 2.157630 3.415017 3.883468 3.399212 2.158651 13 H 4.827782 4.441313 3.225065 2.161160 2.889108 14 O 5.832895 4.828055 3.544571 3.544571 4.828055 15 S 4.969066 3.969580 2.604680 2.604680 3.969580 16 C 4.281165 3.757337 2.460112 1.490554 2.551853 17 H 4.827595 4.441190 3.224995 2.161022 2.888869 18 H 4.203752 2.889108 2.161160 3.225065 4.441313 19 O 5.832669 4.827861 3.544396 3.544396 4.827861 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868969 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 H 2.164773 5.329115 4.312290 4.994763 4.618896 12 H 1.089420 5.899058 2.485001 4.312290 5.370317 13 H 4.203752 4.400933 5.899226 5.329214 3.482834 14 O 5.832895 2.705237 6.829501 5.254451 2.639193 15 S 4.969066 2.428096 5.993542 4.477601 1.779511 16 C 3.815905 3.482856 5.370317 4.618896 2.699009 17 H 4.203522 4.037925 5.899058 5.329115 3.482856 18 H 4.827781 1.750364 4.976633 2.869242 1.109959 19 O 5.832669 3.417319 6.829238 5.254282 2.639164 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 2.869242 4.976633 0.000000 14 O 5.254451 6.829501 3.417100 0.000000 15 S 4.477601 5.993542 2.427967 1.446344 0.000000 16 C 2.802371 4.704600 1.109959 2.639193 1.779511 17 H 2.868969 4.976409 1.750364 2.705237 2.428096 18 H 5.329214 5.899226 4.037825 3.417100 2.427967 19 O 5.254282 6.829238 2.704872 2.490912 1.446540 16 17 18 19 16 C 0.000000 17 H 1.109904 0.000000 18 H 3.482834 4.400933 0.000000 19 O 2.639164 3.417319 2.704872 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 -3.112308 -0.697893 0.000001 2 6 0 -1.903610 -1.408967 0.000013 3 6 0 -0.698654 -0.709594 0.000000 4 6 0 -0.698654 0.709594 0.000000 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -3.112308 0.697893 0.000001 7 1 0 0.781068 -2.018963 0.875210 8 1 0 -4.055833 -1.242500 -0.000082 9 1 0 -1.908943 -2.497382 0.000034 10 6 0 0.647550 -1.349505 0.000061 11 1 0 -1.908944 2.497382 0.000034 12 1 0 -4.055833 1.242500 -0.000082 13 1 0 0.781347 2.018912 -0.875153 14 8 0 2.543200 0.000000 1.245328 15 16 0 1.807506 0.000000 0.000071 16 6 0 0.647551 1.349505 0.000061 17 1 0 0.781068 2.018963 0.875210 18 1 0 0.781347 -2.018912 -0.875153 19 8 0 2.542910 0.000000 -1.245585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275188 0.6758338 0.5999858 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797111 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848855 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924115 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.797111 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772887 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.924259 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.227113 8 H 0.151145 9 H 0.157525 10 C -0.797111 11 H 0.157525 12 H 0.151145 13 H 0.227139 14 O -0.924115 15 S 2.444420 16 C -0.797111 17 H 0.227113 18 H 0.227139 19 O -0.924259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 10 C -0.342860 14 O -0.924115 15 S 2.444420 16 C -0.342860 19 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0020 Tot= 5.5822 N-N= 3.409535920594D+02 E-N=-6.097491922079D+02 KE=-3.445633123881D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C8H8O2S1|MEA15|03-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,3.1511565228,0.6979282891,-0.273705455|C,1.9461992 738,1.4089818327,-0.1785337527|C,0.7450762553,0.7095890726,-0.08264294 58|C,0.7451828996,-0.7095981984,-0.0815964877|C,1.946411065,-1.4089511 02,-0.1764558948|C,3.1512614272,-0.6978575572,-0.272676266|H,-0.660816 3636,2.0195815942,0.9059934774|H,4.0916728069,1.2425508747,-0.34888146 03|H,1.9514361299,2.497396355,-0.1797373388|C,-0.5969464106,1.34947759 51,0.0235150226|H,1.9518115385,-2.497365376,-0.1760543191|H,4.09185954 59,-1.2424490398,-0.3470490381|H,-0.7993542953,-2.0195892875,-0.835877 0768|O,-2.3879670939,0.0008646253,1.4159330463|S,-1.7531589819,-0.0000 459523,0.1163451884|C,-0.5967436266,-1.3495311485,0.0255052088|H,-0.66 05130023,-2.0183426282,0.9089708903|H,-0.7996576503,2.0182341807,-0.83 88545056|O,-2.5848650404,-0.0009811539,-1.0671842929||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.1016452|RMSD=4.097e-009|RMSF=2.474e-005|Dipol e=2.1893695,0.0000369,-0.173055|PG=C01 [X(C8H8O2S1)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:21:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\cheloprodfinal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.1511565228,0.6979282891,-0.273705455 C,0,1.9461992738,1.4089818327,-0.1785337527 C,0,0.7450762553,0.7095890726,-0.0826429458 C,0,0.7451828996,-0.7095981984,-0.0815964877 C,0,1.946411065,-1.408951102,-0.1764558948 C,0,3.1512614272,-0.6978575572,-0.272676266 H,0,-0.6608163636,2.0195815942,0.9059934774 H,0,4.0916728069,1.2425508747,-0.3488814603 H,0,1.9514361299,2.497396355,-0.1797373388 C,0,-0.5969464106,1.3494775951,0.0235150226 H,0,1.9518115385,-2.497365376,-0.1760543191 H,0,4.0918595459,-1.2424490398,-0.3470490381 H,0,-0.7993542953,-2.0195892875,-0.8358770768 O,0,-2.3879670939,0.0008646253,1.4159330463 S,0,-1.7531589819,-0.0000459523,0.1163451884 C,0,-0.5967436266,-1.3495311485,0.0255052088 H,0,-0.6605130023,-2.0183426282,0.9089708903 H,0,-0.7996576503,2.0182341807,-0.8388545056 O,0,-2.5848650404,-0.0009811539,-1.0671842929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.11 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.11 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.4463 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4682 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5381 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9938 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1874 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4122 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1315 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4447 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4238 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1315 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 115.4238 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 124.4447 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4004 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.4122 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1874 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4682 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.9938 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.5381 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5692 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 111.5769 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 112.2716 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 112.2587 calculate D2E/DX2 analytically ! ! A25 A(10,15,14) 109.364 calculate D2E/DX2 analytically ! ! A26 A(10,15,16) 98.6392 calculate D2E/DX2 analytically ! ! A27 A(10,15,19) 109.3527 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 109.364 calculate D2E/DX2 analytically ! ! A29 A(14,15,19) 118.8689 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 109.3527 calculate D2E/DX2 analytically ! ! A31 A(4,16,13) 111.5769 calculate D2E/DX2 analytically ! ! A32 A(4,16,15) 105.2566 calculate D2E/DX2 analytically ! ! A33 A(4,16,17) 111.5692 calculate D2E/DX2 analytically ! ! A34 A(13,16,15) 112.2587 calculate D2E/DX2 analytically ! ! A35 A(13,16,17) 104.0913 calculate D2E/DX2 analytically ! ! A36 A(15,16,17) 112.2716 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9987 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9944 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0057 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9956 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9956 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0012 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9977 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9987 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0022 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 179.9968 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9968 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -57.9761 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.9981 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 57.9912 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 122.0206 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -0.0014 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -122.0122 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0012 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 179.9987 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,6) -179.9977 calculate D2E/DX2 analytically ! ! D26 D(16,4,5,11) 0.0022 calculate D2E/DX2 analytically ! ! D27 D(3,4,16,13) 122.0122 calculate D2E/DX2 analytically ! ! D28 D(3,4,16,15) 0.0014 calculate D2E/DX2 analytically ! ! D29 D(3,4,16,17) -122.0206 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,13) -57.9912 calculate D2E/DX2 analytically ! ! D31 D(5,4,16,15) 179.9981 calculate D2E/DX2 analytically ! ! D32 D(5,4,16,17) 57.976 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9944 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9987 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0057 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,14) 114.1365 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) 0.002 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,19) -114.1164 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,14) -7.4296 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,16) -121.5641 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,19) 124.3175 calculate D2E/DX2 analytically ! ! D43 D(18,10,15,14) -124.2954 calculate D2E/DX2 analytically ! ! D44 D(18,10,15,16) 121.5701 calculate D2E/DX2 analytically ! ! D45 D(18,10,15,19) 7.4517 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,4) -0.002 calculate D2E/DX2 analytically ! ! D47 D(10,15,16,13) -121.5701 calculate D2E/DX2 analytically ! ! D48 D(10,15,16,17) 121.5641 calculate D2E/DX2 analytically ! ! D49 D(14,15,16,4) -114.1365 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,13) 124.2954 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) 7.4296 calculate D2E/DX2 analytically ! ! D52 D(19,15,16,4) 114.1164 calculate D2E/DX2 analytically ! ! D53 D(19,15,16,13) -7.4517 calculate D2E/DX2 analytically ! ! D54 D(19,15,16,17) -124.3175 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 3.151157 0.697928 -0.273705 2 6 0 1.946199 1.408982 -0.178534 3 6 0 0.745076 0.709589 -0.082643 4 6 0 0.745183 -0.709598 -0.081596 5 6 0 1.946411 -1.408951 -0.176456 6 6 0 3.151261 -0.697858 -0.272676 7 1 0 -0.660816 2.019582 0.905993 8 1 0 4.091673 1.242551 -0.348881 9 1 0 1.951436 2.497396 -0.179737 10 6 0 -0.596946 1.349478 0.023515 11 1 0 1.951812 -2.497365 -0.176054 12 1 0 4.091860 -1.242449 -0.347049 13 1 0 -0.799354 -2.019589 -0.835877 14 8 0 -2.387967 0.000865 1.415933 15 16 0 -1.753159 -0.000046 0.116345 16 6 0 -0.596744 -1.349531 0.025505 17 1 0 -0.660513 -2.018343 0.908971 18 1 0 -0.799658 2.018234 -0.838855 19 8 0 -2.584865 -0.000981 -1.067184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413682 1.393213 0.000000 4 C 2.794055 2.437256 1.419188 0.000000 5 C 2.428952 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428952 2.794055 2.413682 1.402347 7 H 4.203522 2.888869 2.161022 3.224995 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757337 11 H 3.414362 3.906352 3.427753 2.158932 1.088428 12 H 2.157630 3.415017 3.883468 3.399212 2.158651 13 H 4.827782 4.441313 3.225065 2.161160 2.889108 14 O 5.832895 4.828055 3.544571 3.544571 4.828055 15 S 4.969066 3.969580 2.604680 2.604680 3.969580 16 C 4.281165 3.757337 2.460112 1.490554 2.551853 17 H 4.827595 4.441190 3.224995 2.161022 2.888869 18 H 4.203752 2.889108 2.161160 3.225065 4.441313 19 O 5.832669 4.827861 3.544396 3.544396 4.827861 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868969 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 H 2.164773 5.329115 4.312290 4.994763 4.618896 12 H 1.089420 5.899058 2.485001 4.312290 5.370317 13 H 4.203752 4.400933 5.899226 5.329214 3.482834 14 O 5.832895 2.705237 6.829501 5.254451 2.639193 15 S 4.969066 2.428096 5.993542 4.477601 1.779511 16 C 3.815905 3.482856 5.370317 4.618896 2.699009 17 H 4.203522 4.037925 5.899058 5.329115 3.482856 18 H 4.827781 1.750364 4.976633 2.869242 1.109959 19 O 5.832669 3.417319 6.829238 5.254282 2.639164 11 12 13 14 15 11 H 0.000000 12 H 2.486737 0.000000 13 H 2.869242 4.976633 0.000000 14 O 5.254451 6.829501 3.417100 0.000000 15 S 4.477601 5.993542 2.427967 1.446344 0.000000 16 C 2.802371 4.704600 1.109959 2.639193 1.779511 17 H 2.868969 4.976409 1.750364 2.705237 2.428096 18 H 5.329214 5.899226 4.037825 3.417100 2.427967 19 O 5.254282 6.829238 2.704872 2.490912 1.446540 16 17 18 19 16 C 0.000000 17 H 1.109904 0.000000 18 H 3.482834 4.400933 0.000000 19 O 2.639164 3.417319 2.704872 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 -3.112308 -0.697893 0.000001 2 6 0 -1.903610 -1.408967 0.000013 3 6 0 -0.698654 -0.709594 0.000000 4 6 0 -0.698654 0.709594 0.000000 5 6 0 -1.903610 1.408967 0.000013 6 6 0 -3.112308 0.697893 0.000001 7 1 0 0.781068 -2.018963 0.875210 8 1 0 -4.055833 -1.242500 -0.000082 9 1 0 -1.908943 -2.497382 0.000034 10 6 0 0.647550 -1.349505 0.000061 11 1 0 -1.908944 2.497382 0.000034 12 1 0 -4.055833 1.242500 -0.000082 13 1 0 0.781347 2.018912 -0.875153 14 8 0 2.543200 0.000000 1.245328 15 16 0 1.807506 0.000000 0.000071 16 6 0 0.647551 1.349505 0.000061 17 1 0 0.781068 2.018963 0.875210 18 1 0 0.781347 -2.018912 -0.875153 19 8 0 2.542910 0.000000 -1.245585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275188 0.6758338 0.5999858 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 340.9535920594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\cheloprodfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179379 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797111 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848855 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772861 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.924115 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.797111 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772887 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.924259 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.227113 8 H 0.151145 9 H 0.157525 10 C -0.797111 11 H 0.157525 12 H 0.151145 13 H 0.227139 14 O -0.924115 15 S 2.444420 16 C -0.797111 17 H 0.227113 18 H 0.227139 19 O -0.924259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 10 C -0.342860 14 O -0.924115 15 S 2.444420 16 C -0.342860 19 O -0.924259 APT charges: 1 1 C -0.187364 2 C -0.190069 3 C 0.135116 4 C 0.135116 5 C -0.190069 6 C -0.187364 7 H 0.271822 8 H 0.190318 9 H 0.187810 10 C -1.152565 11 H 0.187810 12 H 0.190318 13 H 0.271849 14 O -1.257627 15 S 3.461497 16 C -1.152565 17 H 0.271822 18 H 0.271849 19 O -1.257621 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002955 2 C -0.002259 3 C 0.135116 4 C 0.135116 5 C -0.002259 6 C 0.002955 10 C -0.608894 14 O -1.257627 15 S 3.461497 16 C -0.608894 19 O -1.257621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5822 Y= 0.0000 Z= 0.0020 Tot= 5.5822 N-N= 3.409535920594D+02 E-N=-6.097491922175D+02 KE=-3.445633123544D+01 Exact polarizability: 112.849 0.000 89.451 0.000 0.000 42.433 Approx polarizability: 83.515 0.000 79.040 0.000 0.000 32.956 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 --- -2.8265 -0.9799 -0.0875 -0.0094 0.4708 1.6991 Low frequencies --- 51.5819 127.8420 230.4198 Diagonal vibrational polarizability: 47.8227792 41.0217732 108.7771267 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 -- 51.5818 127.8420 230.4198 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7761 0.0000 12.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 12 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 13 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 14 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 17 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4051 298.7353 299.2856 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.1225 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 2 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 3 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 5 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 6 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 7 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 8 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 11 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 12 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 13 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 17 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 18 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9288 403.9903 450.0195 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.9678 14.2633 151.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 -0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 -0.05 0.00 7 1 0.01 0.30 0.36 0.13 -0.12 -0.12 -0.30 -0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 -0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 11 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 0.08 0.00 12 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 -0.15 0.00 13 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 0.30 -0.17 0.00 14 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.23 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 -0.27 0.00 16 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 -0.13 0.00 17 1 0.01 -0.30 0.36 0.13 0.12 -0.12 0.30 -0.17 0.00 18 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 -0.30 -0.17 0.00 19 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 0.23 0.00 10 11 12 A A A Frequencies -- 454.9639 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6321 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 7 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 11 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 12 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 13 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 14 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 17 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 19 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9466 637.9519 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9854 0.0000 43.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 -0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.16 -0.21 -0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 8 1 -0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 -0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 1 -0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 12 1 -0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 13 1 0.16 0.21 0.02 0.18 0.22 0.15 0.06 0.09 0.06 14 8 0.01 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 17 1 0.16 0.21 -0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 18 1 0.16 -0.21 0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 19 8 0.01 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 38.4310 12.0035 198.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 2 6 0.03 0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 3 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 5 6 0.03 -0.06 0.00 0.05 0.24 0.00 -0.05 0.01 0.00 6 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 7 1 0.26 0.32 0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 8 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 9 1 0.04 0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 10 6 0.15 0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 11 1 0.04 -0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 12 1 0.01 0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 13 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 14 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 15 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 16 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 17 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 18 1 0.26 0.32 -0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 19 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 874.6259 885.0648 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 11.8159 61.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 11 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 12 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 13 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 14 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 17 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2306 956.4805 983.6269 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9718 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 12 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 13 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 14 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 17 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4418 1036.0611 1052.3992 Red. masses -- 15.5988 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 438.4301 93.1826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 3 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 4 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 5 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 6 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.10 0.07 0.05 -0.48 0.00 0.05 0.49 0.02 -0.04 8 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 9 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 10 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 11 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 12 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 -0.12 -0.07 -0.05 0.48 0.00 0.05 0.49 -0.02 0.04 14 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 15 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 16 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 17 1 -0.10 -0.07 0.05 -0.48 0.00 0.05 -0.49 0.02 0.04 18 1 -0.12 0.07 -0.05 0.48 0.00 0.05 -0.49 -0.02 -0.04 19 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2888 1136.9222 1146.4480 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 76.8469 16.4576 7.7238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 2 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 11 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 12 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 13 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 14 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 17 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 18 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 19 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7187 1204.2266 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 627.7310 130.6438 29.9622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 7 1 0.33 0.26 0.10 0.18 0.34 0.26 0.19 0.34 0.27 8 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 10 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 11 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 12 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 13 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 14 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 17 1 0.33 -0.26 0.10 -0.18 0.34 -0.26 0.19 -0.34 0.27 18 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 19 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2356 1232.4375 1246.4579 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 55.8758 119.5484 291.7935 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 2 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 4 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 5 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 6 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 7 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.21 -0.26 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 10 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 11 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 12 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.21 0.26 0.00 13 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 0.39 0.09 0.15 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 16 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 17 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 0.39 0.09 -0.15 18 1 0.39 -0.14 0.18 0.14 -0.16 0.16 0.39 -0.09 0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0961 1288.6222 1374.3369 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 51.9259 0.2384 58.1376 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 2 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 3 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 4 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 5 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 8 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 11 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 12 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 13 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 14 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 15 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 17 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 18 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1498.3638 1519.2199 1642.0488 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.2101 78.3742 0.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 0.00 2 6 -0.07 0.19 0.00 0.23 0.01 0.00 -0.07 -0.21 0.00 3 6 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 0.00 4 6 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 0.00 5 6 0.07 0.19 0.00 0.23 -0.01 0.00 -0.07 0.21 0.00 6 6 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 0.00 7 1 -0.05 -0.03 -0.01 0.13 -0.02 -0.02 0.09 0.02 -0.02 8 1 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 0.00 9 1 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 0.00 10 6 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 0.00 11 1 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 0.00 12 1 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 0.00 13 1 0.05 -0.03 -0.01 0.13 0.02 0.02 0.09 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 0.00 17 1 0.05 -0.03 0.01 0.13 0.02 -0.02 0.09 -0.02 -0.02 18 1 -0.05 -0.03 0.01 0.13 -0.02 0.02 0.09 0.02 0.02 19 8 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 -- 1660.0085 2657.8711 2659.1747 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.6594 0.0004 326.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.02 0.03 -0.07 0.32 -0.38 -0.07 0.32 -0.38 8 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 11 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.02 0.03 -0.07 -0.32 0.38 0.07 0.32 -0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 17 1 -0.03 0.02 -0.03 0.07 0.32 0.38 -0.07 -0.32 -0.38 18 1 0.03 0.02 -0.03 0.07 -0.32 -0.38 0.07 -0.32 -0.38 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0805 2745.4389 2747.2007 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.3819 24.1867 4.3540 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 0.04 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 1 0.06 -0.29 0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 8 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 11 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 12 1 0.06 -0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 13 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 17 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 0.01 0.05 0.06 18 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8326 2758.3001 2767.5533 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.7026 331.1387 81.6016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 7 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 8 1 0.45 0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 9 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 12 1 0.45 -0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 13 1 0.01 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.01 0.05 0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 18 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036722670.391963007.97329 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46746 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752528 -107.651674 Total V=0 0.786101D+16 15.895478 36.600692 Vib (Bot) 0.240894D-60 -60.618173 -139.578502 Vib (Bot) 1 0.400705D+01 0.602825 1.388055 Vib (Bot) 2 0.159552D+01 0.202903 0.467202 Vib (Bot) 3 0.854624D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550224 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375403D+00 -0.425503 -0.979756 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107111D+03 2.029833 4.673863 Vib (V=0) 1 0.453812D+01 0.656876 1.512514 Vib (V=0) 2 0.217203D+01 0.336866 0.775664 Vib (V=0) 3 0.149014D+01 0.173228 0.398872 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269906 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003381 0.000004597 -0.000005002 2 6 0.000004683 0.000000240 0.000000157 3 6 -0.000001266 0.000000218 -0.000001904 4 6 -0.000001253 -0.000000254 -0.000001900 5 6 0.000004650 -0.000000196 0.000000159 6 6 -0.000003395 -0.000004603 -0.000004980 7 1 -0.000008081 0.000006165 0.000009629 8 1 -0.000000256 -0.000000494 0.000003340 9 1 -0.000000343 -0.000000341 -0.000000805 10 6 -0.000000669 -0.000001458 -0.000009984 11 1 -0.000000346 0.000000322 -0.000000807 12 1 -0.000000243 0.000000494 0.000003334 13 1 0.000008854 0.000005511 0.000006982 14 8 -0.000031362 0.000000051 0.000070251 15 16 -0.000007300 -0.000000103 -0.000145748 16 6 -0.000000648 0.000001438 -0.000009998 17 1 -0.000008075 -0.000006150 0.000009646 18 1 0.000008850 -0.000005494 0.000006993 19 8 0.000039581 0.000000057 0.000070636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145748 RMS 0.000024736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080550 RMS 0.000011022 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007797 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09741 0.00001 0.00000 0.00005 0.00005 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R16 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R17 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R18 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R19 2.73356 -0.00008 0.00000 -0.00019 -0.00019 2.73338 R20 2.09741 0.00001 0.00000 0.00005 0.00005 2.09747 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A3 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A6 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A14 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A15 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A18 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A19 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A22 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A26 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A27 1.90857 0.00000 0.00000 0.00011 0.00011 1.90867 A28 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A29 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 A30 1.90857 0.00000 0.00000 0.00011 0.00011 1.90867 A31 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A32 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A33 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A34 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A35 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A36 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D3 3.14150 0.00000 0.00000 0.00010 0.00010 3.14159 D4 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D11 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D12 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D15 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D18 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D19 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D20 2.12966 0.00000 0.00000 -0.00007 -0.00007 2.12959 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D23 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D24 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D25 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D26 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D27 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D30 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D31 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D32 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14159 D35 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D36 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D37 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D38 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D39 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D40 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D41 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D42 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D43 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D44 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D45 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 D46 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D47 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D48 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D49 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D50 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D51 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D52 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D53 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D54 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.221370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,16) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,18) 1.11 -DE/DX = 0.0 ! ! R16 R(13,16) 1.11 -DE/DX = 0.0 ! ! R17 R(14,15) 1.4463 -DE/DX = 0.0001 ! ! R18 R(15,16) 1.7795 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4465 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,16) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,16) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.5381 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5692 -DE/DX = 0.0 ! ! A20 A(3,10,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.5769 -DE/DX = 0.0 ! ! A22 A(7,10,15) 112.2716 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,10,18) 112.2587 -DE/DX = 0.0 ! ! A25 A(10,15,14) 109.364 -DE/DX = 0.0 ! ! A26 A(10,15,16) 98.6392 -DE/DX = 0.0 ! ! A27 A(10,15,19) 109.3527 -DE/DX = 0.0 ! ! A28 A(14,15,16) 109.364 -DE/DX = 0.0 ! ! A29 A(14,15,19) 118.8689 -DE/DX = 0.0 ! ! A30 A(16,15,19) 109.3527 -DE/DX = 0.0 ! ! A31 A(4,16,13) 111.5769 -DE/DX = 0.0 ! ! A32 A(4,16,15) 105.2566 -DE/DX = 0.0 ! ! A33 A(4,16,17) 111.5692 -DE/DX = 0.0 ! ! A34 A(13,16,15) 112.2587 -DE/DX = 0.0 ! ! A35 A(13,16,17) 104.0913 -DE/DX = 0.0 ! ! A36 A(15,16,17) 112.2716 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9987 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9944 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0057 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -180.0044 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9956 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9977 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0013 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -180.0032 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0032 -DE/DX = 0.0 ! ! D16 D(10,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9761 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 180.0019 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 57.9912 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0206 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -0.0014 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -122.0122 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 179.9987 -DE/DX = 0.0 ! ! D25 D(16,4,5,6) 180.0023 -DE/DX = 0.0 ! ! D26 D(16,4,5,11) 0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,16,13) 122.0122 -DE/DX = 0.0 ! ! D28 D(3,4,16,15) 0.0014 -DE/DX = 0.0 ! ! D29 D(3,4,16,17) -122.0206 -DE/DX = 0.0 ! ! D30 D(5,4,16,13) -57.9912 -DE/DX = 0.0 ! ! D31 D(5,4,16,15) -180.0019 -DE/DX = 0.0 ! ! D32 D(5,4,16,17) 57.976 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0056 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0013 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0057 -DE/DX = 0.0 ! ! D37 D(3,10,15,14) 114.1365 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) 0.002 -DE/DX = 0.0 ! ! D39 D(3,10,15,19) -114.1164 -DE/DX = 0.0 ! ! D40 D(7,10,15,14) -7.4296 -DE/DX = 0.0 ! ! D41 D(7,10,15,16) -121.5641 -DE/DX = 0.0 ! ! D42 D(7,10,15,19) 124.3175 -DE/DX = 0.0 ! ! D43 D(18,10,15,14) -124.2954 -DE/DX = 0.0 ! ! D44 D(18,10,15,16) 121.5701 -DE/DX = 0.0 ! ! D45 D(18,10,15,19) 7.4517 -DE/DX = 0.0 ! ! D46 D(10,15,16,4) -0.002 -DE/DX = 0.0 ! ! D47 D(10,15,16,13) -121.5701 -DE/DX = 0.0 ! ! D48 D(10,15,16,17) 121.5641 -DE/DX = 0.0 ! ! D49 D(14,15,16,4) -114.1365 -DE/DX = 0.0 ! ! D50 D(14,15,16,13) 124.2954 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) 7.4296 -DE/DX = 0.0 ! ! D52 D(19,15,16,4) 114.1164 -DE/DX = 0.0 ! ! D53 D(19,15,16,13) -7.4517 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:22:09 2017.