Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7512. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.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 -6.6434 -0.09367 0.00026 C -5.2706 -0.09367 0.00026 C -4.54866 1.13145 0.00026 C -5.26653 2.35531 0.00063 C -6.68795 2.32594 0.00079 C -7.35945 1.12797 0.0005 H -2.80163 0.61819 -0.86281 H -7.20413 -1.04002 0.00018 H -4.70581 -1.038 0.00004 C -3.12693 1.16099 0. C -4.54378 3.58004 0.00075 H -7.23519 3.2804 0.00087 H -8.45909 1.1016 0.0006 H -4.85753 4.12959 0.86357 S -2.45491 2.35822 0.00002 O -3.17092 3.58011 0.00048 O -0.78539 2.3984 -0.00026 H -2.80131 0.61799 0.86256 H -4.85787 4.12995 -0.86171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,18) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.3729 estimate D2E/DX2 ! ! R18 R(11,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,18) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,18) 107.4624 estimate D2E/DX2 ! ! A24 A(15,10,18) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,16) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,19) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,16) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,19) 107.454 estimate D2E/DX2 ! ! A30 A(16,11,19) 107.0591 estimate D2E/DX2 ! ! A31 A(10,15,16) 120.3239 estimate D2E/DX2 ! ! A32 A(10,15,17) 120.685 estimate D2E/DX2 ! ! A33 A(16,15,17) 118.991 estimate D2E/DX2 ! ! A34 A(11,16,15) 120.3669 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 179.9987 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -57.5034 estimate D2E/DX2 ! ! D41 D(18,10,15,16) -122.4894 estimate D2E/DX2 ! ! D42 D(18,10,15,17) 57.5009 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 122.5114 estimate D2E/DX2 ! ! D45 D(19,11,16,15) -122.5059 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -0.0078 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -179.9982 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.643401 -0.093673 0.000263 2 6 0 -5.270600 -0.093673 0.000263 3 6 0 -4.548662 1.131448 0.000263 4 6 0 -5.266532 2.355314 0.000633 5 6 0 -6.687948 2.325941 0.000787 6 6 0 -7.359453 1.127966 0.000497 7 1 0 -2.801635 0.618190 -0.862813 8 1 0 -7.204132 -1.040019 0.000183 9 1 0 -4.705811 -1.037995 0.000035 10 6 0 -3.126935 1.160991 0.000000 11 6 0 -4.543782 3.580040 0.000748 12 1 0 -7.235189 3.280397 0.000869 13 1 0 -8.459090 1.101599 0.000599 14 1 0 -4.857531 4.129588 0.863568 15 16 0 -2.454909 2.358216 0.000016 16 8 0 -3.170921 3.580108 0.000475 17 8 0 -0.785392 2.398396 -0.000260 18 1 0 -2.801311 0.617985 0.862563 19 1 0 -4.857874 4.129952 -0.861715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 S 4.853373 3.733614 2.426677 2.811625 4.233162 16 O 5.055174 4.231468 2.809645 2.427284 3.733954 17 O 6.366056 5.131033 3.970813 4.481347 5.903000 18 H 4.001459 2.710610 2.015053 3.136646 4.331941 19 H 4.665847 4.330400 3.135227 2.014941 2.710634 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001780 4.420070 5.742543 5.241433 3.543061 15 S 5.056488 1.972912 5.839788 4.074409 1.372941 16 O 4.853535 3.107185 6.132892 4.866494 2.419517 17 O 6.695690 2.824600 7.281684 5.213297 2.648395 18 H 4.666893 1.725376 4.783044 2.667085 1.070000 19 H 4.001653 4.069471 5.742508 5.241509 3.543083 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 S 2.419968 4.868418 6.134271 3.107422 0.000000 16 O 1.372861 4.075304 5.840183 1.972691 1.416225 17 O 3.939768 6.509823 7.782501 4.508385 1.670000 18 H 3.542978 5.243112 5.743459 4.069323 1.972912 19 H 1.070000 2.667850 4.783646 1.725283 3.107390 16 17 18 19 16 O 0.000000 17 O 2.662177 0.000000 18 H 3.107085 2.824581 0.000000 19 H 1.972691 4.508381 4.420011 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911611 -1.075638 -0.000058 2 6 0 -1.617144 -1.532737 0.000168 3 6 0 -0.528475 -0.617906 0.000060 4 6 0 -0.797874 0.775152 0.000086 5 6 0 -2.147962 1.220741 0.000012 6 6 0 -3.180037 0.314714 -0.000167 7 1 0 0.948045 -1.683778 -0.862635 8 1 0 -3.755448 -1.781278 -0.000055 9 1 0 -1.399012 -2.611231 0.000207 10 6 0 0.821962 -1.063438 0.000025 11 6 0 0.291429 1.689340 0.000093 12 1 0 -2.346173 2.302948 -0.000173 13 1 0 -4.225706 0.655996 -0.000241 14 1 0 0.178484 2.312196 0.862760 15 16 0 1.854279 -0.158292 -0.000070 16 8 0 1.585975 1.232285 0.000045 17 8 0 3.441908 -0.676300 -0.000079 18 1 0 0.948121 -1.683683 0.862742 19 1 0 0.178443 2.312259 -0.862523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6810526 0.7081257 0.5639223 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 345.3145098017 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) = 0.221441768335 A.U. after 24 cycles NFock= 23 Conv=0.71D-08 -V/T= 1.0064 ********************************************************************** 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 -- -1.26133 -1.14449 -1.11646 -1.03529 -0.98378 Alpha occ. eigenvalues -- -0.90800 -0.89663 -0.82667 -0.80017 -0.69742 Alpha occ. eigenvalues -- -0.68010 -0.67224 -0.64695 -0.59594 -0.59379 Alpha occ. eigenvalues -- -0.57721 -0.54925 -0.54533 -0.50800 -0.50558 Alpha occ. eigenvalues -- -0.48736 -0.46217 -0.44867 -0.44019 -0.38014 Alpha occ. eigenvalues -- -0.35833 -0.35070 -0.34412 -0.23651 Alpha virt. eigenvalues -- -0.01823 -0.01079 -0.00723 0.05313 0.07188 Alpha virt. eigenvalues -- 0.07785 0.11945 0.12184 0.14407 0.14631 Alpha virt. eigenvalues -- 0.14973 0.15398 0.15663 0.16033 0.17206 Alpha virt. eigenvalues -- 0.18386 0.18878 0.19137 0.19373 0.20322 Alpha virt. eigenvalues -- 0.20405 0.20744 0.21648 0.29618 0.32914 Alpha virt. eigenvalues -- 0.33785 0.35412 0.36713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126742 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900806 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.066831 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140465 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.724451 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847673 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.849238 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844175 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846226 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848198 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.664933 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.434628 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.801531 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.724461 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848195 Mulliken charges: 1 1 C -0.126742 2 C -0.194890 3 C 0.099194 4 C -0.066831 5 C -0.152413 6 C -0.140465 7 H 0.275549 8 H 0.152327 9 H 0.156320 10 C -0.849238 11 C -0.140465 12 H 0.155825 13 H 0.153774 14 H 0.151802 15 S 1.335067 16 O -0.434628 17 O -0.801531 18 H 0.275539 19 H 0.151805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025585 2 C -0.038569 3 C 0.099194 4 C -0.066831 5 C 0.003412 6 C 0.013309 10 C -0.298150 11 C 0.163142 15 S 1.335067 16 O -0.434628 17 O -0.801531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4406 Y= -0.3775 Z= 0.0003 Tot= 7.4502 N-N= 3.453145098017D+02 E-N=-6.173368873538D+02 KE=-3.474361333476D+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 -0.018202610 0.000639030 0.000013258 2 6 0.019522192 0.001257960 -0.000026459 3 6 -0.099858869 -0.001478842 0.000034122 4 6 -0.027348860 -0.079738930 -0.000016066 5 6 0.011767726 0.014530515 -0.000021985 6 6 -0.008099653 -0.015640330 0.000013899 7 1 0.015056663 -0.043731944 -0.037994347 8 1 0.002561612 0.004158426 -0.000002343 9 1 -0.003500340 0.003957578 0.000005799 10 6 -0.133729458 -0.318173591 0.000001839 11 6 -0.054269744 0.070797994 0.000032613 12 1 0.001922439 -0.004501900 0.000008849 13 1 0.004878386 0.000145288 -0.000005266 14 1 -0.004930719 0.021938191 0.023048727 15 16 0.415574037 0.297353753 -0.000089868 16 8 -0.024827501 0.091961666 0.000032296 17 8 -0.106647317 -0.021677415 0.000024779 18 1 0.015069441 -0.043745926 0.037977647 19 1 -0.004937426 0.021948478 -0.023037492 ------------------------------------------------------------------- Cartesian Forces: Max 0.415574037 RMS 0.087550199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.419441485 RMS 0.050850105 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02380 Eigenvalues --- 0.04481 0.05347 0.05801 0.06345 0.08098 Eigenvalues --- 0.08326 0.12391 0.12799 0.12927 0.13355 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22498 0.23258 0.23975 0.24556 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38145 Eigenvalues --- 0.39757 0.39821 0.40354 0.41523 0.42256 Eigenvalues --- 0.42748 0.48483 0.49241 0.49801 1.07492 Eigenvalues --- 1.34325 RFO step: Lambda=-2.22090946D-01 EMin= 1.80443303D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.04079368 RMS(Int)= 0.00037896 Iteration 2 RMS(Cart)= 0.00053873 RMS(Int)= 0.00012749 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00844 0.00000 0.00902 0.00904 2.60326 R2 2.67590 -0.01184 0.00000 -0.00909 -0.00905 2.66685 R3 2.07869 -0.00488 0.00000 -0.00546 -0.00546 2.07323 R4 2.68721 -0.00430 0.00000 -0.00442 -0.00444 2.68277 R5 2.07933 -0.00519 0.00000 -0.00581 -0.00581 2.07352 R6 2.68127 0.03190 0.00000 0.01438 0.01414 2.69542 R7 2.68725 0.09276 0.00000 0.09495 0.09496 2.78221 R8 2.68666 -0.00335 0.00000 -0.00520 -0.00523 2.68143 R9 2.68735 0.10804 0.00000 0.08614 0.08593 2.77328 R10 2.59524 0.01033 0.00000 0.00917 0.00919 2.60442 R11 2.07909 -0.00486 0.00000 -0.00544 -0.00544 2.07366 R12 2.07861 -0.00488 0.00000 -0.00546 -0.00546 2.07315 R13 2.02201 0.05740 0.00000 0.06034 0.06034 2.08235 R14 2.59448 0.41944 0.00000 0.16847 0.16868 2.76316 R15 2.02201 0.05740 0.00000 0.06034 0.06034 2.08235 R16 2.02201 0.03130 0.00000 0.03290 0.03290 2.05491 R17 2.59433 0.08698 0.00000 0.07083 0.07082 2.66515 R18 2.02201 0.03130 0.00000 0.03290 0.03290 2.05491 R19 2.67628 0.13822 0.00000 0.07077 0.07096 2.74724 R20 3.15584 -0.10714 0.00000 -0.10803 -0.10803 3.04781 A1 2.10096 -0.00205 0.00000 -0.00239 -0.00238 2.09858 A2 2.10570 0.00094 0.00000 0.00105 0.00105 2.10675 A3 2.07652 0.00111 0.00000 0.00134 0.00133 2.07786 A4 2.10330 0.00546 0.00000 0.00454 0.00449 2.10778 A5 2.10981 -0.00374 0.00000 -0.00392 -0.00390 2.10591 A6 2.07008 -0.00172 0.00000 -0.00062 -0.00059 2.06949 A7 2.07862 0.00009 0.00000 -0.00117 -0.00116 2.07746 A8 2.12407 -0.02394 0.00000 -0.01952 -0.01932 2.10475 A9 2.08050 0.02385 0.00000 0.02069 0.02048 2.10098 A10 2.08061 -0.01465 0.00000 -0.00653 -0.00642 2.07419 A11 2.07798 0.05542 0.00000 0.03062 0.03020 2.10818 A12 2.12459 -0.04077 0.00000 -0.02409 -0.02378 2.10081 A13 2.10235 0.01072 0.00000 0.00696 0.00688 2.10924 A14 2.07073 -0.00476 0.00000 -0.00251 -0.00247 2.06826 A15 2.11010 -0.00595 0.00000 -0.00445 -0.00441 2.10569 A16 2.10053 0.00043 0.00000 -0.00140 -0.00141 2.09912 A17 2.07699 -0.00019 0.00000 0.00075 0.00075 2.07774 A18 2.10566 -0.00025 0.00000 0.00065 0.00066 2.10632 A19 1.86875 0.00833 0.00000 -0.00096 -0.00083 1.86792 A20 2.10307 -0.04736 0.00000 -0.03004 -0.02973 2.07334 A21 1.86875 0.00832 0.00000 -0.00097 -0.00084 1.86791 A22 1.86875 0.02287 0.00000 0.02597 0.02583 1.89458 A23 1.87557 -0.01376 0.00000 -0.02120 -0.02148 1.85409 A24 1.86875 0.02288 0.00000 0.02598 0.02584 1.89459 A25 1.86853 0.00583 0.00000 0.02078 0.02075 1.88929 A26 2.10398 0.00303 0.00000 -0.03527 -0.03549 2.06848 A27 1.86853 0.00584 0.00000 0.02078 0.02076 1.88929 A28 1.86853 -0.00585 0.00000 0.00133 0.00156 1.87009 A29 1.87543 -0.00384 0.00000 -0.00753 -0.00781 1.86761 A30 1.86853 -0.00586 0.00000 0.00132 0.00155 1.87008 A31 2.10005 -0.05395 0.00000 -0.02752 -0.02716 2.07289 A32 2.10635 -0.00317 0.00000 -0.02614 -0.02632 2.08003 A33 2.07679 0.05712 0.00000 0.05366 0.05348 2.13027 A34 2.10080 0.01900 0.00000 0.04152 0.04170 2.14250 D1 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D2 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D3 3.14151 0.00000 0.00000 0.00001 0.00001 3.14151 D4 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D6 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14149 D7 3.14144 0.00000 0.00000 0.00001 0.00001 3.14144 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 0.00030 -0.00001 0.00000 -0.00002 -0.00002 0.00028 D10 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D14 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D15 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 1.00361 -0.00391 0.00000 -0.01268 -0.01274 0.99087 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 -1.00359 0.00391 0.00000 0.01267 0.01273 -0.99086 D20 -2.13806 -0.00391 0.00000 -0.01267 -0.01273 -2.15080 D21 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D22 2.13792 0.00391 0.00000 0.01267 0.01273 2.15065 D23 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D24 -3.14138 -0.00001 0.00000 -0.00001 -0.00001 -3.14139 D25 3.14145 0.00001 0.00000 0.00002 0.00002 3.14146 D26 0.00014 0.00000 0.00000 0.00000 0.00000 0.00013 D27 -2.13815 0.00060 0.00000 0.00567 0.00589 -2.13226 D28 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D29 2.13820 -0.00059 0.00000 -0.00566 -0.00588 2.13232 D30 1.00352 0.00059 0.00000 0.00567 0.00588 1.00940 D31 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D32 -1.00331 -0.00060 0.00000 -0.00567 -0.00589 -1.00920 D33 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D34 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D35 3.14149 0.00000 0.00000 0.00001 0.00001 3.14149 D36 -0.00027 0.00001 0.00000 0.00002 0.00002 -0.00025 D37 0.00015 0.00000 0.00000 0.00001 0.00001 0.00015 D38 3.14157 -0.00001 0.00000 -0.00002 -0.00002 3.14156 D39 2.13814 -0.00310 0.00000 -0.00031 -0.00051 2.13762 D40 -1.00362 -0.00311 0.00000 -0.00033 -0.00054 -1.00416 D41 -2.13784 0.00311 0.00000 0.00032 0.00053 -2.13732 D42 1.00358 0.00310 0.00000 0.00030 0.00050 1.00408 D43 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D44 2.13823 0.00504 0.00000 0.00370 0.00375 2.14198 D45 -2.13813 -0.00503 0.00000 -0.00370 -0.00375 -2.14188 D46 -0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D47 -3.14156 0.00001 0.00000 0.00002 0.00002 -3.14154 Item Value Threshold Converged? Maximum Force 0.419441 0.000450 NO RMS Force 0.050850 0.000300 NO Maximum Displacement 0.149100 0.001800 NO RMS Displacement 0.040766 0.001200 NO Predicted change in Energy=-1.054468D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.662092 -0.102286 0.000267 2 6 0 -5.284506 -0.100722 0.000254 3 6 0 -4.559667 1.119952 0.000258 4 6 0 -5.278627 2.351853 0.000628 5 6 0 -6.697140 2.316532 0.000780 6 6 0 -7.374208 1.116108 0.000503 7 1 0 -2.766034 0.539296 -0.881522 8 1 0 -7.221266 -1.046197 0.000190 9 1 0 -4.723898 -1.043958 0.000029 10 6 0 -3.087387 1.117162 -0.000015 11 6 0 -4.568456 3.636134 0.000762 12 1 0 -7.244627 3.267528 0.000872 13 1 0 -8.471009 1.091999 0.000609 14 1 0 -4.884715 4.200021 0.875104 15 16 0 -2.380681 2.397238 -0.000002 16 8 0 -3.158157 3.625651 0.000478 17 8 0 -0.767867 2.404975 -0.000248 18 1 0 -2.765715 0.539085 0.881237 19 1 0 -4.885058 4.200397 -0.873213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377586 0.000000 3 C 2.431884 1.419662 0.000000 4 C 2.817228 2.452582 1.426353 0.000000 5 C 2.419072 2.799759 2.449611 1.418953 0.000000 6 C 1.411238 2.418166 2.814544 2.432802 1.378201 7 H 4.045793 2.744058 2.081301 3.221284 4.403478 8 H 1.097107 2.155217 3.431664 3.914152 3.403330 9 H 2.154841 1.097258 2.170133 3.440822 3.896996 10 C 3.776979 2.512086 1.472282 2.515153 3.803789 11 C 4.284752 3.804842 2.516197 1.467556 2.504525 12 H 3.419795 3.897074 3.438182 2.168783 1.097331 13 H 2.167602 3.402408 3.911442 3.431987 2.155479 14 H 4.736481 4.406993 3.218359 2.082210 2.756240 15 S 4.957630 3.830405 2.525754 2.898301 4.317213 16 O 5.116158 4.290364 2.871020 2.473652 3.773354 17 O 6.405329 5.165128 4.003627 4.511072 5.929933 18 H 4.045889 2.744047 2.081296 3.221230 4.403479 19 H 4.736444 4.407055 3.218380 2.082213 2.756167 6 7 8 9 10 6 C 0.000000 7 H 4.727149 0.000000 8 H 2.167707 4.810436 0.000000 9 H 3.419068 2.667781 2.497369 0.000000 10 C 4.286821 1.101930 4.665734 2.710831 0.000000 11 C 3.771309 3.690197 5.381600 4.682672 2.922120 12 H 2.155320 5.317862 4.313788 4.994296 4.680461 13 H 1.097066 5.799170 2.476638 4.313137 5.383681 14 H 4.058697 4.579896 5.809281 5.318922 3.674267 15 S 5.155250 2.092253 5.940413 4.163231 1.462200 16 O 4.906413 3.233770 6.191528 4.925118 2.509487 17 O 6.730892 2.872294 7.318261 5.248363 2.653043 18 H 4.727246 1.762759 4.810541 2.667777 1.101931 19 H 4.058582 4.230129 5.809256 5.319002 3.674294 11 12 13 14 15 11 C 0.000000 12 H 2.701437 0.000000 13 H 4.658599 2.497387 0.000000 14 H 1.087411 2.683842 4.825562 0.000000 15 S 2.514204 4.941191 6.228622 3.207182 0.000000 16 O 1.410338 4.102132 5.886067 2.018880 1.453776 17 O 3.995025 6.533943 7.814237 4.575682 1.612833 18 H 3.690098 5.317903 5.799276 4.229970 2.092263 19 H 1.087411 2.683623 4.825428 1.748317 3.207145 16 17 18 19 16 O 0.000000 17 O 2.683940 0.000000 18 H 3.233672 2.872274 0.000000 19 H 2.018875 4.575682 4.579838 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948846 -1.073147 -0.000054 2 6 0 -1.650696 -1.534180 0.000160 3 6 0 -0.558104 -0.627713 0.000058 4 6 0 -0.821739 0.774064 0.000082 5 6 0 -2.169774 1.217040 0.000007 6 6 0 -3.210568 0.313610 -0.000160 7 1 0 0.936553 -1.777056 -0.881319 8 1 0 -3.792469 -1.774534 -0.000048 9 1 0 -1.439307 -2.610883 0.000202 10 6 0 0.827781 -1.124640 0.000027 11 6 0 0.278391 1.745370 0.000095 12 1 0 -2.366198 2.296648 -0.000168 13 1 0 -4.251801 0.659136 -0.000230 14 1 0 0.169725 2.382906 0.874281 15 16 0 1.923235 -0.156132 -0.000080 16 8 0 1.603311 1.262006 0.000045 17 8 0 3.445033 -0.690324 -0.000062 18 1 0 0.936619 -1.776958 0.881440 19 1 0 0.169691 2.382975 -0.874036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5882300 0.6901468 0.5485345 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 342.0431786539 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000504 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108975879112 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0032 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 -0.014058201 0.001134498 0.000012559 2 6 0.019102951 0.004140158 -0.000024701 3 6 -0.048086895 0.010437741 0.000025438 4 6 -0.001536466 -0.047430945 -0.000014391 5 6 0.013063243 0.012751253 -0.000020924 6 6 -0.005988472 -0.012239430 0.000013502 7 1 0.006269360 -0.023956444 -0.015696848 8 1 0.002277690 0.002848392 -0.000002439 9 1 -0.002739387 0.002749073 0.000005022 10 6 -0.108850121 -0.219750465 0.000010736 11 6 -0.037176604 0.035901321 0.000022946 12 1 0.001048212 -0.003325559 0.000008333 13 1 0.003605107 0.000545255 -0.000004856 14 1 -0.000495616 0.010958880 0.012154052 15 16 0.311304640 0.204117455 -0.000077775 16 8 -0.049360588 0.055112814 0.000027841 17 8 -0.094154793 -0.020994517 0.000022969 18 1 0.006274103 -0.023963859 0.015687805 19 1 -0.000498163 0.010964378 -0.012149271 ------------------------------------------------------------------- Cartesian Forces: Max 0.311304640 RMS 0.062722791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.274745219 RMS 0.033141934 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.05D-01 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0392D-01 Trust test= 1.07D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07431539 RMS(Int)= 0.01353062 Iteration 2 RMS(Cart)= 0.01831348 RMS(Int)= 0.00073095 Iteration 3 RMS(Cart)= 0.00012041 RMS(Int)= 0.00072662 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00072662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60326 0.00646 0.01809 0.00000 0.01823 2.62149 R2 2.66685 -0.00933 -0.01810 0.00000 -0.01785 2.64900 R3 2.07323 -0.00361 -0.01092 0.00000 -0.01092 2.06231 R4 2.68277 -0.00779 -0.00888 0.00000 -0.00897 2.67380 R5 2.07352 -0.00376 -0.01162 0.00000 -0.01162 2.06190 R6 2.69542 0.00801 0.02829 0.00000 0.02700 2.72241 R7 2.78221 0.03366 0.18991 0.00000 0.18987 2.97208 R8 2.68143 -0.00654 -0.01046 0.00000 -0.01059 2.67084 R9 2.77328 0.04707 0.17186 0.00000 0.17076 2.94404 R10 2.60442 0.00727 0.01837 0.00000 0.01847 2.62289 R11 2.07366 -0.00341 -0.01087 0.00000 -0.01087 2.06278 R12 2.07315 -0.00362 -0.01091 0.00000 -0.01091 2.06224 R13 2.08235 0.02695 0.12068 0.00000 0.12068 2.20302 R14 2.76316 0.27475 0.33735 0.00000 0.33843 3.10159 R15 2.08235 0.02695 0.12068 0.00000 0.12068 2.20303 R16 2.05491 0.01560 0.06580 0.00000 0.06580 2.12071 R17 2.66515 0.03790 0.14164 0.00000 0.14166 2.80681 R18 2.05491 0.01560 0.06580 0.00000 0.06580 2.12071 R19 2.74724 0.09649 0.14192 0.00000 0.14290 2.89014 R20 3.04781 -0.09425 -0.21606 0.00000 -0.21606 2.83175 A1 2.09858 -0.00276 -0.00476 0.00000 -0.00472 2.09387 A2 2.10675 0.00086 0.00209 0.00000 0.00207 2.10882 A3 2.07786 0.00191 0.00266 0.00000 0.00264 2.08050 A4 2.10778 0.00335 0.00897 0.00000 0.00867 2.11645 A5 2.10591 -0.00266 -0.00779 0.00000 -0.00764 2.09827 A6 2.06949 -0.00069 -0.00118 0.00000 -0.00103 2.06846 A7 2.07746 0.00159 -0.00232 0.00000 -0.00224 2.07521 A8 2.10475 -0.02096 -0.03864 0.00000 -0.03750 2.06725 A9 2.10098 0.01937 0.04096 0.00000 0.03974 2.14072 A10 2.07419 -0.00718 -0.01285 0.00000 -0.01225 2.06194 A11 2.10818 0.03747 0.06040 0.00000 0.05807 2.16625 A12 2.10081 -0.03029 -0.04755 0.00000 -0.04582 2.05500 A13 2.10924 0.00652 0.01377 0.00000 0.01337 2.12261 A14 2.06826 -0.00248 -0.00494 0.00000 -0.00474 2.06352 A15 2.10569 -0.00404 -0.00883 0.00000 -0.00863 2.09706 A16 2.09912 -0.00152 -0.00282 0.00000 -0.00282 2.09630 A17 2.07774 0.00124 0.00150 0.00000 0.00151 2.07925 A18 2.10632 0.00028 0.00131 0.00000 0.00132 2.10764 A19 1.86792 0.00499 -0.00166 0.00000 -0.00086 1.86706 A20 2.07334 -0.02836 -0.05945 0.00000 -0.05761 2.01573 A21 1.86791 0.00498 -0.00168 0.00000 -0.00087 1.86704 A22 1.89458 0.01438 0.05166 0.00000 0.05078 1.94536 A23 1.85409 -0.00956 -0.04296 0.00000 -0.04457 1.80952 A24 1.89459 0.01439 0.05168 0.00000 0.05081 1.94540 A25 1.88929 0.00424 0.04150 0.00000 0.04124 1.93052 A26 2.06848 0.00077 -0.07099 0.00000 -0.07215 1.99633 A27 1.88929 0.00424 0.04151 0.00000 0.04125 1.93054 A28 1.87009 -0.00415 0.00311 0.00000 0.00451 1.87460 A29 1.86761 -0.00131 -0.01562 0.00000 -0.01728 1.85033 A30 1.87008 -0.00415 0.00310 0.00000 0.00450 1.87458 A31 2.07289 -0.04551 -0.05433 0.00000 -0.05233 2.02056 A32 2.08003 -0.00855 -0.05264 0.00000 -0.05364 2.02640 A33 2.13027 0.05406 0.10696 0.00000 0.10596 2.23623 A34 2.14250 0.01626 0.08340 0.00000 0.08428 2.22678 D1 -0.00018 0.00000 0.00002 0.00000 0.00002 -0.00015 D2 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D3 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 D4 0.00015 0.00000 -0.00002 0.00000 -0.00002 0.00012 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D6 -3.14149 0.00000 -0.00001 0.00000 -0.00001 -3.14150 D7 3.14144 0.00000 0.00002 0.00000 0.00002 3.14146 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00028 -0.00001 -0.00003 0.00000 -0.00003 0.00025 D10 -3.14139 0.00000 -0.00002 0.00000 -0.00002 -3.14141 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D13 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D14 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D15 3.14151 0.00000 0.00001 0.00000 0.00001 3.14152 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 0.99087 -0.00314 -0.02547 0.00000 -0.02580 0.96507 D18 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D19 -0.99086 0.00314 0.02546 0.00000 0.02579 -0.96507 D20 -2.15080 -0.00314 -0.02547 0.00000 -0.02580 -2.17659 D21 -0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00009 D22 2.15065 0.00314 0.02547 0.00000 0.02580 2.17645 D23 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D24 -3.14139 -0.00001 -0.00002 0.00000 -0.00002 -3.14142 D25 3.14146 0.00001 0.00003 0.00000 0.00003 3.14149 D26 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D27 -2.13226 0.00145 0.01178 0.00000 0.01307 -2.11919 D28 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D29 2.13232 -0.00145 -0.01177 0.00000 -0.01305 2.11927 D30 1.00940 0.00145 0.01177 0.00000 0.01306 1.02246 D31 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D32 -1.00920 -0.00145 -0.01178 0.00000 -0.01307 -1.02227 D33 0.00017 0.00000 -0.00003 0.00000 -0.00003 0.00014 D34 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D35 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D36 -0.00025 0.00001 0.00004 0.00000 0.00004 -0.00022 D37 0.00015 0.00000 0.00002 0.00000 0.00001 0.00017 D38 3.14156 -0.00001 -0.00003 0.00000 -0.00003 3.14153 D39 2.13762 -0.00195 -0.00103 0.00000 -0.00217 2.13546 D40 -1.00416 -0.00196 -0.00107 0.00000 -0.00221 -1.00637 D41 -2.13732 0.00196 0.00105 0.00000 0.00220 -2.13512 D42 1.00408 0.00195 0.00101 0.00000 0.00215 1.00624 D43 0.00005 0.00000 0.00000 0.00000 0.00001 0.00006 D44 2.14198 0.00275 0.00751 0.00000 0.00780 2.14978 D45 -2.14188 -0.00274 -0.00750 0.00000 -0.00779 -2.14967 D46 -0.00014 0.00000 -0.00002 0.00000 -0.00002 -0.00016 D47 -3.14154 0.00001 0.00005 0.00000 0.00005 -3.14149 Item Value Threshold Converged? Maximum Force 0.274745 0.000450 NO RMS Force 0.033142 0.000300 NO Maximum Displacement 0.306694 0.001800 NO RMS Displacement 0.081372 0.001200 NO Predicted change in Energy=-7.464481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.696900 -0.118071 0.000274 2 6 0 -5.309675 -0.113333 0.000237 3 6 0 -4.579505 1.098621 0.000250 4 6 0 -5.300503 2.345858 0.000619 5 6 0 -6.713079 2.299221 0.000767 6 6 0 -7.401298 1.093886 0.000514 7 1 0 -2.697617 0.377014 -0.916808 8 1 0 -7.252935 -1.057126 0.000202 9 1 0 -4.757243 -1.054257 0.000019 10 6 0 -3.008396 1.026648 -0.000044 11 6 0 -4.621186 3.747869 0.000792 12 1 0 -7.260877 3.243391 0.000877 13 1 0 -8.492413 1.074208 0.000627 14 1 0 -4.941582 4.341975 0.897335 15 16 0 -2.234935 2.474265 -0.000038 16 8 0 -3.136373 3.709765 0.000484 17 8 0 -0.737360 2.421667 -0.000229 18 1 0 -2.697308 0.376790 0.916461 19 1 0 -4.941922 4.342376 -0.895363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387234 0.000000 3 C 2.442069 1.414913 0.000000 4 C 2.832115 2.459208 1.440638 0.000000 5 C 2.417346 2.791050 2.448179 1.413347 0.000000 6 C 1.401791 2.415008 2.821797 2.445562 1.387976 7 H 4.132846 2.811451 2.214321 3.390138 4.545411 8 H 1.091329 2.160326 3.434308 3.923301 3.399486 9 H 2.153768 1.091109 2.160203 3.443242 3.882153 10 C 3.862053 2.568159 1.572757 2.644630 3.917158 11 C 4.387947 3.922103 2.649576 1.557917 2.544523 12 H 3.408445 3.882626 3.433628 2.156069 1.091577 13 H 2.155318 3.397068 3.912984 3.435897 2.160251 14 H 4.876256 4.559610 3.384554 2.217523 2.848663 15 S 5.160363 4.018667 2.718346 3.068255 4.481564 16 O 5.227780 4.397649 2.983405 2.558065 3.844797 17 O 6.478147 5.228029 4.063561 4.563772 5.976974 18 H 4.132919 2.811431 2.214305 3.390076 4.545399 19 H 4.876239 4.559680 3.384586 2.217532 2.848602 6 7 8 9 10 6 C 0.000000 7 H 4.845617 0.000000 8 H 2.156122 4.862982 0.000000 9 H 3.406691 2.670425 2.495694 0.000000 10 C 4.393417 1.165790 4.728449 2.718205 0.000000 11 C 3.843520 3.988079 5.478510 4.804053 3.163248 12 H 2.154086 5.466408 4.300524 4.973727 4.795576 13 H 1.091292 5.908251 2.465540 4.299053 5.484224 14 H 4.171879 4.903816 5.941169 5.473434 3.941305 15 S 5.347593 2.335167 6.136045 4.337339 1.641291 16 O 5.003239 3.484417 6.298359 5.032209 2.686167 17 O 6.794930 2.977135 7.386117 5.314274 2.665273 18 H 4.845689 1.833269 4.863063 2.670411 1.165792 19 H 4.171788 4.556475 5.941165 5.473525 3.941342 11 12 13 14 15 11 C 0.000000 12 H 2.687465 0.000000 13 H 4.704770 2.494401 0.000000 14 H 1.122232 2.718392 4.908237 0.000000 15 S 2.704859 5.084452 6.412191 3.408746 0.000000 16 O 1.485302 4.150788 5.969365 2.112536 1.529396 17 O 4.104012 6.575067 7.871244 4.708363 1.498498 18 H 3.987973 5.466430 5.908331 4.556295 2.335201 19 H 1.122232 2.718193 4.908127 1.792699 3.408698 16 17 18 19 16 O 0.000000 17 O 2.722951 0.000000 18 H 3.484324 2.977120 0.000000 19 H 2.112521 4.708368 4.903761 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 -3.019488 -1.068316 -0.000048 2 6 0 -1.713733 -1.536742 0.000144 3 6 0 -0.614163 -0.646279 0.000055 4 6 0 -0.866816 0.772032 0.000074 5 6 0 -2.210686 1.209710 -0.000004 6 6 0 -3.268562 0.311169 -0.000149 7 1 0 0.909114 -1.966379 -0.916558 8 1 0 -3.862326 -1.761585 -0.000038 9 1 0 -1.515133 -2.609625 0.000192 10 6 0 0.838313 -1.249504 0.000035 11 6 0 0.249733 1.858504 0.000100 12 1 0 -2.403824 2.284064 -0.000159 13 1 0 -4.301033 0.664610 -0.000213 14 1 0 0.150964 2.526450 0.896481 15 16 0 2.058914 -0.152249 -0.000098 16 8 0 1.632626 1.316536 0.000046 17 8 0 3.448864 -0.712193 -0.000031 18 1 0 0.909157 -1.966273 0.916711 19 1 0 0.150948 2.526531 -0.896218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4140573 0.6572646 0.5201327 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1041461445 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000797 Ang= 0.09 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) = 0.120161995584E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0004 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 -0.006124728 0.001837766 0.000010940 2 6 0.017747332 0.009399152 -0.000020953 3 6 0.018756891 0.022267524 0.000013660 4 6 0.027657828 -0.002789666 -0.000010218 5 6 0.015022975 0.009562138 -0.000018490 6 6 -0.002019276 -0.005667549 0.000012462 7 1 -0.006333588 0.010912860 0.019086820 8 1 0.001683486 0.000198213 -0.000002598 9 1 -0.001210523 0.000303085 0.000003493 10 6 -0.080464167 -0.103842511 0.000016944 11 6 -0.006131568 -0.011787675 0.000007194 12 1 -0.000778501 -0.001007221 0.000007365 13 1 0.001015269 0.001376483 -0.000003980 14 1 0.007468612 -0.008213684 -0.006153703 15 16 0.137151651 0.084229649 -0.000048116 16 8 -0.076636258 0.008737374 0.000019681 17 8 -0.047938122 -0.018215614 0.000016001 18 1 -0.006339674 0.010916334 -0.019083348 19 1 0.007472360 -0.008216658 0.006146845 ------------------------------------------------------------------- Cartesian Forces: Max 0.137151651 RMS 0.031264303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086710766 RMS 0.014815240 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01826 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02200 0.02288 0.02403 Eigenvalues --- 0.04378 0.05558 0.05782 0.06703 0.07981 Eigenvalues --- 0.08514 0.11907 0.12341 0.12443 0.12899 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22439 0.22540 0.23571 0.24229 0.24592 Eigenvalues --- 0.25002 0.33622 0.33654 0.33672 0.33685 Eigenvalues --- 0.35125 0.37230 0.37230 0.37230 0.37916 Eigenvalues --- 0.39497 0.39838 0.40702 0.42036 0.42578 Eigenvalues --- 0.45140 0.48484 0.49776 0.52460 0.71405 Eigenvalues --- 1.14542 RFO step: Lambda=-4.70678297D-02 EMin= 1.80490983D-02 Quartic linear search produced a step of 0.25070. Iteration 1 RMS(Cart)= 0.04500627 RMS(Int)= 0.00217548 Iteration 2 RMS(Cart)= 0.00276853 RMS(Int)= 0.00036001 Iteration 3 RMS(Cart)= 0.00001036 RMS(Int)= 0.00035994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 0.00243 0.00457 0.00801 0.01263 2.63412 R2 2.64900 -0.00441 -0.00448 -0.00630 -0.01069 2.63831 R3 2.06231 -0.00103 -0.00274 -0.00331 -0.00604 2.05627 R4 2.67380 -0.01397 -0.00225 -0.03646 -0.03873 2.63506 R5 2.06190 -0.00087 -0.00291 -0.00286 -0.00577 2.05613 R6 2.72241 -0.02640 0.00677 -0.07884 -0.07276 2.64965 R7 2.97208 -0.04712 0.04760 -0.10470 -0.05724 2.91484 R8 2.67084 -0.01149 -0.00266 -0.03117 -0.03388 2.63696 R9 2.94404 -0.03523 0.04281 -0.09088 -0.04863 2.89540 R10 2.62289 0.00181 0.00463 0.00601 0.01067 2.63357 R11 2.06278 -0.00048 -0.00273 -0.00166 -0.00439 2.05840 R12 2.06224 -0.00104 -0.00274 -0.00334 -0.00607 2.05617 R13 2.20302 -0.02278 0.03025 -0.05833 -0.02807 2.17495 R14 3.10159 0.08671 0.08485 0.08883 0.17420 3.27579 R15 2.20303 -0.02278 0.03026 -0.05833 -0.02807 2.17495 R16 2.12071 -0.01140 0.01650 -0.02930 -0.01280 2.10791 R17 2.80681 -0.03303 0.03551 -0.06332 -0.02770 2.77912 R18 2.12071 -0.01140 0.01650 -0.02930 -0.01280 2.10791 R19 2.89014 0.03212 0.03583 0.04163 0.07801 2.96815 R20 2.83175 -0.04727 -0.05417 -0.12390 -0.17806 2.65369 A1 2.09387 -0.00375 -0.00118 -0.00802 -0.00926 2.08461 A2 2.10882 0.00049 0.00052 -0.00376 -0.00321 2.10561 A3 2.08050 0.00327 0.00066 0.01178 0.01247 2.09297 A4 2.11645 -0.00015 0.00217 -0.00423 -0.00222 2.11423 A5 2.09827 -0.00084 -0.00192 -0.00305 -0.00488 2.09339 A6 2.06846 0.00099 -0.00026 0.00727 0.00710 2.07556 A7 2.07521 0.00474 -0.00056 0.01290 0.01248 2.08770 A8 2.06725 -0.01566 -0.00940 -0.04290 -0.05171 2.01555 A9 2.14072 0.01093 0.00996 0.03000 0.03922 2.17994 A10 2.06194 0.00308 -0.00307 0.01613 0.01341 2.07534 A11 2.16625 0.01386 0.01456 0.02014 0.03353 2.19978 A12 2.05500 -0.01694 -0.01149 -0.03627 -0.04693 2.00806 A13 2.12261 0.00024 0.00335 -0.00554 -0.00239 2.12021 A14 2.06352 0.00110 -0.00119 0.00961 0.00853 2.07205 A15 2.09706 -0.00134 -0.00216 -0.00408 -0.00614 2.09093 A16 2.09630 -0.00415 -0.00071 -0.01124 -0.01202 2.08428 A17 2.07925 0.00348 0.00038 0.01346 0.01387 2.09312 A18 2.10764 0.00068 0.00033 -0.00222 -0.00185 2.10578 A19 1.86706 0.00065 -0.00021 -0.00651 -0.00669 1.86037 A20 2.01573 -0.00383 -0.01444 0.00809 -0.00579 2.00994 A21 1.86704 0.00065 -0.00022 -0.00652 -0.00670 1.86034 A22 1.94536 0.00223 0.01273 0.00738 0.01988 1.96524 A23 1.80952 -0.00183 -0.01117 -0.01294 -0.02453 1.78499 A24 1.94540 0.00223 0.01274 0.00741 0.01991 1.96532 A25 1.93052 -0.00030 0.01034 0.01082 0.02053 1.95105 A26 1.99633 0.00448 -0.01809 -0.02015 -0.03894 1.95739 A27 1.93054 -0.00029 0.01034 0.01082 0.02054 1.95107 A28 1.87460 -0.00402 0.00113 -0.01681 -0.01524 1.85936 A29 1.85033 0.00400 -0.00433 0.03509 0.02972 1.88005 A30 1.87458 -0.00402 0.00113 -0.01683 -0.01527 1.85931 A31 2.02056 -0.03424 -0.01312 -0.09364 -0.10552 1.91504 A32 2.02640 -0.01104 -0.01345 -0.06277 -0.07684 1.94956 A33 2.23623 0.04528 0.02657 0.15641 0.18236 2.41859 A34 2.22678 0.00880 0.02113 0.05556 0.07749 2.30427 D1 -0.00015 0.00000 0.00001 0.00006 0.00007 -0.00008 D2 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14158 D3 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D4 0.00012 0.00000 -0.00001 -0.00006 -0.00006 0.00006 D5 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 D6 -3.14150 0.00000 0.00000 -0.00004 -0.00004 -3.14154 D7 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00025 0.00000 -0.00001 -0.00008 -0.00009 0.00016 D10 -3.14141 0.00000 -0.00001 -0.00007 -0.00008 -3.14149 D11 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D12 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 D13 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D14 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14150 D15 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D16 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D17 0.96507 -0.00075 -0.00647 -0.01025 -0.01674 0.94833 D18 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D19 -0.96507 0.00075 0.00647 0.01018 0.01668 -0.94839 D20 -2.17659 -0.00075 -0.00647 -0.01023 -0.01673 -2.19332 D21 -0.00009 0.00000 0.00000 -0.00003 -0.00004 -0.00013 D22 2.17645 0.00075 0.00647 0.01020 0.01669 2.19314 D23 -0.00004 0.00000 0.00000 0.00004 0.00005 0.00000 D24 -3.14142 0.00000 -0.00001 -0.00006 -0.00007 -3.14148 D25 3.14149 0.00001 0.00001 0.00008 0.00009 3.14158 D26 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D27 -2.11919 0.00229 0.00328 0.02832 0.03226 -2.08694 D28 0.00004 0.00000 0.00000 0.00003 0.00004 0.00008 D29 2.11927 -0.00228 -0.00327 -0.02827 -0.03221 2.08706 D30 1.02246 0.00228 0.00327 0.02828 0.03222 1.05467 D31 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14150 D32 -1.02227 -0.00229 -0.00328 -0.02831 -0.03225 -1.05452 D33 0.00014 0.00000 -0.00001 -0.00007 -0.00008 0.00007 D34 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D35 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D36 -0.00022 0.00001 0.00001 0.00009 0.00010 -0.00012 D37 0.00017 0.00000 0.00000 0.00005 0.00005 0.00022 D38 3.14153 -0.00001 -0.00001 -0.00008 -0.00007 3.14145 D39 2.13546 -0.00025 -0.00054 0.00348 0.00274 2.13819 D40 -1.00637 -0.00026 -0.00055 0.00335 0.00261 -1.00376 D41 -2.13512 0.00025 0.00055 -0.00339 -0.00265 -2.13777 D42 1.00624 0.00024 0.00054 -0.00352 -0.00278 1.00346 D43 0.00006 0.00000 0.00000 0.00000 0.00001 0.00007 D44 2.14978 -0.00037 0.00196 -0.01214 -0.00984 2.13994 D45 -2.14967 0.00038 -0.00195 0.01216 0.00987 -2.13980 D46 -0.00016 0.00000 0.00000 -0.00004 -0.00005 -0.00021 D47 -3.14149 0.00002 0.00001 0.00015 0.00019 -3.14130 Item Value Threshold Converged? Maximum Force 0.086711 0.000450 NO RMS Force 0.014815 0.000300 NO Maximum Displacement 0.186125 0.001800 NO RMS Displacement 0.044163 0.001200 NO Predicted change in Energy=-2.767170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.664227 -0.103485 0.000289 2 6 0 -5.270591 -0.075430 0.000183 3 6 0 -4.573737 1.132374 0.000229 4 6 0 -5.283276 2.341728 0.000576 5 6 0 -6.678221 2.305390 0.000726 6 6 0 -7.374759 1.098318 0.000546 7 1 0 -2.759009 0.344545 -0.896314 8 1 0 -7.199868 -1.050647 0.000221 9 1 0 -4.708643 -1.007136 -0.000025 10 6 0 -3.036028 1.011332 -0.000042 11 6 0 -4.670819 3.746177 0.000792 12 1 0 -7.226332 3.246693 0.000892 13 1 0 -8.462763 1.085679 0.000677 14 1 0 -4.973782 4.329819 0.901805 15 16 0 -2.178165 2.517652 -0.000092 16 8 0 -3.200620 3.709968 0.000485 17 8 0 -0.787425 2.323174 -0.000160 18 1 0 -2.758742 0.344355 0.896011 19 1 0 -4.974101 4.330261 -0.899826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393918 0.000000 3 C 2.428476 1.394416 0.000000 4 C 2.808219 2.417191 1.402136 0.000000 5 C 2.408915 2.765813 2.409319 1.395418 0.000000 6 C 1.396132 2.409399 2.801229 2.433182 1.393624 7 H 4.031793 2.699653 2.172027 3.341418 4.473233 8 H 1.088131 2.161749 3.414989 3.896350 3.396336 9 H 2.154274 1.088055 2.143759 3.397807 3.853837 10 C 3.795609 2.484819 1.542465 2.611528 3.865249 11 C 4.335156 3.868385 2.615606 1.532181 2.470937 12 H 3.397007 3.855051 3.392139 2.143462 1.089256 13 H 2.156118 3.396783 3.889307 3.418596 2.161547 14 H 4.829546 4.506354 3.346121 2.204655 2.795598 15 S 5.195682 4.035737 2.767265 3.110090 4.505059 16 O 5.151602 4.314397 2.920521 2.491894 3.750539 17 O 6.358103 5.084494 3.969151 4.495889 5.890822 18 H 4.031835 2.699650 2.172004 3.341343 4.473198 19 H 4.829580 4.506444 3.346173 2.204671 2.795555 6 7 8 9 10 6 C 0.000000 7 H 4.762108 0.000000 8 H 2.156070 4.740418 0.000000 9 H 3.397221 2.536029 2.491606 0.000000 10 C 4.339603 1.150934 4.646431 2.621422 0.000000 11 C 3.784501 4.003863 5.422694 4.753463 3.186208 12 H 2.153496 5.402260 4.297422 4.943058 4.749262 13 H 1.088078 5.821227 2.481692 4.298057 5.427244 14 H 4.125477 4.901108 5.892175 5.419103 3.947223 15 S 5.386937 2.421361 6.160378 4.339060 1.733473 16 O 4.923835 3.510747 6.217511 4.952293 2.703651 17 O 6.700241 2.933463 7.245833 5.144600 2.603295 18 H 4.762134 1.792325 4.740472 2.536044 1.150937 19 H 4.125444 4.559888 5.892224 5.419217 3.947281 11 12 13 14 15 11 C 0.000000 12 H 2.603869 0.000000 13 H 4.632180 2.489727 0.000000 14 H 1.115459 2.656838 4.848656 0.000000 15 S 2.778956 5.100538 6.445674 3.451498 0.000000 16 O 1.470644 4.052281 5.880224 2.083433 1.570679 17 O 4.135902 6.504799 7.774458 4.729244 1.404272 18 H 4.003729 5.402237 5.821257 4.559644 2.421422 19 H 1.115458 2.656682 4.848606 1.801632 3.451424 16 17 18 19 16 O 0.000000 17 O 2.783291 0.000000 18 H 3.510637 2.933417 0.000000 19 H 2.083400 4.729276 4.901050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981047 -1.092091 -0.000024 2 6 0 -1.657690 -1.529967 0.000095 3 6 0 -0.598238 -0.623349 0.000037 4 6 0 -0.864306 0.753310 0.000046 5 6 0 -2.191657 1.183813 -0.000027 6 6 0 -3.250568 0.277779 -0.000102 7 1 0 0.850401 -1.970995 -0.896064 8 1 0 -3.801657 -1.806673 -0.000008 9 1 0 -1.438273 -2.595668 0.000150 10 6 0 0.811284 -1.249805 0.000042 11 6 0 0.181088 1.873458 0.000108 12 1 0 -2.394831 2.253952 -0.000123 13 1 0 -4.280618 0.628361 -0.000148 14 1 0 0.089806 2.524897 0.900965 15 16 0 2.122004 -0.115371 -0.000141 16 8 0 1.555221 1.349480 0.000050 17 8 0 3.368487 -0.762101 0.000055 18 1 0 0.850420 -1.970856 0.896261 19 1 0 0.089824 2.525012 -0.900667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3968161 0.6695622 0.5269108 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8295986033 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000001 -0.003928 Ang= -0.45 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) = -0.226036267824E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9993 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 -0.001480202 -0.001462302 0.000005745 2 6 -0.003150067 -0.009452182 -0.000011776 3 6 0.037123570 0.007574354 0.000003038 4 6 0.014341220 0.020421028 -0.000000970 5 6 -0.008583806 0.002946192 -0.000007420 6 6 -0.002395543 -0.000805923 0.000006911 7 1 -0.001191861 0.013274130 0.014337834 8 1 0.000655208 -0.000639940 -0.000001591 9 1 -0.001091816 -0.002248324 0.000001040 10 6 -0.052028834 -0.057189463 0.000014609 11 6 0.011256067 -0.011477284 0.000005094 12 1 -0.002344859 0.000170731 0.000004134 13 1 -0.000131331 0.000858869 -0.000002311 14 1 0.004445369 -0.005350439 -0.004111809 15 16 0.025239172 0.055377228 -0.000033806 16 8 -0.046158045 -0.002144743 0.000007880 17 8 0.022243035 -0.017777072 0.000012311 18 1 -0.001194585 0.013277754 -0.014335881 19 1 0.004447307 -0.005352614 0.004106968 ------------------------------------------------------------------- Cartesian Forces: Max 0.057189463 RMS 0.016778549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041695182 RMS 0.008365514 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.46D-02 DEPred=-2.77D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2022D+00 Trust test= 1.25D+00 RLast= 4.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02021 Eigenvalues --- 0.02126 0.02155 0.02202 0.02286 0.02412 Eigenvalues --- 0.04235 0.05574 0.05786 0.06802 0.07824 Eigenvalues --- 0.08522 0.11835 0.12179 0.12347 0.12746 Eigenvalues --- 0.15046 0.16000 0.16000 0.16005 0.16528 Eigenvalues --- 0.22000 0.22554 0.23651 0.24127 0.24592 Eigenvalues --- 0.25006 0.33648 0.33663 0.33679 0.33685 Eigenvalues --- 0.37110 0.37230 0.37230 0.37585 0.39414 Eigenvalues --- 0.39696 0.40232 0.40800 0.42451 0.43251 Eigenvalues --- 0.47787 0.48426 0.49856 0.51532 0.64639 Eigenvalues --- 1.13921 RFO step: Lambda=-1.82139907D-02 EMin= 1.80534751D-02 Quartic linear search produced a step of 0.36687. Iteration 1 RMS(Cart)= 0.03442449 RMS(Int)= 0.00202630 Iteration 2 RMS(Cart)= 0.00212803 RMS(Int)= 0.00041148 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00041148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 0.00248 0.00463 0.00767 0.01237 2.64649 R2 2.63831 0.00293 -0.00392 0.00782 0.00403 2.64234 R3 2.05627 0.00023 -0.00222 0.00018 -0.00204 2.05423 R4 2.63506 0.01322 -0.01421 0.04429 0.03001 2.66508 R5 2.05613 0.00136 -0.00212 0.00432 0.00221 2.05833 R6 2.64965 0.00259 -0.02669 0.01515 -0.01250 2.63716 R7 2.91484 -0.02800 -0.02100 -0.05302 -0.07438 2.84045 R8 2.63696 0.01177 -0.01243 0.03826 0.02576 2.66272 R9 2.89540 -0.01999 -0.01784 -0.04050 -0.05893 2.83647 R10 2.63357 0.00248 0.00392 0.00730 0.01128 2.64485 R11 2.05840 0.00133 -0.00161 0.00411 0.00250 2.06090 R12 2.05617 0.00012 -0.00223 -0.00025 -0.00247 2.05369 R13 2.17495 -0.01914 -0.01030 -0.04626 -0.05656 2.11839 R14 3.27579 0.04170 0.06391 0.06427 0.12868 3.40447 R15 2.17495 -0.01914 -0.01030 -0.04626 -0.05656 2.11839 R16 2.10791 -0.00733 -0.00470 -0.01478 -0.01948 2.08843 R17 2.77912 -0.02524 -0.01016 -0.04608 -0.05593 2.72318 R18 2.10791 -0.00733 -0.00470 -0.01478 -0.01948 2.08843 R19 2.96815 0.01008 0.02862 0.02268 0.05205 3.02021 R20 2.65369 0.02449 -0.06533 0.07206 0.00674 2.66043 A1 2.08461 0.00137 -0.00340 0.00687 0.00343 2.08804 A2 2.10561 -0.00159 -0.00118 -0.00871 -0.00987 2.09574 A3 2.09297 0.00023 0.00458 0.00184 0.00644 2.09941 A4 2.11423 -0.00011 -0.00081 -0.00012 -0.00118 2.11305 A5 2.09339 -0.00210 -0.00179 -0.01556 -0.01723 2.07616 A6 2.07556 0.00221 0.00260 0.01568 0.01841 2.09397 A7 2.08770 -0.00192 0.00458 -0.01090 -0.00610 2.08160 A8 2.01555 0.00078 -0.01897 0.01053 -0.00753 2.00801 A9 2.17994 0.00114 0.01439 0.00037 0.01363 2.19357 A10 2.07534 0.00018 0.00492 0.00433 0.00959 2.08493 A11 2.19978 -0.00034 0.01230 -0.01799 -0.00706 2.19272 A12 2.00806 0.00017 -0.01722 0.01366 -0.00253 2.00553 A13 2.12021 -0.00051 -0.00088 -0.00435 -0.00547 2.11474 A14 2.07205 0.00225 0.00313 0.01607 0.01932 2.09137 A15 2.09093 -0.00174 -0.00225 -0.01172 -0.01385 2.07708 A16 2.08428 0.00100 -0.00441 0.00416 -0.00028 2.08400 A17 2.09312 0.00038 0.00509 0.00296 0.00807 2.10119 A18 2.10578 -0.00138 -0.00068 -0.00712 -0.00779 2.09800 A19 1.86037 0.00176 -0.00245 0.01831 0.01606 1.87643 A20 2.00994 0.00397 -0.00212 0.03357 0.03164 2.04158 A21 1.86034 0.00176 -0.00246 0.01831 0.01607 1.87641 A22 1.96524 -0.00431 0.00729 -0.03863 -0.03185 1.93339 A23 1.78499 0.00129 -0.00900 0.00865 -0.00126 1.78372 A24 1.96532 -0.00431 0.00731 -0.03861 -0.03183 1.93349 A25 1.95105 -0.00168 0.00753 0.00049 0.00774 1.95879 A26 1.95739 0.00812 -0.01429 0.01571 0.00086 1.95826 A27 1.95107 -0.00168 0.00753 0.00049 0.00775 1.95883 A28 1.85936 -0.00399 -0.00559 -0.01696 -0.02236 1.83699 A29 1.88005 0.00289 0.01091 0.01589 0.02616 1.90621 A30 1.85931 -0.00399 -0.00560 -0.01698 -0.02239 1.83693 A31 1.91504 -0.01999 -0.03871 -0.07080 -0.10796 1.80708 A32 1.94956 -0.00928 -0.02819 -0.05307 -0.08203 1.86753 A33 2.41859 0.02927 0.06690 0.12386 0.18999 2.60858 A34 2.30427 0.00711 0.02843 0.03914 0.06889 2.37316 D1 -0.00008 0.00000 0.00003 0.00003 0.00005 -0.00003 D2 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14159 D3 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D4 0.00006 0.00000 -0.00002 -0.00003 -0.00005 0.00001 D5 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 D6 -3.14154 0.00000 -0.00002 -0.00002 -0.00004 -3.14158 D7 3.14151 0.00000 0.00002 0.00002 0.00005 3.14156 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00016 0.00000 -0.00003 -0.00005 -0.00008 0.00007 D10 -3.14149 0.00000 -0.00003 -0.00003 -0.00006 -3.14155 D11 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D12 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 D13 -0.00012 0.00000 0.00001 0.00003 0.00004 -0.00007 D14 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D15 3.14154 0.00000 0.00001 0.00002 0.00002 3.14156 D16 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 D17 0.94833 0.00145 -0.00614 0.01241 0.00614 0.95447 D18 3.14152 0.00000 -0.00002 -0.00006 -0.00007 3.14145 D19 -0.94839 -0.00146 0.00612 -0.01251 -0.00625 -0.95464 D20 -2.19332 0.00145 -0.00614 0.01242 0.00616 -2.18716 D21 -0.00013 0.00000 -0.00001 -0.00005 -0.00005 -0.00018 D22 2.19314 -0.00146 0.00612 -0.01250 -0.00623 2.18691 D23 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 D24 -3.14148 0.00000 -0.00002 -0.00003 -0.00006 -3.14154 D25 3.14158 0.00000 0.00003 0.00003 0.00006 -3.14154 D26 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00007 D27 -2.08694 0.00068 0.01183 0.01059 0.02274 -2.06419 D28 0.00008 0.00000 0.00001 0.00004 0.00004 0.00012 D29 2.08706 -0.00067 -0.01182 -0.01054 -0.02268 2.06438 D30 1.05467 0.00068 0.01182 0.01056 0.02270 1.07738 D31 -3.14150 0.00000 0.00000 0.00001 0.00000 -3.14149 D32 -1.05452 -0.00068 -0.01183 -0.01057 -0.02272 -1.07724 D33 0.00007 0.00000 -0.00003 -0.00002 -0.00005 0.00002 D34 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D35 3.14155 0.00000 0.00002 0.00002 0.00003 3.14159 D36 -0.00012 0.00000 0.00004 0.00004 0.00008 -0.00004 D37 0.00022 0.00000 0.00002 0.00006 0.00007 0.00029 D38 3.14145 0.00000 -0.00003 -0.00010 -0.00008 3.14137 D39 2.13819 0.00200 0.00100 0.01983 0.02028 2.15847 D40 -1.00376 0.00200 0.00096 0.01967 0.02013 -0.98363 D41 -2.13777 -0.00200 -0.00097 -0.01971 -0.02017 -2.15795 D42 1.00346 -0.00201 -0.00102 -0.01987 -0.02033 0.98313 D43 0.00007 0.00000 0.00001 0.00001 0.00003 0.00010 D44 2.13994 0.00020 -0.00361 -0.00118 -0.00477 2.13518 D45 -2.13980 -0.00020 0.00362 0.00121 0.00482 -2.13498 D46 -0.00021 0.00000 -0.00002 -0.00005 -0.00007 -0.00029 D47 -3.14130 0.00002 0.00007 0.00026 0.00039 -3.14091 Item Value Threshold Converged? Maximum Force 0.041695 0.000450 NO RMS Force 0.008366 0.000300 NO Maximum Displacement 0.209845 0.001800 NO RMS Displacement 0.034171 0.001200 NO Predicted change in Energy=-1.323261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.658817 -0.103547 0.000299 2 6 0 -5.258756 -0.070004 0.000139 3 6 0 -4.560084 1.155066 0.000216 4 6 0 -5.279592 2.350804 0.000546 5 6 0 -6.688109 2.311989 0.000707 6 6 0 -7.379154 1.094895 0.000575 7 1 0 -2.775905 0.390204 -0.872525 8 1 0 -7.180918 -1.057010 0.000224 9 1 0 -4.708757 -1.010167 -0.000070 10 6 0 -3.061920 1.033319 -0.000029 11 6 0 -4.685164 3.729079 0.000785 12 1 0 -7.256393 3.242804 0.000916 13 1 0 -8.465859 1.083149 0.000714 14 1 0 -4.964395 4.304691 0.901929 15 16 0 -2.117398 2.567437 -0.000174 16 8 0 -3.244397 3.700661 0.000472 17 8 0 -0.755135 2.212129 -0.000102 18 1 0 -2.775648 0.390090 0.872300 19 1 0 -4.964706 4.305179 -0.899950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400462 0.000000 3 C 2.447199 1.410297 0.000000 4 C 2.815333 2.420898 1.395523 0.000000 5 C 2.415713 2.777937 2.422181 1.409051 0.000000 6 C 1.398266 2.419313 2.819713 2.446522 1.399594 7 H 4.010313 2.671682 2.128376 3.297675 4.445349 8 H 1.087052 2.160761 3.429584 3.902337 3.404851 9 H 2.150510 1.089222 2.170331 3.409103 3.867111 10 C 3.772285 2.458335 1.503103 2.579504 3.845028 11 C 4.310955 3.842140 2.577051 1.500996 2.453556 12 H 3.399288 3.868494 3.410093 2.168734 1.090580 13 H 2.161862 3.408118 3.906437 3.429176 2.161121 14 H 4.807969 4.476364 3.301014 2.174745 2.784646 15 S 5.268647 4.101734 2.821614 3.169606 4.577843 16 O 5.111776 4.274992 2.865499 2.442157 3.713160 17 O 6.341594 5.048835 3.949053 4.526582 5.933814 18 H 4.010370 2.671737 2.128363 3.297589 4.445303 19 H 4.808048 4.476478 3.301096 2.174771 2.784620 6 7 8 9 10 6 C 0.000000 7 H 4.738016 0.000000 8 H 2.161016 4.718077 0.000000 9 H 3.400339 2.541286 2.472604 0.000000 10 C 4.317674 1.121004 4.619050 2.624482 0.000000 11 C 3.767827 3.944113 5.397725 4.739305 3.146752 12 H 2.151414 5.382843 4.300476 4.957641 4.740826 13 H 1.086768 5.798128 2.496268 4.300905 5.404169 14 H 4.116588 4.823006 5.871447 5.396913 3.890349 15 S 5.463924 2.436180 6.227026 4.417510 1.801566 16 O 4.887355 3.455537 6.175081 4.933178 2.673577 17 O 6.717577 2.857279 7.209574 5.100423 2.590531 18 H 4.738030 1.744825 4.718158 2.541389 1.121005 19 H 4.116605 4.485380 5.871540 5.397055 3.890440 11 12 13 14 15 11 C 0.000000 12 H 2.616809 0.000000 13 H 4.614608 2.475261 0.000000 14 H 1.105151 2.681919 4.842601 0.000000 15 S 2.818304 5.183184 6.519668 3.455030 0.000000 16 O 1.441047 4.038038 5.840808 2.033684 1.598225 17 O 4.212631 6.582450 7.792937 4.786475 1.407836 18 H 3.943937 5.382784 5.798146 4.485041 2.436256 19 H 1.105151 2.681797 4.842598 1.801879 3.454925 16 17 18 19 16 O 0.000000 17 O 2.900371 0.000000 18 H 3.455386 2.857164 0.000000 19 H 2.033634 4.786551 4.822942 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972241 -1.124961 -0.000013 2 6 0 -1.636349 -1.545304 0.000053 3 6 0 -0.579521 -0.611466 0.000030 4 6 0 -0.874374 0.752552 0.000031 5 6 0 -2.219971 1.170634 -0.000035 6 6 0 -3.267006 0.241882 -0.000067 7 1 0 0.862189 -1.911670 -0.872281 8 1 0 -3.774253 -1.858758 -0.000006 9 1 0 -1.419398 -2.612701 0.000100 10 6 0 0.799075 -1.210459 0.000054 11 6 0 0.133266 1.865049 0.000125 12 1 0 -2.457247 2.235089 -0.000083 13 1 0 -4.299289 0.581670 -0.000106 14 1 0 0.054772 2.500189 0.901121 15 16 0 2.188377 -0.063514 -0.000205 16 8 0 1.487676 1.372919 0.000055 17 8 0 3.362933 -0.839673 0.000155 18 1 0 0.862222 -1.911478 0.872544 19 1 0 0.054815 2.500356 -0.900757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3836157 0.6640701 0.5227802 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8202754794 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000001 0.000001 -0.004438 Ang= -0.51 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) = -0.387257433802E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 0.9989 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 0.007596144 0.000770362 0.000001129 2 6 -0.009994058 -0.001308656 -0.000003304 3 6 0.012552162 -0.005146762 0.000000918 4 6 -0.009223247 0.007333154 0.000001491 5 6 -0.004586904 -0.006518549 -0.000003068 6 6 0.003844721 0.005604557 0.000002249 7 1 0.002632897 0.005811205 0.002814347 8 1 -0.000090119 -0.000445139 -0.000000431 9 1 -0.000001632 0.000474704 0.000000054 10 6 -0.021829707 -0.024368227 0.000007973 11 6 0.013018109 -0.005910685 0.000007937 12 1 0.000627337 -0.000372045 0.000001136 13 1 -0.000299561 0.000081205 -0.000000849 14 1 -0.000132940 -0.000227043 0.000671543 15 16 -0.005766671 0.036473339 -0.000027631 16 8 -0.007492124 -0.003645285 -0.000003862 17 8 0.016646056 -0.014192572 0.000017631 18 1 0.002633279 0.005813672 -0.002814923 19 1 -0.000133740 -0.000227236 -0.000672339 ------------------------------------------------------------------- Cartesian Forces: Max 0.036473339 RMS 0.008248485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019689104 RMS 0.003929406 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.61D-02 DEPred=-1.32D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 1.4270D+00 9.9976D-01 Trust test= 1.22D+00 RLast= 3.33D-01 DXMaxT set to 1.00D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02018 Eigenvalues --- 0.02119 0.02151 0.02201 0.02285 0.02417 Eigenvalues --- 0.04140 0.05463 0.05707 0.06720 0.07800 Eigenvalues --- 0.08455 0.09777 0.12258 0.12452 0.12836 Eigenvalues --- 0.14159 0.16000 0.16000 0.16011 0.16121 Eigenvalues --- 0.22000 0.22549 0.23601 0.24168 0.24639 Eigenvalues --- 0.25170 0.33650 0.33671 0.33682 0.33686 Eigenvalues --- 0.37016 0.37230 0.37230 0.37831 0.39283 Eigenvalues --- 0.39773 0.40074 0.41027 0.42349 0.43534 Eigenvalues --- 0.47511 0.48445 0.49956 0.52087 0.61814 Eigenvalues --- 1.13392 RFO step: Lambda=-4.24118106D-03 EMin= 1.80541125D-02 Quartic linear search produced a step of 0.48285. Iteration 1 RMS(Cart)= 0.03091066 RMS(Int)= 0.00177460 Iteration 2 RMS(Cart)= 0.00176331 RMS(Int)= 0.00048892 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00048891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64649 -0.00712 0.00597 -0.02206 -0.01604 2.63045 R2 2.64234 0.00068 0.00195 -0.00234 -0.00029 2.64205 R3 2.05423 0.00043 -0.00098 0.00116 0.00018 2.05441 R4 2.66508 0.00140 0.01449 -0.00985 0.00458 2.66966 R5 2.05833 -0.00041 0.00107 -0.00377 -0.00271 2.05563 R6 2.63716 0.00440 -0.00603 0.00887 0.00224 2.63939 R7 2.84045 -0.00659 -0.03592 -0.00213 -0.03835 2.80210 R8 2.66272 0.00006 0.01244 -0.01286 -0.00046 2.66226 R9 2.83647 0.00022 -0.02846 0.01305 -0.01567 2.82080 R10 2.64485 -0.00641 0.00545 -0.02032 -0.01482 2.63003 R11 2.06090 -0.00064 0.00121 -0.00463 -0.00342 2.05748 R12 2.05369 0.00030 -0.00119 0.00070 -0.00049 2.05320 R13 2.11839 -0.00485 -0.02731 -0.00257 -0.02988 2.08851 R14 3.40447 0.01775 0.06213 0.02075 0.08307 3.48754 R15 2.11839 -0.00485 -0.02731 -0.00258 -0.02989 2.08850 R16 2.08843 0.00046 -0.00941 0.00781 -0.00159 2.08684 R17 2.72318 -0.00679 -0.02701 -0.00568 -0.03241 2.69078 R18 2.08843 0.00046 -0.00941 0.00781 -0.00159 2.08684 R19 3.02021 -0.00488 0.02513 -0.00441 0.02121 3.04142 R20 2.66043 0.01969 0.00325 0.03438 0.03763 2.69805 A1 2.08804 0.00125 0.00166 0.00209 0.00374 2.09178 A2 2.09574 -0.00077 -0.00477 -0.00069 -0.00545 2.09028 A3 2.09941 -0.00049 0.00311 -0.00140 0.00171 2.10112 A4 2.11305 0.00026 -0.00057 0.00247 0.00174 2.11479 A5 2.07616 0.00011 -0.00832 0.00593 -0.00231 2.07386 A6 2.09397 -0.00038 0.00889 -0.00840 0.00057 2.09454 A7 2.08160 -0.00195 -0.00294 -0.00633 -0.00911 2.07249 A8 2.00801 0.00418 -0.00364 0.01381 0.01084 2.01885 A9 2.19357 -0.00224 0.00658 -0.00748 -0.00173 2.19184 A10 2.08493 -0.00049 0.00463 0.00070 0.00549 2.09042 A11 2.19272 -0.00363 -0.00341 -0.01763 -0.02184 2.17089 A12 2.00553 0.00412 -0.00122 0.01694 0.01635 2.02188 A13 2.11474 -0.00019 -0.00264 -0.00025 -0.00305 2.11170 A14 2.09137 -0.00026 0.00933 -0.00747 0.00194 2.09331 A15 2.07708 0.00045 -0.00669 0.00772 0.00111 2.07818 A16 2.08400 0.00111 -0.00014 0.00132 0.00118 2.08518 A17 2.10119 -0.00047 0.00390 -0.00141 0.00248 2.10367 A18 2.09800 -0.00064 -0.00376 0.00009 -0.00367 2.09433 A19 1.87643 0.00270 0.00775 0.02625 0.03438 1.91081 A20 2.04158 0.00267 0.01528 0.01390 0.02930 2.07088 A21 1.87641 0.00270 0.00776 0.02624 0.03442 1.91083 A22 1.93339 -0.00470 -0.01538 -0.04024 -0.05644 1.87695 A23 1.78372 0.00149 -0.00061 0.01745 0.01380 1.79752 A24 1.93349 -0.00470 -0.01537 -0.04025 -0.05646 1.87702 A25 1.95879 -0.00200 0.00374 -0.01056 -0.00684 1.95195 A26 1.95826 0.00748 0.00042 0.03004 0.03033 1.98859 A27 1.95883 -0.00199 0.00374 -0.01058 -0.00684 1.95199 A28 1.83699 -0.00226 -0.01080 -0.00075 -0.01150 1.82549 A29 1.90621 0.00098 0.01263 -0.00654 0.00585 1.91206 A30 1.83693 -0.00226 -0.01081 -0.00076 -0.01151 1.82541 A31 1.80708 -0.00383 -0.05213 -0.00208 -0.05343 1.75365 A32 1.86753 -0.01077 -0.03961 -0.05311 -0.09311 1.77442 A33 2.60858 0.01459 0.09174 0.05519 0.14654 2.75511 A34 2.37316 -0.00046 0.03326 -0.01675 0.01737 2.39053 D1 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D2 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D3 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D4 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 D5 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 D6 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14158 D7 3.14156 0.00000 0.00002 0.00000 0.00002 3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00007 0.00000 -0.00004 -0.00001 -0.00005 0.00002 D10 -3.14155 0.00000 -0.00003 0.00000 -0.00003 -3.14158 D11 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D12 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 D13 -0.00007 0.00000 0.00002 0.00001 0.00004 -0.00004 D14 3.14150 0.00000 0.00000 0.00001 0.00002 3.14152 D15 3.14156 0.00000 0.00001 0.00001 0.00001 3.14157 D16 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00006 D17 0.95447 0.00205 0.00297 0.02157 0.02461 0.97909 D18 3.14145 0.00000 -0.00004 -0.00006 -0.00008 3.14136 D19 -0.95464 -0.00205 -0.00302 -0.02169 -0.02477 -0.97941 D20 -2.18716 0.00205 0.00298 0.02157 0.02464 -2.16252 D21 -0.00018 0.00000 -0.00003 -0.00005 -0.00006 -0.00024 D22 2.18691 -0.00205 -0.00301 -0.02169 -0.02475 2.16216 D23 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 D24 -3.14154 0.00000 -0.00003 -0.00001 -0.00004 -3.14158 D25 -3.14154 0.00000 0.00003 -0.00001 0.00001 -3.14153 D26 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D27 -2.06419 -0.00087 0.01098 -0.01233 -0.00127 -2.06546 D28 0.00012 0.00000 0.00002 0.00003 0.00004 0.00016 D29 2.06438 0.00087 -0.01095 0.01236 0.00132 2.06570 D30 1.07738 -0.00087 0.01096 -0.01233 -0.00128 1.07609 D31 -3.14149 0.00000 0.00000 0.00003 0.00002 -3.14147 D32 -1.07724 0.00087 -0.01097 0.01236 0.00131 -1.07593 D33 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 D34 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D35 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D36 -0.00004 0.00000 0.00004 0.00000 0.00004 0.00001 D37 0.00029 0.00000 0.00004 0.00005 0.00007 0.00037 D38 3.14137 0.00000 -0.00004 -0.00009 -0.00005 3.14132 D39 2.15847 0.00178 0.00979 0.01242 0.02075 2.17923 D40 -0.98363 0.00178 0.00972 0.01228 0.02063 -0.96300 D41 -2.15795 -0.00178 -0.00974 -0.01230 -0.02065 -2.17859 D42 0.98313 -0.00178 -0.00981 -0.01245 -0.02077 0.96236 D43 0.00010 0.00000 0.00001 -0.00002 0.00001 0.00010 D44 2.13518 0.00042 -0.00230 0.00399 0.00158 2.13676 D45 -2.13498 -0.00042 0.00233 -0.00400 -0.00156 -2.13654 D46 -0.00029 0.00000 -0.00004 -0.00002 -0.00005 -0.00034 D47 -3.14091 0.00003 0.00019 0.00037 0.00063 -3.14028 Item Value Threshold Converged? Maximum Force 0.019689 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.224972 0.001800 NO RMS Displacement 0.031059 0.001200 NO Predicted change in Energy=-4.235872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.655299 -0.101776 0.000295 2 6 0 -5.263750 -0.067319 0.000113 3 6 0 -4.562732 1.159203 0.000220 4 6 0 -5.292607 2.350030 0.000542 5 6 0 -6.700768 2.307441 0.000709 6 6 0 -7.380997 1.093250 0.000588 7 1 0 -2.757490 0.447979 -0.864937 8 1 0 -7.171471 -1.058567 0.000205 9 1 0 -4.715886 -1.007071 -0.000110 10 6 0 -3.083677 1.053740 -0.000009 11 6 0 -4.682789 3.712487 0.000779 12 1 0 -7.272399 3.234078 0.000945 13 1 0 -8.467415 1.079266 0.000724 14 1 0 -4.959055 4.286046 0.903112 15 16 0 -2.085810 2.606233 -0.000259 16 8 0 -3.258897 3.708137 0.000441 17 8 0 -0.753466 2.093079 -0.000064 18 1 0 -2.757201 0.447975 0.864806 19 1 0 -4.959398 4.286555 -0.901125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391976 0.000000 3 C 2.443135 1.412722 0.000000 4 C 2.805046 2.417521 1.396706 0.000000 5 C 2.409646 2.775700 2.426860 1.408805 0.000000 6 C 1.398114 2.414468 2.819037 2.437390 1.391751 7 H 4.030357 2.700960 2.124437 3.285372 4.444816 8 H 1.087145 2.149878 3.424037 3.892129 3.398761 9 H 2.140300 1.087790 2.171681 3.406278 3.863385 10 C 3.753891 2.451426 1.482810 2.561199 3.828200 11 C 4.294112 3.824193 2.556105 1.492705 2.458942 12 H 3.392452 3.864440 3.412830 2.168206 1.088769 13 H 2.163012 3.402664 3.905501 3.419685 2.151616 14 H 4.790126 4.456460 3.278633 2.161955 2.786175 15 S 5.311642 4.152972 2.868629 3.217015 4.624621 16 O 5.104016 4.274752 2.863049 2.445492 3.715969 17 O 6.296747 5.000997 3.922069 4.546408 5.951164 18 H 4.030481 2.701113 2.124452 3.285278 4.444772 19 H 4.790207 4.456577 3.278734 2.161981 2.786139 6 7 8 9 10 6 C 0.000000 7 H 4.747876 0.000000 8 H 2.161994 4.743563 0.000000 9 H 3.393252 2.588515 2.456125 0.000000 10 C 4.297501 1.105190 4.601294 2.628887 0.000000 11 C 3.760416 3.887576 5.381125 4.719674 3.102595 12 H 2.143581 5.375547 4.293832 4.952081 4.722210 13 H 1.086508 5.809572 2.499960 4.292641 5.383798 14 H 4.107834 4.764834 5.854479 5.375131 3.844538 15 S 5.507097 2.420099 6.268549 4.469145 1.845527 16 O 4.881530 3.410120 6.166823 4.935180 2.660174 17 O 6.702523 2.733216 7.150081 5.031073 2.551491 18 H 4.747920 1.729743 4.743732 2.588762 1.105189 19 H 4.107849 4.425423 5.854571 5.375276 3.844662 11 12 13 14 15 11 C 0.000000 12 H 2.633431 0.000000 13 H 4.610558 2.463996 0.000000 14 H 1.104309 2.696684 4.838009 0.000000 15 S 2.822782 5.224452 6.561745 3.448680 0.000000 16 O 1.423898 4.041402 5.834348 2.009808 1.609450 17 O 4.249948 6.618034 7.780284 4.828231 1.427749 18 H 3.887347 5.375467 5.809622 4.424977 2.420160 19 H 1.104309 2.696556 4.837997 1.804237 3.448557 16 17 18 19 16 O 0.000000 17 O 2.980872 0.000000 18 H 3.409909 2.733005 0.000000 19 H 2.009749 4.828365 4.764753 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961219 -1.142722 -0.000024 2 6 0 -1.630222 -1.550205 0.000022 3 6 0 -0.577229 -0.608404 0.000039 4 6 0 -0.892949 0.752150 0.000038 5 6 0 -2.242278 1.157173 -0.000024 6 6 0 -3.271648 0.220494 -0.000053 7 1 0 0.910440 -1.854322 -0.864695 8 1 0 -3.753537 -1.887112 -0.000038 9 1 0 -1.407748 -2.615002 0.000050 10 6 0 0.792522 -1.176302 0.000077 11 6 0 0.116525 1.851754 0.000147 12 1 0 -2.491448 2.217047 -0.000040 13 1 0 -4.306706 0.550880 -0.000098 14 1 0 0.035775 2.483443 0.902337 15 16 0 2.230231 -0.019166 -0.000268 16 8 0 1.465929 1.397227 0.000049 17 8 0 3.331845 -0.927414 0.000237 18 1 0 0.910530 -1.854048 0.865049 19 1 0 0.035802 2.483649 -0.901900 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3683749 0.6619178 0.5206886 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8954385500 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000002 0.000000 -0.001914 Ang= -0.22 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) = -0.435986442160E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9987 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 0.001929403 -0.001897189 -0.000000809 2 6 -0.003159750 -0.001178871 -0.000000555 3 6 0.001083535 -0.003297584 0.000000697 4 6 -0.005949587 0.000910792 0.000001330 5 6 -0.001678640 -0.001379943 0.000000056 6 6 -0.000871433 0.002278874 -0.000000063 7 1 0.002019682 -0.000071029 -0.002938318 8 1 -0.001013052 -0.000556663 0.000000213 9 1 0.001300201 -0.000177399 -0.000000476 10 6 -0.003257905 -0.005502090 -0.000000199 11 6 0.005977043 -0.001266104 0.000011672 12 1 0.000443155 0.000915197 0.000000115 13 1 -0.000871436 -0.000615383 0.000000084 14 1 -0.001674764 0.001418801 0.001880632 15 16 -0.007762871 0.018355046 -0.000021082 16 8 0.011293569 -0.004652114 -0.000010192 17 8 0.001850041 -0.004634798 0.000018329 18 1 0.002019168 -0.000069071 0.002938371 19 1 -0.001676360 0.001419526 -0.001879805 ------------------------------------------------------------------- Cartesian Forces: Max 0.018355046 RMS 0.003686152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010655818 RMS 0.002039606 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.87D-03 DEPred=-4.24D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.6814D+00 7.5586D-01 Trust test= 1.15D+00 RLast= 2.52D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02018 Eigenvalues --- 0.02119 0.02150 0.02200 0.02284 0.02391 Eigenvalues --- 0.04174 0.05341 0.05570 0.06560 0.07498 Eigenvalues --- 0.07874 0.09083 0.12410 0.12547 0.13049 Eigenvalues --- 0.14202 0.16000 0.16001 0.16011 0.16135 Eigenvalues --- 0.22000 0.22543 0.23334 0.24071 0.24628 Eigenvalues --- 0.25140 0.33651 0.33673 0.33685 0.33710 Eigenvalues --- 0.37081 0.37230 0.37230 0.38036 0.39512 Eigenvalues --- 0.39756 0.40230 0.41523 0.42721 0.45349 Eigenvalues --- 0.46930 0.48445 0.51986 0.53204 0.60681 Eigenvalues --- 1.13234 RFO step: Lambda=-9.46698645D-04 EMin= 1.80531352D-02 Quartic linear search produced a step of 0.22643. Iteration 1 RMS(Cart)= 0.01375681 RMS(Int)= 0.00033995 Iteration 2 RMS(Cart)= 0.00030037 RMS(Int)= 0.00014329 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63045 0.00053 -0.00363 0.00440 0.00077 2.63123 R2 2.64205 0.00300 -0.00007 0.00779 0.00773 2.64978 R3 2.05441 0.00097 0.00004 0.00309 0.00313 2.05753 R4 2.66966 0.00221 0.00104 0.00576 0.00679 2.67645 R5 2.05563 0.00081 -0.00061 0.00317 0.00255 2.05818 R6 2.63939 0.00374 0.00051 0.00709 0.00754 2.64694 R7 2.80210 0.00283 -0.00868 0.00602 -0.00271 2.79939 R8 2.66226 0.00157 -0.00011 0.00449 0.00438 2.66663 R9 2.82080 0.00598 -0.00355 0.01138 0.00783 2.82864 R10 2.63003 0.00098 -0.00336 0.00502 0.00167 2.63170 R11 2.05748 0.00055 -0.00077 0.00242 0.00165 2.05912 R12 2.05320 0.00088 -0.00011 0.00283 0.00272 2.05592 R13 2.08851 0.00293 -0.00677 0.00741 0.00064 2.08915 R14 3.48754 0.00681 0.01881 0.00896 0.02776 3.51530 R15 2.08850 0.00293 -0.00677 0.00741 0.00064 2.08914 R16 2.08684 0.00269 -0.00036 0.00627 0.00591 2.09275 R17 2.69078 0.00324 -0.00734 0.00500 -0.00229 2.68849 R18 2.08684 0.00269 -0.00036 0.00627 0.00591 2.09275 R19 3.04142 -0.01066 0.00480 -0.00849 -0.00364 3.03778 R20 2.69805 0.00339 0.00852 -0.00049 0.00803 2.70609 A1 2.09178 0.00006 0.00085 -0.00072 0.00013 2.09191 A2 2.09028 0.00062 -0.00123 0.00470 0.00346 2.09375 A3 2.10112 -0.00067 0.00039 -0.00398 -0.00359 2.09753 A4 2.11479 0.00001 0.00039 0.00034 0.00072 2.11551 A5 2.07386 0.00106 -0.00052 0.00659 0.00608 2.07993 A6 2.09454 -0.00107 0.00013 -0.00693 -0.00679 2.08774 A7 2.07249 -0.00008 -0.00206 0.00025 -0.00178 2.07071 A8 2.01885 0.00282 0.00245 0.00608 0.00862 2.02747 A9 2.19184 -0.00273 -0.00039 -0.00634 -0.00684 2.18500 A10 2.09042 -0.00036 0.00124 -0.00060 0.00064 2.09107 A11 2.17089 -0.00193 -0.00494 -0.00465 -0.00965 2.16123 A12 2.02188 0.00229 0.00370 0.00526 0.00901 2.03089 A13 2.11170 0.00009 -0.00069 0.00052 -0.00019 2.11151 A14 2.09331 -0.00093 0.00044 -0.00551 -0.00507 2.08824 A15 2.07818 0.00084 0.00025 0.00500 0.00526 2.08344 A16 2.08518 0.00029 0.00027 0.00021 0.00048 2.08566 A17 2.10367 -0.00077 0.00056 -0.00420 -0.00364 2.10003 A18 2.09433 0.00047 -0.00083 0.00399 0.00316 2.09749 A19 1.91081 0.00106 0.00778 0.00560 0.01344 1.92425 A20 2.07088 0.00039 0.00663 0.00324 0.00991 2.08079 A21 1.91083 0.00106 0.00779 0.00557 0.01344 1.92427 A22 1.87695 -0.00162 -0.01278 -0.01152 -0.02449 1.85246 A23 1.79752 0.00072 0.00312 0.00925 0.01132 1.80884 A24 1.87702 -0.00162 -0.01279 -0.01152 -0.02450 1.85252 A25 1.95195 -0.00133 -0.00155 -0.00747 -0.00910 1.94284 A26 1.98859 0.00367 0.00687 0.01325 0.02015 2.00874 A27 1.95199 -0.00133 -0.00155 -0.00749 -0.00913 1.94286 A28 1.82549 -0.00044 -0.00260 0.00434 0.00175 1.82724 A29 1.91206 -0.00005 0.00132 -0.00592 -0.00472 1.90734 A30 1.82541 -0.00044 -0.00261 0.00433 0.00174 1.82715 A31 1.75365 0.00271 -0.01210 0.00731 -0.00478 1.74888 A32 1.77442 -0.00629 -0.02108 -0.02339 -0.04448 1.72994 A33 2.75511 0.00358 0.03318 0.01609 0.04926 2.80437 A34 2.39053 -0.00211 0.00393 -0.01280 -0.00879 2.38174 D1 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14158 0.00000 -0.00001 0.00000 0.00000 3.14158 D7 3.14158 0.00000 0.00001 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D10 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14159 D11 -3.14156 0.00000 -0.00001 0.00000 -0.00001 -3.14157 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 D14 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D15 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D16 -0.00006 0.00000 0.00000 0.00003 0.00002 -0.00003 D17 0.97909 0.00099 0.00557 0.00838 0.01405 0.99313 D18 3.14136 0.00000 -0.00002 -0.00003 -0.00005 3.14132 D19 -0.97941 -0.00099 -0.00561 -0.00847 -0.01417 -0.99358 D20 -2.16252 0.00099 0.00558 0.00837 0.01405 -2.14847 D21 -0.00024 0.00000 -0.00001 -0.00004 -0.00005 -0.00029 D22 2.16216 -0.00099 -0.00560 -0.00848 -0.01417 2.14799 D23 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D24 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D25 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D26 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 D27 -2.06546 -0.00103 -0.00029 -0.00943 -0.00965 -2.07511 D28 0.00016 0.00000 0.00001 0.00002 0.00002 0.00018 D29 2.06570 0.00102 0.00030 0.00944 0.00967 2.07538 D30 1.07609 -0.00102 -0.00029 -0.00941 -0.00964 1.06645 D31 -3.14147 0.00000 0.00000 0.00003 0.00004 -3.14144 D32 -1.07593 0.00103 0.00030 0.00945 0.00968 -1.06624 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D36 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D37 0.00037 0.00000 0.00002 0.00002 0.00003 0.00039 D38 3.14132 0.00000 -0.00001 -0.00006 -0.00004 3.14128 D39 2.17923 0.00032 0.00470 -0.00002 0.00424 2.18346 D40 -0.96300 0.00032 0.00467 -0.00009 0.00417 -0.95883 D41 -2.17859 -0.00032 -0.00468 0.00009 -0.00416 -2.18276 D42 0.96236 -0.00032 -0.00470 0.00002 -0.00423 0.95813 D43 0.00010 0.00000 0.00000 -0.00006 -0.00005 0.00005 D44 2.13676 0.00021 0.00036 0.00148 0.00187 2.13863 D45 -2.13654 -0.00021 -0.00035 -0.00155 -0.00194 -2.13848 D46 -0.00034 0.00000 -0.00001 0.00004 0.00003 -0.00031 D47 -3.14028 0.00002 0.00014 0.00031 0.00048 -3.13980 Item Value Threshold Converged? Maximum Force 0.010656 0.000450 NO RMS Force 0.002040 0.000300 NO Maximum Displacement 0.087146 0.001800 NO RMS Displacement 0.013771 0.001200 NO Predicted change in Energy=-6.617166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.660355 -0.107412 0.000281 2 6 0 -5.268385 -0.073452 0.000092 3 6 0 -4.564255 1.155429 0.000217 4 6 0 -5.297050 2.349148 0.000551 5 6 0 -6.707524 2.306412 0.000726 6 6 0 -7.387891 1.091283 0.000595 7 1 0 -2.740126 0.471802 -0.869053 8 1 0 -7.180976 -1.063675 0.000183 9 1 0 -4.714474 -1.011222 -0.000147 10 6 0 -3.085880 1.061213 -0.000002 11 6 0 -4.673325 3.709858 0.000775 12 1 0 -7.274956 3.236648 0.000978 13 1 0 -8.475694 1.073580 0.000734 14 1 0 -4.958650 4.283354 0.904161 15 16 0 -2.076361 2.623669 -0.000309 16 8 0 -3.250685 3.721434 0.000390 17 8 0 -0.765624 2.046963 -0.000018 18 1 0 -2.739846 0.471883 0.868987 19 1 0 -4.959050 4.283852 -0.902169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392384 0.000000 3 C 2.447121 1.416315 0.000000 4 C 2.809500 2.422770 1.400698 0.000000 5 C 2.414285 2.781165 2.432769 1.411122 0.000000 6 C 1.402205 2.418453 2.824365 2.440049 1.392637 7 H 4.057021 2.728517 2.133172 3.289148 4.456743 8 H 1.088800 2.153728 3.430983 3.898274 3.403181 9 H 2.145536 1.089142 2.171852 3.410496 3.870264 10 C 3.760658 2.459835 1.481374 2.558915 3.829729 11 C 4.303468 3.829821 2.556757 1.496851 2.471361 12 H 3.400070 3.870800 3.417510 2.167895 1.089641 13 H 2.165686 3.406246 3.912295 3.425033 2.155527 14 H 4.794959 4.460386 3.279723 2.161522 2.789813 15 S 5.335898 4.178933 2.888832 3.232368 4.642018 16 O 5.126979 4.297938 2.882681 2.463895 3.735241 17 O 6.276080 4.977049 3.901850 4.541490 5.947562 18 H 4.057170 2.728714 2.133182 3.289012 4.456663 19 H 4.795003 4.460478 3.279817 2.161534 2.789740 6 7 8 9 10 6 C 0.000000 7 H 4.768832 0.000000 8 H 2.164869 4.778536 0.000000 9 H 3.401131 2.617710 2.467060 0.000000 10 C 4.302116 1.105531 4.613562 2.635773 0.000000 11 C 3.771710 3.870253 5.392117 4.721259 3.087928 12 H 2.148335 5.382008 4.301350 4.959886 4.720262 13 H 1.087947 5.832272 2.498830 4.300369 5.389828 14 H 4.111807 4.753322 5.860600 5.376796 3.834968 15 S 5.528161 2.413676 6.297110 4.491333 1.860215 16 O 4.902465 3.402456 6.192290 4.953858 2.665321 17 O 6.690870 2.671144 7.129713 4.994588 2.520971 18 H 4.768866 1.738040 4.778744 2.618043 1.105528 19 H 4.111782 4.410946 5.860652 5.376920 3.835111 11 12 13 14 15 11 C 0.000000 12 H 2.644317 0.000000 13 H 4.626874 2.473992 0.000000 14 H 1.107436 2.697519 4.846486 0.000000 15 S 2.814966 5.234610 6.584394 3.446769 0.000000 16 O 1.422687 4.053366 5.857631 2.012387 1.607522 17 O 4.246804 6.617156 7.771271 4.837402 1.431999 18 H 3.869963 5.381876 5.832311 4.410402 2.413725 19 H 1.107437 2.697356 4.846428 1.806330 3.446659 16 17 18 19 16 O 0.000000 17 O 2.996562 0.000000 18 H 3.402205 2.670879 0.000000 19 H 2.012322 4.837600 4.753206 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968085 -1.144997 -0.000040 2 6 0 -1.636985 -1.553540 0.000000 3 6 0 -0.579972 -0.610848 0.000042 4 6 0 -0.897079 0.753483 0.000057 5 6 0 -2.248510 1.159560 0.000001 6 6 0 -3.278629 0.222388 -0.000045 7 1 0 0.933926 -1.837074 -0.868809 8 1 0 -3.764710 -1.887205 -0.000070 9 1 0 -1.408512 -2.618448 0.000007 10 6 0 0.792501 -1.168331 0.000087 11 6 0 0.125409 1.846680 0.000163 12 1 0 -2.492194 2.221604 0.000005 13 1 0 -4.316065 0.550039 -0.000087 14 1 0 0.036260 2.481202 0.903407 15 16 0 2.244815 -0.005926 -0.000305 16 8 0 1.478513 1.407194 0.000015 17 8 0 3.305499 -0.967992 0.000301 18 1 0 0.934031 -1.836724 0.869231 19 1 0 0.036234 2.481424 -0.902924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3524387 0.6602286 0.5188911 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5642101251 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000795 Ang= -0.09 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) = -0.443945132915E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 0.9987 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 0.001420397 0.000774931 -0.000000448 2 6 -0.001663976 0.001300865 0.000000220 3 6 -0.002662844 -0.002017992 0.000000571 4 6 -0.002443307 -0.001493002 0.000000808 5 6 0.000580517 -0.001767904 -0.000000143 6 6 0.001392762 0.000840138 -0.000000605 7 1 0.000534925 -0.000811103 -0.002130663 8 1 -0.000264130 0.000289216 0.000000187 9 1 0.000469715 0.000347808 -0.000000236 10 6 -0.001397156 -0.001694316 -0.000002210 11 6 0.000910698 -0.001117197 0.000012421 12 1 0.000385240 0.000096728 -0.000000173 13 1 0.000135360 -0.000334636 0.000000122 14 1 -0.000781112 0.000801560 0.000868885 15 16 -0.008302442 0.011217074 -0.000022245 16 8 0.010596045 -0.005458861 -0.000009423 17 8 0.001336995 -0.000966021 0.000019201 18 1 0.000534416 -0.000810357 0.002132309 19 1 -0.000782102 0.000803069 -0.000868578 ------------------------------------------------------------------- Cartesian Forces: Max 0.011217074 RMS 0.002631704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010314215 RMS 0.001331898 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -7.96D-04 DEPred=-6.62D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 1.6814D+00 2.9744D-01 Trust test= 1.20D+00 RLast= 9.91D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02121 0.02152 0.02199 0.02284 0.02373 Eigenvalues --- 0.04224 0.05297 0.05504 0.06481 0.06995 Eigenvalues --- 0.07891 0.09810 0.12459 0.12573 0.13162 Eigenvalues --- 0.14126 0.15998 0.16000 0.16012 0.16047 Eigenvalues --- 0.21963 0.22029 0.22598 0.24019 0.24539 Eigenvalues --- 0.24865 0.33650 0.33684 0.33687 0.33718 Eigenvalues --- 0.37091 0.37230 0.37230 0.37813 0.39503 Eigenvalues --- 0.39705 0.40101 0.41366 0.43255 0.44848 Eigenvalues --- 0.46959 0.48450 0.50868 0.54904 0.60457 Eigenvalues --- 1.06200 RFO step: Lambda=-2.65154358D-04 EMin= 1.80524094D-02 Quartic linear search produced a step of 0.27594. Iteration 1 RMS(Cart)= 0.00478736 RMS(Int)= 0.00003800 Iteration 2 RMS(Cart)= 0.00003324 RMS(Int)= 0.00002321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63123 -0.00179 0.00021 -0.00448 -0.00426 2.62696 R2 2.64978 -0.00105 0.00213 -0.00397 -0.00183 2.64795 R3 2.05753 -0.00013 0.00086 -0.00082 0.00004 2.05757 R4 2.67645 -0.00191 0.00187 -0.00543 -0.00356 2.67289 R5 2.05818 -0.00006 0.00070 -0.00042 0.00028 2.05846 R6 2.64694 -0.00099 0.00208 -0.00306 -0.00098 2.64595 R7 2.79939 0.00087 -0.00075 0.00080 0.00005 2.79944 R8 2.66663 -0.00186 0.00121 -0.00519 -0.00398 2.66265 R9 2.82864 0.00196 0.00216 0.00212 0.00429 2.83292 R10 2.63170 -0.00163 0.00046 -0.00429 -0.00382 2.62788 R11 2.05912 -0.00012 0.00045 -0.00052 -0.00007 2.05906 R12 2.05592 -0.00013 0.00075 -0.00079 -0.00004 2.05588 R13 2.08915 0.00227 0.00018 0.00503 0.00521 2.09436 R14 3.51530 0.00396 0.00766 0.00168 0.00933 3.52463 R15 2.08914 0.00228 0.00018 0.00503 0.00521 2.09436 R16 2.09275 0.00133 0.00163 0.00270 0.00433 2.09708 R17 2.68849 0.00240 -0.00063 0.00289 0.00227 2.69076 R18 2.09275 0.00133 0.00163 0.00270 0.00433 2.09709 R19 3.03778 -0.01031 -0.00101 -0.01073 -0.01174 3.02604 R20 2.70609 0.00161 0.00222 0.00611 0.00832 2.71441 A1 2.09191 -0.00004 0.00003 -0.00016 -0.00012 2.09179 A2 2.09375 0.00040 0.00096 0.00228 0.00324 2.09698 A3 2.09753 -0.00036 -0.00099 -0.00212 -0.00311 2.09441 A4 2.11551 -0.00019 0.00020 -0.00059 -0.00039 2.11511 A5 2.07993 0.00069 0.00168 0.00360 0.00528 2.08522 A6 2.08774 -0.00050 -0.00187 -0.00301 -0.00489 2.08286 A7 2.07071 0.00038 -0.00049 0.00111 0.00062 2.07133 A8 2.02747 0.00118 0.00238 0.00238 0.00477 2.03224 A9 2.18500 -0.00156 -0.00189 -0.00349 -0.00539 2.17961 A10 2.09107 -0.00025 0.00018 -0.00076 -0.00058 2.09048 A11 2.16123 -0.00016 -0.00266 0.00081 -0.00185 2.15938 A12 2.03089 0.00041 0.00249 -0.00005 0.00244 2.03333 A13 2.11151 -0.00004 -0.00005 -0.00014 -0.00020 2.11131 A14 2.08824 -0.00037 -0.00140 -0.00182 -0.00322 2.08502 A15 2.08344 0.00041 0.00145 0.00197 0.00342 2.08686 A16 2.08566 0.00014 0.00013 0.00055 0.00068 2.08634 A17 2.10003 -0.00042 -0.00100 -0.00223 -0.00324 2.09679 A18 2.09749 0.00027 0.00087 0.00169 0.00256 2.10005 A19 1.92425 0.00008 0.00371 -0.00154 0.00217 1.92642 A20 2.08079 -0.00049 0.00274 0.00005 0.00280 2.08358 A21 1.92427 0.00008 0.00371 -0.00157 0.00215 1.92642 A22 1.85246 0.00005 -0.00676 -0.00028 -0.00705 1.84540 A23 1.80884 0.00034 0.00312 0.00437 0.00734 1.81618 A24 1.85252 0.00005 -0.00676 -0.00028 -0.00706 1.84546 A25 1.94284 -0.00045 -0.00251 -0.00195 -0.00452 1.93833 A26 2.00874 0.00129 0.00556 0.00418 0.00975 2.01848 A27 1.94286 -0.00045 -0.00252 -0.00197 -0.00454 1.93832 A28 1.82724 -0.00011 0.00048 0.00142 0.00191 1.82915 A29 1.90734 -0.00016 -0.00130 -0.00301 -0.00437 1.90297 A30 1.82715 -0.00011 0.00048 0.00140 0.00189 1.82905 A31 1.74888 0.00174 -0.00132 0.00496 0.00363 1.75251 A32 1.72994 -0.00134 -0.01227 -0.00248 -0.01475 1.71518 A33 2.80437 -0.00040 0.01359 -0.00248 0.01112 2.81549 A34 2.38174 -0.00082 -0.00242 -0.00652 -0.00894 2.37280 D1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D13 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 D14 3.14154 0.00000 0.00001 0.00001 0.00002 3.14156 D15 3.14159 0.00000 0.00000 0.00002 0.00003 -3.14157 D16 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00001 D17 0.99313 0.00025 0.00388 0.00171 0.00561 0.99875 D18 3.14132 0.00000 -0.00001 -0.00003 -0.00005 3.14127 D19 -0.99358 -0.00025 -0.00391 -0.00180 -0.00573 -0.99932 D20 -2.14847 0.00025 0.00388 0.00169 0.00559 -2.14288 D21 -0.00029 0.00000 -0.00001 -0.00006 -0.00007 -0.00036 D22 2.14799 -0.00025 -0.00391 -0.00182 -0.00575 2.14224 D23 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D24 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -3.14155 0.00000 0.00000 -0.00001 -0.00002 -3.14157 D26 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 D27 -2.07511 -0.00042 -0.00266 -0.00331 -0.00594 -2.08105 D28 0.00018 0.00000 0.00001 0.00003 0.00004 0.00022 D29 2.07538 0.00042 0.00267 0.00334 0.00597 2.08135 D30 1.06645 -0.00042 -0.00266 -0.00330 -0.00592 1.06053 D31 -3.14144 0.00000 0.00001 0.00004 0.00005 -3.14139 D32 -1.06624 0.00042 0.00267 0.00335 0.00598 -1.06026 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D37 0.00039 0.00000 0.00001 0.00002 0.00002 0.00042 D38 3.14128 0.00000 -0.00001 -0.00006 -0.00007 3.14121 D39 2.18346 -0.00021 0.00117 -0.00229 -0.00118 2.18228 D40 -0.95883 -0.00021 0.00115 -0.00238 -0.00128 -0.96011 D41 -2.18276 0.00021 -0.00115 0.00237 0.00127 -2.18149 D42 0.95813 0.00021 -0.00117 0.00228 0.00117 0.95931 D43 0.00005 0.00000 -0.00001 -0.00008 -0.00009 -0.00004 D44 2.13863 0.00014 0.00052 0.00103 0.00158 2.14021 D45 -2.13848 -0.00014 -0.00054 -0.00116 -0.00173 -2.14021 D46 -0.00031 0.00000 0.00001 0.00005 0.00006 -0.00025 D47 -3.13980 0.00001 0.00013 0.00029 0.00043 -3.13938 Item Value Threshold Converged? Maximum Force 0.010314 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.022637 0.001800 NO RMS Displacement 0.004798 0.001200 NO Predicted change in Energy=-1.732019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.661005 -0.107417 0.000264 2 6 0 -5.271252 -0.075095 0.000066 3 6 0 -4.567142 1.151628 0.000203 4 6 0 -5.298034 2.345903 0.000556 5 6 0 -6.706434 2.304331 0.000748 6 6 0 -7.386523 1.091366 0.000604 7 1 0 -2.736806 0.479083 -0.873688 8 1 0 -7.185816 -1.061410 0.000158 9 1 0 -4.713385 -1.010692 -0.000191 10 6 0 -3.088375 1.063354 -0.000001 11 6 0 -4.668978 3.706655 0.000769 12 1 0 -7.270122 3.236800 0.001018 13 1 0 -8.474265 1.071518 0.000755 14 1 0 -4.960655 4.280633 0.904633 15 16 0 -2.078096 2.631197 -0.000369 16 8 0 -3.245245 3.727535 0.000307 17 8 0 -0.771273 2.034984 0.000063 18 1 0 -2.736562 0.479260 0.873702 19 1 0 -4.961139 4.281134 -0.902624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390128 0.000000 3 C 2.443247 1.414433 0.000000 4 C 2.806504 2.421146 1.400177 0.000000 5 C 2.412176 2.778744 2.430082 1.409014 0.000000 6 C 1.401234 2.415575 2.820025 2.436319 1.390613 7 H 4.062894 2.737513 2.136851 3.287735 4.455796 8 H 1.088821 2.153688 3.428556 3.895318 3.399709 9 H 2.146888 1.089292 2.167259 3.407131 3.868026 10 C 3.759573 2.461914 1.481399 2.554901 3.824968 11 C 4.302942 3.829408 2.557056 1.499119 2.473406 12 H 3.399237 3.868350 3.413802 2.163985 1.089606 13 H 2.162822 3.402060 3.907944 3.422353 2.155239 14 H 4.792082 4.459493 3.280780 2.162027 2.787566 15 S 5.338826 4.185722 2.895596 3.232552 4.639867 16 O 5.135589 4.308678 2.895291 2.474439 3.742371 17 O 6.267281 4.970135 3.897299 4.537425 5.941270 18 H 4.063044 2.737737 2.136844 3.287533 4.455650 19 H 4.792090 4.459569 3.280874 2.162025 2.787451 6 7 8 9 10 6 C 0.000000 7 H 4.770654 0.000000 8 H 2.162113 4.788572 0.000000 9 H 3.400635 2.624745 2.472952 0.000000 10 C 4.298239 1.108288 4.615588 2.634829 0.000000 11 C 3.771575 3.862018 5.391560 4.717556 3.079829 12 H 2.148589 5.377831 4.299038 4.957630 4.712841 13 H 1.087923 5.833872 2.491884 4.298816 5.385896 14 H 4.107740 4.749706 5.857205 5.373822 3.830754 15 S 5.527249 2.414163 6.302711 4.495342 1.865153 16 O 4.909131 3.402179 6.201782 4.960466 2.668795 17 O 6.682211 2.654729 7.122782 4.981604 2.512573 18 H 4.770651 1.747391 4.788800 2.625161 1.108285 19 H 4.107666 4.405007 5.857216 5.373935 3.830937 11 12 13 14 15 11 C 0.000000 12 H 2.643238 0.000000 13 H 4.628623 2.477582 0.000000 14 H 1.109728 2.690677 4.843642 0.000000 15 S 2.805224 5.227226 6.583585 3.442211 0.000000 16 O 1.423887 4.054683 5.864902 2.016520 1.601310 17 O 4.241060 6.609039 7.763012 4.838606 1.436403 18 H 3.861648 5.377617 5.833870 4.404314 2.414211 19 H 1.109731 2.690465 4.843530 1.807257 3.442135 16 17 18 19 16 O 0.000000 17 O 2.997543 0.000000 18 H 3.401892 2.654409 0.000000 19 H 2.016445 4.838905 4.749560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969843 -1.141048 -0.000060 2 6 0 -1.641925 -1.552251 -0.000029 3 6 0 -0.584333 -0.613038 0.000034 4 6 0 -0.897602 0.751644 0.000077 5 6 0 -2.246143 1.160006 0.000039 6 6 0 -3.276585 0.226200 -0.000029 7 1 0 0.937305 -1.832787 -0.873444 8 1 0 -3.770730 -1.878688 -0.000105 9 1 0 -1.410459 -2.616667 -0.000046 10 6 0 0.789640 -1.166880 0.000093 11 6 0 0.131441 1.841794 0.000184 12 1 0 -2.484120 2.223307 0.000068 13 1 0 -4.314198 0.553210 -0.000059 14 1 0 0.037285 2.478906 0.903908 15 16 0 2.245968 -0.001588 -0.000350 16 8 0 1.487940 1.408940 -0.000042 17 8 0 3.295428 -0.982347 0.000394 18 1 0 0.937400 -1.832344 0.873947 19 1 0 0.037184 2.479170 -0.903348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3515976 0.6605358 0.5190591 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5918310588 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000743 Ang= -0.09 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) = -0.446120847378E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9987 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 -0.000239997 -0.000556141 -0.000000165 2 6 0.000510805 -0.000123933 -0.000000859 3 6 -0.000544722 -0.000544207 0.000000573 4 6 0.000824101 0.000273539 0.000000778 5 6 -0.000056200 0.000572967 -0.000000261 6 6 -0.000560416 0.000088139 -0.000000141 7 1 -0.000119520 -0.000366110 -0.000601863 8 1 -0.000072257 0.000005426 -0.000000025 9 1 0.000105639 -0.000030968 -0.000000183 10 6 -0.000502289 -0.001712517 -0.000001071 11 6 -0.001197156 -0.000145302 0.000013251 12 1 -0.000079442 0.000084448 -0.000000002 13 1 -0.000062272 -0.000051481 0.000000153 14 1 -0.000034513 0.000224148 0.000066787 15 16 -0.004001319 0.006708810 -0.000028648 16 8 0.007355818 -0.005412385 -0.000006808 17 8 -0.001172091 0.001125669 0.000021462 18 1 -0.000119516 -0.000366419 0.000603709 19 1 -0.000034654 0.000226318 -0.000066689 ------------------------------------------------------------------- Cartesian Forces: Max 0.007355818 RMS 0.001651790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008038500 RMS 0.000911519 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.18D-04 DEPred=-1.73D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 1.6814D+00 1.2363D-01 Trust test= 1.26D+00 RLast= 4.12D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02153 0.02199 0.02284 0.02365 Eigenvalues --- 0.04246 0.05286 0.05477 0.06453 0.07035 Eigenvalues --- 0.07875 0.10200 0.12544 0.12581 0.13212 Eigenvalues --- 0.14080 0.15576 0.16000 0.16005 0.16030 Eigenvalues --- 0.20641 0.22003 0.22618 0.24003 0.24391 Eigenvalues --- 0.24764 0.33636 0.33662 0.33685 0.33689 Eigenvalues --- 0.36223 0.37095 0.37230 0.37230 0.39441 Eigenvalues --- 0.39774 0.40357 0.41326 0.43085 0.45309 Eigenvalues --- 0.46651 0.48446 0.48928 0.59087 0.59957 Eigenvalues --- 0.88152 RFO step: Lambda=-1.14652313D-04 EMin= 1.80520561D-02 Quartic linear search produced a step of 0.35530. Iteration 1 RMS(Cart)= 0.00256838 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62696 0.00065 -0.00151 0.00178 0.00026 2.62723 R2 2.64795 0.00070 -0.00065 0.00260 0.00194 2.64989 R3 2.05757 0.00003 0.00001 0.00035 0.00037 2.05794 R4 2.67289 0.00010 -0.00126 0.00113 -0.00013 2.67276 R5 2.05846 0.00008 0.00010 0.00049 0.00059 2.05905 R6 2.64595 0.00019 -0.00035 0.00231 0.00196 2.64791 R7 2.79944 0.00022 0.00002 0.00146 0.00148 2.80092 R8 2.66265 0.00041 -0.00142 0.00192 0.00051 2.66316 R9 2.83292 0.00005 0.00152 0.00035 0.00187 2.83479 R10 2.62788 0.00064 -0.00136 0.00176 0.00040 2.62827 R11 2.05906 0.00011 -0.00002 0.00057 0.00055 2.05961 R12 2.05588 0.00006 -0.00002 0.00046 0.00045 2.05632 R13 2.09436 0.00063 0.00185 0.00178 0.00364 2.09800 R14 3.52463 0.00275 0.00332 0.00135 0.00467 3.52930 R15 2.09436 0.00063 0.00185 0.00179 0.00364 2.09800 R16 2.09708 0.00018 0.00154 0.00058 0.00211 2.09920 R17 2.69076 0.00120 0.00081 0.00204 0.00284 2.69360 R18 2.09709 0.00018 0.00154 0.00058 0.00212 2.09921 R19 3.02604 -0.00804 -0.00417 -0.00970 -0.01387 3.01217 R20 2.71441 -0.00153 0.00296 -0.00336 -0.00040 2.71401 A1 2.09179 -0.00005 -0.00004 0.00000 -0.00004 2.09175 A2 2.09698 0.00009 0.00115 0.00055 0.00170 2.09868 A3 2.09441 -0.00004 -0.00111 -0.00055 -0.00166 2.09275 A4 2.11511 -0.00018 -0.00014 -0.00043 -0.00057 2.11455 A5 2.08522 0.00017 0.00188 0.00089 0.00276 2.08798 A6 2.08286 0.00001 -0.00174 -0.00046 -0.00220 2.08066 A7 2.07133 0.00037 0.00022 0.00077 0.00099 2.07232 A8 2.03224 0.00053 0.00169 0.00118 0.00287 2.03511 A9 2.17961 -0.00089 -0.00191 -0.00194 -0.00385 2.17576 A10 2.09048 -0.00003 -0.00021 -0.00031 -0.00052 2.08996 A11 2.15938 0.00011 -0.00066 0.00124 0.00058 2.15995 A12 2.03333 -0.00008 0.00087 -0.00093 -0.00006 2.03327 A13 2.11131 -0.00011 -0.00007 -0.00025 -0.00032 2.11099 A14 2.08502 0.00008 -0.00114 0.00021 -0.00093 2.08409 A15 2.08686 0.00003 0.00121 0.00004 0.00125 2.08811 A16 2.08634 0.00000 0.00024 0.00022 0.00046 2.08681 A17 2.09679 -0.00005 -0.00115 -0.00055 -0.00170 2.09510 A18 2.10005 0.00005 0.00091 0.00032 0.00123 2.10128 A19 1.92642 -0.00002 0.00077 -0.00125 -0.00049 1.92593 A20 2.08358 -0.00083 0.00099 -0.00180 -0.00080 2.08278 A21 1.92642 -0.00002 0.00076 -0.00127 -0.00051 1.92590 A22 1.84540 0.00048 -0.00251 0.00150 -0.00101 1.84439 A23 1.81618 0.00005 0.00261 0.00200 0.00460 1.82078 A24 1.84546 0.00048 -0.00251 0.00151 -0.00100 1.84446 A25 1.93833 0.00010 -0.00161 0.00083 -0.00078 1.93754 A26 2.01848 0.00001 0.00346 -0.00035 0.00310 2.02159 A27 1.93832 0.00010 -0.00161 0.00083 -0.00080 1.93752 A28 1.82915 -0.00005 0.00068 -0.00011 0.00057 1.82972 A29 1.90297 -0.00013 -0.00155 -0.00126 -0.00283 1.90014 A30 1.82905 -0.00005 0.00067 -0.00013 0.00055 1.82959 A31 1.75251 0.00086 0.00129 0.00337 0.00467 1.75718 A32 1.71518 0.00030 -0.00524 0.00147 -0.00377 1.71141 A33 2.81549 -0.00116 0.00395 -0.00485 -0.00090 2.81459 A34 2.37280 0.00074 -0.00318 -0.00052 -0.00370 2.36911 D1 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 3.14157 0.00000 -0.00001 -0.00002 -0.00002 3.14155 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 D13 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D15 -3.14157 0.00000 0.00001 0.00002 0.00003 -3.14154 D16 0.00001 0.00000 0.00001 0.00003 0.00004 0.00005 D17 0.99875 0.00002 0.00199 0.00043 0.00242 1.00117 D18 3.14127 0.00000 -0.00002 -0.00006 -0.00007 3.14120 D19 -0.99932 -0.00002 -0.00204 -0.00054 -0.00258 -1.00190 D20 -2.14288 0.00002 0.00199 0.00041 0.00240 -2.14048 D21 -0.00036 0.00000 -0.00002 -0.00007 -0.00010 -0.00046 D22 2.14224 -0.00002 -0.00204 -0.00056 -0.00260 2.13964 D23 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D26 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D27 -2.08105 -0.00002 -0.00211 -0.00020 -0.00230 -2.08335 D28 0.00022 0.00000 0.00001 0.00005 0.00006 0.00028 D29 2.08135 0.00002 0.00212 0.00027 0.00238 2.08373 D30 1.06053 -0.00002 -0.00211 -0.00020 -0.00229 1.05824 D31 -3.14139 0.00000 0.00002 0.00005 0.00007 -3.14132 D32 -1.06026 0.00002 0.00213 0.00027 0.00239 -1.05787 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D36 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D37 0.00042 0.00000 0.00001 0.00004 0.00005 0.00047 D38 3.14121 -0.00001 -0.00002 -0.00008 -0.00010 3.14111 D39 2.18228 -0.00022 -0.00042 -0.00167 -0.00210 2.18019 D40 -0.96011 -0.00023 -0.00045 -0.00179 -0.00225 -0.96235 D41 -2.18149 0.00022 0.00045 0.00177 0.00222 -2.17927 D42 0.95931 0.00022 0.00042 0.00165 0.00207 0.96137 D43 -0.00004 0.00000 -0.00003 -0.00009 -0.00012 -0.00017 D44 2.14021 0.00009 0.00056 0.00067 0.00124 2.14145 D45 -2.14021 -0.00010 -0.00061 -0.00083 -0.00145 -2.14166 D46 -0.00025 0.00000 0.00002 0.00004 0.00007 -0.00018 D47 -3.13938 0.00001 0.00015 0.00037 0.00052 -3.13885 Item Value Threshold Converged? Maximum Force 0.008038 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.008643 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-7.351417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.662625 -0.108775 0.000243 2 6 0 -5.272694 -0.078209 0.000035 3 6 0 -4.567762 1.147961 0.000185 4 6 0 -5.297184 2.344352 0.000559 5 6 0 -6.705900 2.304410 0.000770 6 6 0 -7.387110 1.091835 0.000614 7 1 0 -2.734954 0.480382 -0.876719 8 1 0 -7.190358 -1.061380 0.000126 9 1 0 -4.713264 -1.013236 -0.000242 10 6 0 -3.088025 1.062853 0.000002 11 6 0 -4.666211 3.705305 0.000765 12 1 0 -7.267784 3.238307 0.001061 13 1 0 -8.475081 1.071556 0.000779 14 1 0 -4.959895 4.280382 0.904654 15 16 0 -2.081074 2.635771 -0.000464 16 8 0 -3.241020 3.729056 0.000194 17 8 0 -0.774921 2.038599 0.000168 18 1 0 -2.734754 0.480685 0.876843 19 1 0 -4.960492 4.280913 -0.902600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390268 0.000000 3 C 2.442916 1.414363 0.000000 4 C 2.807537 2.422684 1.401216 0.000000 5 C 2.413573 2.780459 2.430844 1.409282 0.000000 6 C 1.402263 2.416560 2.819907 2.436512 1.390822 7 H 4.067280 2.742416 2.138646 3.287707 4.457070 8 H 1.089016 2.155008 3.429168 3.896551 3.400476 9 H 2.148967 1.089604 2.166090 3.407984 3.870061 10 C 3.761712 2.464710 1.482182 2.553942 3.824981 11 C 4.304983 3.831814 2.559238 1.500107 2.474437 12 H 3.401349 3.870357 3.414625 2.163890 1.089898 13 H 2.162910 3.402536 3.908066 3.423309 2.156370 14 H 4.793950 4.462454 3.283884 2.163184 2.787472 15 S 5.340707 4.189526 2.897792 3.229286 4.636681 16 O 5.141628 4.315434 2.902119 2.478955 3.746333 17 O 6.267079 4.971000 3.896008 4.532587 5.936932 18 H 4.067440 2.742680 2.138623 3.287427 4.456846 19 H 4.793928 4.462529 3.283998 2.163176 2.787309 6 7 8 9 10 6 C 0.000000 7 H 4.773483 0.000000 8 H 2.162185 4.795467 0.000000 9 H 3.403054 2.629224 2.477561 0.000000 10 C 4.299183 1.110212 4.619685 2.636578 0.000000 11 C 3.772734 3.860033 5.393755 4.718776 3.077860 12 H 2.149786 5.378028 4.300384 4.959959 4.712004 13 H 1.088160 5.836827 2.489966 4.300887 5.387063 14 H 4.107980 4.750122 5.858972 5.376064 3.830769 15 S 5.526098 2.416833 6.306640 4.499298 1.867625 16 O 4.913757 3.402787 6.208506 4.965565 2.670590 17 O 6.679626 2.653055 7.125145 4.982394 2.510485 18 H 4.773437 1.753562 4.795727 2.629749 1.110212 19 H 4.107857 4.404285 5.858951 5.376187 3.831023 11 12 13 14 15 11 C 0.000000 12 H 2.643155 0.000000 13 H 4.630780 2.480398 0.000000 14 H 1.110847 2.688634 4.844594 0.000000 15 S 2.797648 5.221591 6.582560 3.436801 0.000000 16 O 1.425389 4.056558 5.870069 2.019045 1.593972 17 O 4.233207 6.602770 7.760647 4.832980 1.436193 18 H 3.859562 5.377717 5.836778 4.403378 2.416891 19 H 1.110853 2.688350 4.844420 1.807254 3.436770 16 17 18 19 16 O 0.000000 17 O 2.989864 0.000000 18 H 3.402460 2.652659 0.000000 19 H 2.018952 4.833422 4.749954 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973606 -1.137178 -0.000086 2 6 0 -1.646816 -1.552478 -0.000063 3 6 0 -0.586944 -0.615945 0.000028 4 6 0 -0.895701 0.750830 0.000104 5 6 0 -2.243286 1.163250 0.000083 6 6 0 -3.276337 0.232018 -0.000012 7 1 0 0.936442 -1.834491 -0.876470 8 1 0 -3.778134 -1.871133 -0.000154 9 1 0 -1.415594 -2.617265 -0.000110 10 6 0 0.787967 -1.169555 0.000107 11 6 0 0.137172 1.838715 0.000218 12 1 0 -2.477196 2.227752 0.000143 13 1 0 -4.313718 0.560550 -0.000028 14 1 0 0.042602 2.477669 0.903974 15 16 0 2.244847 -0.000999 -0.000418 16 8 0 1.495194 1.405688 -0.000115 17 8 0 3.291609 -0.984328 0.000522 18 1 0 0.936530 -1.833932 0.877092 19 1 0 0.042412 2.478016 -0.903280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3524502 0.6604544 0.5190620 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5633298454 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000702 Ang= 0.08 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) = -0.447175645899E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9987 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 -0.000489213 0.000184248 0.000000278 2 6 0.000623110 0.000102069 -0.000001433 3 6 -0.000160203 0.000617102 0.000000912 4 6 0.001458615 0.000021135 0.000000474 5 6 0.000191002 0.000428104 -0.000001005 6 6 -0.000041648 -0.000453427 -0.000000062 7 1 -0.000383628 0.000135364 0.000488514 8 1 0.000136903 0.000075775 -0.000000110 9 1 -0.000204926 0.000004851 -0.000000037 10 6 -0.000875971 -0.002222211 0.000001372 11 6 -0.001987571 0.000340754 0.000014833 12 1 -0.000100569 -0.000149014 0.000000049 13 1 0.000110626 0.000081120 0.000000093 14 1 0.000302809 -0.000172313 -0.000342161 15 16 -0.002135202 0.004639966 -0.000039025 16 8 0.004349268 -0.004696840 -0.000003998 17 8 -0.000713487 0.001098530 0.000026320 18 1 -0.000383092 0.000134660 -0.000487466 19 1 0.000303178 -0.000169875 0.000342453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004696840 RMS 0.001210984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005563059 RMS 0.000671817 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.05D-04 DEPred=-7.35D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.6814D+00 6.6183D-02 Trust test= 1.43D+00 RLast= 2.21D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02020 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02364 Eigenvalues --- 0.04254 0.05285 0.05470 0.06450 0.06901 Eigenvalues --- 0.07963 0.09504 0.12575 0.12599 0.13227 Eigenvalues --- 0.14145 0.15545 0.16000 0.16005 0.16062 Eigenvalues --- 0.21061 0.22013 0.22598 0.23886 0.24261 Eigenvalues --- 0.24775 0.31113 0.33653 0.33684 0.33687 Eigenvalues --- 0.33861 0.37115 0.37230 0.37230 0.39338 Eigenvalues --- 0.39775 0.40282 0.40375 0.41917 0.45255 Eigenvalues --- 0.46647 0.47922 0.48463 0.59625 0.61200 Eigenvalues --- 0.73063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.04655402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77081 -0.77081 Iteration 1 RMS(Cart)= 0.00267790 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62723 0.00019 0.00020 -0.00041 -0.00020 2.62702 R2 2.64989 -0.00033 0.00150 -0.00178 -0.00028 2.64961 R3 2.05794 -0.00013 0.00028 -0.00046 -0.00018 2.05777 R4 2.67276 -0.00019 -0.00010 -0.00078 -0.00089 2.67187 R5 2.05905 -0.00011 0.00045 -0.00042 0.00004 2.05909 R6 2.64791 -0.00071 0.00151 -0.00154 -0.00002 2.64789 R7 2.80092 -0.00058 0.00114 -0.00029 0.00086 2.80178 R8 2.66316 0.00000 0.00039 -0.00060 -0.00021 2.66295 R9 2.83479 -0.00105 0.00144 -0.00167 -0.00023 2.83456 R10 2.62827 0.00012 0.00031 -0.00051 -0.00021 2.62807 R11 2.05961 -0.00008 0.00042 -0.00040 0.00002 2.05963 R12 2.05632 -0.00011 0.00034 -0.00043 -0.00009 2.05624 R13 2.09800 -0.00058 0.00280 -0.00122 0.00158 2.09958 R14 3.52930 0.00206 0.00360 0.00177 0.00537 3.53467 R15 2.09800 -0.00058 0.00281 -0.00122 0.00159 2.09959 R16 2.09920 -0.00045 0.00163 -0.00080 0.00083 2.10003 R17 2.69360 0.00043 0.00219 0.00146 0.00365 2.69724 R18 2.09921 -0.00045 0.00163 -0.00079 0.00084 2.10005 R19 3.01217 -0.00556 -0.01069 -0.00709 -0.01778 2.99439 R20 2.71401 -0.00111 -0.00031 -0.00101 -0.00131 2.71270 A1 2.09175 -0.00004 -0.00003 -0.00008 -0.00011 2.09164 A2 2.09868 -0.00007 0.00131 -0.00024 0.00107 2.09975 A3 2.09275 0.00010 -0.00128 0.00032 -0.00096 2.09180 A4 2.11455 -0.00006 -0.00044 0.00023 -0.00021 2.11434 A5 2.08798 -0.00015 0.00213 -0.00094 0.00119 2.08917 A6 2.08066 0.00021 -0.00169 0.00071 -0.00098 2.07968 A7 2.07232 0.00015 0.00076 -0.00012 0.00064 2.07296 A8 2.03511 -0.00001 0.00221 -0.00062 0.00159 2.03669 A9 2.17576 -0.00013 -0.00297 0.00074 -0.00222 2.17354 A10 2.08996 0.00004 -0.00040 -0.00011 -0.00051 2.08945 A11 2.15995 0.00022 0.00045 0.00121 0.00165 2.16161 A12 2.03327 -0.00026 -0.00005 -0.00109 -0.00114 2.03213 A13 2.11099 -0.00004 -0.00025 0.00023 -0.00001 2.11098 A14 2.08409 0.00019 -0.00072 0.00060 -0.00011 2.08397 A15 2.08811 -0.00015 0.00097 -0.00084 0.00013 2.08824 A16 2.08681 -0.00005 0.00036 -0.00015 0.00021 2.08702 A17 2.09510 0.00011 -0.00131 0.00031 -0.00099 2.09410 A18 2.10128 -0.00006 0.00095 -0.00017 0.00078 2.10206 A19 1.92593 0.00003 -0.00038 -0.00031 -0.00068 1.92525 A20 2.08278 -0.00076 -0.00062 -0.00196 -0.00257 2.08021 A21 1.92590 0.00002 -0.00040 -0.00031 -0.00071 1.92519 A22 1.84439 0.00045 -0.00078 0.00142 0.00064 1.84503 A23 1.82078 -0.00010 0.00354 0.00004 0.00359 1.82436 A24 1.84446 0.00045 -0.00077 0.00144 0.00066 1.84513 A25 1.93754 0.00028 -0.00060 0.00165 0.00104 1.93859 A26 2.02159 -0.00057 0.00239 -0.00325 -0.00086 2.02073 A27 1.93752 0.00028 -0.00061 0.00165 0.00104 1.93856 A28 1.82972 0.00003 0.00044 -0.00023 0.00022 1.82994 A29 1.90014 -0.00004 -0.00218 0.00037 -0.00182 1.89832 A30 1.82959 0.00002 0.00042 -0.00025 0.00017 1.82976 A31 1.75718 -0.00014 0.00360 -0.00050 0.00311 1.76028 A32 1.71141 0.00102 -0.00291 0.00373 0.00082 1.71223 A33 2.81459 -0.00088 -0.00069 -0.00323 -0.00392 2.81067 A34 2.36911 0.00138 -0.00285 0.00376 0.00090 2.37001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14158 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D6 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D7 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 3.14155 0.00000 -0.00002 -0.00002 -0.00003 3.14151 D11 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14159 D12 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00007 D13 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 D14 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D15 -3.14154 0.00000 0.00003 0.00002 0.00004 -3.14149 D16 0.00005 0.00000 0.00003 0.00002 0.00005 0.00010 D17 1.00117 -0.00005 0.00187 -0.00022 0.00164 1.00281 D18 3.14120 0.00000 -0.00006 -0.00008 -0.00014 3.14106 D19 -1.00190 0.00004 -0.00199 0.00008 -0.00191 -1.00380 D20 -2.14048 -0.00005 0.00185 -0.00024 0.00161 -2.13887 D21 -0.00046 0.00000 -0.00007 -0.00009 -0.00017 -0.00062 D22 2.13964 0.00004 -0.00200 0.00007 -0.00193 2.13771 D23 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D24 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D25 -3.14159 0.00000 -0.00001 0.00000 -0.00002 3.14158 D26 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D27 -2.08335 0.00016 -0.00177 0.00142 -0.00035 -2.08370 D28 0.00028 0.00000 0.00005 0.00007 0.00012 0.00041 D29 2.08373 -0.00016 0.00184 -0.00130 0.00053 2.08426 D30 1.05824 0.00016 -0.00177 0.00142 -0.00035 1.05789 D31 -3.14132 0.00000 0.00005 0.00007 0.00013 -3.14119 D32 -1.05787 -0.00016 0.00184 -0.00130 0.00054 -1.05733 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00047 0.00000 0.00004 0.00007 0.00010 0.00057 D38 3.14111 -0.00001 -0.00008 -0.00010 -0.00018 3.14093 D39 2.18019 -0.00013 -0.00162 -0.00054 -0.00215 2.17803 D40 -0.96235 -0.00013 -0.00173 -0.00070 -0.00243 -0.96479 D41 -2.17927 0.00013 0.00171 0.00066 0.00237 -2.17690 D42 0.96137 0.00012 0.00159 0.00050 0.00209 0.96346 D43 -0.00017 0.00000 -0.00010 -0.00010 -0.00020 -0.00036 D44 2.14145 0.00001 0.00096 -0.00020 0.00076 2.14221 D45 -2.14166 -0.00002 -0.00112 0.00001 -0.00111 -2.14276 D46 -0.00018 0.00000 0.00005 0.00003 0.00008 -0.00010 D47 -3.13885 0.00002 0.00040 0.00051 0.00091 -3.13795 Item Value Threshold Converged? Maximum Force 0.005563 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.018037 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-5.985148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.663874 -0.108966 0.000211 2 6 0 -5.274017 -0.079933 -0.000009 3 6 0 -4.568225 1.145202 0.000164 4 6 0 -5.295809 2.342696 0.000563 5 6 0 -6.704454 2.304190 0.000795 6 6 0 -7.386825 1.092394 0.000622 7 1 0 -2.734855 0.479771 -0.878509 8 1 0 -7.193628 -1.060341 0.000076 9 1 0 -4.714497 -1.014929 -0.000312 10 6 0 -3.087976 1.061093 0.000012 11 6 0 -4.665053 3.703613 0.000767 12 1 0 -7.265287 3.238734 0.001113 13 1 0 -8.474755 1.072356 0.000806 14 1 0 -4.958555 4.279908 0.904482 15 16 0 -2.084642 2.639691 -0.000650 16 8 0 -3.237916 3.726339 0.000007 17 8 0 -0.776694 2.048144 0.000331 18 1 0 -2.734706 0.480288 0.878820 19 1 0 -4.959340 4.280517 -0.902316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390160 0.000000 3 C 2.442269 1.413894 0.000000 4 C 2.807534 2.422727 1.401204 0.000000 5 C 2.413497 2.780323 2.430376 1.409171 0.000000 6 C 1.402114 2.416260 2.819095 2.436309 1.390712 7 H 4.068901 2.744517 2.139185 3.286601 4.456389 8 H 1.088923 2.155483 3.428871 3.896457 3.399907 9 H 2.149614 1.089624 2.165077 3.407575 3.869946 10 C 3.762457 2.465910 1.482636 2.552848 3.824160 11 C 4.304770 3.832239 2.560243 1.499983 2.473366 12 H 3.401293 3.870234 3.414238 2.163730 1.089911 13 H 2.162131 3.401837 3.907210 3.423370 2.156707 14 H 4.794584 4.463836 3.285808 2.164163 2.787162 15 S 5.340832 4.191476 2.898566 3.224873 4.631979 16 O 5.142641 4.316644 2.903789 2.479797 3.746918 17 O 6.269929 4.975402 3.897565 4.528705 5.933287 18 H 4.069095 2.744866 2.139144 3.286206 4.456057 19 H 4.794533 4.463934 3.285977 2.164151 2.786915 6 7 8 9 10 6 C 0.000000 7 H 4.773784 0.000000 8 H 2.161387 4.798387 0.000000 9 H 3.403256 2.631414 2.479547 0.000000 10 C 4.298963 1.111049 4.621348 2.637316 0.000000 11 C 3.771804 3.859009 5.393417 4.718801 3.077350 12 H 2.149778 5.376842 4.299672 4.959857 4.710844 13 H 1.088115 5.837021 2.487908 4.300732 5.386791 14 H 4.107762 4.750257 5.859331 5.377129 3.831175 15 S 5.523340 2.420469 6.308088 4.502487 1.870468 16 O 4.914379 3.400745 6.209667 4.965875 2.669460 17 O 6.678869 2.658298 7.130198 4.988859 2.513224 18 H 4.773691 1.757329 4.798720 2.632133 1.111053 19 H 4.107567 4.403928 5.859276 5.377295 3.831565 11 12 13 14 15 11 C 0.000000 12 H 2.641464 0.000000 13 H 4.630048 2.481130 0.000000 14 H 1.111288 2.687217 4.844449 0.000000 15 S 2.791139 5.215165 6.579521 3.430591 0.000000 16 O 1.427319 4.056782 5.870955 2.021166 1.584564 17 O 4.226099 6.596920 7.759659 4.825580 1.435498 18 H 3.858373 5.376389 5.836919 4.402644 2.420552 19 H 1.111297 2.686799 4.844179 1.806798 3.430627 16 17 18 19 16 O 0.000000 17 O 2.978917 0.000000 18 H 3.400349 2.657767 0.000000 19 H 2.021040 4.826260 4.750072 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976609 -1.132623 -0.000128 2 6 0 -1.651098 -1.551630 -0.000112 3 6 0 -0.589136 -0.618177 0.000027 4 6 0 -0.893450 0.749582 0.000149 5 6 0 -2.239795 1.165654 0.000144 6 6 0 -3.275294 0.237309 0.000006 7 1 0 0.933384 -1.837471 -0.878246 8 1 0 -3.783918 -1.863381 -0.000234 9 1 0 -1.421611 -2.616813 -0.000201 10 6 0 0.785627 -1.173367 0.000140 11 6 0 0.141075 1.835725 0.000290 12 1 0 -2.470672 2.230831 0.000247 13 1 0 -4.311992 0.567837 0.000005 14 1 0 0.048159 2.475919 0.903882 15 16 0 2.242912 -0.000775 -0.000548 16 8 0 1.499864 1.398769 -0.000227 17 8 0 3.291490 -0.981152 0.000733 18 1 0 0.933477 -1.836721 0.879083 19 1 0 0.047832 2.476432 -0.902916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3577381 0.6604471 0.5193207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6152542367 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000567 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448002070181E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9987 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 -0.000546685 0.000081953 0.000000376 2 6 0.000738137 -0.000138876 -0.000002027 3 6 0.000686434 0.001086719 0.000001005 4 6 0.001327563 0.000280775 0.000000325 5 6 0.000059484 0.000548561 -0.000001575 6 6 -0.000200670 -0.000475981 0.000000129 7 1 -0.000404564 0.000468473 0.001108685 8 1 0.000209234 -0.000031785 -0.000000147 9 1 -0.000294167 -0.000060549 0.000000045 10 6 -0.000895601 -0.002331169 0.000004447 11 6 -0.001854288 0.000867769 0.000018479 12 1 -0.000134637 -0.000162915 0.000000056 13 1 0.000068142 0.000181782 0.000000052 14 1 0.000484221 -0.000419875 -0.000529343 15 16 -0.000204815 0.002434263 -0.000056025 16 8 0.001200203 -0.003048622 -0.000000728 17 8 -0.000319297 0.000668878 0.000035250 18 1 -0.000403606 0.000467778 -0.001108970 19 1 0.000484913 -0.000417181 0.000529968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048622 RMS 0.000810466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480412 RMS 0.000458717 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -8.26D-05 DEPred=-5.99D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 1.6814D+00 6.5552D-02 Trust test= 1.38D+00 RLast= 2.19D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02011 0.02020 Eigenvalues --- 0.02124 0.02154 0.02199 0.02285 0.02366 Eigenvalues --- 0.04253 0.05283 0.05472 0.06462 0.06866 Eigenvalues --- 0.07939 0.09574 0.12464 0.12559 0.13224 Eigenvalues --- 0.14152 0.15740 0.16000 0.16012 0.16082 Eigenvalues --- 0.18450 0.22004 0.22625 0.24086 0.24592 Eigenvalues --- 0.25136 0.26700 0.33652 0.33684 0.33688 Eigenvalues --- 0.33778 0.37130 0.37230 0.37230 0.39407 Eigenvalues --- 0.39761 0.39923 0.40388 0.41777 0.45408 Eigenvalues --- 0.46945 0.48153 0.48468 0.60226 0.62855 Eigenvalues --- 0.64975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.61661168D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33311 -2.17978 0.84667 Iteration 1 RMS(Cart)= 0.00270448 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62702 0.00032 -0.00049 0.00113 0.00063 2.62765 R2 2.64961 -0.00009 -0.00202 0.00215 0.00013 2.64974 R3 2.05777 -0.00007 -0.00055 0.00035 -0.00019 2.05757 R4 2.67187 0.00015 -0.00107 0.00104 -0.00003 2.67185 R5 2.05909 -0.00010 -0.00045 0.00019 -0.00026 2.05883 R6 2.64789 -0.00035 -0.00169 0.00180 0.00011 2.64800 R7 2.80178 -0.00083 -0.00011 -0.00047 -0.00059 2.80119 R8 2.66295 0.00022 -0.00071 0.00119 0.00048 2.66342 R9 2.83456 -0.00122 -0.00189 -0.00021 -0.00209 2.83246 R10 2.62807 0.00025 -0.00061 0.00113 0.00051 2.62858 R11 2.05963 -0.00007 -0.00043 0.00022 -0.00021 2.05942 R12 2.05624 -0.00007 -0.00049 0.00032 -0.00017 2.05607 R13 2.09958 -0.00125 -0.00097 -0.00159 -0.00256 2.09701 R14 3.53467 0.00125 0.00321 0.00259 0.00579 3.54047 R15 2.09959 -0.00125 -0.00096 -0.00160 -0.00256 2.09703 R16 2.10003 -0.00078 -0.00068 -0.00095 -0.00163 2.09840 R17 2.69724 -0.00019 0.00246 0.00014 0.00260 2.69984 R18 2.10005 -0.00078 -0.00068 -0.00094 -0.00162 2.09843 R19 2.99439 -0.00248 -0.01196 -0.00248 -0.01444 2.97996 R20 2.71270 -0.00057 -0.00141 -0.00065 -0.00207 2.71063 A1 2.09164 0.00000 -0.00012 0.00012 0.00001 2.09164 A2 2.09975 -0.00020 -0.00001 -0.00095 -0.00096 2.09879 A3 2.09180 0.00021 0.00013 0.00083 0.00096 2.09275 A4 2.11434 0.00001 0.00020 -0.00003 0.00017 2.11451 A5 2.08917 -0.00030 -0.00076 -0.00052 -0.00128 2.08789 A6 2.07968 0.00029 0.00055 0.00056 0.00111 2.08079 A7 2.07296 -0.00002 0.00002 -0.00012 -0.00011 2.07285 A8 2.03669 -0.00037 -0.00031 -0.00115 -0.00146 2.03523 A9 2.17354 0.00039 0.00030 0.00127 0.00156 2.17510 A10 2.08945 0.00010 -0.00024 0.00032 0.00008 2.08952 A11 2.16161 0.00008 0.00171 -0.00039 0.00132 2.16293 A12 2.03213 -0.00018 -0.00147 0.00007 -0.00140 2.03073 A13 2.11098 -0.00002 0.00025 -0.00020 0.00005 2.11103 A14 2.08397 0.00021 0.00063 0.00041 0.00104 2.08501 A15 2.08824 -0.00020 -0.00089 -0.00020 -0.00109 2.08714 A16 2.08702 -0.00007 -0.00011 -0.00008 -0.00020 2.08682 A17 2.09410 0.00022 0.00011 0.00086 0.00097 2.09508 A18 2.10206 -0.00015 0.00000 -0.00078 -0.00078 2.10129 A19 1.92525 0.00012 -0.00050 0.00104 0.00055 1.92580 A20 2.08021 -0.00057 -0.00275 -0.00128 -0.00404 2.07617 A21 1.92519 0.00012 -0.00051 0.00104 0.00053 1.92572 A22 1.84503 0.00028 0.00170 -0.00023 0.00147 1.84651 A23 1.82436 -0.00019 0.00089 -0.00036 0.00053 1.82489 A24 1.84513 0.00028 0.00173 -0.00021 0.00152 1.84665 A25 1.93859 0.00032 0.00206 0.00106 0.00310 1.94169 A26 2.02073 -0.00078 -0.00378 -0.00195 -0.00571 2.01502 A27 1.93856 0.00032 0.00206 0.00106 0.00310 1.94166 A28 1.82994 0.00004 -0.00020 -0.00074 -0.00094 1.82900 A29 1.89832 0.00005 -0.00003 0.00134 0.00130 1.89962 A30 1.82976 0.00004 -0.00024 -0.00077 -0.00101 1.82876 A31 1.76028 -0.00067 0.00019 -0.00110 -0.00092 1.75937 A32 1.71223 0.00098 0.00428 -0.00048 0.00380 1.71604 A33 2.81067 -0.00032 -0.00447 0.00158 -0.00289 2.80778 A34 2.37001 0.00154 0.00433 0.00344 0.00778 2.37779 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D6 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D7 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D8 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D9 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D10 3.14151 0.00000 -0.00003 -0.00001 -0.00003 3.14148 D11 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D12 -0.00007 0.00000 -0.00002 -0.00001 -0.00003 -0.00010 D13 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D14 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D15 -3.14149 0.00000 0.00003 0.00001 0.00004 -3.14145 D16 0.00010 0.00000 0.00003 0.00000 0.00004 0.00013 D17 1.00281 -0.00005 0.00014 0.00030 0.00044 1.00325 D18 3.14106 0.00000 -0.00012 -0.00010 -0.00023 3.14083 D19 -1.00380 0.00004 -0.00036 -0.00047 -0.00083 -1.00463 D20 -2.13887 -0.00005 0.00012 0.00029 0.00041 -2.13846 D21 -0.00062 0.00000 -0.00014 -0.00011 -0.00025 -0.00088 D22 2.13771 0.00004 -0.00038 -0.00048 -0.00086 2.13684 D23 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D24 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14158 D25 3.14158 0.00000 -0.00001 0.00000 0.00000 3.14158 D26 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D27 -2.08370 0.00025 0.00148 0.00165 0.00314 -2.08057 D28 0.00041 0.00000 0.00011 0.00010 0.00021 0.00062 D29 2.08426 -0.00025 -0.00131 -0.00149 -0.00280 2.08146 D30 1.05789 0.00025 0.00148 0.00165 0.00313 1.06102 D31 -3.14119 0.00000 0.00011 0.00010 0.00021 -3.14098 D32 -1.05733 -0.00025 -0.00131 -0.00150 -0.00281 -1.06014 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 0.00057 0.00000 0.00010 0.00010 0.00020 0.00077 D38 3.14093 -0.00001 -0.00015 -0.00012 -0.00027 3.14066 D39 2.17803 -0.00001 -0.00109 0.00037 -0.00072 2.17731 D40 -0.96479 -0.00002 -0.00134 0.00016 -0.00119 -0.96598 D41 -2.17690 0.00001 0.00129 -0.00020 0.00109 -2.17581 D42 0.96346 0.00000 0.00104 -0.00042 0.00062 0.96409 D43 -0.00036 0.00000 -0.00016 -0.00010 -0.00026 -0.00062 D44 2.14221 -0.00005 -0.00004 -0.00053 -0.00056 2.14165 D45 -2.14276 0.00004 -0.00024 0.00034 0.00009 -2.14267 D46 -0.00010 0.00000 0.00005 0.00001 0.00006 -0.00005 D47 -3.13795 0.00002 0.00077 0.00068 0.00144 -3.13650 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.019591 0.001800 NO RMS Displacement 0.002707 0.001200 NO Predicted change in Energy=-2.844070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.664220 -0.108762 0.000171 2 6 0 -5.274024 -0.079940 -0.000055 3 6 0 -4.567839 1.144951 0.000145 4 6 0 -5.295188 2.342656 0.000567 5 6 0 -6.704096 2.304561 0.000809 6 6 0 -7.387023 1.092765 0.000616 7 1 0 -2.735779 0.477449 -0.877481 8 1 0 -7.193158 -1.060473 0.000015 9 1 0 -4.715920 -1.015622 -0.000380 10 6 0 -3.088052 1.058219 0.000029 11 6 0 -4.666395 3.703261 0.000791 12 1 0 -7.265568 3.238591 0.001152 13 1 0 -8.474885 1.073951 0.000812 14 1 0 -4.955828 4.280244 0.904321 15 16 0 -2.086648 2.641671 -0.000966 16 8 0 -3.237791 3.719429 -0.000252 17 8 0 -0.776136 2.058512 0.000539 18 1 0 -2.735666 0.478295 0.878062 19 1 0 -4.956892 4.281011 -0.901923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390494 0.000000 3 C 2.442664 1.413880 0.000000 4 C 2.807792 2.422689 1.401261 0.000000 5 C 2.413652 2.780459 2.430697 1.409423 0.000000 6 C 1.402181 2.416609 2.819667 2.436801 1.390985 7 H 4.067747 2.742854 2.138278 3.286417 4.456150 8 H 1.088821 2.155114 3.428731 3.896611 3.400388 9 H 2.149015 1.089487 2.165643 3.407871 3.869943 10 C 3.761757 2.464524 1.482326 2.553669 3.824806 11 C 4.303815 3.831687 2.560207 1.498875 2.471556 12 H 3.400940 3.870258 3.414831 2.164509 1.089800 13 H 2.162711 3.402496 3.907691 3.423461 2.156408 14 H 4.795776 4.464343 3.286051 2.164760 2.788566 15 S 5.340322 4.191245 2.897668 3.222443 4.629737 16 O 5.137651 4.310621 2.897752 2.475558 3.743945 17 O 6.274281 4.980359 3.900205 4.527976 5.933063 18 H 4.068029 2.743352 2.138230 3.285877 4.455699 19 H 4.795711 4.464508 3.286329 2.164752 2.788190 6 7 8 9 10 6 C 0.000000 7 H 4.773231 0.000000 8 H 2.161948 4.796189 0.000000 9 H 3.402953 2.630500 2.477644 0.000000 10 C 4.299109 1.109691 4.619605 2.636432 0.000000 11 C 3.770478 3.860635 5.392374 4.719143 3.080164 12 H 2.149261 5.377257 4.299675 4.959742 4.712289 13 H 1.088025 5.836485 2.489697 4.300713 5.386856 14 H 4.109430 4.750231 5.860604 5.377941 3.832464 15 S 5.522054 2.423531 6.307322 4.504316 1.873535 16 O 4.910753 3.395877 6.204224 4.960401 2.665420 17 O 6.681054 2.666622 7.134860 4.997219 2.519036 18 H 4.773112 1.755544 4.796666 2.631512 1.109698 19 H 4.109139 4.404659 5.860532 5.378213 3.833076 11 12 13 14 15 11 C 0.000000 12 H 2.640383 0.000000 13 H 4.627945 2.479539 0.000000 14 H 1.110427 2.689917 4.845659 0.000000 15 S 2.789636 5.213207 6.577790 3.425881 0.000000 16 O 1.428695 4.056377 5.867343 2.020994 1.576925 17 O 4.223660 6.595856 7.761449 4.818998 1.434405 18 H 3.859757 5.376636 5.836352 4.402798 2.423657 19 H 1.110440 2.689269 4.845249 1.806245 3.425997 16 17 18 19 16 O 0.000000 17 O 2.969578 0.000000 18 H 3.395367 2.665875 0.000000 19 H 2.020815 4.820027 4.750036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977509 -1.130777 -0.000187 2 6 0 -1.652040 -1.551022 -0.000164 3 6 0 -0.589130 -0.618670 0.000044 4 6 0 -0.892194 0.749425 0.000217 5 6 0 -2.238365 1.166913 0.000208 6 6 0 -3.275039 0.239473 0.000010 7 1 0 0.930645 -1.840549 -0.877185 8 1 0 -3.784665 -1.861550 -0.000346 9 1 0 -1.424860 -2.616560 -0.000297 10 6 0 0.783962 -1.177159 0.000205 11 6 0 0.141132 1.835179 0.000422 12 1 0 -2.469265 2.231972 0.000358 13 1 0 -4.311048 0.571866 0.000011 14 1 0 0.052722 2.474759 0.903843 15 16 0 2.241804 -0.000371 -0.000765 16 8 0 1.498892 1.390591 -0.000364 17 8 0 3.294822 -0.974367 0.001035 18 1 0 0.930778 -1.839519 0.878358 19 1 0 0.052215 2.475555 -0.902401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3633148 0.6603793 0.5195444 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6819170772 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000099 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) = -0.448590410243E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9987 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 -0.000328455 0.000257794 0.000000281 2 6 0.000183339 -0.000108651 -0.000002423 3 6 0.000519691 0.000867351 0.000001215 4 6 0.000348539 0.000004315 0.000000605 5 6 0.000051243 0.000112082 -0.000002130 6 6 0.000056874 -0.000398013 0.000000109 7 1 -0.000143990 0.000324892 0.000689927 8 1 0.000106037 -0.000012547 -0.000000041 9 1 -0.000162975 -0.000049061 0.000000075 10 6 -0.000510267 -0.001293072 0.000006117 11 6 -0.000732652 0.000712446 0.000025364 12 1 -0.000049042 -0.000080307 -0.000000017 13 1 0.000052186 0.000088834 -0.000000012 14 1 0.000267234 -0.000312617 -0.000291058 15 16 0.000390398 0.000777300 -0.000079685 16 8 -0.000285013 -0.000974862 0.000000765 17 8 0.000112305 0.000068202 0.000049504 18 1 -0.000143178 0.000325168 -0.000690764 19 1 0.000267727 -0.000309254 0.000292169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293072 RMS 0.000377067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761955 RMS 0.000205470 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.88D-05 DEPred=-2.84D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.6814D+00 6.7014D-02 Trust test= 2.07D+00 RLast= 2.23D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02369 Eigenvalues --- 0.04243 0.05266 0.05485 0.06487 0.06890 Eigenvalues --- 0.07331 0.10353 0.12013 0.12536 0.13198 Eigenvalues --- 0.13900 0.14585 0.16000 0.16011 0.16028 Eigenvalues --- 0.16290 0.22000 0.22621 0.23988 0.24579 Eigenvalues --- 0.25044 0.27165 0.33652 0.33686 0.33691 Eigenvalues --- 0.33745 0.37123 0.37230 0.37230 0.38969 Eigenvalues --- 0.39586 0.39800 0.40589 0.41901 0.44994 Eigenvalues --- 0.46912 0.47829 0.48453 0.51696 0.60658 Eigenvalues --- 0.63852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.85079677D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64478 -0.85286 0.05472 0.15336 Iteration 1 RMS(Cart)= 0.00138495 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.00006 0.00041 -0.00012 0.00029 2.62794 R2 2.64974 -0.00034 -0.00016 -0.00083 -0.00099 2.64875 R3 2.05757 -0.00004 -0.00015 -0.00001 -0.00015 2.05742 R4 2.67185 0.00021 0.00019 0.00050 0.00069 2.67254 R5 2.05883 -0.00004 -0.00027 0.00008 -0.00018 2.05865 R6 2.64800 -0.00023 -0.00023 -0.00021 -0.00044 2.64756 R7 2.80119 -0.00036 -0.00078 0.00005 -0.00074 2.80045 R8 2.66342 0.00005 0.00027 -0.00014 0.00014 2.66356 R9 2.83246 -0.00048 -0.00159 0.00041 -0.00118 2.83129 R10 2.62858 0.00003 0.00031 -0.00012 0.00019 2.62877 R11 2.05942 -0.00004 -0.00022 0.00001 -0.00021 2.05921 R12 2.05607 -0.00005 -0.00016 -0.00006 -0.00022 2.05585 R13 2.09701 -0.00076 -0.00254 -0.00033 -0.00287 2.09414 R14 3.54047 0.00048 0.00190 0.00174 0.00364 3.54410 R15 2.09703 -0.00076 -0.00254 -0.00033 -0.00287 2.09415 R16 2.09840 -0.00047 -0.00155 -0.00018 -0.00173 2.09667 R17 2.69984 -0.00020 0.00048 0.00009 0.00058 2.70042 R18 2.09843 -0.00047 -0.00154 -0.00018 -0.00173 2.09670 R19 2.97996 -0.00030 -0.00348 -0.00065 -0.00413 2.97582 R20 2.71063 0.00007 -0.00100 0.00053 -0.00047 2.71017 A1 2.09164 0.00001 0.00003 -0.00001 0.00002 2.09166 A2 2.09879 -0.00011 -0.00110 0.00016 -0.00094 2.09785 A3 2.09275 0.00009 0.00107 -0.00015 0.00092 2.09367 A4 2.11451 0.00006 0.00024 0.00028 0.00052 2.11503 A5 2.08789 -0.00020 -0.00150 -0.00018 -0.00168 2.08621 A6 2.08079 0.00014 0.00126 -0.00010 0.00116 2.08195 A7 2.07285 -0.00014 -0.00035 -0.00051 -0.00086 2.07199 A8 2.03523 -0.00025 -0.00171 0.00003 -0.00168 2.03355 A9 2.17510 0.00039 0.00206 0.00048 0.00254 2.17764 A10 2.08952 0.00005 0.00024 0.00007 0.00030 2.08982 A11 2.16293 -0.00006 0.00042 -0.00063 -0.00021 2.16272 A12 2.03073 0.00001 -0.00066 0.00056 -0.00009 2.03064 A13 2.11103 0.00004 0.00009 0.00022 0.00030 2.11133 A14 2.08501 0.00006 0.00084 -0.00029 0.00055 2.08556 A15 2.08714 -0.00011 -0.00092 0.00007 -0.00085 2.08629 A16 2.08682 -0.00003 -0.00024 -0.00004 -0.00028 2.08654 A17 2.09508 0.00010 0.00109 -0.00013 0.00097 2.09604 A18 2.10129 -0.00008 -0.00085 0.00017 -0.00068 2.10060 A19 1.92580 0.00012 0.00057 0.00091 0.00149 1.92729 A20 2.07617 -0.00022 -0.00195 -0.00009 -0.00204 2.07412 A21 1.92572 0.00012 0.00057 0.00091 0.00149 1.92721 A22 1.84651 0.00005 0.00097 -0.00097 0.00001 1.84651 A23 1.82489 -0.00012 -0.00111 0.00009 -0.00102 1.82387 A24 1.84665 0.00005 0.00100 -0.00095 0.00006 1.84671 A25 1.94169 0.00012 0.00190 -0.00039 0.00150 1.94319 A26 2.01502 -0.00037 -0.00398 0.00021 -0.00375 2.01126 A27 1.94166 0.00012 0.00191 -0.00039 0.00150 1.94317 A28 1.82900 0.00003 -0.00074 -0.00001 -0.00075 1.82825 A29 1.89962 0.00009 0.00165 0.00072 0.00237 1.90199 A30 1.82876 0.00003 -0.00077 -0.00005 -0.00082 1.82793 A31 1.75937 -0.00049 -0.00195 -0.00067 -0.00263 1.75674 A32 1.71604 0.00039 0.00286 -0.00140 0.00146 1.71749 A33 2.80778 0.00010 -0.00091 0.00208 0.00117 2.80895 A34 2.37779 0.00076 0.00540 0.00069 0.00610 2.38389 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 3.14148 0.00000 -0.00001 -0.00001 -0.00002 3.14145 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00012 D13 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D14 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D15 -3.14145 0.00000 0.00001 0.00001 0.00002 -3.14143 D16 0.00013 0.00000 0.00001 0.00000 0.00001 0.00014 D17 1.00325 0.00000 -0.00043 0.00048 0.00005 1.00330 D18 3.14083 0.00000 -0.00011 -0.00013 -0.00023 3.14060 D19 -1.00463 0.00000 0.00025 -0.00070 -0.00045 -1.00508 D20 -2.13846 -0.00001 -0.00044 0.00046 0.00003 -2.13843 D21 -0.00088 0.00000 -0.00011 -0.00014 -0.00026 -0.00113 D22 2.13684 0.00000 0.00025 -0.00071 -0.00047 2.13638 D23 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D24 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D25 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 -2.08057 0.00014 0.00245 0.00029 0.00275 -2.07782 D28 0.00062 0.00000 0.00010 0.00013 0.00023 0.00085 D29 2.08146 -0.00014 -0.00228 -0.00009 -0.00238 2.07908 D30 1.06102 0.00014 0.00244 0.00029 0.00274 1.06375 D31 -3.14098 0.00000 0.00010 0.00012 0.00022 -3.14076 D32 -1.06014 -0.00014 -0.00229 -0.00009 -0.00239 -1.06253 D33 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 0.00077 0.00000 0.00010 0.00013 0.00023 0.00099 D38 3.14066 -0.00001 -0.00012 -0.00015 -0.00027 3.14039 D39 2.17731 0.00005 0.00030 0.00046 0.00076 2.17808 D40 -0.96598 0.00004 0.00008 0.00018 0.00026 -0.96572 D41 -2.17581 -0.00004 -0.00013 -0.00022 -0.00035 -2.17616 D42 0.96409 -0.00006 -0.00035 -0.00050 -0.00085 0.96323 D43 -0.00062 0.00000 -0.00011 -0.00013 -0.00024 -0.00086 D44 2.14165 -0.00006 -0.00071 -0.00050 -0.00120 2.14044 D45 -2.14267 0.00006 0.00051 0.00028 0.00078 -2.14189 D46 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00003 D47 -3.13650 0.00004 0.00066 0.00088 0.00154 -3.13496 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.008021 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-9.392884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.664282 -0.108253 0.000136 2 6 0 -5.273946 -0.078862 -0.000087 3 6 0 -4.567443 1.146267 0.000133 4 6 0 -5.295567 2.343226 0.000570 5 6 0 -6.704530 2.304497 0.000808 6 6 0 -7.387329 1.092515 0.000597 7 1 0 -2.735871 0.476568 -0.875801 8 1 0 -7.191895 -1.060606 -0.000034 9 1 0 -4.717079 -1.015170 -0.000421 10 6 0 -3.088205 1.056908 0.000046 11 6 0 -4.667770 3.703605 0.000832 12 1 0 -7.266876 3.237872 0.001163 13 1 0 -8.475085 1.074289 0.000793 14 1 0 -4.954121 4.280181 0.904480 15 16 0 -2.086173 2.642240 -0.001309 16 8 0 -3.238817 3.715185 -0.000493 17 8 0 -0.774890 2.061426 0.000720 18 1 0 -2.735770 0.477752 0.876644 19 1 0 -4.955460 4.281129 -0.901804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390647 0.000000 3 C 2.443472 1.414245 0.000000 4 C 2.807691 2.422185 1.401026 0.000000 5 C 2.413086 2.779743 2.430769 1.409495 0.000000 6 C 1.401656 2.416302 2.820399 2.437160 1.391085 7 H 4.067148 2.741751 2.137852 3.287017 4.456458 8 H 1.088739 2.154612 3.429000 3.896426 3.400213 9 H 2.148046 1.089391 2.166610 3.407854 3.869128 10 C 3.761107 2.463216 1.481934 2.554810 3.825478 11 C 4.303059 3.830732 2.559305 1.498252 2.471010 12 H 3.399952 3.869432 3.414931 2.164822 1.089689 13 H 2.162732 3.402507 3.908305 3.423381 2.155987 14 H 4.795919 4.463383 3.284628 2.164586 2.789960 15 S 5.340814 4.191216 2.897350 3.223293 4.630690 16 O 5.133468 4.305409 2.892159 2.472346 3.741819 17 O 6.276340 4.982202 3.901406 4.529451 5.934619 18 H 4.067540 2.742410 2.137805 3.286344 4.455911 19 H 4.795856 4.463636 3.285028 2.164583 2.789449 6 7 8 9 10 6 C 0.000000 7 H 4.773209 0.000000 8 H 2.161972 4.794374 0.000000 9 H 3.401848 2.629972 2.475233 0.000000 10 C 4.299271 1.108171 4.617807 2.635666 0.000000 11 C 3.770118 3.861928 5.391559 4.719032 3.082211 12 H 2.148736 5.378092 4.299132 4.958814 4.713586 13 H 1.087908 5.836460 2.490854 4.299820 5.386908 14 H 4.110805 4.749475 5.860869 5.377339 3.832640 15 S 5.523035 2.424249 6.307097 4.505365 1.875460 16 O 4.908010 3.392309 6.199598 4.955958 2.662540 17 O 6.683049 2.669365 7.136178 5.000629 2.522000 18 H 4.773091 1.752446 4.795014 2.631282 1.108177 19 H 4.110423 4.404763 5.860799 5.377741 3.833480 11 12 13 14 15 11 C 0.000000 12 H 2.640504 0.000000 13 H 4.626980 2.478076 0.000000 14 H 1.109512 2.692810 4.846811 0.000000 15 S 2.791262 5.214832 6.578501 3.424680 0.000000 16 O 1.429001 4.056241 5.864541 2.020017 1.574738 17 O 4.225076 6.597720 7.763210 4.817222 1.434159 18 H 3.860803 5.377328 5.836327 4.402309 2.424415 19 H 1.109527 2.691910 4.846263 1.806284 3.424859 16 17 18 19 16 O 0.000000 17 O 2.967466 0.000000 18 H 3.391666 2.668392 0.000000 19 H 2.019782 4.818589 4.749271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977184 -1.131000 -0.000243 2 6 0 -1.651313 -1.550482 -0.000200 3 6 0 -0.588215 -0.617791 0.000072 4 6 0 -0.892532 0.749786 0.000285 5 6 0 -2.239044 1.166418 0.000253 6 6 0 -3.275469 0.238549 -0.000004 7 1 0 0.930655 -1.841263 -0.875463 8 1 0 -3.783143 -1.862972 -0.000448 9 1 0 -1.425289 -2.616167 -0.000361 10 6 0 0.783625 -1.178309 0.000276 11 6 0 0.139556 1.835857 0.000572 12 1 0 -2.471200 2.231090 0.000435 13 1 0 -4.311255 0.571253 -0.000017 14 1 0 0.053785 2.474021 0.904125 15 16 0 2.242427 0.000353 -0.000996 16 8 0 1.496262 1.387088 -0.000477 17 8 0 3.297127 -0.971456 0.001326 18 1 0 0.930852 -1.839950 0.876982 19 1 0 0.053112 2.475118 -0.902159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658813 0.6602038 0.5195538 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7139670802 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000158 Ang= 0.02 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) = -0.448721047164E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9987 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 0.000024099 -0.000045149 0.000000010 2 6 0.000043091 -0.000000448 -0.000002774 3 6 0.000132944 0.000078666 0.000001387 4 6 -0.000168769 -0.000060832 0.000001149 5 6 0.000033097 0.000023828 -0.000002381 6 6 -0.000050022 0.000021502 0.000000113 7 1 0.000005588 0.000025441 0.000073838 8 1 0.000011435 -0.000030009 0.000000023 9 1 -0.000003208 -0.000004693 0.000000012 10 6 -0.000121537 -0.000198720 0.000005574 11 6 0.000000184 0.000251333 0.000033006 12 1 -0.000001535 0.000012402 -0.000000072 13 1 -0.000017258 0.000022956 0.000000007 14 1 0.000035394 -0.000075815 -0.000024113 15 16 0.000063619 0.000063759 -0.000101600 16 8 -0.000122817 -0.000000808 0.000000220 17 8 0.000094328 -0.000038819 0.000063690 18 1 0.000005912 0.000026786 -0.000073710 19 1 0.000035456 -0.000071378 0.000025622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251333 RMS 0.000067622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102058 RMS 0.000033764 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.31D-05 DEPred=-9.39D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.6814D+00 4.1569D-02 Trust test= 1.39D+00 RLast= 1.39D-02 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02123 0.02154 0.02199 0.02285 0.02369 Eigenvalues --- 0.04226 0.05186 0.05490 0.06501 0.06957 Eigenvalues --- 0.07075 0.10080 0.12410 0.12526 0.13181 Eigenvalues --- 0.13651 0.14524 0.15908 0.16000 0.16041 Eigenvalues --- 0.16082 0.21883 0.22087 0.22699 0.24250 Eigenvalues --- 0.24737 0.25411 0.33652 0.33680 0.33686 Eigenvalues --- 0.33797 0.36235 0.37163 0.37230 0.37230 Eigenvalues --- 0.39579 0.39850 0.40382 0.42003 0.44521 Eigenvalues --- 0.45945 0.47107 0.48457 0.51622 0.60762 Eigenvalues --- 0.65062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.38416829D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12299 -0.09658 -0.13879 0.17762 -0.06525 Iteration 1 RMS(Cart)= 0.00024884 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00002 0.00009 -0.00004 0.00005 2.62799 R2 2.64875 0.00009 0.00004 0.00013 0.00017 2.64892 R3 2.05742 0.00002 0.00002 0.00004 0.00006 2.05748 R4 2.67254 -0.00001 0.00017 -0.00018 -0.00001 2.67253 R5 2.05865 0.00000 0.00001 -0.00001 0.00000 2.05865 R6 2.64756 0.00006 0.00008 -0.00001 0.00007 2.64763 R7 2.80045 -0.00005 -0.00011 -0.00007 -0.00017 2.80028 R8 2.66356 -0.00002 0.00009 -0.00017 -0.00009 2.66347 R9 2.83129 0.00008 -0.00005 0.00025 0.00020 2.83148 R10 2.62877 0.00003 0.00009 -0.00001 0.00008 2.62885 R11 2.05921 0.00001 0.00000 0.00002 0.00002 2.05924 R12 2.05585 0.00002 0.00001 0.00003 0.00004 2.05589 R13 2.09414 -0.00007 -0.00036 0.00003 -0.00033 2.09381 R14 3.54410 0.00008 0.00030 0.00010 0.00041 3.54451 R15 2.09415 -0.00007 -0.00036 0.00003 -0.00033 2.09382 R16 2.09667 -0.00007 -0.00021 -0.00006 -0.00027 2.09640 R17 2.70042 -0.00002 -0.00008 0.00005 -0.00003 2.70039 R18 2.09670 -0.00007 -0.00021 -0.00006 -0.00027 2.09643 R19 2.97582 0.00010 0.00020 -0.00004 0.00016 2.97598 R20 2.71017 0.00010 0.00001 0.00018 0.00019 2.71036 A1 2.09166 0.00000 0.00001 0.00000 0.00001 2.09167 A2 2.09785 -0.00002 -0.00015 -0.00007 -0.00022 2.09763 A3 2.09367 0.00003 0.00014 0.00007 0.00021 2.09389 A4 2.11503 0.00001 0.00005 0.00002 0.00007 2.11510 A5 2.08621 -0.00001 -0.00019 0.00006 -0.00013 2.08608 A6 2.08195 0.00000 0.00014 -0.00008 0.00006 2.08201 A7 2.07199 -0.00002 -0.00012 -0.00002 -0.00014 2.07185 A8 2.03355 -0.00008 -0.00024 -0.00019 -0.00042 2.03313 A9 2.17764 0.00010 0.00035 0.00021 0.00056 2.17821 A10 2.08982 0.00003 0.00006 0.00010 0.00016 2.08998 A11 2.16272 -0.00006 -0.00014 -0.00017 -0.00031 2.16241 A12 2.03064 0.00003 0.00008 0.00007 0.00015 2.03079 A13 2.11133 -0.00001 0.00002 -0.00004 -0.00002 2.11131 A14 2.08556 0.00000 0.00005 -0.00006 -0.00001 2.08555 A15 2.08629 0.00001 -0.00007 0.00009 0.00003 2.08632 A16 2.08654 -0.00002 -0.00003 -0.00005 -0.00008 2.08645 A17 2.09604 0.00003 0.00015 0.00010 0.00024 2.09629 A18 2.10060 -0.00002 -0.00011 -0.00005 -0.00016 2.10044 A19 1.92729 0.00003 0.00024 0.00007 0.00031 1.92760 A20 2.07412 -0.00003 -0.00012 -0.00011 -0.00023 2.07390 A21 1.92721 0.00003 0.00024 0.00007 0.00031 1.92753 A22 1.84651 0.00000 -0.00010 0.00001 -0.00008 1.84643 A23 1.82387 -0.00002 -0.00021 -0.00010 -0.00031 1.82356 A24 1.84671 0.00000 -0.00009 0.00004 -0.00005 1.84666 A25 1.94319 -0.00001 0.00010 -0.00017 -0.00007 1.94311 A26 2.01126 -0.00003 -0.00031 0.00000 -0.00032 2.01095 A27 1.94317 -0.00001 0.00010 -0.00017 -0.00007 1.94309 A28 1.82825 0.00001 -0.00010 0.00004 -0.00006 1.82819 A29 1.90199 0.00004 0.00034 0.00035 0.00070 1.90269 A30 1.82793 0.00000 -0.00011 0.00000 -0.00012 1.82782 A31 1.75674 -0.00004 -0.00039 0.00003 -0.00036 1.75638 A32 1.71749 0.00002 -0.00006 0.00008 0.00002 1.71752 A33 2.80895 0.00002 0.00045 -0.00011 0.00034 2.80928 A34 2.38389 0.00006 0.00061 0.00003 0.00064 2.38453 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D5 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D11 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14158 D12 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D13 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D16 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D17 1.00330 0.00000 -0.00001 -0.00014 -0.00015 1.00315 D18 3.14060 0.00000 -0.00002 -0.00014 -0.00017 3.14043 D19 -1.00508 0.00000 -0.00003 -0.00011 -0.00014 -1.00522 D20 -2.13843 0.00000 -0.00001 -0.00016 -0.00017 -2.13860 D21 -0.00113 0.00000 -0.00003 -0.00016 -0.00018 -0.00131 D22 2.13638 0.00000 -0.00003 -0.00012 -0.00016 2.13622 D23 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D24 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D25 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D26 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D27 -2.07782 0.00002 0.00031 0.00022 0.00053 -2.07730 D28 0.00085 0.00000 0.00002 0.00014 0.00017 0.00101 D29 2.07908 -0.00002 -0.00027 0.00000 -0.00027 2.07881 D30 1.06375 0.00002 0.00031 0.00021 0.00052 1.06427 D31 -3.14076 0.00000 0.00002 0.00013 0.00016 -3.14060 D32 -1.06253 -0.00002 -0.00027 0.00000 -0.00027 -1.06280 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 0.00099 0.00001 0.00002 0.00014 0.00016 0.00116 D38 3.14039 -0.00001 -0.00003 -0.00017 -0.00020 3.14019 D39 2.17808 0.00002 0.00018 0.00017 0.00035 2.17843 D40 -0.96572 0.00000 0.00013 -0.00014 -0.00001 -0.96572 D41 -2.17616 -0.00001 -0.00014 0.00009 -0.00005 -2.17621 D42 0.96323 -0.00002 -0.00019 -0.00022 -0.00041 0.96282 D43 -0.00086 0.00000 -0.00002 -0.00014 -0.00016 -0.00102 D44 2.14044 -0.00003 -0.00017 -0.00033 -0.00050 2.13994 D45 -2.14189 0.00002 0.00013 0.00008 0.00021 -2.14168 D46 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D47 -3.13496 0.00005 0.00016 0.00094 0.00110 -3.13386 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.829185D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4017 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4142 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.401 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.4819 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4095 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4983 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3911 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = -0.0001 ! ! R14 R(10,15) 1.8755 -DE/DX = 0.0001 ! ! R15 R(10,18) 1.1082 -DE/DX = -0.0001 ! ! R16 R(11,14) 1.1095 -DE/DX = -0.0001 ! ! R17 R(11,16) 1.429 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1095 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.5747 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4342 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 119.8434 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1979 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9587 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.531 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.287 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.7163 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.5141 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 124.7696 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.7381 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.9147 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 116.3472 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.9703 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.4939 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5358 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.5498 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0945 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.3557 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.4254 -DE/DX = 0.0 ! ! A20 A(3,10,15) 118.8386 -DE/DX = 0.0 ! ! A21 A(3,10,18) 110.4213 -DE/DX = 0.0 ! ! A22 A(7,10,15) 105.7973 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.5002 -DE/DX = 0.0 ! ! A24 A(15,10,18) 105.8086 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.3365 -DE/DX = 0.0 ! ! A26 A(4,11,16) 115.237 -DE/DX = 0.0 ! ! A27 A(4,11,19) 111.3353 -DE/DX = 0.0 ! ! A28 A(14,11,16) 104.7512 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.976 -DE/DX = 0.0 ! ! A30 A(16,11,19) 104.7327 -DE/DX = 0.0 ! ! A31 A(10,15,16) 100.6535 -DE/DX = 0.0 ! ! A32 A(10,15,17) 98.4052 -DE/DX = 0.0 ! ! A33 A(16,15,17) 160.9409 -DE/DX = 0.0 ! ! A34 A(11,16,15) 136.5866 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9985 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9997 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9988 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9998 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0004 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0007 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9921 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0069 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0013 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0004 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9908 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0083 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.4847 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 179.9429 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -57.5869 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.523 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -0.0648 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 122.4053 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0008 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.999 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.0001 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -119.0505 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 0.0486 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 119.1225 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 60.9486 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -179.9523 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -60.8784 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0003 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9995 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.9998 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0004 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 0.0569 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 179.9309 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 124.7946 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -55.3315 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -124.6848 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 55.1891 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -0.049 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 122.6383 -DE/DX = 0.0 ! ! D45 D(19,11,16,15) -122.7213 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -0.0018 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -179.62 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.664282 -0.108253 0.000136 2 6 0 -5.273946 -0.078862 -0.000087 3 6 0 -4.567443 1.146267 0.000133 4 6 0 -5.295567 2.343226 0.000570 5 6 0 -6.704530 2.304497 0.000808 6 6 0 -7.387329 1.092515 0.000597 7 1 0 -2.735871 0.476568 -0.875801 8 1 0 -7.191895 -1.060606 -0.000034 9 1 0 -4.717079 -1.015170 -0.000421 10 6 0 -3.088205 1.056908 0.000046 11 6 0 -4.667770 3.703605 0.000832 12 1 0 -7.266876 3.237872 0.001163 13 1 0 -8.475085 1.074289 0.000793 14 1 0 -4.954121 4.280181 0.904480 15 16 0 -2.086173 2.642240 -0.001309 16 8 0 -3.238817 3.715185 -0.000493 17 8 0 -0.774890 2.061426 0.000720 18 1 0 -2.735770 0.477752 0.876644 19 1 0 -4.955460 4.281129 -0.901804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390647 0.000000 3 C 2.443472 1.414245 0.000000 4 C 2.807691 2.422185 1.401026 0.000000 5 C 2.413086 2.779743 2.430769 1.409495 0.000000 6 C 1.401656 2.416302 2.820399 2.437160 1.391085 7 H 4.067148 2.741751 2.137852 3.287017 4.456458 8 H 1.088739 2.154612 3.429000 3.896426 3.400213 9 H 2.148046 1.089391 2.166610 3.407854 3.869128 10 C 3.761107 2.463216 1.481934 2.554810 3.825478 11 C 4.303059 3.830732 2.559305 1.498252 2.471010 12 H 3.399952 3.869432 3.414931 2.164822 1.089689 13 H 2.162732 3.402507 3.908305 3.423381 2.155987 14 H 4.795919 4.463383 3.284628 2.164586 2.789960 15 S 5.340814 4.191216 2.897350 3.223293 4.630690 16 O 5.133468 4.305409 2.892159 2.472346 3.741819 17 O 6.276340 4.982202 3.901406 4.529451 5.934619 18 H 4.067540 2.742410 2.137805 3.286344 4.455911 19 H 4.795856 4.463636 3.285028 2.164583 2.789449 6 7 8 9 10 6 C 0.000000 7 H 4.773209 0.000000 8 H 2.161972 4.794374 0.000000 9 H 3.401848 2.629972 2.475233 0.000000 10 C 4.299271 1.108171 4.617807 2.635666 0.000000 11 C 3.770118 3.861928 5.391559 4.719032 3.082211 12 H 2.148736 5.378092 4.299132 4.958814 4.713586 13 H 1.087908 5.836460 2.490854 4.299820 5.386908 14 H 4.110805 4.749475 5.860869 5.377339 3.832640 15 S 5.523035 2.424249 6.307097 4.505365 1.875460 16 O 4.908010 3.392309 6.199598 4.955958 2.662540 17 O 6.683049 2.669365 7.136178 5.000629 2.522000 18 H 4.773091 1.752446 4.795014 2.631282 1.108177 19 H 4.110423 4.404763 5.860799 5.377741 3.833480 11 12 13 14 15 11 C 0.000000 12 H 2.640504 0.000000 13 H 4.626980 2.478076 0.000000 14 H 1.109512 2.692810 4.846811 0.000000 15 S 2.791262 5.214832 6.578501 3.424680 0.000000 16 O 1.429001 4.056241 5.864541 2.020017 1.574738 17 O 4.225076 6.597720 7.763210 4.817222 1.434159 18 H 3.860803 5.377328 5.836327 4.402309 2.424415 19 H 1.109527 2.691910 4.846263 1.806284 3.424859 16 17 18 19 16 O 0.000000 17 O 2.967466 0.000000 18 H 3.391666 2.668392 0.000000 19 H 2.019782 4.818589 4.749271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977184 -1.131000 -0.000243 2 6 0 -1.651313 -1.550482 -0.000200 3 6 0 -0.588215 -0.617791 0.000072 4 6 0 -0.892532 0.749786 0.000285 5 6 0 -2.239044 1.166418 0.000253 6 6 0 -3.275469 0.238549 -0.000004 7 1 0 0.930655 -1.841263 -0.875463 8 1 0 -3.783143 -1.862972 -0.000448 9 1 0 -1.425289 -2.616167 -0.000361 10 6 0 0.783625 -1.178309 0.000276 11 6 0 0.139556 1.835857 0.000572 12 1 0 -2.471200 2.231090 0.000435 13 1 0 -4.311255 0.571253 -0.000017 14 1 0 0.053785 2.474021 0.904125 15 16 0 2.242427 0.000353 -0.000996 16 8 0 1.496262 1.387088 -0.000477 17 8 0 3.297127 -0.971456 0.001326 18 1 0 0.930852 -1.839950 0.876982 19 1 0 0.053112 2.475118 -0.902159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658813 0.6602038 0.5195538 ********************************************************************** 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 -- -1.13050 -1.10990 -1.08296 -0.99777 -0.98590 Alpha occ. eigenvalues -- -0.92071 -0.86030 -0.81006 -0.78325 -0.69061 Alpha occ. eigenvalues -- -0.64812 -0.61563 -0.60238 -0.57948 -0.56349 Alpha occ. eigenvalues -- -0.54249 -0.53293 -0.52129 -0.50944 -0.50405 Alpha occ. eigenvalues -- -0.47135 -0.46187 -0.44860 -0.43577 -0.40379 Alpha occ. eigenvalues -- -0.39087 -0.35756 -0.34547 -0.30449 Alpha virt. eigenvalues -- -0.02537 0.00423 0.00805 0.03541 0.07396 Alpha virt. eigenvalues -- 0.09013 0.12967 0.13676 0.16428 0.16647 Alpha virt. eigenvalues -- 0.17368 0.17813 0.18019 0.18654 0.19131 Alpha virt. eigenvalues -- 0.19466 0.20231 0.20719 0.21010 0.21966 Alpha virt. eigenvalues -- 0.22316 0.22357 0.22934 0.29074 0.29701 Alpha virt. eigenvalues -- 0.30272 0.31162 0.32466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.892653 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099175 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164442 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808295 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846503 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.621206 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044399 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854281 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851463 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859760 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.792857 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.538185 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629946 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808259 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.859701 Mulliken charges: 1 1 C -0.118028 2 C -0.210573 3 C 0.107347 4 C -0.099175 5 C -0.145040 6 C -0.164442 7 H 0.191705 8 H 0.144766 9 H 0.153497 10 C -0.621206 11 C -0.044399 12 H 0.145719 13 H 0.148537 14 H 0.140240 15 S 1.207143 16 O -0.538185 17 O -0.629946 18 H 0.191741 19 H 0.140299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026737 2 C -0.057076 3 C 0.107347 4 C -0.099175 5 C 0.000680 6 C -0.015905 10 C -0.237760 11 C 0.236140 15 S 1.207143 16 O -0.538185 17 O -0.629946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2184 Y= 0.6215 Z= -0.0026 Tot= 3.2778 N-N= 3.377139670802D+02 E-N=-6.039026401776D+02 KE=-3.439297393396D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|16-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-6.6642821633,-0.1082527147,0.0001359995|C,-5.273 9455308,-0.0788622475,-0.0000873514|C,-4.5674425229,1.1462669406,0.000 1333301|C,-5.2955665043,2.3432257122,0.0005701239|C,-6.7045295175,2.30 44972457,0.0008075793|C,-7.3873292797,1.0925146079,0.0005974484|H,-2.7 358712106,0.4765675282,-0.8758014206|H,-7.1918950787,-1.0606063286,-0. 0000344129|H,-4.7170787987,-1.0151699808,-0.0004209066|C,-3.0882053627 ,1.0569083396,0.0000462562|C,-4.667770223,3.7036045636,0.0008315009|H, -7.2668762502,3.2378719694,0.001163495|H,-8.4750847918,1.0742887453,0. 0007928786|H,-4.9541214777,4.280181014,0.9044799418|S,-2.0861728617,2. 6422403234,-0.0013088103|O,-3.2388166401,3.7151848232,-0.0004927987|O, -0.7748902598,2.0614257778,0.0007198753|H,-2.7357696685,0.4777517597,0 .876643839|H,-4.9554601281,4.2811289609,-0.9018035474||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0448721|RMSD=3.945e-009|RMSF=6.762e-005|Dipo le=-1.2775487,-0.1758399,-0.0007949|PG=C01 [X(C8H8O2S1)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 6 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:04:20 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.6642821633,-0.1082527147,0.0001359995 C,0,-5.2739455308,-0.0788622475,-0.0000873514 C,0,-4.5674425229,1.1462669406,0.0001333301 C,0,-5.2955665043,2.3432257122,0.0005701239 C,0,-6.7045295175,2.3044972457,0.0008075793 C,0,-7.3873292797,1.0925146079,0.0005974484 H,0,-2.7358712106,0.4765675282,-0.8758014206 H,0,-7.1918950787,-1.0606063286,-0.0000344129 H,0,-4.7170787987,-1.0151699808,-0.0004209066 C,0,-3.0882053627,1.0569083396,0.0000462562 C,0,-4.667770223,3.7036045636,0.0008315009 H,0,-7.2668762502,3.2378719694,0.001163495 H,0,-8.4750847918,1.0742887453,0.0007928786 H,0,-4.9541214777,4.280181014,0.9044799418 S,0,-2.0861728617,2.6422403234,-0.0013088103 O,0,-3.2388166401,3.7151848232,-0.0004927987 O,0,-0.7748902598,2.0614257778,0.0007198753 H,0,-2.7357696685,0.4777517597,0.876643839 H,0,-4.9554601281,4.2811289609,-0.9018035474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4017 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4142 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0894 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.401 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4819 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4095 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4983 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3911 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8755 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1095 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.429 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1095 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.5747 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4342 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8434 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1979 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9587 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.182 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.531 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.287 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.7163 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.5141 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 124.7696 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7381 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.9147 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.3472 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.9703 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.4939 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5358 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.5498 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0945 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.3557 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.4254 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 118.8386 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 110.4213 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 105.7973 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.5002 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 105.8086 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.3365 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 115.237 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 111.3353 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 104.7512 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.976 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 104.7327 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 100.6535 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 98.4052 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 160.9409 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 136.5866 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9985 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9997 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0008 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9988 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9921 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0069 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0013 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9996 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9908 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0083 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 57.4847 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 179.9429 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -57.5869 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -122.523 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -0.0648 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 122.4053 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0008 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.999 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -0.0001 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -119.0505 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 0.0486 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 119.1225 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 60.9486 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -179.9523 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -60.8784 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0003 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9995 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.9998 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0004 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 0.0569 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 179.9309 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 124.7946 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -55.3315 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -124.6848 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) 55.1891 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -0.049 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 122.6383 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,15) -122.7213 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -0.0018 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -179.62 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 -6.664282 -0.108253 0.000136 2 6 0 -5.273946 -0.078862 -0.000087 3 6 0 -4.567443 1.146267 0.000133 4 6 0 -5.295567 2.343226 0.000570 5 6 0 -6.704530 2.304497 0.000808 6 6 0 -7.387329 1.092515 0.000597 7 1 0 -2.735871 0.476568 -0.875801 8 1 0 -7.191895 -1.060606 -0.000034 9 1 0 -4.717079 -1.015170 -0.000421 10 6 0 -3.088205 1.056908 0.000046 11 6 0 -4.667770 3.703605 0.000832 12 1 0 -7.266876 3.237872 0.001163 13 1 0 -8.475085 1.074289 0.000793 14 1 0 -4.954121 4.280181 0.904480 15 16 0 -2.086173 2.642240 -0.001309 16 8 0 -3.238817 3.715185 -0.000493 17 8 0 -0.774890 2.061426 0.000720 18 1 0 -2.735770 0.477752 0.876644 19 1 0 -4.955460 4.281129 -0.901804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390647 0.000000 3 C 2.443472 1.414245 0.000000 4 C 2.807691 2.422185 1.401026 0.000000 5 C 2.413086 2.779743 2.430769 1.409495 0.000000 6 C 1.401656 2.416302 2.820399 2.437160 1.391085 7 H 4.067148 2.741751 2.137852 3.287017 4.456458 8 H 1.088739 2.154612 3.429000 3.896426 3.400213 9 H 2.148046 1.089391 2.166610 3.407854 3.869128 10 C 3.761107 2.463216 1.481934 2.554810 3.825478 11 C 4.303059 3.830732 2.559305 1.498252 2.471010 12 H 3.399952 3.869432 3.414931 2.164822 1.089689 13 H 2.162732 3.402507 3.908305 3.423381 2.155987 14 H 4.795919 4.463383 3.284628 2.164586 2.789960 15 S 5.340814 4.191216 2.897350 3.223293 4.630690 16 O 5.133468 4.305409 2.892159 2.472346 3.741819 17 O 6.276340 4.982202 3.901406 4.529451 5.934619 18 H 4.067540 2.742410 2.137805 3.286344 4.455911 19 H 4.795856 4.463636 3.285028 2.164583 2.789449 6 7 8 9 10 6 C 0.000000 7 H 4.773209 0.000000 8 H 2.161972 4.794374 0.000000 9 H 3.401848 2.629972 2.475233 0.000000 10 C 4.299271 1.108171 4.617807 2.635666 0.000000 11 C 3.770118 3.861928 5.391559 4.719032 3.082211 12 H 2.148736 5.378092 4.299132 4.958814 4.713586 13 H 1.087908 5.836460 2.490854 4.299820 5.386908 14 H 4.110805 4.749475 5.860869 5.377339 3.832640 15 S 5.523035 2.424249 6.307097 4.505365 1.875460 16 O 4.908010 3.392309 6.199598 4.955958 2.662540 17 O 6.683049 2.669365 7.136178 5.000629 2.522000 18 H 4.773091 1.752446 4.795014 2.631282 1.108177 19 H 4.110423 4.404763 5.860799 5.377741 3.833480 11 12 13 14 15 11 C 0.000000 12 H 2.640504 0.000000 13 H 4.626980 2.478076 0.000000 14 H 1.109512 2.692810 4.846811 0.000000 15 S 2.791262 5.214832 6.578501 3.424680 0.000000 16 O 1.429001 4.056241 5.864541 2.020017 1.574738 17 O 4.225076 6.597720 7.763210 4.817222 1.434159 18 H 3.860803 5.377328 5.836327 4.402309 2.424415 19 H 1.109527 2.691910 4.846263 1.806284 3.424859 16 17 18 19 16 O 0.000000 17 O 2.967466 0.000000 18 H 3.391666 2.668392 0.000000 19 H 2.019782 4.818589 4.749271 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977184 -1.131000 -0.000243 2 6 0 -1.651313 -1.550482 -0.000200 3 6 0 -0.588215 -0.617791 0.000072 4 6 0 -0.892532 0.749786 0.000285 5 6 0 -2.239044 1.166418 0.000253 6 6 0 -3.275469 0.238549 -0.000004 7 1 0 0.930655 -1.841263 -0.875463 8 1 0 -3.783143 -1.862972 -0.000448 9 1 0 -1.425289 -2.616167 -0.000361 10 6 0 0.783625 -1.178309 0.000276 11 6 0 0.139556 1.835857 0.000572 12 1 0 -2.471200 2.231090 0.000435 13 1 0 -4.311255 0.571253 -0.000017 14 1 0 0.053785 2.474021 0.904125 15 16 0 2.242427 0.000353 -0.000996 16 8 0 1.496262 1.387088 -0.000477 17 8 0 3.297127 -0.971456 0.001326 18 1 0 0.930852 -1.839950 0.876982 19 1 0 0.053112 2.475118 -0.902159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658813 0.6602038 0.5195538 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7139670802 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation of product.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) = -0.448721047189E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-09 -V/T= 0.9987 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=2.92D-01 Max=3.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.04D-02 Max=9.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.14D-02 Max=2.30D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.22D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.67D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.40D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.68D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 50 RMS=4.45D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 50 RMS=1.23D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.19D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=6.89D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.72D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=3.58D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.05D-09 Max=5.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 97.16 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 -- -1.13050 -1.10990 -1.08296 -0.99777 -0.98590 Alpha occ. eigenvalues -- -0.92071 -0.86030 -0.81006 -0.78325 -0.69061 Alpha occ. eigenvalues -- -0.64812 -0.61563 -0.60238 -0.57948 -0.56349 Alpha occ. eigenvalues -- -0.54249 -0.53293 -0.52129 -0.50944 -0.50405 Alpha occ. eigenvalues -- -0.47135 -0.46187 -0.44860 -0.43577 -0.40379 Alpha occ. eigenvalues -- -0.39087 -0.35756 -0.34547 -0.30449 Alpha virt. eigenvalues -- -0.02537 0.00423 0.00805 0.03541 0.07396 Alpha virt. eigenvalues -- 0.09013 0.12967 0.13676 0.16428 0.16647 Alpha virt. eigenvalues -- 0.17368 0.17813 0.18019 0.18654 0.19131 Alpha virt. eigenvalues -- 0.19466 0.20231 0.20719 0.21010 0.21966 Alpha virt. eigenvalues -- 0.22316 0.22357 0.22934 0.29074 0.29701 Alpha virt. eigenvalues -- 0.30272 0.31162 0.32466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.892653 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.099175 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164442 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.808295 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846503 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.621206 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044399 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854281 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851463 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859760 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.792857 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.538185 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.629946 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808259 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.859701 Mulliken charges: 1 1 C -0.118028 2 C -0.210573 3 C 0.107347 4 C -0.099175 5 C -0.145040 6 C -0.164442 7 H 0.191705 8 H 0.144766 9 H 0.153497 10 C -0.621206 11 C -0.044399 12 H 0.145719 13 H 0.148537 14 H 0.140240 15 S 1.207143 16 O -0.538185 17 O -0.629946 18 H 0.191741 19 H 0.140299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026737 2 C -0.057076 3 C 0.107347 4 C -0.099175 5 C 0.000680 6 C -0.015905 10 C -0.237760 11 C 0.236140 15 S 1.207143 16 O -0.538185 17 O -0.629946 APT charges: 1 1 C -0.129804 2 C -0.255971 3 C 0.214615 4 C -0.120381 5 C -0.111585 6 C -0.263506 7 H 0.197376 8 H 0.180740 9 H 0.178890 10 C -0.803062 11 C 0.092145 12 H 0.170573 13 H 0.191545 14 H 0.108416 15 S 1.485216 16 O -0.752672 17 O -0.688294 18 H 0.197384 19 H 0.108359 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050936 2 C -0.077081 3 C 0.214615 4 C -0.120381 5 C 0.058988 6 C -0.071962 10 C -0.408302 11 C 0.308919 15 S 1.485216 16 O -0.752672 17 O -0.688294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2184 Y= 0.6215 Z= -0.0026 Tot= 3.2778 N-N= 3.377139670802D+02 E-N=-6.039026401861D+02 KE=-3.439297393404D+01 Exact polarizability: 149.937 -11.813 112.031 0.002 -0.001 29.507 Approx polarizability: 117.758 -21.615 112.222 0.014 0.000 21.753 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 --- -205.4248 -72.2582 -4.4760 -2.9412 -0.3280 -0.0080 Low frequencies --- 0.0243 0.6293 111.7972 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.8071944 15.6507030 69.5798283 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 -- -205.4247 -72.2580 111.7968 Red. masses -- 10.8033 2.9734 3.3284 Frc consts -- 0.2686 0.0091 0.0245 IR Inten -- 7.4657 8.2072 0.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.13 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.21 3 6 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.04 4 6 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.21 6 6 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.15 7 1 0.06 0.14 -0.10 -0.02 0.27 -0.49 -0.07 0.17 -0.27 8 1 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.26 9 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.38 10 6 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 -0.13 11 6 0.00 0.00 -0.26 0.00 0.00 -0.14 0.00 0.00 0.14 12 1 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.38 13 1 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 -0.30 14 1 -0.05 0.21 -0.40 -0.06 0.13 -0.24 -0.06 -0.12 0.22 15 16 0.00 0.00 0.39 0.00 0.00 0.04 0.00 0.00 -0.03 16 8 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.15 17 8 0.00 0.00 -0.53 0.00 0.00 0.17 0.00 0.00 -0.07 18 1 -0.06 -0.14 -0.10 0.02 -0.27 -0.49 0.07 -0.17 -0.27 19 1 0.05 -0.21 -0.40 0.06 -0.13 -0.24 0.06 0.12 0.22 4 5 6 A A A Frequencies -- 207.4793 216.8763 238.7433 Red. masses -- 3.4969 2.7714 8.6403 Frc consts -- 0.0887 0.0768 0.2902 IR Inten -- 8.7591 14.5800 1.1207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 -0.15 -0.14 0.15 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.13 -0.18 -0.01 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.16 -0.03 -0.16 0.00 4 6 0.00 0.00 0.09 0.00 0.00 0.16 0.03 -0.14 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.14 0.08 0.03 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.03 0.17 0.00 7 1 -0.04 0.25 -0.30 -0.10 0.12 -0.13 -0.01 -0.17 -0.01 8 1 0.00 0.00 -0.12 0.00 0.00 -0.37 -0.22 0.23 0.00 9 1 0.00 0.00 0.11 0.00 0.00 0.23 -0.33 -0.04 0.00 10 6 0.00 0.00 -0.09 0.00 0.00 -0.03 -0.01 -0.20 0.00 11 6 0.00 0.00 0.12 0.00 0.00 -0.11 -0.02 -0.12 0.00 12 1 0.00 0.00 0.07 0.00 0.00 0.25 0.22 0.06 0.00 13 1 0.00 0.00 -0.19 0.00 0.00 -0.34 0.01 0.29 0.00 14 1 0.23 -0.26 0.33 -0.02 0.30 -0.33 -0.03 -0.12 0.00 15 16 0.00 0.00 0.09 0.00 0.00 -0.05 -0.03 -0.05 0.00 16 8 0.00 0.00 -0.33 0.00 0.00 0.06 -0.04 -0.12 0.00 17 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.37 0.44 0.00 18 1 0.04 -0.25 -0.30 0.10 -0.12 -0.13 -0.01 -0.17 0.00 19 1 -0.23 0.26 0.33 0.02 -0.30 -0.33 -0.03 -0.12 0.00 7 8 9 A A A Frequencies -- 316.9139 334.5909 407.3706 Red. masses -- 8.2867 8.4276 2.4280 Frc consts -- 0.4904 0.5559 0.2374 IR Inten -- 1.9772 8.3141 13.0946 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.23 -0.05 0.00 0.00 0.00 0.05 2 6 -0.04 -0.14 0.00 0.24 0.07 0.00 0.00 0.00 -0.16 3 6 0.04 -0.23 0.00 0.12 0.18 0.00 0.00 0.00 0.19 4 6 0.23 -0.19 0.00 0.07 0.18 0.00 0.00 0.00 0.19 5 6 0.29 -0.04 0.00 0.04 0.05 0.00 0.00 0.00 -0.16 6 6 0.20 0.09 0.00 0.14 -0.07 0.00 0.00 0.00 0.05 7 1 0.14 -0.15 0.01 -0.16 -0.21 0.01 -0.10 0.18 -0.15 8 1 -0.10 0.17 0.00 0.29 -0.11 0.00 0.00 0.00 0.09 9 1 -0.16 -0.16 0.00 0.35 0.09 0.00 0.00 0.00 -0.55 10 6 0.02 -0.16 0.00 -0.04 -0.16 0.00 0.00 0.00 0.01 11 6 0.03 0.00 0.00 0.01 0.22 0.00 0.00 0.00 0.00 12 1 0.41 -0.01 0.00 -0.08 0.03 0.00 0.00 0.00 -0.56 13 1 0.24 0.23 0.00 0.11 -0.17 0.00 0.00 0.00 0.09 14 1 -0.12 -0.01 0.00 0.08 0.23 -0.01 0.06 0.18 -0.13 15 16 -0.19 0.12 0.00 -0.27 -0.18 0.00 0.00 0.00 -0.01 16 8 0.06 0.23 0.00 -0.12 -0.12 0.00 0.00 0.00 -0.01 17 8 -0.29 0.01 0.00 0.02 0.15 0.00 0.00 0.00 0.00 18 1 0.14 -0.15 -0.01 -0.16 -0.22 -0.01 0.10 -0.18 -0.15 19 1 -0.12 -0.01 0.00 0.08 0.23 0.01 -0.06 -0.18 -0.13 10 11 12 A A A Frequencies -- 444.8666 447.2365 559.4876 Red. masses -- 8.4296 2.4174 7.1721 Frc consts -- 0.9829 0.2849 1.3227 IR Inten -- 5.6267 0.3936 28.5644 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.22 0.01 0.00 0.00 0.19 -0.10 0.07 0.00 2 6 0.14 0.04 0.00 0.00 0.00 -0.09 -0.01 0.25 0.00 3 6 0.20 -0.08 0.00 0.00 0.00 -0.13 0.21 0.00 0.00 4 6 -0.08 -0.13 0.00 0.00 0.00 0.14 0.05 -0.03 0.00 5 6 0.01 0.12 0.00 0.00 0.00 0.09 -0.05 -0.21 0.00 6 6 0.01 0.18 -0.01 0.00 0.00 -0.19 -0.25 0.00 0.00 7 1 0.27 -0.07 0.02 0.08 -0.15 0.12 0.13 -0.26 0.02 8 1 0.17 0.21 0.02 0.00 0.00 0.57 0.05 -0.10 0.00 9 1 -0.02 0.01 -0.01 0.00 0.00 -0.19 -0.10 0.22 0.00 10 6 0.22 -0.05 0.00 0.00 0.00 -0.02 0.16 -0.23 0.00 11 6 -0.28 -0.07 0.00 0.00 0.00 0.01 -0.12 0.17 0.00 12 1 0.17 0.15 0.01 0.00 0.00 0.19 0.00 -0.19 0.00 13 1 -0.01 0.11 -0.02 0.00 0.00 -0.56 -0.21 0.09 0.00 14 1 -0.25 -0.06 0.00 0.06 0.15 -0.10 -0.25 0.16 -0.01 15 16 0.07 0.08 0.00 0.00 0.00 0.01 0.02 -0.10 0.00 16 8 -0.38 -0.23 0.00 0.00 0.00 -0.02 -0.02 0.32 0.00 17 8 -0.08 -0.12 0.00 0.00 0.00 0.00 0.10 -0.11 0.00 18 1 0.26 -0.05 -0.01 -0.09 0.15 0.12 0.13 -0.26 -0.02 19 1 -0.26 -0.07 -0.01 -0.06 -0.15 -0.10 -0.25 0.16 0.01 13 14 15 A A A Frequencies -- 591.0965 618.7064 629.3720 Red. masses -- 7.6618 6.7965 2.3777 Frc consts -- 1.5772 1.5329 0.5549 IR Inten -- 67.2782 6.1631 1.3936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.06 0.00 -0.17 -0.14 0.00 0.00 0.00 -0.08 2 6 -0.08 0.25 0.00 -0.15 -0.08 0.00 0.00 0.00 0.09 3 6 0.11 0.04 0.00 -0.13 -0.02 0.00 0.00 0.00 -0.19 4 6 0.16 0.07 0.00 0.17 0.07 0.00 0.00 0.00 0.21 5 6 0.07 -0.26 0.00 0.21 -0.04 0.00 0.00 0.00 -0.09 6 6 -0.14 -0.09 0.00 0.23 -0.06 0.00 0.00 0.00 0.08 7 1 0.13 -0.07 0.01 -0.09 0.09 -0.01 0.12 -0.33 0.19 8 1 -0.07 -0.19 0.00 -0.30 0.02 0.00 0.00 0.00 -0.25 9 1 -0.05 0.24 0.00 -0.08 -0.07 0.00 0.00 0.00 0.36 10 6 0.07 -0.09 0.00 -0.07 0.08 0.00 0.00 0.00 -0.10 11 6 0.17 0.08 0.00 -0.12 0.34 0.00 0.00 0.00 0.05 12 1 0.02 -0.25 0.00 0.11 -0.06 -0.01 0.00 0.00 -0.43 13 1 -0.06 0.13 0.00 0.29 0.16 0.00 0.00 0.00 0.21 14 1 0.36 0.08 0.00 -0.11 0.35 -0.02 0.10 0.22 -0.11 15 16 0.00 0.17 0.00 0.10 -0.03 0.00 0.00 0.00 0.02 16 8 0.01 -0.36 0.00 -0.27 -0.02 0.00 0.00 0.00 -0.02 17 8 -0.17 0.07 0.00 0.12 -0.10 0.00 0.00 0.00 0.00 18 1 0.13 -0.06 -0.01 -0.10 0.10 0.02 -0.11 0.33 0.19 19 1 0.36 0.08 0.00 -0.11 0.35 0.01 -0.10 -0.22 -0.11 16 17 18 A A A Frequencies -- 721.2630 770.0125 821.6240 Red. masses -- 6.5629 1.3744 1.4069 Frc consts -- 2.0116 0.4801 0.5596 IR Inten -- 47.7650 3.7226 111.7674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.05 2 6 0.00 0.06 0.00 0.00 0.00 0.04 0.00 0.00 0.03 3 6 0.05 -0.03 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 4 6 0.08 -0.10 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 5 6 0.11 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.05 6 6 -0.07 0.03 0.00 0.00 0.00 0.03 0.00 0.00 0.07 7 1 0.19 0.43 -0.01 -0.07 -0.37 0.18 0.14 0.32 -0.14 8 1 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 0.00 -0.46 9 1 -0.05 0.05 0.00 0.00 0.00 -0.44 0.00 0.00 -0.11 10 6 0.20 0.53 0.00 0.00 0.00 -0.13 0.00 0.00 0.11 11 6 0.00 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 12 1 0.22 -0.14 0.00 0.00 0.00 -0.22 0.00 0.00 -0.40 13 1 -0.01 0.19 0.00 0.00 0.00 -0.39 0.00 0.00 -0.54 14 1 -0.07 -0.08 0.00 -0.02 -0.17 0.09 -0.03 0.01 -0.01 15 16 -0.14 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.19 0.42 0.00 0.07 0.38 0.18 -0.14 -0.32 -0.13 19 1 -0.07 -0.08 0.00 0.02 0.17 0.09 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 829.9931 878.2925 893.7256 Red. masses -- 5.6296 3.8870 1.3448 Frc consts -- 2.2850 1.7666 0.6329 IR Inten -- 5.2524 16.0667 2.7053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.19 0.00 -0.14 -0.08 0.00 0.00 0.00 -0.06 2 6 -0.06 0.32 0.00 -0.07 -0.09 0.00 0.00 0.00 -0.09 3 6 0.09 0.12 0.00 0.05 -0.11 0.00 0.00 0.00 0.03 4 6 -0.04 -0.02 0.00 -0.10 0.06 0.00 0.00 0.00 0.02 5 6 0.05 0.14 0.00 -0.11 0.22 0.00 0.00 0.00 0.10 6 6 0.29 -0.09 0.00 0.04 -0.04 0.00 0.00 0.00 0.04 7 1 -0.02 -0.04 0.00 0.46 -0.06 0.05 -0.07 -0.03 0.01 8 1 -0.14 -0.19 0.00 -0.24 0.03 0.00 0.00 0.00 0.41 9 1 0.18 0.35 0.00 -0.16 -0.11 0.00 0.00 0.00 0.56 10 6 0.03 -0.02 0.00 0.30 -0.01 0.00 0.00 0.00 -0.01 11 6 -0.08 -0.29 0.00 0.05 0.14 0.00 0.00 0.00 -0.07 12 1 -0.04 0.11 0.00 -0.27 0.17 0.00 0.00 0.00 -0.56 13 1 0.30 0.04 0.00 0.00 -0.11 0.00 0.00 0.00 -0.21 14 1 -0.21 -0.29 0.02 0.16 0.15 -0.02 -0.01 -0.21 0.10 15 16 -0.01 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 16 8 -0.04 0.07 0.00 0.06 -0.03 0.00 0.00 0.00 0.02 17 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 -0.03 0.00 0.46 -0.06 -0.05 0.07 0.03 0.01 19 1 -0.21 -0.29 -0.02 0.16 0.15 0.02 0.01 0.21 0.10 22 23 24 A A A Frequencies -- 942.7102 967.3665 984.2284 Red. masses -- 1.6513 1.6879 1.6960 Frc consts -- 0.8647 0.9307 0.9680 IR Inten -- 1.8371 2.5900 0.3848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.14 2 6 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.02 4 6 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.04 5 6 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 -0.10 6 6 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.15 7 1 -0.13 -0.10 0.03 0.04 -0.02 0.01 0.05 0.02 0.00 8 1 0.00 0.00 -0.11 0.00 0.00 0.45 0.00 0.00 0.58 9 1 0.00 0.00 0.46 0.00 0.00 -0.43 0.00 0.00 -0.32 10 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 -0.04 12 1 0.00 0.00 0.21 0.00 0.00 -0.52 0.00 0.00 0.39 13 1 0.00 0.00 -0.52 0.00 0.00 0.11 0.00 0.00 -0.57 14 1 0.00 0.37 -0.18 -0.06 0.32 -0.15 0.02 -0.09 0.05 15 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.10 0.03 -0.04 0.02 0.01 -0.05 -0.02 0.00 19 1 0.00 -0.37 -0.18 0.06 -0.32 -0.15 -0.02 0.09 0.05 25 26 27 A A A Frequencies -- 1065.1635 1091.3858 1104.9533 Red. masses -- 4.1567 10.0489 1.1197 Frc consts -- 2.7786 7.0522 0.8054 IR Inten -- 5.4264 50.1039 10.4832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.19 0.00 -0.02 0.08 0.00 0.00 0.00 0.00 2 6 0.18 0.08 0.00 0.06 0.11 0.00 0.00 0.00 -0.02 3 6 -0.13 -0.20 0.00 0.04 -0.13 0.00 0.00 0.00 0.08 4 6 -0.15 0.16 0.00 -0.13 -0.07 0.00 0.00 0.00 0.00 5 6 0.19 0.01 0.00 0.07 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.21 0.00 0.10 -0.09 0.00 0.00 0.00 0.00 7 1 0.15 0.02 0.01 -0.08 0.13 -0.06 0.69 0.03 0.06 8 1 0.33 -0.26 0.00 0.12 -0.07 0.00 0.00 0.00 0.01 9 1 -0.40 -0.04 0.00 -0.31 0.02 0.00 0.00 0.00 0.09 10 6 -0.03 -0.01 0.00 -0.05 0.05 0.00 0.00 0.00 -0.05 11 6 0.07 -0.06 0.00 -0.42 0.22 0.00 0.00 0.00 0.00 12 1 -0.42 -0.12 0.00 -0.15 -0.05 0.00 0.00 0.00 0.03 13 1 0.15 0.28 0.00 0.16 0.12 0.00 0.00 0.00 0.00 14 1 0.14 0.01 -0.02 -0.24 0.08 0.02 -0.12 -0.01 0.00 15 16 -0.02 0.01 0.00 0.16 -0.15 0.00 0.00 0.00 -0.01 16 8 -0.06 0.04 0.00 0.31 -0.11 0.00 0.00 0.00 -0.01 17 8 0.04 -0.04 0.00 -0.31 0.27 0.00 0.00 0.00 0.00 18 1 0.15 0.02 -0.01 -0.08 0.13 0.06 -0.69 -0.03 0.06 19 1 0.14 0.01 0.02 -0.24 0.08 -0.02 0.12 0.01 0.00 28 29 30 A A A Frequencies -- 1110.9920 1146.5030 1156.7943 Red. masses -- 14.4510 1.0659 1.3562 Frc consts -- 10.5092 0.8255 1.0693 IR Inten -- 292.6528 1.3576 12.3742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.06 0.08 0.00 2 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.02 0.02 0.03 0.00 4 6 0.06 0.11 0.00 0.00 0.00 -0.05 0.02 0.03 0.00 5 6 -0.02 0.04 0.00 0.00 0.00 0.01 -0.03 -0.08 0.00 6 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.09 -0.04 0.00 7 1 -0.09 -0.10 0.04 0.11 0.02 0.00 -0.05 -0.10 0.07 8 1 -0.12 0.06 0.00 0.00 0.00 0.00 -0.35 0.51 0.00 9 1 0.01 -0.10 0.00 0.00 0.00 0.00 -0.39 -0.05 0.00 10 6 0.15 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 11 6 0.44 -0.17 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.02 0.00 0.00 0.00 -0.03 -0.47 -0.18 0.00 13 1 -0.10 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.37 0.00 14 1 0.13 0.06 -0.08 0.69 0.05 0.02 -0.03 -0.02 0.00 15 16 0.23 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.40 0.20 0.00 0.00 0.00 0.04 0.00 0.00 0.00 17 8 -0.41 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 -0.10 -0.04 -0.11 -0.02 0.00 -0.05 -0.10 -0.07 19 1 0.12 0.06 0.08 -0.69 -0.06 0.02 -0.02 -0.02 0.00 31 32 33 A A A Frequencies -- 1162.0363 1188.9329 1234.4697 Red. masses -- 1.3885 1.1015 1.1609 Frc consts -- 1.1047 0.9174 1.0423 IR Inten -- 7.4063 57.2597 31.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.00 2 6 0.05 -0.09 0.00 0.00 0.01 0.00 0.03 0.03 0.00 3 6 -0.01 0.07 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.00 4 6 -0.04 0.07 0.00 0.01 0.01 0.00 -0.02 0.02 0.00 5 6 0.01 -0.07 0.00 -0.01 -0.01 0.00 0.05 -0.01 0.00 6 6 -0.01 0.02 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 7 1 0.03 -0.10 0.06 0.19 0.51 -0.39 0.31 -0.14 0.17 8 1 -0.30 0.30 0.00 -0.13 0.16 0.00 -0.24 0.27 0.00 9 1 0.38 0.00 0.00 0.17 0.04 0.00 0.47 0.12 0.00 10 6 0.04 -0.02 0.00 -0.01 -0.08 0.00 -0.04 0.01 0.00 11 6 -0.05 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 12 1 -0.21 -0.10 0.00 -0.11 -0.04 0.00 0.33 0.05 0.00 13 1 0.21 0.71 0.00 -0.02 -0.07 0.00 -0.15 -0.44 0.00 14 1 -0.02 -0.06 0.02 0.00 0.01 -0.01 0.06 -0.03 0.03 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 16 8 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.03 -0.10 -0.06 0.19 0.51 0.39 0.31 -0.14 -0.17 19 1 -0.02 -0.06 -0.02 0.00 0.01 0.01 0.06 -0.03 -0.03 34 35 36 A A A Frequencies -- 1249.6744 1250.7331 1280.5606 Red. masses -- 1.2720 1.0969 1.3233 Frc consts -- 1.1704 1.0110 1.2785 IR Inten -- 7.3715 21.4586 21.6967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.03 0.00 2 6 0.06 0.00 0.00 0.02 0.01 0.00 0.04 -0.01 0.00 3 6 0.06 -0.02 0.00 0.02 -0.02 0.00 -0.02 -0.04 0.00 4 6 -0.09 -0.02 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.05 0.00 6 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 7 1 -0.39 0.07 -0.13 -0.11 -0.01 -0.01 -0.37 0.00 -0.08 8 1 -0.30 0.29 0.00 -0.10 0.10 0.00 -0.06 0.03 0.00 9 1 -0.11 -0.03 0.00 0.06 0.02 0.00 0.35 0.05 0.00 10 6 0.03 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.00 11 6 0.00 0.04 0.00 -0.01 -0.07 0.00 0.05 0.02 0.00 12 1 0.46 0.10 0.00 0.09 0.02 0.00 -0.20 -0.01 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.26 0.00 14 1 0.29 -0.10 0.12 0.00 0.54 -0.42 -0.46 -0.07 0.01 15 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 8 -0.01 0.02 0.00 0.02 -0.01 0.00 0.02 -0.03 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.39 0.07 0.13 -0.11 -0.01 0.01 -0.37 0.00 0.08 19 1 0.29 -0.10 -0.12 0.00 0.54 0.42 -0.46 -0.07 -0.01 37 38 39 A A A Frequencies -- 1294.9082 1308.7194 1356.8179 Red. masses -- 1.9375 1.6530 4.3108 Frc consts -- 1.9142 1.6681 4.6758 IR Inten -- 19.7532 34.4583 3.7770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 -0.03 0.00 -0.13 -0.12 0.00 2 6 0.02 -0.07 0.00 0.05 0.04 0.00 0.18 -0.08 0.00 3 6 -0.06 0.12 0.00 0.05 -0.01 0.00 0.24 -0.03 0.00 4 6 0.03 0.17 0.00 -0.07 -0.05 0.00 0.18 0.06 0.00 5 6 0.05 -0.03 0.00 -0.06 0.01 0.00 0.09 0.17 0.00 6 6 -0.03 -0.02 0.00 0.00 -0.05 0.00 -0.18 0.03 0.00 7 1 0.07 0.04 -0.05 0.22 0.01 0.05 0.12 0.04 0.04 8 1 0.02 -0.06 0.00 -0.22 0.23 0.00 -0.37 0.15 0.00 9 1 -0.57 -0.18 0.00 -0.27 -0.03 0.00 -0.39 -0.20 0.00 10 6 0.09 -0.05 0.00 -0.10 0.02 0.00 -0.21 0.06 0.00 11 6 -0.07 -0.08 0.00 0.15 0.07 0.00 -0.11 -0.07 0.00 12 1 0.60 0.10 0.00 0.29 0.07 0.00 -0.46 0.04 0.00 13 1 -0.07 -0.16 0.00 0.11 0.30 0.00 -0.23 -0.15 0.00 14 1 -0.25 -0.02 -0.04 -0.48 -0.02 -0.01 0.10 -0.04 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.07 0.04 0.05 0.22 0.01 -0.05 0.12 0.04 -0.04 19 1 -0.25 -0.02 0.04 -0.48 -0.02 0.01 0.10 -0.04 -0.02 40 41 42 A A A Frequencies -- 1472.3519 1537.6203 1646.4903 Red. masses -- 4.6834 5.0392 10.4915 Frc consts -- 5.9819 7.0195 16.7574 IR Inten -- 21.3709 37.9876 2.0777 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.10 0.00 -0.04 0.26 0.00 0.27 0.00 0.00 2 6 0.00 0.18 0.00 -0.18 -0.11 0.00 -0.42 -0.08 0.00 3 6 -0.24 -0.13 0.00 0.25 -0.10 0.00 0.16 0.28 0.00 4 6 0.28 -0.01 0.00 0.16 0.18 0.00 -0.21 -0.14 0.00 5 6 -0.10 0.15 0.00 -0.20 0.04 0.00 0.46 0.21 0.00 6 6 -0.14 -0.17 0.00 0.06 -0.26 0.00 -0.28 -0.32 0.00 7 1 -0.09 -0.03 0.01 -0.08 0.02 -0.02 0.09 0.02 0.00 8 1 -0.29 0.44 0.00 0.23 -0.10 0.00 0.00 0.17 0.00 9 1 -0.12 0.12 0.00 0.49 0.05 0.00 0.08 0.05 0.00 10 6 0.09 0.00 0.00 -0.09 0.05 0.00 0.01 -0.02 0.00 11 6 -0.07 -0.03 0.00 -0.04 -0.06 0.00 0.01 0.03 0.00 12 1 0.09 0.16 0.00 0.45 0.16 0.00 -0.21 0.03 0.00 13 1 0.09 0.53 0.00 0.16 0.19 0.00 -0.05 0.18 0.00 14 1 0.08 -0.02 0.03 -0.08 -0.06 0.03 0.02 0.03 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.03 -0.01 -0.08 0.02 0.02 0.09 0.02 0.00 19 1 0.08 -0.02 -0.03 -0.08 -0.06 -0.03 0.02 0.03 0.04 43 44 45 A A A Frequencies -- 1654.5268 2654.0941 2656.2903 Red. masses -- 10.1011 1.0847 1.0844 Frc consts -- 16.2918 4.5018 4.5080 IR Inten -- 25.2242 45.2179 106.5881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.25 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.17 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.20 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 -0.01 0.05 0.00 0.01 0.01 -0.11 0.44 0.54 8 1 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 11 6 0.01 0.05 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 12 1 -0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.16 0.06 -0.04 -0.06 0.44 0.55 0.00 -0.01 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.01 -0.05 0.00 -0.01 0.01 0.11 -0.44 0.54 19 1 0.16 0.06 0.04 0.06 -0.44 0.55 0.00 0.01 -0.01 46 47 48 A A A Frequencies -- 2716.1434 2734.5006 2747.9612 Red. masses -- 1.0441 1.0494 1.0694 Frc consts -- 4.5384 4.6231 4.7580 IR Inten -- 56.3689 65.7874 33.2547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 1 -0.01 0.03 0.04 -0.10 0.40 0.56 -0.01 0.03 0.04 8 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.38 -0.34 0.00 9 1 0.00 0.00 0.00 0.03 -0.14 0.00 -0.09 0.45 0.00 10 6 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.05 0.00 0.00 0.01 0.00 -0.12 0.55 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.43 -0.14 0.00 14 1 -0.06 0.40 0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.04 -0.10 0.40 -0.56 -0.01 0.03 -0.04 19 1 -0.06 0.40 -0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 2752.4766 2757.5619 2767.5026 Red. masses -- 1.0699 1.0716 1.0792 Frc consts -- 4.7757 4.8012 4.8699 IR Inten -- 35.7605 195.6839 149.6921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.02 -0.03 0.00 -0.03 -0.03 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 7 1 0.01 -0.03 -0.04 -0.01 0.03 0.04 -0.01 0.03 0.03 8 1 0.38 0.35 0.00 0.31 0.28 0.00 0.40 0.36 0.00 9 1 0.10 -0.46 0.00 -0.13 0.62 0.00 -0.08 0.37 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.14 0.66 0.00 -0.06 0.30 0.00 0.07 -0.34 0.00 13 1 0.20 -0.07 0.00 -0.53 0.17 0.00 0.63 -0.20 0.00 14 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.04 -0.01 0.03 -0.04 -0.01 0.03 -0.03 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 762.819842733.612373473.63654 X 1.00000 -0.00062 0.00000 Y 0.00062 1.00000 0.00002 Z 0.00000 -0.00002 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) 0.11354 0.03168 0.02493 Rotational constants (GHZ): 2.36588 0.66020 0.51955 2 imaginary frequencies ignored. Zero-point vibrational energy 353101.2 (Joules/Mol) 84.39322 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.85 298.52 312.04 343.50 455.97 (Kelvin) 481.40 586.11 640.06 643.47 804.98 850.45 890.18 905.52 1037.74 1107.87 1182.13 1194.17 1263.67 1285.87 1356.35 1391.82 1416.08 1532.53 1570.26 1589.78 1598.47 1649.56 1664.37 1671.91 1710.61 1776.12 1798.00 1799.52 1842.44 1863.08 1882.95 1952.16 2118.38 2212.29 2368.93 2380.49 3818.64 3821.80 3907.92 3934.33 3953.70 3960.19 3967.51 3981.81 Zero-point correction= 0.134489 (Hartree/Particle) Thermal correction to Energy= 0.142734 Thermal correction to Enthalpy= 0.143678 Thermal correction to Gibbs Free Energy= 0.100985 Sum of electronic and zero-point Energies= 0.089617 Sum of electronic and thermal Energies= 0.097862 Sum of electronic and thermal Enthalpies= 0.098806 Sum of electronic and thermal Free Energies= 0.056113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.567 33.315 89.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.361 Vibrational 87.790 27.354 18.230 Vibration 1 0.607 1.940 3.237 Vibration 2 0.641 1.829 2.066 Vibration 3 0.646 1.815 1.985 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.641 1.326 Vibration 6 0.716 1.606 1.238 Vibration 7 0.772 1.454 0.936 Vibration 8 0.804 1.372 0.811 Vibration 9 0.806 1.367 0.804 Vibration 10 0.915 1.119 0.525 Vibration 11 0.949 1.051 0.465 Vibration 12 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.355025D-46 -46.449741 -106.954481 Total V=0 0.257540D+16 15.410845 35.484783 Vib (Bot) 0.430454D-60 -60.366073 -138.998020 Vib (Bot) 1 0.183129D+01 0.262758 0.605023 Vib (Bot) 2 0.958244D+00 -0.018524 -0.042652 Vib (Bot) 3 0.913245D+00 -0.039413 -0.090752 Vib (Bot) 4 0.821773D+00 -0.085248 -0.196291 Vib (Bot) 5 0.594256D+00 -0.226026 -0.520445 Vib (Bot) 6 0.556848D+00 -0.254263 -0.585463 Vib (Bot) 7 0.435156D+00 -0.361355 -0.832051 Vib (Bot) 8 0.387082D+00 -0.412198 -0.949120 Vib (Bot) 9 0.384296D+00 -0.415334 -0.956342 Vib (Bot) 10 0.277933D+00 -0.556060 -1.280376 Vib (Bot) 11 0.254925D+00 -0.593587 -1.366785 Vib (Bot) 12 0.236688D+00 -0.625824 -1.441013 Vib (V=0) 0.312258D+02 1.494513 3.441244 Vib (V=0) 1 0.239833D+01 0.379908 0.874771 Vib (V=0) 2 0.158085D+01 0.198890 0.457961 Vib (V=0) 3 0.154116D+01 0.187848 0.432536 Vib (V=0) 4 0.146193D+01 0.164927 0.379758 Vib (V=0) 5 0.127662D+01 0.106062 0.244217 Vib (V=0) 6 0.124838D+01 0.096348 0.221850 Vib (V=0) 7 0.116284D+01 0.065521 0.150868 Vib (V=0) 8 0.113232D+01 0.053970 0.124271 Vib (V=0) 9 0.113062D+01 0.053317 0.122768 Vib (V=0) 10 0.107205D+01 0.030217 0.069577 Vib (V=0) 11 0.106124D+01 0.025812 0.059435 Vib (V=0) 12 0.105319D+01 0.022507 0.051825 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.963425D+06 5.983818 13.778250 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024103 -0.000045150 0.000000009 2 6 0.000043087 -0.000000450 -0.000002774 3 6 0.000132944 0.000078669 0.000001387 4 6 -0.000168766 -0.000060834 0.000001149 5 6 0.000033093 0.000023826 -0.000002381 6 6 -0.000050022 0.000021506 0.000000112 7 1 0.000005588 0.000025440 0.000073838 8 1 0.000011435 -0.000030009 0.000000023 9 1 -0.000003208 -0.000004693 0.000000012 10 6 -0.000121538 -0.000198720 0.000005573 11 6 0.000000184 0.000251333 0.000033005 12 1 -0.000001536 0.000012402 -0.000000072 13 1 -0.000017258 0.000022956 0.000000007 14 1 0.000035394 -0.000075815 -0.000024113 15 16 0.000063621 0.000063758 -0.000101596 16 8 -0.000122818 -0.000000807 0.000000220 17 8 0.000094328 -0.000038818 0.000063688 18 1 0.000005912 0.000026786 -0.000073710 19 1 0.000035456 -0.000071378 0.000025622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251333 RMS 0.000067622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102057 RMS 0.000033764 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 --- -0.00679 -0.00151 0.00259 0.00699 0.01149 Eigenvalues --- 0.01232 0.01752 0.01842 0.02330 0.02636 Eigenvalues --- 0.02773 0.02989 0.03266 0.03455 0.04408 Eigenvalues --- 0.05113 0.07621 0.08270 0.08912 0.09064 Eigenvalues --- 0.09959 0.10027 0.10919 0.11232 0.11268 Eigenvalues --- 0.11926 0.15054 0.15423 0.15722 0.16230 Eigenvalues --- 0.16995 0.18866 0.20547 0.24659 0.25047 Eigenvalues --- 0.25186 0.25497 0.26331 0.26518 0.27423 Eigenvalues --- 0.27954 0.28149 0.35695 0.38845 0.40567 Eigenvalues --- 0.49323 0.50134 0.52272 0.52921 0.54530 Eigenvalues --- 0.68889 Eigenvalue 1 is -6.79D-03 should be greater than 0.000000 Eigenvector: D47 D40 D42 D38 D21 1 0.88954 -0.22625 -0.22613 -0.22361 -0.07926 D37 D41 D39 D22 D20 1 0.07450 0.07198 0.07186 -0.06641 -0.06638 Eigenvalue 2 is -1.51D-03 should be greater than 0.000000 Eigenvector: D21 D38 D37 D22 D20 1 -0.24964 0.24537 0.24259 -0.24194 -0.24191 D42 D40 D41 D39 D18 1 0.24135 0.24133 0.23856 0.23855 -0.23424 Angle between quadratic step and forces= 68.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054646 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 0.00002 0.00000 0.00005 0.00005 2.62800 R2 2.64875 0.00009 0.00000 0.00011 0.00011 2.64885 R3 2.05742 0.00002 0.00000 0.00006 0.00006 2.05748 R4 2.67254 -0.00001 0.00000 0.00005 0.00005 2.67258 R5 2.05865 0.00000 0.00000 0.00002 0.00002 2.05867 R6 2.64756 0.00006 0.00000 0.00009 0.00009 2.64764 R7 2.80045 -0.00005 0.00000 -0.00021 -0.00021 2.80024 R8 2.66356 -0.00002 0.00000 -0.00015 -0.00015 2.66341 R9 2.83129 0.00008 0.00000 0.00040 0.00040 2.83168 R10 2.62877 0.00003 0.00000 0.00009 0.00009 2.62886 R11 2.05921 0.00001 0.00000 0.00004 0.00004 2.05925 R12 2.05585 0.00002 0.00000 0.00003 0.00003 2.05588 R13 2.09414 -0.00007 0.00000 -0.00029 -0.00029 2.09385 R14 3.54410 0.00008 0.00000 0.00054 0.00054 3.54465 R15 2.09415 -0.00007 0.00000 -0.00028 -0.00028 2.09387 R16 2.09667 -0.00007 0.00000 -0.00033 -0.00033 2.09634 R17 2.70042 -0.00002 0.00000 -0.00007 -0.00007 2.70035 R18 2.09670 -0.00007 0.00000 -0.00029 -0.00029 2.09641 R19 2.97582 0.00010 0.00000 0.00030 0.00030 2.97612 R20 2.71017 0.00010 0.00000 0.00017 0.00017 2.71034 A1 2.09166 0.00000 0.00000 0.00002 0.00002 2.09168 A2 2.09785 -0.00002 0.00000 -0.00022 -0.00022 2.09763 A3 2.09367 0.00003 0.00000 0.00020 0.00020 2.09387 A4 2.11503 0.00001 0.00000 0.00010 0.00010 2.11513 A5 2.08621 -0.00001 0.00000 -0.00015 -0.00015 2.08606 A6 2.08195 0.00000 0.00000 0.00004 0.00004 2.08199 A7 2.07199 -0.00002 0.00000 -0.00023 -0.00023 2.07176 A8 2.03355 -0.00008 0.00000 -0.00045 -0.00045 2.03311 A9 2.17764 0.00010 0.00000 0.00068 0.00068 2.17832 A10 2.08982 0.00003 0.00000 0.00022 0.00022 2.09005 A11 2.16272 -0.00006 0.00000 -0.00039 -0.00039 2.16233 A12 2.03064 0.00003 0.00000 0.00017 0.00017 2.03081 A13 2.11133 -0.00001 0.00000 -0.00002 -0.00002 2.11131 A14 2.08556 0.00000 0.00000 -0.00002 -0.00002 2.08554 A15 2.08629 0.00001 0.00000 0.00004 0.00004 2.08633 A16 2.08654 -0.00002 0.00000 -0.00009 -0.00009 2.08644 A17 2.09604 0.00003 0.00000 0.00025 0.00025 2.09629 A18 2.10060 -0.00002 0.00000 -0.00016 -0.00016 2.10045 A19 1.92729 0.00003 0.00000 0.00049 0.00049 1.92778 A20 2.07412 -0.00003 0.00000 -0.00031 -0.00031 2.07382 A21 1.92721 0.00003 0.00000 0.00035 0.00035 1.92756 A22 1.84651 0.00000 0.00000 -0.00023 -0.00023 1.84628 A23 1.82387 -0.00002 0.00000 -0.00040 -0.00040 1.82348 A24 1.84671 0.00000 0.00000 0.00004 0.00004 1.84675 A25 1.94319 -0.00001 0.00000 -0.00028 -0.00028 1.94291 A26 2.01126 -0.00003 0.00000 -0.00024 -0.00024 2.01102 A27 1.94317 -0.00001 0.00000 -0.00027 -0.00027 1.94290 A28 1.82825 0.00001 0.00000 0.00013 0.00013 1.82838 A29 1.90199 0.00004 0.00000 0.00104 0.00104 1.90303 A30 1.82793 0.00000 0.00000 -0.00026 -0.00026 1.82767 A31 1.75674 -0.00004 0.00000 -0.00028 -0.00028 1.75645 A32 1.71749 0.00002 0.00000 0.00003 0.00003 1.71753 A33 2.80895 0.00002 0.00000 0.00023 0.00023 2.80918 A34 2.38389 0.00006 0.00000 0.00054 0.00054 2.38443 D1 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14154 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00003 D10 3.14145 0.00000 0.00000 -0.00009 -0.00009 3.14136 D11 -3.14159 0.00000 0.00000 0.00005 0.00005 -3.14153 D12 -0.00012 0.00000 0.00000 -0.00009 -0.00009 -0.00021 D13 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D14 -3.14159 0.00000 0.00000 -0.00014 -0.00014 3.14146 D15 -3.14143 0.00000 0.00000 0.00011 0.00011 -3.14133 D16 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D17 1.00330 0.00000 0.00000 -0.00085 -0.00085 1.00245 D18 3.14060 0.00000 0.00000 -0.00097 -0.00097 3.13962 D19 -1.00508 0.00000 0.00000 -0.00085 -0.00085 -1.00594 D20 -2.13843 0.00000 0.00000 -0.00100 -0.00100 -2.13943 D21 -0.00113 0.00000 0.00000 -0.00112 -0.00112 -0.00225 D22 2.13638 0.00000 0.00000 -0.00100 -0.00100 2.13537 D23 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D24 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D25 -3.14159 0.00000 0.00000 0.00011 0.00011 -3.14149 D26 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D27 -2.07782 0.00002 0.00000 0.00111 0.00111 -2.07671 D28 0.00085 0.00000 0.00000 0.00089 0.00089 0.00174 D29 2.07908 -0.00002 0.00000 0.00017 0.00017 2.07925 D30 1.06375 0.00002 0.00000 0.00101 0.00101 1.06477 D31 -3.14076 0.00000 0.00000 0.00080 0.00080 -3.13996 D32 -1.06253 -0.00002 0.00000 0.00007 0.00007 -1.06245 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D34 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D35 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 0.00099 0.00001 0.00000 0.00116 0.00116 0.00215 D38 3.14039 -0.00001 0.00000 -0.00115 -0.00115 3.13924 D39 2.17808 0.00002 0.00000 0.00140 0.00140 2.17947 D40 -0.96572 0.00000 0.00000 -0.00091 -0.00091 -0.96663 D41 -2.17616 -0.00001 0.00000 0.00088 0.00088 -2.17528 D42 0.96323 -0.00002 0.00000 -0.00143 -0.00143 0.96180 D43 -0.00086 0.00000 0.00000 -0.00062 -0.00062 -0.00148 D44 2.14044 -0.00003 0.00000 -0.00103 -0.00103 2.13941 D45 -2.14189 0.00002 0.00000 0.00006 0.00006 -2.14183 D46 -0.00003 0.00000 0.00000 -0.00034 -0.00034 -0.00037 D47 -3.13496 0.00005 0.00000 0.00666 0.00666 -3.12830 Item Value Threshold Converged? 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:05:09 2017.