Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11360. 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 20-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\yts_exo_product_ optmin.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.89337 1.36888 0. C 1.19421 2.79311 -0.32941 C 0.09683 1.38697 -2.27538 C 0.31389 0.6467 -0.97229 H 1.1476 0.99868 0.98565 H 0.02355 -0.39079 -0.90448 H -0.34066 0.77458 -3.0891 H 1.65397 3.35791 0.50093 O 1.40399 1.73119 -2.78431 O 2.48914 4.06311 -2.31714 S 2.37632 2.71094 -1.78862 C -0.66041 2.68014 -1.98412 C -0.02707 3.47265 -0.90063 C -0.44962 4.66672 -0.47726 H 0.03754 5.23058 0.30449 H -1.30588 5.17736 -0.89444 C -1.75996 3.02329 -2.65587 H -2.31066 3.93609 -2.47035 H -2.18696 2.42521 -3.4487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,4) 1.3426 estimate D2E/DX2 ! ! R3 R(1,5) 1.0831 estimate D2E/DX2 ! ! R4 R(2,8) 1.1045 estimate D2E/DX2 ! ! R5 R(2,11) 1.8797 estimate D2E/DX2 ! ! R6 R(2,13) 1.5098 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,7) 1.1084 estimate D2E/DX2 ! ! R9 R(3,9) 1.4443 estimate D2E/DX2 ! ! R10 R(3,12) 1.5266 estimate D2E/DX2 ! ! R11 R(4,6) 1.0795 estimate D2E/DX2 ! ! R12 R(9,11) 1.702 estimate D2E/DX2 ! ! R13 R(10,11) 1.4562 estimate D2E/DX2 ! ! R14 R(12,13) 1.4843 estimate D2E/DX2 ! ! R15 R(12,17) 1.3334 estimate D2E/DX2 ! ! R16 R(13,14) 1.3355 estimate D2E/DX2 ! ! R17 R(14,15) 1.08 estimate D2E/DX2 ! ! R18 R(14,16) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.0821 estimate D2E/DX2 ! ! R20 R(17,19) 1.081 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1326 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.6655 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2013 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.9524 estimate D2E/DX2 ! ! A5 A(1,2,11) 104.8559 estimate D2E/DX2 ! ! A6 A(1,2,13) 110.4845 estimate D2E/DX2 ! ! A7 A(8,2,11) 110.132 estimate D2E/DX2 ! ! A8 A(8,2,13) 113.0159 estimate D2E/DX2 ! ! A9 A(11,2,13) 103.5718 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.7223 estimate D2E/DX2 ! ! A11 A(4,3,9) 106.857 estimate D2E/DX2 ! ! A12 A(4,3,12) 108.7245 estimate D2E/DX2 ! ! A13 A(7,3,9) 103.3092 estimate D2E/DX2 ! ! A14 A(7,3,12) 114.349 estimate D2E/DX2 ! ! A15 A(9,3,12) 108.3165 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.9657 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.9833 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0343 estimate D2E/DX2 ! ! A19 A(3,9,11) 116.621 estimate D2E/DX2 ! ! A20 A(2,11,9) 96.8939 estimate D2E/DX2 ! ! A21 A(2,11,10) 106.851 estimate D2E/DX2 ! ! A22 A(9,11,10) 111.4983 estimate D2E/DX2 ! ! A23 A(3,12,13) 112.3274 estimate D2E/DX2 ! ! A24 A(3,12,17) 122.067 estimate D2E/DX2 ! ! A25 A(13,12,17) 125.6049 estimate D2E/DX2 ! ! A26 A(2,13,12) 112.3962 estimate D2E/DX2 ! ! A27 A(2,13,14) 122.5748 estimate D2E/DX2 ! ! A28 A(12,13,14) 125.0146 estimate D2E/DX2 ! ! A29 A(13,14,15) 123.6108 estimate D2E/DX2 ! ! A30 A(13,14,16) 123.419 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.9619 estimate D2E/DX2 ! ! A32 A(12,17,18) 123.3936 estimate D2E/DX2 ! ! A33 A(12,17,19) 123.5606 estimate D2E/DX2 ! ! A34 A(18,17,19) 113.0423 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 178.9939 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -60.5103 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 50.483 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -0.7431 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 119.7527 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -129.254 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 1.9096 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.6049 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -178.3728 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.1127 estimate D2E/DX2 ! ! D11 D(1,2,11,9) 53.8437 estimate D2E/DX2 ! ! D12 D(1,2,11,10) 168.8251 estimate D2E/DX2 ! ! D13 D(8,2,11,9) 176.84 estimate D2E/DX2 ! ! D14 D(8,2,11,10) -68.1785 estimate D2E/DX2 ! ! D15 D(13,2,11,9) -62.0364 estimate D2E/DX2 ! ! D16 D(13,2,11,10) 52.945 estimate D2E/DX2 ! ! D17 D(1,2,13,12) -49.0412 estimate D2E/DX2 ! ! D18 D(1,2,13,14) 132.2776 estimate D2E/DX2 ! ! D19 D(8,2,13,12) -178.0588 estimate D2E/DX2 ! ! D20 D(8,2,13,14) 3.26 estimate D2E/DX2 ! ! D21 D(11,2,13,12) 62.7817 estimate D2E/DX2 ! ! D22 D(11,2,13,14) -115.8995 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 177.43 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -1.1684 estimate D2E/DX2 ! ! D25 D(9,3,4,1) 63.5813 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -115.0171 estimate D2E/DX2 ! ! D27 D(12,3,4,1) -53.126 estimate D2E/DX2 ! ! D28 D(12,3,4,6) 128.2757 estimate D2E/DX2 ! ! D29 D(4,3,9,11) -59.5315 estimate D2E/DX2 ! ! D30 D(7,3,9,11) 179.0867 estimate D2E/DX2 ! ! D31 D(12,3,9,11) 57.4458 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 51.0905 estimate D2E/DX2 ! ! D33 D(4,3,12,17) -129.1837 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -179.2591 estimate D2E/DX2 ! ! D35 D(7,3,12,17) 0.4667 estimate D2E/DX2 ! ! D36 D(9,3,12,13) -64.6782 estimate D2E/DX2 ! ! D37 D(9,3,12,17) 115.0476 estimate D2E/DX2 ! ! D38 D(3,9,11,2) 3.3303 estimate D2E/DX2 ! ! D39 D(3,9,11,10) -107.859 estimate D2E/DX2 ! ! D40 D(3,12,13,2) -1.2584 estimate D2E/DX2 ! ! D41 D(3,12,13,14) 177.3846 estimate D2E/DX2 ! ! D42 D(17,12,13,2) 179.0274 estimate D2E/DX2 ! ! D43 D(17,12,13,14) -2.3296 estimate D2E/DX2 ! ! D44 D(3,12,17,18) -179.719 estimate D2E/DX2 ! ! D45 D(3,12,17,19) -0.4403 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -0.031 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 179.2477 estimate D2E/DX2 ! ! D48 D(2,13,14,15) -0.5793 estimate D2E/DX2 ! ! D49 D(2,13,14,16) 178.2993 estimate D2E/DX2 ! ! D50 D(12,13,14,15) -179.0904 estimate D2E/DX2 ! ! D51 D(12,13,14,16) -0.2119 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893372 1.368876 0.000000 2 6 0 1.194215 2.793106 -0.329412 3 6 0 0.096832 1.386972 -2.275383 4 6 0 0.313889 0.646700 -0.972290 5 1 0 1.147603 0.998677 0.985653 6 1 0 0.023548 -0.390790 -0.904482 7 1 0 -0.340659 0.774580 -3.089102 8 1 0 1.653975 3.357912 0.500930 9 8 0 1.403988 1.731185 -2.784305 10 8 0 2.489144 4.063113 -2.317137 11 16 0 2.376323 2.710938 -1.788619 12 6 0 -0.660412 2.680139 -1.984123 13 6 0 -0.027068 3.472648 -0.900632 14 6 0 -0.449619 4.666719 -0.477255 15 1 0 0.037543 5.230580 0.304486 16 1 0 -1.305877 5.177357 -0.894439 17 6 0 -1.759958 3.023289 -2.655866 18 1 0 -2.310664 3.936093 -2.470349 19 1 0 -2.186963 2.425214 -3.448698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492464 0.000000 3 C 2.410845 2.639747 0.000000 4 C 1.342642 2.407348 1.514321 0.000000 5 H 1.083140 2.225207 3.448079 2.156967 0.000000 6 H 2.161274 3.440692 2.246147 1.079482 2.601294 7 H 3.379138 3.747823 1.108405 2.219387 4.343820 8 H 2.187627 1.104470 3.743957 3.364057 2.461170 9 O 2.853831 2.682943 1.444348 2.376515 3.849011 10 O 3.895449 2.690875 3.589795 4.267578 4.700949 11 S 2.683176 1.879738 2.680654 3.030034 3.483988 12 C 2.840845 2.488066 1.526608 2.471425 3.862098 13 C 2.466618 1.509835 2.501067 2.847344 3.325426 14 C 3.592654 2.496893 3.780028 4.121718 4.259783 15 H 3.967104 2.771461 4.629531 4.766391 4.427779 16 H 4.487900 3.500624 4.271021 4.812126 5.197661 17 C 4.102544 3.767295 2.503991 3.575394 5.080711 18 H 4.791563 4.263122 3.511704 4.466829 5.703681 19 H 4.743188 4.614938 2.769537 3.943345 5.728683 6 7 8 9 10 6 H 0.000000 7 H 2.502658 0.000000 8 H 4.322759 4.851855 0.000000 9 O 3.153114 2.012905 3.674439 0.000000 10 O 5.283182 4.406605 3.022634 2.614134 0.000000 11 S 3.992238 3.580884 2.486443 1.701982 1.456172 12 C 3.326264 2.225843 3.462839 2.408849 3.455896 13 C 3.863771 3.488167 2.191677 2.937488 2.947280 14 C 5.097530 4.688535 2.663631 4.168417 3.519351 15 H 5.749922 5.613859 2.481598 4.863493 3.774418 16 H 5.724660 5.013246 3.744083 4.773999 4.203307 17 C 4.231333 2.694215 4.661789 3.420027 4.387578 18 H 5.159690 3.776101 4.988101 4.331146 4.803932 19 H 4.391955 2.502547 5.587691 3.717260 5.082236 11 12 13 14 15 11 S 0.000000 12 C 3.043178 0.000000 13 C 2.673015 1.484300 0.000000 14 C 3.678410 2.502316 1.335516 0.000000 15 H 4.024870 3.497088 2.132325 1.079993 0.000000 16 H 4.521214 2.800024 2.131062 1.080727 1.801397 17 C 4.237747 1.333414 2.507125 3.027242 4.106924 18 H 4.892199 2.130063 2.809556 2.823070 3.858689 19 H 4.864266 2.130804 3.500701 4.107576 5.186993 16 17 18 19 16 H 0.000000 17 C 2.819366 0.000000 18 H 2.243619 1.082084 0.000000 19 H 3.856792 1.081022 1.804224 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 0.346502 -1.012356 1.692590 2 6 0 0.470806 0.379242 1.167753 3 6 0 -0.485328 -1.394277 -0.537739 4 6 0 -0.159860 -1.921370 0.844075 5 1 0 0.659606 -1.213962 2.709700 6 1 0 -0.324029 -2.966590 1.058191 7 1 0 -0.861017 -2.157443 -1.248370 8 1 0 0.874526 1.100393 1.900422 9 8 0 0.762950 -0.973970 -1.130431 10 8 0 1.571990 1.509003 -1.012120 11 16 0 1.629219 0.236912 -0.305759 12 6 0 -1.385370 -0.169429 -0.395590 13 6 0 -0.831968 0.830053 0.552001 14 6 0 -1.385724 2.013795 0.827159 15 1 0 -0.955518 2.730591 1.510907 16 1 0 -2.303454 2.361262 0.374380 17 6 0 -2.529143 -0.049252 -1.070373 18 1 0 -3.180871 0.810747 -0.989389 19 1 0 -2.895761 -0.794294 -1.762553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574869 1.1253052 0.9673182 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 352.8850909550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323424906628E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11248 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63741 -0.61284 -0.59758 -0.55685 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51898 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46695 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38782 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03464 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20394 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21357 0.22128 0.22396 0.22814 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843560 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850359 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835790 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851046 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821063 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572437 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652847 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822893 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045788 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.914726 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357919 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837332 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.312982 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839248 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843090 Mulliken charges: 1 1 C -0.095513 2 C -0.413720 3 C 0.156440 4 C -0.250492 5 H 0.149641 6 H 0.164210 7 H 0.148954 8 H 0.178937 9 O -0.572437 10 O -0.652847 11 S 1.177107 12 C -0.045788 13 C 0.085274 14 C -0.357919 15 H 0.160806 16 H 0.162668 17 C -0.312982 18 H 0.160752 19 H 0.156910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054127 2 C -0.234783 3 C 0.305395 4 C -0.086282 9 O -0.572437 10 O -0.652847 11 S 1.177107 12 C -0.045788 13 C 0.085274 14 C -0.034445 17 C 0.004679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7510 Y= -1.5061 Z= 3.4667 Tot= 3.8536 N-N= 3.528850909550D+02 E-N=-6.338449964990D+02 KE=-3.453729690531D+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 -0.000052224 0.000066694 -0.000013804 2 6 0.000000566 0.000054526 -0.000032201 3 6 0.000050863 0.000053196 -0.000035943 4 6 -0.000054158 0.000075912 -0.000037308 5 1 -0.000012707 0.000014399 -0.000013414 6 1 -0.000007096 0.000019126 -0.000004947 7 1 0.000010346 0.000011008 0.000000038 8 1 0.000000394 0.000004380 -0.000004129 9 8 0.000070687 -0.000060319 0.000046972 10 8 0.000089207 -0.000270194 -0.000154475 11 16 0.000152219 0.000098580 0.000010144 12 6 -0.000092873 0.000111529 -0.000093369 13 6 -0.000094705 0.000227291 0.000066075 14 6 -0.000107711 -0.000251557 0.000112444 15 1 -0.000026505 -0.000043752 -0.000006903 16 1 -0.000000729 -0.000034213 0.000021941 17 6 0.000049413 -0.000034372 0.000116556 18 1 0.000023690 -0.000041672 0.000010895 19 1 0.000001325 -0.000000560 0.000011430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270194 RMS 0.000082128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349787 RMS 0.000103828 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04926 0.05167 0.05389 0.06953 Eigenvalues --- 0.08018 0.08268 0.10585 0.11366 0.12623 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21642 Eigenvalues --- 0.24989 0.25000 0.28278 0.28594 0.29762 Eigenvalues --- 0.31003 0.31956 0.32770 0.33193 0.33871 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37368 0.51696 0.58222 0.58707 Eigenvalues --- 0.93235 RFO step: Lambda=-1.79731643D-05 EMin= 8.59072064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00613413 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82035 -0.00009 0.00000 -0.00024 -0.00024 2.82011 R2 2.53722 -0.00007 0.00000 0.00009 0.00009 2.53731 R3 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.08714 0.00000 0.00000 0.00000 0.00000 2.08714 R5 3.55219 0.00028 0.00000 0.00138 0.00138 3.55357 R6 2.85317 0.00005 0.00000 0.00012 0.00012 2.85329 R7 2.86165 -0.00013 0.00000 -0.00013 -0.00013 2.86152 R8 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R9 2.72942 0.00003 0.00000 -0.00012 -0.00012 2.72930 R10 2.88487 0.00004 0.00000 0.00015 0.00016 2.88503 R11 2.03993 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R12 3.21628 0.00000 0.00000 -0.00035 -0.00035 3.21593 R13 2.75177 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R14 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80480 R15 2.51979 -0.00015 0.00000 -0.00026 -0.00026 2.51953 R16 2.52376 -0.00021 0.00000 -0.00036 -0.00036 2.52340 R17 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R18 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R19 2.04484 -0.00005 0.00000 -0.00013 -0.00013 2.04471 R20 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 A1 2.02690 0.00004 0.00000 -0.00016 -0.00017 2.02673 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18517 -0.00001 0.00000 0.00011 0.00011 2.18529 A4 1.98884 0.00003 0.00000 -0.00026 -0.00026 1.98858 A5 1.83008 -0.00014 0.00000 -0.00089 -0.00088 1.82920 A6 1.92832 -0.00017 0.00000 -0.00232 -0.00232 1.92599 A7 1.92217 0.00001 0.00000 0.00032 0.00031 1.92248 A8 1.97250 -0.00003 0.00000 -0.00005 -0.00006 1.97244 A9 1.80767 0.00031 0.00000 0.00356 0.00355 1.81122 A10 2.00228 0.00003 0.00000 -0.00001 -0.00002 2.00227 A11 1.86501 -0.00012 0.00000 -0.00038 -0.00038 1.86463 A12 1.89760 -0.00014 0.00000 -0.00081 -0.00081 1.89679 A13 1.80309 -0.00003 0.00000 -0.00017 -0.00017 1.80292 A14 1.99577 0.00000 0.00000 -0.00008 -0.00008 1.99569 A15 1.89048 0.00028 0.00000 0.00162 0.00162 1.89210 A16 2.00653 0.00002 0.00000 0.00011 0.00011 2.00664 A17 2.19882 0.00000 0.00000 -0.00001 -0.00001 2.19881 A18 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A19 2.03542 0.00006 0.00000 -0.00008 -0.00008 2.03534 A20 1.69112 -0.00008 0.00000 -0.00003 -0.00003 1.69108 A21 1.86490 0.00035 0.00000 0.00246 0.00247 1.86737 A22 1.94601 -0.00016 0.00000 -0.00087 -0.00087 1.94514 A23 1.96048 0.00001 0.00000 0.00009 0.00008 1.96056 A24 2.13047 0.00001 0.00000 0.00004 0.00003 2.13051 A25 2.19222 -0.00002 0.00000 -0.00010 -0.00011 2.19211 A26 1.96168 -0.00002 0.00000 -0.00007 -0.00008 1.96160 A27 2.13933 0.00004 0.00000 0.00025 0.00025 2.13958 A28 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A29 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15736 A30 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A31 1.97156 0.00002 0.00000 0.00012 0.00012 1.97167 A32 2.15363 -0.00002 0.00000 -0.00010 -0.00010 2.15353 A33 2.15654 0.00001 0.00000 0.00003 0.00003 2.15657 A34 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 D1 3.12403 -0.00003 0.00000 -0.00077 -0.00077 3.12327 D2 -1.05610 -0.00009 0.00000 -0.00112 -0.00112 -1.05722 D3 0.88109 0.00012 0.00000 0.00153 0.00153 0.88262 D4 -0.01297 -0.00003 0.00000 0.00019 0.00019 -0.01278 D5 2.09008 -0.00008 0.00000 -0.00016 -0.00016 2.08992 D6 -2.25591 0.00013 0.00000 0.00249 0.00249 -2.25342 D7 0.03333 0.00002 0.00000 0.00137 0.00137 0.03470 D8 -3.13470 0.00001 0.00000 0.00077 0.00077 -3.13393 D9 -3.11319 0.00001 0.00000 0.00034 0.00033 -3.11286 D10 0.00197 0.00000 0.00000 -0.00026 -0.00026 0.00171 D11 0.93975 0.00003 0.00000 0.00020 0.00020 0.93995 D12 2.94655 -0.00007 0.00000 -0.00008 -0.00008 2.94648 D13 3.08644 0.00000 0.00000 -0.00048 -0.00048 3.08597 D14 -1.18994 -0.00010 0.00000 -0.00075 -0.00075 -1.19069 D15 -1.08274 0.00015 0.00000 0.00166 0.00166 -1.08108 D16 0.92406 0.00005 0.00000 0.00139 0.00139 0.92545 D17 -0.85593 -0.00014 0.00000 -0.00535 -0.00535 -0.86128 D18 2.30868 -0.00018 0.00000 -0.01292 -0.01292 2.29576 D19 -3.10771 -0.00002 0.00000 -0.00298 -0.00298 -3.11070 D20 0.05690 -0.00006 0.00000 -0.01055 -0.01055 0.04634 D21 1.09575 -0.00021 0.00000 -0.00554 -0.00555 1.09020 D22 -2.02283 -0.00025 0.00000 -0.01311 -0.01312 -2.03594 D23 3.09674 -0.00001 0.00000 -0.00058 -0.00057 3.09616 D24 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02042 D25 1.10970 0.00008 0.00000 -0.00012 -0.00012 1.10959 D26 -2.00743 0.00009 0.00000 0.00043 0.00043 -2.00699 D27 -0.92722 -0.00011 0.00000 -0.00140 -0.00140 -0.92862 D28 2.23883 -0.00010 0.00000 -0.00085 -0.00085 2.23798 D29 -1.03902 -0.00006 0.00000 -0.00072 -0.00072 -1.03974 D30 3.12565 -0.00002 0.00000 -0.00044 -0.00044 3.12521 D31 1.00262 -0.00015 0.00000 -0.00104 -0.00104 1.00158 D32 0.89170 0.00005 0.00000 -0.00260 -0.00260 0.88910 D33 -2.25468 0.00009 0.00000 0.00345 0.00345 -2.25123 D34 -3.12866 -0.00004 0.00000 -0.00338 -0.00338 -3.13204 D35 0.00815 0.00000 0.00000 0.00267 0.00267 0.01081 D36 -1.12885 0.00011 0.00000 -0.00258 -0.00258 -1.13143 D37 2.00796 0.00016 0.00000 0.00347 0.00347 2.01143 D38 0.05812 0.00001 0.00000 0.00058 0.00058 0.05870 D39 -1.88249 -0.00030 0.00000 -0.00190 -0.00190 -1.88439 D40 -0.02196 0.00007 0.00000 0.00550 0.00550 -0.01647 D41 3.09595 0.00011 0.00000 0.01329 0.01329 3.10924 D42 3.12462 0.00003 0.00000 -0.00081 -0.00081 3.12381 D43 -0.04066 0.00007 0.00000 0.00699 0.00699 -0.03367 D44 -3.13669 -0.00004 0.00000 -0.00384 -0.00384 -3.14053 D45 -0.00769 -0.00002 0.00000 -0.00324 -0.00324 -0.01092 D46 -0.00054 0.00001 0.00000 0.00304 0.00304 0.00250 D47 3.12846 0.00003 0.00000 0.00365 0.00364 3.13211 D48 -0.01011 0.00000 0.00000 0.00341 0.00341 -0.00670 D49 3.11191 0.00005 0.00000 0.00515 0.00515 3.11706 D50 -3.12572 -0.00005 0.00000 -0.00514 -0.00514 -3.13086 D51 -0.00370 0.00000 0.00000 -0.00340 -0.00340 -0.00710 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.018796 0.001800 NO RMS Displacement 0.006133 0.001200 NO Predicted change in Energy=-8.997379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893188 1.373120 -0.000243 2 6 0 1.196976 2.795867 -0.332767 3 6 0 0.097618 1.387723 -2.276055 4 6 0 0.311790 0.650281 -0.970960 5 1 0 1.146107 1.004684 0.986375 6 1 0 0.018570 -0.386215 -0.900773 7 1 0 -0.340952 0.774397 -3.088465 8 1 0 1.657530 3.361418 0.496626 9 8 0 1.406236 1.726305 -2.784819 10 8 0 2.499090 4.055265 -2.326528 11 16 0 2.380367 2.706298 -1.791440 12 6 0 -0.657454 2.682884 -1.987597 13 6 0 -0.025500 3.474474 -0.902710 14 6 0 -0.455063 4.663023 -0.471529 15 1 0 0.028511 5.224318 0.314195 16 1 0 -1.314985 5.170752 -0.884616 17 6 0 -1.757969 3.025036 -2.657991 18 1 0 -2.308976 3.937479 -2.471985 19 1 0 -2.185877 2.426200 -3.449743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492337 0.000000 3 C 2.410905 2.639664 0.000000 4 C 1.342687 2.407152 1.514253 0.000000 5 H 1.083110 2.225097 3.448115 2.157046 0.000000 6 H 2.161289 3.440482 2.245997 1.079457 2.601398 7 H 3.379155 3.747725 1.108388 2.219303 4.343812 8 H 2.187334 1.104468 3.743869 3.363791 2.460813 9 O 2.853388 2.683340 1.444285 2.376073 3.848416 10 O 3.896720 2.693821 3.589623 4.267993 4.702332 11 S 2.682807 1.880470 2.680379 3.029753 3.483553 12 C 2.840695 2.487999 1.526690 2.470720 3.861826 13 C 2.464573 1.509897 2.501152 2.845081 3.322825 14 C 3.586552 2.496949 3.780127 4.115773 4.251196 15 H 3.959579 2.771506 4.629647 4.759588 4.416577 16 H 4.481088 3.500651 4.271166 4.805050 5.187841 17 C 4.101351 3.767079 2.503972 3.573435 5.079063 18 H 4.789499 4.262772 3.511601 4.463985 5.700801 19 H 4.742222 4.614747 2.769536 3.941649 5.727300 6 7 8 9 10 6 H 0.000000 7 H 2.502453 0.000000 8 H 4.322461 4.851751 0.000000 9 O 3.152457 2.012709 3.674863 0.000000 10 O 5.283228 4.405734 3.026523 2.613123 0.000000 11 S 3.991868 3.580516 2.487353 1.701798 1.456065 12 C 3.325291 2.225850 3.462791 2.410274 3.458623 13 C 3.860940 3.488188 2.191691 2.940799 2.956033 14 C 5.089536 4.688581 2.663559 4.176129 3.540821 15 H 5.740586 5.613947 2.481407 4.872177 3.800509 16 H 5.714762 5.013345 3.743976 4.783307 4.227362 17 C 4.228538 2.694183 4.661587 3.422715 4.392470 18 H 5.155628 3.776011 4.987751 4.334738 4.811708 19 H 4.389363 2.502543 5.587507 3.719577 5.085704 11 12 13 14 15 11 S 0.000000 12 C 3.044237 0.000000 13 C 2.677337 1.484238 0.000000 14 C 3.689255 2.502074 1.335324 0.000000 15 H 4.037989 3.496810 2.132072 1.079935 0.000000 16 H 4.533375 2.799714 2.130835 1.080692 1.801388 17 C 4.240086 1.333278 2.506881 3.026744 4.106366 18 H 4.895803 2.129828 2.809139 2.822274 3.857797 19 H 4.866108 2.130689 3.500498 4.107171 5.186541 16 17 18 19 16 H 0.000000 17 C 2.818721 0.000000 18 H 2.242480 1.082016 0.000000 19 H 3.856280 1.081010 1.804198 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 0.339906 -0.998586 1.699178 2 6 0 0.463891 0.389766 1.166097 3 6 0 -0.477885 -1.396881 -0.533542 4 6 0 -0.160160 -1.914010 0.853754 5 1 0 0.647349 -1.192831 2.719411 6 1 0 -0.323848 -2.958049 1.073795 7 1 0 -0.847729 -2.165518 -1.241311 8 1 0 0.861581 1.116433 1.896609 9 8 0 0.773625 -0.979039 -1.120986 10 8 0 1.579306 1.504638 -1.017840 11 16 0 1.632339 0.239165 -0.299582 12 6 0 -1.381985 -0.173510 -0.404126 13 6 0 -0.838809 0.831467 0.543472 14 6 0 -1.405185 2.008786 0.819565 15 1 0 -0.984638 2.727918 1.506768 16 1 0 -2.325388 2.347653 0.365372 17 6 0 -2.523747 -0.062024 -1.083522 18 1 0 -3.179801 0.795167 -1.008849 19 1 0 -2.884537 -0.812261 -1.773129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589831 1.1216671 0.9667338 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 352.8244985727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\yts_exo_product_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002585 0.002497 -0.001591 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323535784415E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9991 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 -0.000095386 -0.000116912 -0.000000560 2 6 0.000144496 0.000215602 -0.000247129 3 6 0.000066176 0.000088032 -0.000125908 4 6 0.000031229 -0.000037019 0.000051815 5 1 -0.000001256 -0.000010391 -0.000008022 6 1 -0.000008773 0.000000295 0.000006232 7 1 -0.000003614 0.000011793 -0.000021635 8 1 0.000054704 0.000040196 -0.000084679 9 8 -0.000076398 -0.000003703 0.000020665 10 8 -0.000046919 -0.000242107 -0.000013788 11 16 -0.000009033 0.000156735 0.000239877 12 6 -0.000009004 -0.000117892 0.000074094 13 6 0.000047720 0.000002554 0.000077372 14 6 -0.000119826 -0.000053360 0.000151997 15 1 0.000014999 0.000014001 -0.000030275 16 1 0.000018500 0.000018620 -0.000018277 17 6 -0.000038258 0.000000804 -0.000015069 18 1 0.000019168 0.000021204 -0.000029433 19 1 0.000011475 0.000011549 -0.000027278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247129 RMS 0.000085959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223058 RMS 0.000050938 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.11D-05 DEPred=-9.00D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 5.0454D-01 9.5546D-02 Trust test= 1.23D+00 RLast= 3.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00642 0.01205 0.01255 0.01296 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03060 0.04955 0.05273 0.05361 0.07034 Eigenvalues --- 0.07697 0.08235 0.10411 0.11292 0.12071 Eigenvalues --- 0.13424 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18311 0.20707 0.22684 Eigenvalues --- 0.24997 0.25029 0.28307 0.28591 0.29780 Eigenvalues --- 0.31328 0.32101 0.32773 0.33196 0.34124 Eigenvalues --- 0.35617 0.35752 0.35873 0.35909 0.35994 Eigenvalues --- 0.36059 0.37476 0.51661 0.58375 0.58977 Eigenvalues --- 0.93072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.02580143D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30674 -0.30674 Iteration 1 RMS(Cart)= 0.00481363 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82011 0.00015 -0.00007 0.00063 0.00055 2.82066 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53738 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08706 R5 3.55357 -0.00018 0.00042 -0.00117 -0.00075 3.55282 R6 2.85329 -0.00004 0.00004 -0.00023 -0.00020 2.85310 R7 2.86152 0.00004 -0.00004 0.00032 0.00028 2.86180 R8 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R9 2.72930 -0.00008 -0.00004 -0.00041 -0.00045 2.72885 R10 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R11 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R12 3.21593 0.00003 -0.00011 -0.00009 -0.00020 3.21573 R13 2.75156 -0.00022 -0.00006 -0.00030 -0.00036 2.75121 R14 2.80480 0.00006 -0.00004 0.00027 0.00023 2.80503 R15 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R16 2.52340 0.00004 -0.00011 0.00012 0.00001 2.52341 R17 2.04078 -0.00001 -0.00003 -0.00002 -0.00005 2.04073 R18 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R19 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R20 2.04281 0.00001 -0.00001 0.00003 0.00003 2.04284 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00001 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00003 -0.00009 -0.00005 2.18523 A4 1.98858 0.00006 -0.00008 0.00074 0.00066 1.98925 A5 1.82920 -0.00006 -0.00027 -0.00018 -0.00044 1.82875 A6 1.92599 -0.00007 -0.00071 -0.00113 -0.00184 1.92415 A7 1.92248 -0.00004 0.00010 -0.00097 -0.00087 1.92161 A8 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A9 1.81122 0.00013 0.00109 0.00157 0.00266 1.81389 A10 2.00227 0.00002 0.00000 0.00035 0.00034 2.00261 A11 1.86463 -0.00005 -0.00012 -0.00035 -0.00047 1.86416 A12 1.89679 -0.00003 -0.00025 0.00003 -0.00022 1.89657 A13 1.80292 0.00000 -0.00005 -0.00014 -0.00019 1.80272 A14 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A15 1.89210 0.00006 0.00050 0.00011 0.00061 1.89271 A16 2.00664 -0.00002 0.00003 -0.00009 -0.00006 2.00658 A17 2.19881 0.00001 0.00000 0.00001 0.00001 2.19882 A18 2.07743 0.00001 -0.00003 0.00007 0.00004 2.07747 A19 2.03534 0.00002 -0.00002 -0.00004 -0.00006 2.03528 A20 1.69108 0.00002 -0.00001 0.00023 0.00022 1.69130 A21 1.86737 0.00006 0.00076 0.00039 0.00114 1.86851 A22 1.94514 -0.00011 -0.00027 -0.00119 -0.00145 1.94369 A23 1.96056 0.00002 0.00003 0.00020 0.00022 1.96079 A24 2.13051 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A25 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A26 1.96160 -0.00002 -0.00002 -0.00016 -0.00020 1.96141 A27 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A28 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A29 2.15736 0.00000 -0.00002 0.00000 -0.00002 2.15734 A30 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A31 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A32 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A33 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A34 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 D1 3.12327 0.00002 -0.00024 0.00045 0.00021 3.12348 D2 -1.05722 -0.00003 -0.00034 -0.00044 -0.00079 -1.05801 D3 0.88262 0.00006 0.00047 0.00080 0.00126 0.88389 D4 -0.01278 0.00001 0.00006 0.00061 0.00067 -0.01211 D5 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D6 -2.25342 0.00004 0.00076 0.00096 0.00172 -2.25170 D7 0.03470 0.00000 0.00042 0.00069 0.00111 0.03580 D8 -3.13393 -0.00001 0.00024 0.00041 0.00065 -3.13328 D9 -3.11286 0.00001 0.00010 0.00052 0.00062 -3.11224 D10 0.00171 0.00001 -0.00008 0.00023 0.00015 0.00186 D11 0.93995 0.00002 0.00006 -0.00040 -0.00034 0.93961 D12 2.94648 -0.00007 -0.00002 -0.00149 -0.00151 2.94496 D13 3.08597 0.00004 -0.00015 -0.00015 -0.00030 3.08567 D14 -1.19069 -0.00005 -0.00023 -0.00124 -0.00147 -1.19216 D15 -1.08108 0.00007 0.00051 0.00027 0.00078 -1.08029 D16 0.92545 -0.00002 0.00043 -0.00082 -0.00039 0.92506 D17 -0.86128 -0.00006 -0.00164 -0.00320 -0.00484 -0.86613 D18 2.29576 -0.00003 -0.00396 -0.00398 -0.00794 2.28782 D19 -3.11070 -0.00007 -0.00091 -0.00327 -0.00418 -3.11488 D20 0.04634 -0.00005 -0.00324 -0.00404 -0.00728 0.03907 D21 1.09020 -0.00009 -0.00170 -0.00309 -0.00479 1.08541 D22 -2.03594 -0.00007 -0.00402 -0.00386 -0.00789 -2.04383 D23 3.09616 -0.00001 -0.00018 -0.00053 -0.00070 3.09546 D24 -0.02042 0.00000 -0.00001 -0.00027 -0.00027 -0.02069 D25 1.10959 0.00001 -0.00004 -0.00032 -0.00036 1.10923 D26 -2.00699 0.00001 0.00013 -0.00006 0.00007 -2.00692 D27 -0.92862 -0.00003 -0.00043 -0.00028 -0.00071 -0.92933 D28 2.23798 -0.00002 -0.00026 -0.00002 -0.00028 2.23770 D29 -1.03974 -0.00002 -0.00022 -0.00084 -0.00106 -1.04080 D30 3.12521 -0.00002 -0.00014 -0.00101 -0.00114 3.12407 D31 1.00158 -0.00005 -0.00032 -0.00093 -0.00126 1.00032 D32 0.88910 0.00003 -0.00080 -0.00212 -0.00292 0.88619 D33 -2.25123 -0.00001 0.00106 -0.00444 -0.00338 -2.25461 D34 -3.13204 0.00002 -0.00104 -0.00165 -0.00269 -3.13473 D35 0.01081 -0.00001 0.00082 -0.00397 -0.00315 0.00766 D36 -1.13143 0.00006 -0.00079 -0.00178 -0.00257 -1.13400 D37 2.01143 0.00003 0.00106 -0.00410 -0.00304 2.00839 D38 0.05870 -0.00003 0.00018 0.00088 0.00106 0.05976 D39 -1.88439 -0.00007 -0.00058 0.00068 0.00009 -1.88430 D40 -0.01647 0.00005 0.00169 0.00375 0.00544 -0.01102 D41 3.10924 0.00002 0.00408 0.00455 0.00862 3.11786 D42 3.12381 0.00009 -0.00025 0.00617 0.00593 3.12974 D43 -0.03367 0.00006 0.00214 0.00697 0.00911 -0.02456 D44 -3.14053 0.00006 -0.00118 0.00288 0.00170 -3.13882 D45 -0.01092 -0.00001 -0.00099 0.00017 -0.00082 -0.01175 D46 0.00250 0.00001 0.00093 0.00024 0.00118 0.00368 D47 3.13211 -0.00005 0.00112 -0.00247 -0.00135 3.13075 D48 -0.00670 0.00002 0.00105 0.00184 0.00289 -0.00381 D49 3.11706 -0.00004 0.00158 -0.00083 0.00075 3.11781 D50 -3.13086 0.00004 -0.00158 0.00097 -0.00060 -3.13146 D51 -0.00710 -0.00001 -0.00104 -0.00170 -0.00274 -0.00983 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.015566 0.001800 NO RMS Displacement 0.004814 0.001200 NO Predicted change in Energy=-2.701523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894361 1.375385 0.000086 2 6 0 1.198936 2.797659 -0.335045 3 6 0 0.096894 1.387161 -2.275193 4 6 0 0.310914 0.651678 -0.968800 5 1 0 1.147964 1.008186 0.986973 6 1 0 0.016372 -0.384301 -0.896557 7 1 0 -0.342738 0.773199 -3.086575 8 1 0 1.661389 3.364556 0.492313 9 8 0 1.405717 1.722662 -2.784794 10 8 0 2.499983 4.050771 -2.334310 11 16 0 2.380938 2.704087 -1.794084 12 6 0 -0.656639 2.683575 -1.988290 13 6 0 -0.025640 3.474554 -0.902233 14 6 0 -0.459704 4.659527 -0.465732 15 1 0 0.022980 5.220083 0.321027 16 1 0 -1.321675 5.165746 -0.876379 17 6 0 -1.755048 3.027505 -2.661281 18 1 0 -2.304164 3.941541 -2.477577 19 1 0 -2.181633 2.429736 -3.454572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492629 0.000000 3 C 2.411013 2.639730 0.000000 4 C 1.342721 2.407376 1.514399 0.000000 5 H 1.083096 2.225431 3.448202 2.157034 0.000000 6 H 2.161325 3.440730 2.246152 1.079457 2.601385 7 H 3.379425 3.747814 1.108407 2.219685 4.344100 8 H 2.188018 1.104426 3.743905 3.364274 2.461863 9 O 2.852655 2.683216 1.444047 2.375592 3.847485 10 O 3.896808 2.694452 3.587917 4.267373 4.702786 11 S 2.682239 1.880074 2.680040 3.029600 3.482899 12 C 2.840880 2.487849 1.526700 2.470653 3.862086 13 C 2.463147 1.509793 2.501447 2.843647 3.321057 14 C 3.582747 2.496942 3.780520 4.112151 4.245850 15 H 3.955251 2.771541 4.630022 4.755721 4.410119 16 H 4.477259 3.500622 4.271618 4.801114 5.182326 17 C 4.102650 3.766991 2.503893 3.574527 5.080834 18 H 4.791089 4.262701 3.511538 4.465226 5.703058 19 H 4.744265 4.614657 2.769401 3.943773 5.730125 6 7 8 9 10 6 H 0.000000 7 H 2.502988 0.000000 8 H 4.323074 4.851814 0.000000 9 O 3.151985 2.012373 3.674319 0.000000 10 O 5.282549 4.403344 3.027198 2.611599 0.000000 11 S 3.991850 3.580121 2.486278 1.701693 1.455876 12 C 3.325160 2.225826 3.462713 2.410619 3.457342 13 C 3.859088 3.488440 2.191558 2.943118 2.960007 14 C 5.084532 4.688928 2.663426 4.181271 3.552733 15 H 5.735126 5.614292 2.481271 4.877503 3.814924 16 H 5.709098 5.013756 3.743832 4.789107 4.239552 17 C 4.229964 2.693954 4.661630 3.421740 4.388538 18 H 5.157269 3.775773 4.987863 4.333708 4.807523 19 H 4.392433 2.502213 5.587540 3.717208 5.079396 11 12 13 14 15 11 S 0.000000 12 C 3.043847 0.000000 13 C 2.679670 1.484360 0.000000 14 C 3.695607 2.502269 1.335331 0.000000 15 H 4.045231 3.496955 2.132042 1.079906 0.000000 16 H 4.539966 2.799963 2.130846 1.080686 1.801341 17 C 4.238279 1.333306 2.506980 3.026854 4.106451 18 H 4.893734 2.129841 2.809174 2.822243 3.857778 19 H 4.863079 2.130733 3.500626 4.107331 5.186666 16 17 18 19 16 H 0.000000 17 C 2.818823 0.000000 18 H 2.242275 1.082007 0.000000 19 H 3.856470 1.081024 1.804187 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 0.341309 -0.990635 1.702513 2 6 0 0.460340 0.396683 1.164814 3 6 0 -0.470208 -1.399904 -0.530629 4 6 0 -0.153780 -1.910920 0.859386 5 1 0 0.647648 -1.180206 2.723942 6 1 0 -0.314020 -2.954773 1.082811 7 1 0 -0.835240 -2.172260 -1.236876 8 1 0 0.854108 1.127911 1.892832 9 8 0 0.781228 -0.979757 -1.115996 10 8 0 1.575305 1.506443 -1.022733 11 16 0 1.632433 0.245425 -0.297376 12 6 0 -1.379560 -0.179779 -0.407397 13 6 0 -0.844853 0.829053 0.541113 14 6 0 -1.421949 2.000595 0.819601 15 1 0 -1.007650 2.722369 1.507783 16 1 0 -2.344533 2.332549 0.365149 17 6 0 -2.518290 -0.073697 -1.092779 18 1 0 -3.177277 0.781709 -1.023818 19 1 0 -2.872282 -0.825969 -1.783713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589803 1.1201909 0.9672853 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 352.8110799003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\yts_exo_product_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001192 0.001068 -0.002344 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570343062E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9991 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 -0.000076964 -0.000091920 0.000001257 2 6 0.000132514 0.000045598 -0.000188011 3 6 -0.000014283 0.000010845 -0.000005167 4 6 0.000072479 -0.000021930 0.000043679 5 1 -0.000001542 0.000008103 -0.000007518 6 1 -0.000006198 0.000006258 0.000004650 7 1 -0.000025485 -0.000007562 0.000011888 8 1 0.000035495 0.000012802 -0.000020602 9 8 -0.000066628 0.000000097 -0.000075240 10 8 -0.000044786 -0.000043665 -0.000005593 11 16 -0.000008380 0.000080165 0.000232243 12 6 0.000005238 -0.000048236 0.000051558 13 6 -0.000045242 -0.000008835 0.000025159 14 6 0.000016209 0.000015179 -0.000024026 15 1 -0.000007926 -0.000002031 0.000006117 16 1 -0.000015949 -0.000010399 0.000020967 17 6 0.000091067 0.000077211 -0.000105683 18 1 -0.000019620 -0.000001476 0.000015621 19 1 -0.000019997 -0.000020205 0.000018701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232243 RMS 0.000057994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187538 RMS 0.000027416 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.46D-06 DEPred=-2.70D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2132D-02 Trust test= 1.28D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00388 0.01210 0.01284 0.01396 0.01768 Eigenvalues --- 0.01906 0.02077 0.02942 0.02957 0.02971 Eigenvalues --- 0.03294 0.04953 0.05274 0.05322 0.06990 Eigenvalues --- 0.07787 0.08415 0.10451 0.11238 0.12596 Eigenvalues --- 0.13464 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18460 0.20727 0.23212 Eigenvalues --- 0.24998 0.25029 0.28355 0.28669 0.29795 Eigenvalues --- 0.31372 0.32236 0.32773 0.33206 0.34080 Eigenvalues --- 0.35618 0.35762 0.35873 0.35909 0.35997 Eigenvalues --- 0.36059 0.37426 0.51625 0.58378 0.58975 Eigenvalues --- 0.92965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.66207498D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38239 -0.37740 -0.00499 Iteration 1 RMS(Cart)= 0.00391214 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82066 0.00009 0.00021 0.00013 0.00034 2.82100 R2 2.53738 -0.00004 0.00002 -0.00013 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.08706 0.00001 -0.00003 0.00003 0.00000 2.08707 R5 3.55282 -0.00019 -0.00028 -0.00074 -0.00102 3.55180 R6 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R7 2.86180 0.00004 0.00010 0.00013 0.00024 2.86204 R8 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R9 2.72885 -0.00001 -0.00017 -0.00005 -0.00022 2.72863 R10 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R11 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03986 R12 3.21573 0.00008 -0.00008 0.00029 0.00022 3.21595 R13 2.75121 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R14 2.80503 -0.00002 0.00009 -0.00010 -0.00001 2.80503 R15 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51958 R16 2.52341 0.00001 0.00000 -0.00004 -0.00004 2.52337 R17 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04070 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04472 R20 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00011 2.02654 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18523 0.00000 -0.00002 0.00010 0.00008 2.18531 A4 1.98925 0.00001 0.00025 0.00001 0.00027 1.98951 A5 1.82875 0.00002 -0.00017 0.00028 0.00011 1.82886 A6 1.92415 -0.00001 -0.00072 -0.00045 -0.00117 1.92298 A7 1.92161 -0.00003 -0.00033 -0.00030 -0.00064 1.92097 A8 1.97243 0.00000 0.00000 0.00006 0.00006 1.97249 A9 1.81389 0.00001 0.00104 0.00045 0.00149 1.81537 A10 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00261 A11 1.86416 0.00000 -0.00018 -0.00008 -0.00026 1.86390 A12 1.89657 0.00002 -0.00009 0.00050 0.00042 1.89699 A13 1.80272 0.00002 -0.00007 0.00027 0.00020 1.80292 A14 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A15 1.89271 -0.00003 0.00024 -0.00054 -0.00030 1.89241 A16 2.00658 -0.00001 -0.00002 0.00003 0.00000 2.00658 A17 2.19882 0.00000 0.00000 -0.00002 -0.00001 2.19881 A18 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A19 2.03528 -0.00002 -0.00002 -0.00025 -0.00028 2.03500 A20 1.69130 0.00001 0.00008 0.00013 0.00021 1.69151 A21 1.86851 -0.00002 0.00045 -0.00003 0.00042 1.86893 A22 1.94369 -0.00003 -0.00056 -0.00057 -0.00113 1.94256 A23 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A24 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A25 2.19206 -0.00001 -0.00002 -0.00008 -0.00011 2.19195 A26 1.96141 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A27 2.13970 0.00001 0.00005 0.00011 0.00015 2.13985 A28 2.18201 0.00000 0.00005 0.00001 0.00006 2.18207 A29 2.15734 0.00000 -0.00001 0.00002 0.00001 2.15736 A30 2.15405 0.00000 0.00001 0.00002 0.00003 2.15407 A31 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A32 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A33 2.15658 0.00000 0.00000 -0.00001 -0.00001 2.15657 A34 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 D1 3.12348 0.00001 0.00008 0.00019 0.00027 3.12374 D2 -1.05801 -0.00001 -0.00031 0.00001 -0.00029 -1.05831 D3 0.88389 0.00001 0.00049 0.00048 0.00097 0.88486 D4 -0.01211 0.00000 0.00026 0.00037 0.00063 -0.01148 D5 2.08959 -0.00001 -0.00013 0.00019 0.00007 2.08966 D6 -2.25170 0.00000 0.00067 0.00066 0.00133 -2.25037 D7 0.03580 -0.00002 0.00043 0.00012 0.00056 0.03636 D8 -3.13328 0.00000 0.00025 0.00041 0.00066 -3.13262 D9 -3.11224 -0.00001 0.00024 -0.00007 0.00017 -3.11207 D10 0.00186 0.00000 0.00006 0.00021 0.00027 0.00213 D11 0.93961 0.00000 -0.00013 -0.00044 -0.00057 0.93904 D12 2.94496 -0.00003 -0.00058 -0.00101 -0.00159 2.94337 D13 3.08567 0.00001 -0.00012 -0.00042 -0.00053 3.08513 D14 -1.19216 -0.00002 -0.00057 -0.00099 -0.00156 -1.19372 D15 -1.08029 0.00000 0.00031 -0.00024 0.00007 -1.08022 D16 0.92506 -0.00003 -0.00014 -0.00081 -0.00095 0.92411 D17 -0.86613 -0.00001 -0.00188 -0.00211 -0.00398 -0.87011 D18 2.28782 0.00000 -0.00310 -0.00219 -0.00529 2.28253 D19 -3.11488 -0.00002 -0.00161 -0.00180 -0.00341 -3.11829 D20 0.03907 -0.00001 -0.00284 -0.00188 -0.00472 0.03435 D21 1.08541 0.00001 -0.00186 -0.00175 -0.00361 1.08180 D22 -2.04383 0.00002 -0.00308 -0.00184 -0.00492 -2.04875 D23 3.09546 0.00001 -0.00027 0.00021 -0.00006 3.09540 D24 -0.02069 0.00000 -0.00011 -0.00005 -0.00015 -0.02084 D25 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D26 -2.00692 -0.00002 0.00003 -0.00025 -0.00022 -2.00714 D27 -0.92933 0.00002 -0.00028 0.00042 0.00014 -0.92919 D28 2.23770 0.00001 -0.00011 0.00016 0.00005 2.23775 D29 -1.04080 0.00001 -0.00041 -0.00055 -0.00096 -1.04177 D30 3.12407 0.00000 -0.00044 -0.00050 -0.00094 3.12313 D31 1.00032 0.00002 -0.00049 -0.00028 -0.00076 0.99956 D32 0.88619 -0.00002 -0.00113 -0.00203 -0.00316 0.88303 D33 -2.25461 -0.00003 -0.00128 -0.00317 -0.00444 -2.25905 D34 -3.13473 -0.00001 -0.00105 -0.00185 -0.00290 -3.13763 D35 0.00766 -0.00002 -0.00119 -0.00299 -0.00419 0.00347 D36 -1.13400 -0.00001 -0.00100 -0.00192 -0.00292 -1.13692 D37 2.00839 -0.00003 -0.00114 -0.00306 -0.00420 2.00418 D38 0.05976 -0.00002 0.00041 0.00071 0.00111 0.06087 D39 -1.88430 0.00001 0.00003 0.00084 0.00087 -1.88343 D40 -0.01102 0.00003 0.00211 0.00276 0.00487 -0.00615 D41 3.11786 0.00002 0.00336 0.00285 0.00622 3.12408 D42 3.12974 0.00004 0.00226 0.00395 0.00621 3.13595 D43 -0.02456 0.00003 0.00352 0.00404 0.00756 -0.01700 D44 -3.13882 -0.00001 0.00063 -0.00045 0.00018 -3.13864 D45 -0.01175 0.00004 -0.00033 0.00210 0.00176 -0.00998 D46 0.00368 -0.00003 0.00046 -0.00175 -0.00128 0.00239 D47 3.13075 0.00002 -0.00050 0.00080 0.00030 3.13105 D48 -0.00381 -0.00001 0.00112 -0.00060 0.00052 -0.00330 D49 3.11781 0.00002 0.00031 0.00139 0.00170 3.11951 D50 -3.13146 0.00000 -0.00026 -0.00070 -0.00096 -3.13242 D51 -0.00983 0.00003 -0.00106 0.00129 0.00023 -0.00961 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012361 0.001800 NO RMS Displacement 0.003912 0.001200 NO Predicted change in Energy=-9.970507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895585 1.376776 0.000524 2 6 0 1.200445 2.798678 -0.336732 3 6 0 0.095983 1.386343 -2.274086 4 6 0 0.310584 0.652345 -0.966808 5 1 0 1.149942 1.010705 0.987606 6 1 0 0.015092 -0.383231 -0.892865 7 1 0 -0.344930 0.771675 -3.084257 8 1 0 1.664477 3.366508 0.489104 9 8 0 1.404675 1.719934 -2.784948 10 8 0 2.498263 4.048346 -2.340072 11 16 0 2.380626 2.703023 -1.796412 12 6 0 -0.655904 2.684067 -1.988793 13 6 0 -0.025805 3.474353 -0.901716 14 6 0 -0.462756 4.656964 -0.461763 15 1 0 0.018855 5.216650 0.326249 16 1 0 -1.326899 5.161540 -0.869838 17 6 0 -1.751643 3.030330 -2.664924 18 1 0 -2.299530 3.945392 -2.482597 19 1 0 -2.177854 2.432910 -3.458696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492811 0.000000 3 C 2.411080 2.639672 0.000000 4 C 1.342668 2.407404 1.514525 0.000000 5 H 1.083068 2.225593 3.448270 2.157006 0.000000 6 H 2.161259 3.440769 2.246265 1.079445 2.601368 7 H 3.379482 3.747776 1.108421 2.219804 4.344174 8 H 2.188364 1.104428 3.743855 3.364429 2.462327 9 O 2.852329 2.683125 1.443931 2.375377 3.847084 10 O 3.896697 2.694323 3.586302 4.266686 4.703049 11 S 2.682024 1.879533 2.679816 3.029620 3.482711 12 C 2.841393 2.487665 1.526700 2.471123 3.862664 13 C 2.462281 1.509779 2.501603 2.842732 3.319861 14 C 3.580283 2.497017 3.780696 4.109756 4.242247 15 H 3.952137 2.771694 4.630221 4.752892 4.405306 16 H 4.474528 3.500684 4.271840 4.798291 5.178249 17 C 4.104470 3.766825 2.503831 3.576478 5.083213 18 H 4.792957 4.262572 3.511508 4.467043 5.705572 19 H 4.746330 4.614472 2.769285 3.946168 5.732930 6 7 8 9 10 6 H 0.000000 7 H 2.503122 0.000000 8 H 4.323292 4.851782 0.000000 9 O 3.151860 2.012436 3.673978 0.000000 10 O 5.281990 4.401605 3.027266 2.610622 0.000000 11 S 3.992132 3.580127 2.485289 1.701807 1.455781 12 C 3.325599 2.225756 3.462639 2.410270 3.454479 13 C 3.857811 3.488523 2.191590 2.944626 2.961293 14 C 5.081117 4.689011 2.663558 4.184570 3.558945 15 H 5.731049 5.614419 2.481455 4.881298 3.823829 16 H 5.704906 5.013864 3.743954 4.793099 4.246487 17 C 4.232487 2.693735 4.661629 3.419633 4.382190 18 H 5.159621 3.775571 4.987932 4.331883 4.801013 19 H 4.395810 2.501903 5.587507 3.714403 5.072181 11 12 13 14 15 11 S 0.000000 12 C 3.042678 0.000000 13 C 2.680735 1.484356 0.000000 14 C 3.699188 2.502289 1.335310 0.000000 15 H 4.049935 3.496956 2.132016 1.079889 0.000000 16 H 4.544071 2.800030 2.130836 1.080678 1.801309 17 C 4.235221 1.333302 2.506905 3.026729 4.106309 18 H 4.890623 2.129856 2.809072 2.822029 3.857542 19 H 4.859619 2.130733 3.500580 4.107260 5.186574 16 17 18 19 16 H 0.000000 17 C 2.818652 0.000000 18 H 2.241879 1.082017 0.000000 19 H 3.856388 1.081036 1.804209 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 0.344544 -0.986347 1.704221 2 6 0 0.458428 0.400662 1.164108 3 6 0 -0.463947 -1.402400 -0.528837 4 6 0 -0.146730 -1.909831 0.862447 5 1 0 0.650949 -1.172943 2.726148 6 1 0 -0.303598 -2.953793 1.087694 7 1 0 -0.825745 -2.177321 -1.233959 8 1 0 0.849380 1.134809 1.890707 9 8 0 0.786504 -0.978956 -1.113650 10 8 0 1.568605 1.510211 -1.025820 11 16 0 1.631620 0.251730 -0.296743 12 6 0 -1.377450 -0.185030 -0.409103 13 6 0 -0.849325 0.825873 0.540882 14 6 0 -1.434548 1.992730 0.821974 15 1 0 -1.025345 2.715784 1.511834 16 1 0 -2.359912 2.318871 0.368984 17 6 0 -2.513394 -0.082092 -1.099559 18 1 0 -3.175209 0.771358 -1.033342 19 1 0 -2.862772 -0.835867 -1.791223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584696 1.1197058 0.9681384 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 352.8159320976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\yts_exo_product_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000424 0.000473 -0.002113 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582730550E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9991 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 -0.000032724 -0.000028575 0.000037687 2 6 0.000093102 -0.000027214 -0.000080228 3 6 -0.000033736 -0.000027898 0.000053251 4 6 0.000020754 -0.000013082 -0.000026453 5 1 0.000003493 0.000010839 -0.000000149 6 1 0.000001764 -0.000001987 -0.000005900 7 1 -0.000018244 -0.000012158 0.000025019 8 1 0.000009148 0.000003957 0.000019514 9 8 -0.000023865 -0.000019150 -0.000101449 10 8 -0.000011706 0.000078568 -0.000014758 11 16 -0.000000989 0.000003893 0.000134956 12 6 0.000014729 -0.000026431 0.000015306 13 6 -0.000029512 0.000012594 -0.000020844 14 6 -0.000007883 -0.000000023 0.000016546 15 1 0.000009380 0.000011394 -0.000008552 16 1 0.000000415 0.000003346 -0.000000851 17 6 -0.000004251 0.000013546 -0.000021836 18 1 0.000006518 0.000017949 -0.000013815 19 1 0.000003605 0.000000431 -0.000007444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134956 RMS 0.000034414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086849 RMS 0.000021693 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-06 DEPred=-9.97D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.8983D-02 Trust test= 1.24D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00273 0.01207 0.01291 0.01376 0.01767 Eigenvalues --- 0.01912 0.02060 0.02937 0.02958 0.02967 Eigenvalues --- 0.03600 0.04959 0.05271 0.05335 0.06937 Eigenvalues --- 0.07967 0.08373 0.10616 0.11392 0.12942 Eigenvalues --- 0.14016 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16053 0.18215 0.20715 0.22069 Eigenvalues --- 0.25006 0.25043 0.28275 0.28638 0.29770 Eigenvalues --- 0.31227 0.32385 0.32781 0.33255 0.33726 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35998 Eigenvalues --- 0.36060 0.37560 0.51919 0.58372 0.59005 Eigenvalues --- 0.94214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.30276225D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37668 -0.25855 -0.26700 0.14887 Iteration 1 RMS(Cart)= 0.00244722 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82100 0.00004 0.00023 -0.00008 0.00015 2.82115 R2 2.53727 0.00002 -0.00004 0.00001 -0.00004 2.53724 R3 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R4 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R5 3.55180 -0.00009 -0.00068 0.00005 -0.00063 3.55117 R6 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R7 2.86204 0.00000 0.00014 -0.00013 0.00002 2.86205 R8 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R9 2.72863 0.00004 -0.00012 0.00018 0.00006 2.72870 R10 2.88505 0.00000 -0.00002 0.00006 0.00003 2.88508 R11 2.03986 0.00000 0.00000 0.00000 -0.00001 2.03985 R12 3.21595 0.00008 0.00011 0.00032 0.00043 3.21638 R13 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R14 2.80503 0.00000 0.00004 -0.00002 0.00002 2.80504 R15 2.51958 0.00003 0.00004 -0.00001 0.00003 2.51961 R16 2.52337 0.00001 0.00004 -0.00005 -0.00001 2.52336 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R19 2.04472 0.00001 0.00002 0.00001 0.00003 2.04474 R20 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 A1 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18531 0.00001 0.00001 0.00015 0.00015 2.18547 A4 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A5 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A6 1.92298 0.00001 -0.00031 -0.00016 -0.00047 1.92251 A7 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92081 A8 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A9 1.81537 -0.00003 0.00035 0.00000 0.00035 1.81572 A10 2.00261 -0.00002 0.00004 -0.00031 -0.00027 2.00233 A11 1.86390 0.00002 -0.00009 0.00008 -0.00001 1.86389 A12 1.89699 0.00003 0.00025 0.00033 0.00058 1.89757 A13 1.80292 0.00001 0.00008 0.00022 0.00030 1.80322 A14 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99543 A15 1.89241 -0.00005 -0.00028 -0.00030 -0.00058 1.89183 A16 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A17 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A18 2.07748 0.00000 0.00003 -0.00009 -0.00006 2.07742 A19 2.03500 -0.00003 -0.00010 -0.00025 -0.00035 2.03465 A20 1.69151 0.00001 0.00011 0.00004 0.00015 1.69167 A21 1.86893 -0.00003 -0.00007 0.00008 0.00001 1.86894 A22 1.94256 0.00001 -0.00047 0.00005 -0.00042 1.94213 A23 1.96098 0.00000 0.00009 0.00000 0.00008 1.96106 A24 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A25 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A26 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A27 2.13985 -0.00001 0.00004 0.00002 0.00005 2.13990 A28 2.18207 0.00001 0.00004 0.00004 0.00009 2.18216 A29 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A30 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A31 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A32 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A33 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A34 1.97301 0.00000 -0.00001 0.00002 0.00000 1.97301 D1 3.12374 0.00000 0.00024 -0.00010 0.00014 3.12389 D2 -1.05831 0.00001 -0.00004 0.00021 0.00017 -1.05813 D3 0.88486 -0.00001 0.00029 0.00028 0.00056 0.88542 D4 -0.01148 0.00000 0.00029 -0.00018 0.00011 -0.01137 D5 2.08966 0.00000 0.00001 0.00013 0.00014 2.08979 D6 -2.25037 -0.00001 0.00033 0.00020 0.00053 -2.24984 D7 0.03636 -0.00001 0.00014 -0.00013 0.00000 0.03636 D8 -3.13262 -0.00001 0.00021 -0.00014 0.00006 -3.13256 D9 -3.11207 -0.00001 0.00009 -0.00004 0.00004 -3.11203 D10 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D11 0.93904 -0.00001 -0.00028 -0.00029 -0.00057 0.93847 D12 2.94337 0.00000 -0.00077 -0.00020 -0.00097 2.94241 D13 3.08513 0.00000 -0.00016 -0.00034 -0.00050 3.08463 D14 -1.19372 0.00000 -0.00065 -0.00025 -0.00090 -1.19461 D15 -1.08022 -0.00002 -0.00013 -0.00023 -0.00035 -1.08057 D16 0.92411 -0.00001 -0.00061 -0.00014 -0.00075 0.92337 D17 -0.87011 0.00001 -0.00128 -0.00087 -0.00214 -0.87225 D18 2.28253 0.00001 -0.00101 -0.00107 -0.00207 2.28045 D19 -3.11829 0.00001 -0.00134 -0.00035 -0.00168 -3.11997 D20 0.03435 0.00001 -0.00107 -0.00055 -0.00161 0.03273 D21 1.08180 0.00004 -0.00110 -0.00062 -0.00172 1.08008 D22 -2.04875 0.00004 -0.00083 -0.00082 -0.00165 -2.05040 D23 3.09540 0.00001 -0.00002 0.00035 0.00033 3.09573 D24 -0.02084 0.00000 -0.00009 0.00036 0.00027 -0.02057 D25 1.10910 -0.00001 -0.00007 0.00020 0.00012 1.10922 D26 -2.00714 -0.00002 -0.00014 0.00020 0.00006 -2.00708 D27 -0.92919 0.00002 0.00018 0.00033 0.00051 -0.92868 D28 2.23775 0.00001 0.00011 0.00034 0.00045 2.23820 D29 -1.04177 0.00001 -0.00038 -0.00026 -0.00064 -1.04240 D30 3.12313 0.00001 -0.00042 -0.00005 -0.00047 3.12266 D31 0.99956 0.00003 -0.00028 0.00002 -0.00026 0.99930 D32 0.88303 -0.00002 -0.00115 -0.00094 -0.00209 0.88094 D33 -2.25905 -0.00002 -0.00259 -0.00145 -0.00403 -2.26309 D34 -3.13763 -0.00001 -0.00091 -0.00112 -0.00202 -3.13965 D35 0.00347 -0.00002 -0.00235 -0.00162 -0.00397 -0.00049 D36 -1.13692 -0.00003 -0.00102 -0.00106 -0.00208 -1.13900 D37 2.00418 -0.00004 -0.00246 -0.00156 -0.00402 2.00016 D38 0.06087 0.00000 0.00046 0.00034 0.00080 0.06167 D39 -1.88343 0.00003 0.00062 0.00022 0.00084 -1.88259 D40 -0.00615 0.00001 0.00166 0.00117 0.00282 -0.00333 D41 3.12408 0.00001 0.00138 0.00137 0.00275 3.12683 D42 3.13595 0.00002 0.00316 0.00169 0.00485 3.14080 D43 -0.01700 0.00002 0.00288 0.00189 0.00478 -0.01223 D44 -3.13864 0.00002 0.00084 0.00090 0.00174 -3.13691 D45 -0.00998 0.00000 0.00105 0.00009 0.00114 -0.00885 D46 0.00239 0.00001 -0.00080 0.00032 -0.00047 0.00192 D47 3.13105 -0.00001 -0.00059 -0.00049 -0.00107 3.12998 D48 -0.00330 0.00001 0.00003 0.00043 0.00045 -0.00284 D49 3.11951 0.00000 -0.00004 0.00025 0.00021 3.11972 D50 -3.13242 0.00001 0.00033 0.00020 0.00054 -3.13188 D51 -0.00961 0.00000 0.00027 0.00002 0.00029 -0.00932 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007653 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-3.487885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896588 1.377124 0.000979 2 6 0 1.201129 2.798907 -0.337416 3 6 0 0.095041 1.385490 -2.272981 4 6 0 0.310772 0.652215 -0.965473 5 1 0 1.151866 1.011700 0.988045 6 1 0 0.015278 -0.383302 -0.890753 7 1 0 -0.346876 0.770223 -3.082141 8 1 0 1.666015 3.367172 0.487698 9 8 0 1.403333 1.718659 -2.785233 10 8 0 2.495350 4.048133 -2.343006 11 16 0 2.379616 2.703154 -1.798030 12 6 0 -0.655963 2.683933 -1.988533 13 6 0 -0.026270 3.473859 -0.900947 14 6 0 -0.464309 4.655509 -0.459506 15 1 0 0.017351 5.215124 0.328524 16 1 0 -1.329376 5.159441 -0.866413 17 6 0 -1.749515 3.032126 -2.667243 18 1 0 -2.295869 3.948465 -2.486647 19 1 0 -2.174953 2.435379 -3.461948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.411108 2.639619 0.000000 4 C 1.342648 2.407380 1.514533 0.000000 5 H 1.083052 2.225619 3.448316 2.157059 0.000000 6 H 2.161248 3.440767 2.246228 1.079441 2.601488 7 H 3.379372 3.747718 1.108415 2.219618 4.344070 8 H 2.188425 1.104471 3.743845 3.364430 2.462305 9 O 2.852440 2.683213 1.443964 2.375399 3.847162 10 O 3.896741 2.694061 3.585534 4.266408 4.703273 11 S 2.682192 1.879200 2.679757 3.029788 3.482900 12 C 2.841886 2.487608 1.526719 2.471660 3.863239 13 C 2.461998 1.509847 2.501696 2.842436 3.319416 14 C 3.579370 2.497111 3.780818 4.108907 4.240845 15 H 3.951023 2.771807 4.630330 4.751912 4.403506 16 H 4.473612 3.500774 4.272013 4.797393 5.176807 17 C 4.106129 3.766801 2.503845 3.578376 5.085396 18 H 4.794983 4.262591 3.511544 4.469207 5.708323 19 H 4.748276 4.614411 2.769257 3.948530 5.735592 6 7 8 9 10 6 H 0.000000 7 H 2.502790 0.000000 8 H 4.323322 4.851765 0.000000 9 O 3.151824 2.012689 3.674055 0.000000 10 O 5.281800 4.401052 3.027274 2.610463 0.000000 11 S 3.992424 3.580352 2.484894 1.702037 1.455803 12 C 3.326201 2.225713 3.462675 2.409810 3.452168 13 C 3.857399 3.488559 2.191699 2.945340 2.961062 14 C 5.079920 4.689077 2.663698 4.185950 3.560345 15 H 5.729660 5.614485 2.481604 4.882797 3.826150 16 H 5.703567 5.013979 3.744090 4.794638 4.247806 17 C 4.235039 2.693649 4.661733 3.417539 4.376788 18 H 5.162604 3.775501 4.988102 4.329583 4.794408 19 H 4.399218 2.501773 5.587574 3.711572 5.066037 11 12 13 14 15 11 S 0.000000 12 C 3.041611 0.000000 13 C 2.680864 1.484365 0.000000 14 C 3.700168 2.502352 1.335306 0.000000 15 H 4.051237 3.497003 2.132019 1.079888 0.000000 16 H 4.545093 2.800138 2.130836 1.080677 1.801291 17 C 4.232431 1.333320 2.506891 3.026752 4.106326 18 H 4.887244 2.129895 2.809053 2.822025 3.857538 19 H 4.856380 2.130742 3.500573 4.107302 5.186603 16 17 18 19 16 H 0.000000 17 C 2.818682 0.000000 18 H 2.241814 1.082032 0.000000 19 H 3.856463 1.081046 1.804234 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 0.347892 -0.985661 1.704463 2 6 0 0.458082 0.401627 1.164085 3 6 0 -0.460538 -1.403846 -0.528248 4 6 0 -0.141461 -1.910373 0.862949 5 1 0 0.655258 -1.171306 2.726258 6 1 0 -0.295722 -2.954697 1.088303 7 1 0 -0.821013 -2.179865 -1.232830 8 1 0 0.847683 1.136796 1.890444 9 8 0 0.788667 -0.977512 -1.113703 10 8 0 1.562618 1.514070 -1.026904 11 16 0 1.630473 0.256108 -0.297324 12 6 0 -1.376436 -0.188197 -0.409079 13 6 0 -0.851584 0.823179 0.542230 14 6 0 -1.440844 1.987487 0.825430 15 1 0 -1.033677 2.711132 1.515872 16 1 0 -2.367715 2.310918 0.373584 17 6 0 -2.510514 -0.085967 -1.102735 18 1 0 -3.173206 0.766949 -1.038178 19 1 0 -2.857047 -0.839609 -1.795988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576856 1.1198724 0.9688512 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 352.8224955437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\yts_exo_product_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000186 -0.000028 -0.001305 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587753558E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 0.000005337 0.000001400 0.000018864 2 6 0.000019919 -0.000031184 -0.000001383 3 6 -0.000035773 -0.000026184 0.000063138 4 6 -0.000000240 0.000008017 -0.000031937 5 1 -0.000000777 0.000005366 0.000001470 6 1 0.000003339 -0.000006132 -0.000004026 7 1 -0.000004382 -0.000004825 0.000011745 8 1 -0.000006761 0.000000024 0.000015798 9 8 -0.000004965 -0.000013061 -0.000049495 10 8 0.000002648 0.000081836 -0.000011286 11 16 -0.000001292 -0.000037567 0.000037336 12 6 0.000018292 0.000000150 -0.000015002 13 6 -0.000009560 0.000011742 -0.000029838 14 6 0.000008889 -0.000000680 0.000002677 15 1 0.000002036 0.000003081 0.000000188 16 1 -0.000003749 -0.000001074 0.000002522 17 6 0.000012870 0.000013912 -0.000017984 18 1 -0.000001172 0.000001355 0.000001743 19 1 -0.000004658 -0.000006177 0.000005470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081836 RMS 0.000020617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080041 RMS 0.000013507 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.02D-07 DEPred=-3.49D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00248 0.01180 0.01214 0.01297 0.01765 Eigenvalues --- 0.01903 0.02048 0.02919 0.02962 0.02966 Eigenvalues --- 0.03769 0.04963 0.05279 0.05394 0.06934 Eigenvalues --- 0.08025 0.08233 0.10627 0.11453 0.12243 Eigenvalues --- 0.13605 0.15974 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17756 0.20630 0.21719 Eigenvalues --- 0.25012 0.25049 0.28146 0.28697 0.29754 Eigenvalues --- 0.31307 0.32193 0.32782 0.33176 0.33601 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37619 0.51876 0.58389 0.59029 Eigenvalues --- 0.94185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.45119653D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55366 -0.57446 -0.16778 0.23496 -0.04638 Iteration 1 RMS(Cart)= 0.00081624 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00003 0.00003 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R5 3.55117 -0.00002 -0.00012 -0.00003 -0.00015 3.55103 R6 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R7 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86194 R8 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R9 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R10 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R11 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R12 3.21638 0.00004 0.00026 0.00003 0.00029 3.21667 R13 2.75107 0.00008 0.00009 0.00004 0.00013 2.75120 R14 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R15 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R16 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R17 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.04474 0.00000 0.00001 0.00000 0.00001 2.04476 R20 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 A1 2.02644 -0.00001 -0.00005 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00010 -0.00001 0.00009 2.18556 A4 1.98945 -0.00001 -0.00018 0.00005 -0.00013 1.98932 A5 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A6 1.92251 0.00001 0.00000 0.00004 0.00005 1.92256 A7 1.92081 0.00000 0.00011 0.00005 0.00015 1.92097 A8 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A9 1.81572 -0.00003 -0.00018 -0.00008 -0.00025 1.81547 A10 2.00233 -0.00001 -0.00022 0.00002 -0.00019 2.00214 A11 1.86389 0.00002 0.00007 0.00000 0.00006 1.86396 A12 1.89757 0.00002 0.00032 0.00011 0.00043 1.89800 A13 1.80322 0.00000 0.00019 -0.00006 0.00013 1.80334 A14 1.99543 0.00000 -0.00003 0.00001 -0.00002 1.99541 A15 1.89183 -0.00003 -0.00035 -0.00011 -0.00046 1.89137 A16 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A17 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A18 2.07742 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A19 2.03465 -0.00001 -0.00018 -0.00003 -0.00021 2.03444 A20 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A21 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A22 1.94213 0.00002 0.00002 0.00007 0.00009 1.94223 A23 1.96106 0.00000 0.00000 0.00000 0.00001 1.96107 A24 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A25 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A26 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A27 2.13990 -0.00001 0.00002 -0.00007 -0.00005 2.13985 A28 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A29 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A30 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A31 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A32 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A33 2.15655 0.00000 -0.00002 0.00000 -0.00002 2.15653 A34 1.97301 0.00000 0.00001 0.00001 0.00002 1.97303 D1 3.12389 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D2 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D3 0.88542 -0.00001 0.00013 -0.00012 0.00001 0.88543 D4 -0.01137 0.00000 -0.00007 -0.00005 -0.00012 -0.01149 D5 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D6 -2.24984 -0.00001 0.00006 -0.00004 0.00002 -2.24982 D7 0.03636 -0.00001 -0.00016 0.00010 -0.00006 0.03631 D8 -3.13256 0.00000 -0.00006 -0.00010 -0.00016 -3.13272 D9 -3.11203 -0.00001 -0.00008 0.00002 -0.00006 -3.11210 D10 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D11 0.93847 -0.00001 -0.00023 -0.00008 -0.00031 0.93816 D12 2.94241 0.00001 -0.00022 -0.00001 -0.00023 2.94217 D13 3.08463 0.00000 -0.00023 0.00001 -0.00023 3.08441 D14 -1.19461 0.00001 -0.00022 0.00007 -0.00015 -1.19477 D15 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D16 0.92337 0.00000 -0.00026 -0.00003 -0.00028 0.92308 D17 -0.87225 0.00001 -0.00044 -0.00007 -0.00051 -0.87276 D18 2.28045 0.00000 -0.00014 -0.00034 -0.00048 2.27997 D19 -3.11997 0.00001 -0.00021 -0.00012 -0.00033 -3.12031 D20 0.03273 0.00000 0.00009 -0.00039 -0.00031 0.03243 D21 1.08008 0.00002 -0.00023 -0.00010 -0.00033 1.07975 D22 -2.05040 0.00002 0.00007 -0.00037 -0.00031 -2.05070 D23 3.09573 0.00000 0.00029 -0.00010 0.00019 3.09592 D24 -0.02057 0.00000 0.00021 0.00009 0.00029 -0.02028 D25 1.10922 0.00000 0.00013 -0.00003 0.00010 1.10932 D26 -2.00708 -0.00001 0.00005 0.00015 0.00020 -2.00688 D27 -0.92868 0.00001 0.00035 0.00004 0.00038 -0.92830 D28 2.23820 0.00001 0.00026 0.00022 0.00048 2.23869 D29 -1.04240 0.00000 -0.00017 -0.00010 -0.00027 -1.04267 D30 3.12266 0.00000 -0.00004 -0.00009 -0.00014 3.12253 D31 0.99930 0.00002 0.00006 -0.00003 0.00004 0.99934 D32 0.88094 -0.00001 -0.00066 -0.00021 -0.00087 0.88007 D33 -2.26309 -0.00001 -0.00134 -0.00007 -0.00142 -2.26450 D34 -3.13965 -0.00001 -0.00071 -0.00007 -0.00078 -3.14043 D35 -0.00049 0.00000 -0.00139 0.00007 -0.00132 -0.00182 D36 -1.13900 -0.00003 -0.00072 -0.00021 -0.00093 -1.13993 D37 2.00016 -0.00002 -0.00140 -0.00007 -0.00148 1.99869 D38 0.06167 0.00000 0.00025 0.00011 0.00036 0.06203 D39 -1.88259 0.00002 0.00034 0.00017 0.00051 -1.88208 D40 -0.00333 0.00000 0.00069 0.00022 0.00091 -0.00242 D41 3.12683 0.00001 0.00038 0.00050 0.00088 3.12771 D42 3.14080 0.00000 0.00140 0.00008 0.00148 -3.14091 D43 -0.01223 0.00000 0.00109 0.00036 0.00145 -0.01078 D44 -3.13691 0.00000 0.00046 -0.00007 0.00039 -3.13652 D45 -0.00885 0.00000 0.00060 0.00008 0.00068 -0.00817 D46 0.00192 0.00000 -0.00032 0.00009 -0.00023 0.00169 D47 3.12998 0.00001 -0.00018 0.00024 0.00006 3.13004 D48 -0.00284 0.00001 -0.00015 0.00034 0.00019 -0.00265 D49 3.11972 0.00001 0.00018 0.00001 0.00018 3.11991 D50 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D51 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00910 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002846 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-7.740011D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896953 1.377092 0.001170 2 6 0 1.201266 2.798841 -0.337525 3 6 0 0.094626 1.385113 -2.272503 4 6 0 0.310893 0.652052 -0.965035 5 1 0 1.152579 1.011868 0.988216 6 1 0 0.015614 -0.383526 -0.890176 7 1 0 -0.347674 0.769582 -3.081237 8 1 0 1.666257 3.367199 0.487502 9 8 0 1.402717 1.718316 -2.785413 10 8 0 2.493844 4.048583 -2.343587 11 16 0 2.379051 2.703442 -1.798627 12 6 0 -0.655936 2.683898 -1.988523 13 6 0 -0.026364 3.473693 -0.900776 14 6 0 -0.464563 4.655134 -0.458941 15 1 0 0.017182 5.214696 0.329081 16 1 0 -1.329869 5.158952 -0.865488 17 6 0 -1.748714 3.032772 -2.668140 18 1 0 -2.294544 3.949544 -2.488122 19 1 0 -2.174110 2.436060 -3.462899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492880 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407330 1.514472 0.000000 5 H 1.083048 2.225585 3.448314 2.157103 0.000000 6 H 2.161257 3.440735 2.246143 1.079452 2.601571 7 H 3.379261 3.747675 1.108404 2.219422 4.343951 8 H 2.188349 1.104499 3.743837 3.364357 2.462146 9 O 2.852591 2.683333 1.444023 2.375453 3.847325 10 O 3.896769 2.693863 3.585438 4.266392 4.703353 11 S 2.682366 1.879122 2.679766 3.029910 3.483123 12 C 2.842197 2.487610 1.526705 2.471980 3.863597 13 C 2.462063 1.509885 2.501687 2.842451 3.319454 14 C 3.579243 2.497108 3.780838 4.108787 4.240612 15 H 3.950788 2.771781 4.630329 4.751708 4.403106 16 H 4.473510 3.500787 4.272088 4.797307 5.176589 17 C 4.106829 3.766811 2.503839 3.579158 5.086304 18 H 4.795804 4.262613 3.511542 4.470072 5.709424 19 H 4.748959 4.614405 2.769241 3.949335 5.736515 6 7 8 9 10 6 H 0.000000 7 H 2.502476 0.000000 8 H 4.323258 4.851745 0.000000 9 O 3.151780 2.012828 3.674267 0.000000 10 O 5.281819 4.401159 3.027251 2.610730 0.000000 11 S 3.992554 3.580493 2.484962 1.702188 1.455872 12 C 3.326626 2.225681 3.462684 2.409447 3.451021 13 C 3.857462 3.488534 2.191717 2.945417 2.960347 14 C 5.079826 4.689095 2.663630 4.186181 3.559771 15 H 5.729458 5.614484 2.481490 4.883078 3.825811 16 H 5.703508 5.014062 3.744027 4.794905 4.247173 17 C 4.236166 2.693621 4.661753 3.416587 4.374529 18 H 5.163890 3.775480 4.988127 4.328568 4.791593 19 H 4.400439 2.501736 5.587585 3.710504 5.063880 11 12 13 14 15 11 S 0.000000 12 C 3.040984 0.000000 13 C 2.680568 1.484362 0.000000 14 C 3.700000 2.502402 1.335305 0.000000 15 H 4.051168 3.497044 2.132027 1.079892 0.000000 16 H 4.544928 2.800230 2.130838 1.080679 1.801291 17 C 4.231188 1.333325 2.506885 3.026823 4.106399 18 H 4.885761 2.129905 2.809047 2.822103 3.857632 19 H 4.855159 2.130742 3.500567 4.107384 5.186684 16 17 18 19 16 H 0.000000 17 C 2.818798 0.000000 18 H 2.241920 1.082038 0.000000 19 H 3.856608 1.081050 1.804253 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 0.349379 -0.986066 1.704306 2 6 0 0.458301 0.401422 1.164211 3 6 0 -0.459732 -1.404286 -0.528140 4 6 0 -0.139636 -1.910896 0.862726 5 1 0 0.657311 -1.171682 2.725931 6 1 0 -0.292908 -2.955436 1.087800 7 1 0 -0.820078 -2.180514 -1.232540 8 1 0 0.847554 1.136654 1.890733 9 8 0 0.788897 -0.976906 -1.114207 10 8 0 1.560100 1.515791 -1.026934 11 16 0 1.629883 0.257534 -0.297907 12 6 0 -1.376089 -0.189010 -0.408878 13 6 0 -0.851949 0.822216 0.542978 14 6 0 -1.442131 1.985817 0.827157 15 1 0 -1.035306 2.709419 1.517854 16 1 0 -2.369501 2.308688 0.375930 17 6 0 -2.509647 -0.086650 -1.103374 18 1 0 -3.172478 0.766181 -1.039029 19 1 0 -2.855687 -0.840214 -1.796964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572646 1.1201255 0.9691550 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 352.8268515088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\yts_exo_product_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000128 -0.000383 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588809593E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 0.000003585 0.000007055 0.000001569 2 6 -0.000001985 -0.000008777 0.000016182 3 6 -0.000015989 -0.000004003 0.000017503 4 6 0.000001717 0.000006596 -0.000008417 5 1 -0.000000849 -0.000000545 -0.000000511 6 1 0.000000971 -0.000003487 0.000001080 7 1 -0.000000885 -0.000001498 -0.000002718 8 1 -0.000002448 -0.000000536 0.000000838 9 8 0.000019501 0.000001496 0.000000068 10 8 0.000002835 0.000025920 -0.000001975 11 16 0.000001681 -0.000027950 -0.000014477 12 6 -0.000002703 0.000003618 0.000000967 13 6 -0.000008734 0.000005551 -0.000013960 14 6 0.000003737 -0.000002332 -0.000000771 15 1 -0.000001481 -0.000001270 0.000001375 16 1 -0.000000717 -0.000000646 0.000000212 17 6 -0.000002461 -0.000000359 0.000005118 18 1 0.000003343 0.000001218 -0.000002070 19 1 0.000000881 -0.000000050 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027950 RMS 0.000007943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024912 RMS 0.000004020 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.06D-07 DEPred=-7.74D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00241 0.01194 0.01230 0.01323 0.01763 Eigenvalues --- 0.01898 0.02056 0.02899 0.02956 0.02991 Eigenvalues --- 0.03871 0.04962 0.05282 0.05321 0.07012 Eigenvalues --- 0.07146 0.08245 0.09999 0.11240 0.11822 Eigenvalues --- 0.13323 0.15989 0.15997 0.16000 0.16000 Eigenvalues --- 0.16006 0.16015 0.17894 0.20682 0.22388 Eigenvalues --- 0.24959 0.25055 0.28111 0.28702 0.29806 Eigenvalues --- 0.31377 0.31921 0.32793 0.33194 0.33879 Eigenvalues --- 0.35618 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36061 0.37659 0.51684 0.58411 0.59163 Eigenvalues --- 0.91384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.22949863D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10100 -0.09489 -0.03426 0.03230 -0.00415 Iteration 1 RMS(Cart)= 0.00008748 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R5 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R6 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R7 2.86194 -0.00001 -0.00002 -0.00001 -0.00003 2.86191 R8 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R9 2.72881 0.00002 0.00002 0.00004 0.00006 2.72886 R10 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R11 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R12 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R13 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R14 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R15 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R16 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18556 0.00000 0.00001 -0.00001 0.00000 2.18556 A4 1.98932 0.00000 -0.00002 0.00000 -0.00001 1.98931 A5 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A6 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A7 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A8 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A9 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A10 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A11 1.86396 0.00000 0.00001 -0.00003 -0.00002 1.86394 A12 1.89800 0.00000 0.00003 0.00002 0.00006 1.89806 A13 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A14 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A15 1.89137 0.00000 -0.00004 0.00000 -0.00004 1.89134 A16 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A17 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A18 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A19 2.03444 0.00000 -0.00002 0.00000 -0.00001 2.03443 A20 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A21 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A22 1.94223 0.00001 0.00003 0.00004 0.00008 1.94230 A23 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A24 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A25 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A26 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A27 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A28 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 D1 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D2 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D3 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D4 -0.01149 0.00000 -0.00003 -0.00001 -0.00003 -0.01152 D5 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D6 -2.24982 0.00000 -0.00003 0.00000 -0.00003 -2.24985 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D9 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D10 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D11 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D12 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D13 3.08441 0.00000 -0.00001 0.00001 0.00000 3.08440 D14 -1.19477 0.00000 0.00002 0.00004 0.00006 -1.19471 D15 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D16 0.92308 0.00000 -0.00001 0.00004 0.00003 0.92312 D17 -0.87276 0.00000 0.00003 -0.00002 0.00001 -0.87275 D18 2.27997 0.00000 0.00005 -0.00012 -0.00006 2.27991 D19 -3.12031 0.00000 0.00003 -0.00002 0.00002 -3.12029 D20 0.03243 0.00000 0.00006 -0.00012 -0.00006 0.03237 D21 1.07975 0.00000 0.00004 -0.00002 0.00001 1.07976 D22 -2.05070 0.00000 0.00006 -0.00012 -0.00006 -2.05076 D23 3.09592 0.00000 0.00002 0.00000 0.00002 3.09595 D24 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D25 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D26 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D27 -0.92830 0.00000 0.00004 0.00003 0.00006 -0.92823 D28 2.23869 0.00000 0.00005 0.00003 0.00008 2.23876 D29 -1.04267 0.00000 -0.00001 -0.00001 -0.00002 -1.04269 D30 3.12253 0.00000 0.00000 -0.00001 0.00000 3.12252 D31 0.99934 0.00000 0.00002 0.00000 0.00002 0.99936 D32 0.88007 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D33 -2.26450 0.00000 -0.00006 -0.00009 -0.00015 -2.26465 D34 -3.14043 0.00000 -0.00002 -0.00001 -0.00003 -3.14046 D35 -0.00182 0.00000 -0.00005 -0.00006 -0.00011 -0.00193 D36 -1.13993 0.00000 -0.00004 -0.00002 -0.00006 -1.13998 D37 1.99869 0.00000 -0.00007 -0.00007 -0.00014 1.99855 D38 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D39 -1.88208 0.00001 0.00003 0.00004 0.00008 -1.88200 D40 -0.00242 0.00000 -0.00001 0.00003 0.00003 -0.00239 D41 3.12771 0.00000 -0.00003 0.00013 0.00010 3.12782 D42 -3.14091 0.00000 0.00003 0.00009 0.00012 -3.14079 D43 -0.01078 0.00000 0.00000 0.00019 0.00019 -0.01058 D44 -3.13652 0.00000 0.00005 0.00012 0.00017 -3.13635 D45 -0.00817 0.00000 0.00002 0.00004 0.00006 -0.00811 D46 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D47 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D48 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D49 3.11991 0.00000 -0.00002 0.00010 0.00008 3.11999 D50 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D51 -0.00910 0.00000 0.00001 -0.00001 0.00000 -0.00911 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000342 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-4.309453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8791 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.444 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,11) 1.7022 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4844 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6725 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9799 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.8221 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.1547 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.0632 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.0138 -DE/DX = 0.0 ! ! A9 A(11,2,13) 104.0188 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7141 -DE/DX = 0.0 ! ! A11 A(4,3,9) 106.7968 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.7473 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.3239 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3285 -DE/DX = 0.0 ! ! A15 A(9,3,12) 108.3677 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9744 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9837 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0238 -DE/DX = 0.0 ! ! A19 A(3,9,11) 116.565 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.9287 -DE/DX = 0.0 ! ! A21 A(2,11,10) 107.0714 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.2815 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3607 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.0535 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.5855 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3585 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.6045 -DE/DX = 0.0 ! ! A28 A(12,13,14) 125.0336 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.6087 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4198 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9636 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.3897 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.5601 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0464 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9784 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -60.6176 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.7314 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6583 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 119.7457 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -128.9053 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0803 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4918 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.31 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 53.7527 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) 168.574 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 176.7235 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) -68.4552 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -61.9326 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) 52.8887 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -50.0055 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 130.6328 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -178.7804 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 1.858 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 61.8649 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -117.4967 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3833 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1619 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 63.5595 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -114.9858 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -53.1875 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 128.2673 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -59.7406 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 178.9075 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 57.2578 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 50.4241 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -129.7465 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -179.9336 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) -0.1042 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -65.313 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 114.5164 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) 3.554 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) -107.835 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -0.1384 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 179.2048 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) -179.9606 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -0.6174 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) -179.7092 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.4679 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 0.0968 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.3381 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -0.1519 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 178.7575 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) -179.4309 -DE/DX = 0.0 ! ! D51 D(12,13,14,16) -0.5215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896953 1.377092 0.001170 2 6 0 1.201266 2.798841 -0.337525 3 6 0 0.094626 1.385113 -2.272503 4 6 0 0.310893 0.652052 -0.965035 5 1 0 1.152579 1.011868 0.988216 6 1 0 0.015614 -0.383526 -0.890176 7 1 0 -0.347674 0.769582 -3.081237 8 1 0 1.666257 3.367199 0.487502 9 8 0 1.402717 1.718316 -2.785413 10 8 0 2.493844 4.048583 -2.343587 11 16 0 2.379051 2.703442 -1.798627 12 6 0 -0.655936 2.683898 -1.988523 13 6 0 -0.026364 3.473693 -0.900776 14 6 0 -0.464563 4.655134 -0.458941 15 1 0 0.017182 5.214696 0.329081 16 1 0 -1.329869 5.158952 -0.865488 17 6 0 -1.748714 3.032772 -2.668140 18 1 0 -2.294544 3.949544 -2.488122 19 1 0 -2.174110 2.436060 -3.462899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492880 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407330 1.514472 0.000000 5 H 1.083048 2.225585 3.448314 2.157103 0.000000 6 H 2.161257 3.440735 2.246143 1.079452 2.601571 7 H 3.379261 3.747675 1.108404 2.219422 4.343951 8 H 2.188349 1.104499 3.743837 3.364357 2.462146 9 O 2.852591 2.683333 1.444023 2.375453 3.847325 10 O 3.896769 2.693863 3.585438 4.266392 4.703353 11 S 2.682366 1.879122 2.679766 3.029910 3.483123 12 C 2.842197 2.487610 1.526705 2.471980 3.863597 13 C 2.462063 1.509885 2.501687 2.842451 3.319454 14 C 3.579243 2.497108 3.780838 4.108787 4.240612 15 H 3.950788 2.771781 4.630329 4.751708 4.403106 16 H 4.473510 3.500787 4.272088 4.797307 5.176589 17 C 4.106829 3.766811 2.503839 3.579158 5.086304 18 H 4.795804 4.262613 3.511542 4.470072 5.709424 19 H 4.748959 4.614405 2.769241 3.949335 5.736515 6 7 8 9 10 6 H 0.000000 7 H 2.502476 0.000000 8 H 4.323258 4.851745 0.000000 9 O 3.151780 2.012828 3.674267 0.000000 10 O 5.281819 4.401159 3.027251 2.610730 0.000000 11 S 3.992554 3.580493 2.484962 1.702188 1.455872 12 C 3.326626 2.225681 3.462684 2.409447 3.451021 13 C 3.857462 3.488534 2.191717 2.945417 2.960347 14 C 5.079826 4.689095 2.663630 4.186181 3.559771 15 H 5.729458 5.614484 2.481490 4.883078 3.825811 16 H 5.703508 5.014062 3.744027 4.794905 4.247173 17 C 4.236166 2.693621 4.661753 3.416587 4.374529 18 H 5.163890 3.775480 4.988127 4.328568 4.791593 19 H 4.400439 2.501736 5.587585 3.710504 5.063880 11 12 13 14 15 11 S 0.000000 12 C 3.040984 0.000000 13 C 2.680568 1.484362 0.000000 14 C 3.700000 2.502402 1.335305 0.000000 15 H 4.051168 3.497044 2.132027 1.079892 0.000000 16 H 4.544928 2.800230 2.130838 1.080679 1.801291 17 C 4.231188 1.333325 2.506885 3.026823 4.106399 18 H 4.885761 2.129905 2.809047 2.822103 3.857632 19 H 4.855159 2.130742 3.500567 4.107384 5.186684 16 17 18 19 16 H 0.000000 17 C 2.818798 0.000000 18 H 2.241920 1.082038 0.000000 19 H 3.856608 1.081050 1.804253 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 0.349379 -0.986066 1.704306 2 6 0 0.458301 0.401422 1.164211 3 6 0 -0.459732 -1.404286 -0.528140 4 6 0 -0.139636 -1.910896 0.862726 5 1 0 0.657311 -1.171682 2.725931 6 1 0 -0.292908 -2.955436 1.087800 7 1 0 -0.820078 -2.180514 -1.232540 8 1 0 0.847554 1.136654 1.890733 9 8 0 0.788897 -0.976906 -1.114207 10 8 0 1.560100 1.515791 -1.026934 11 16 0 1.629883 0.257534 -0.297907 12 6 0 -1.376089 -0.189010 -0.408878 13 6 0 -0.851949 0.822216 0.542978 14 6 0 -1.442131 1.985817 0.827157 15 1 0 -1.035306 2.709419 1.517854 16 1 0 -2.369501 2.308688 0.375930 17 6 0 -2.509647 -0.086650 -1.103374 18 1 0 -3.172478 0.766181 -1.039029 19 1 0 -2.855687 -0.840214 -1.796964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572646 1.1201255 0.9691550 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850329 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835806 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047122 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311787 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.156562 4 C -0.250173 5 H 0.149671 6 H 0.164194 7 H 0.148924 8 H 0.178923 9 O -0.572395 10 O -0.652713 11 S 1.177460 12 C -0.047122 13 C 0.087706 14 C -0.360113 15 H 0.160813 16 H 0.162771 17 C -0.311787 18 H 0.160702 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.305486 4 C -0.085978 9 O -0.572395 10 O -0.652713 11 S 1.177460 12 C -0.047122 13 C 0.087706 14 C -0.036530 17 C 0.005832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7564 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268515088D+02 E-N=-6.337255382868D+02 KE=-3.453672956306D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C8H8O2S1|YTS15|20-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.8969528208,1.3770924869,0.0011702434|C,1.2012655 288,2.7988410763,-0.3375246574|C,0.0946260457,1.3851132759,-2.27250345 4|C,0.3108926296,0.6520519387,-0.9650349855|H,1.1525792321,1.011868337 4,0.9882157327|H,0.0156144478,-0.3835263753,-0.8901757747|H,-0.3476737 957,0.7695819776,-3.0812374496|H,1.6662574896,3.3671988908,0.487502014 7|O,1.4027174154,1.7183158186,-2.7854130026|O,2.4938439885,4.048582559 8,-2.3435870284|S,2.3790505952,2.7034415355,-1.7986274652|C,-0.6559356 594,2.683897825,-1.9885233887|C,-0.0263643576,3.4736925889,-0.90077588 32|C,-0.4645632736,4.6551337024,-0.4589405886|H,0.0171824097,5.2146962 04,0.3290809468|H,-1.3298694005,5.158951765,-0.86548793|C,-1.748713755 4,3.0327723168,-2.6681396835|H,-2.2945443779,3.9495435269,-2.488122006 2|H,-2.174110163,2.4360596889,-3.4628986401||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0323589|RMSD=6.572e-009|RMSF=7.943e-006|Dipole=-0.4072 24,-0.73558,1.2789429|PG=C01 [X(C8H8O2S1)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:00:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\yts_exo_product_optmin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8969528208,1.3770924869,0.0011702434 C,0,1.2012655288,2.7988410763,-0.3375246574 C,0,0.0946260457,1.3851132759,-2.272503454 C,0,0.3108926296,0.6520519387,-0.9650349855 H,0,1.1525792321,1.0118683374,0.9882157327 H,0,0.0156144478,-0.3835263753,-0.8901757747 H,0,-0.3476737957,0.7695819776,-3.0812374496 H,0,1.6662574896,3.3671988908,0.4875020147 O,0,1.4027174154,1.7183158186,-2.7854130026 O,0,2.4938439885,4.0485825598,-2.3435870284 S,0,2.3790505952,2.7034415355,-1.7986274652 C,0,-0.6559356594,2.683897825,-1.9885233887 C,0,-0.0263643576,3.4736925889,-0.9007758832 C,0,-0.4645632736,4.6551337024,-0.4589405886 H,0,0.0171824097,5.214696204,0.3290809468 H,0,-1.3298694005,5.158951765,-0.86548793 C,0,-1.7487137554,3.0327723168,-2.6681396835 H,0,-2.2945443779,3.9495435269,-2.4881220062 H,0,-2.174110163,2.4360596889,-3.4628986401 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8791 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5099 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.444 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5267 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.7022 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4559 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4844 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3333 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3353 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.082 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6725 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9799 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 104.8221 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 110.1547 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 110.0632 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.0138 calculate D2E/DX2 analytically ! ! A9 A(11,2,13) 104.0188 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7141 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 106.7968 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.7473 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.3239 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.3285 calculate D2E/DX2 analytically ! ! A15 A(9,3,12) 108.3677 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9744 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9837 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0238 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 116.565 calculate D2E/DX2 analytically ! ! A20 A(2,11,9) 96.9287 calculate D2E/DX2 analytically ! ! A21 A(2,11,10) 107.0714 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 111.2815 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 112.3607 calculate D2E/DX2 analytically ! ! A24 A(3,12,17) 122.0535 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 125.5855 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.3585 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 122.6045 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 125.0336 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 123.6087 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 123.4198 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9636 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 123.3897 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 123.5601 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0464 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 178.9784 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -60.6176 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 50.7314 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6583 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 119.7457 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -128.9053 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.0803 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.4918 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.31 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) 53.7527 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,10) 168.574 calculate D2E/DX2 analytically ! ! D13 D(8,2,11,9) 176.7235 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,10) -68.4552 calculate D2E/DX2 analytically ! ! D15 D(13,2,11,9) -61.9326 calculate D2E/DX2 analytically ! ! D16 D(13,2,11,10) 52.8887 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) -50.0055 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 130.6328 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) -178.7804 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,14) 1.858 calculate D2E/DX2 analytically ! ! D21 D(11,2,13,12) 61.8649 calculate D2E/DX2 analytically ! ! D22 D(11,2,13,14) -117.4967 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.3833 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.1619 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 63.5595 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) -114.9858 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) -53.1875 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) 128.2673 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) -59.7406 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 178.9075 calculate D2E/DX2 analytically ! ! D31 D(12,3,9,11) 57.2578 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 50.4241 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,17) -129.7465 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -179.9336 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,17) -0.1042 calculate D2E/DX2 analytically ! ! D36 D(9,3,12,13) -65.313 calculate D2E/DX2 analytically ! ! D37 D(9,3,12,17) 114.5164 calculate D2E/DX2 analytically ! ! D38 D(3,9,11,2) 3.554 calculate D2E/DX2 analytically ! ! D39 D(3,9,11,10) -107.835 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) -0.1384 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,14) 179.2048 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,2) -179.9606 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -0.6174 calculate D2E/DX2 analytically ! ! D44 D(3,12,17,18) -179.7092 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,19) -0.4679 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 0.0968 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 179.3381 calculate D2E/DX2 analytically ! ! D48 D(2,13,14,15) -0.1519 calculate D2E/DX2 analytically ! ! D49 D(2,13,14,16) 178.7575 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,15) -179.4309 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,16) -0.5215 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896953 1.377092 0.001170 2 6 0 1.201266 2.798841 -0.337525 3 6 0 0.094626 1.385113 -2.272503 4 6 0 0.310893 0.652052 -0.965035 5 1 0 1.152579 1.011868 0.988216 6 1 0 0.015614 -0.383526 -0.890176 7 1 0 -0.347674 0.769582 -3.081237 8 1 0 1.666257 3.367199 0.487502 9 8 0 1.402717 1.718316 -2.785413 10 8 0 2.493844 4.048583 -2.343587 11 16 0 2.379051 2.703442 -1.798627 12 6 0 -0.655936 2.683898 -1.988523 13 6 0 -0.026364 3.473693 -0.900776 14 6 0 -0.464563 4.655134 -0.458941 15 1 0 0.017182 5.214696 0.329081 16 1 0 -1.329869 5.158952 -0.865488 17 6 0 -1.748714 3.032772 -2.668140 18 1 0 -2.294544 3.949544 -2.488122 19 1 0 -2.174110 2.436060 -3.462899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492880 0.000000 3 C 2.411096 2.639587 0.000000 4 C 1.342648 2.407330 1.514472 0.000000 5 H 1.083048 2.225585 3.448314 2.157103 0.000000 6 H 2.161257 3.440735 2.246143 1.079452 2.601571 7 H 3.379261 3.747675 1.108404 2.219422 4.343951 8 H 2.188349 1.104499 3.743837 3.364357 2.462146 9 O 2.852591 2.683333 1.444023 2.375453 3.847325 10 O 3.896769 2.693863 3.585438 4.266392 4.703353 11 S 2.682366 1.879122 2.679766 3.029910 3.483123 12 C 2.842197 2.487610 1.526705 2.471980 3.863597 13 C 2.462063 1.509885 2.501687 2.842451 3.319454 14 C 3.579243 2.497108 3.780838 4.108787 4.240612 15 H 3.950788 2.771781 4.630329 4.751708 4.403106 16 H 4.473510 3.500787 4.272088 4.797307 5.176589 17 C 4.106829 3.766811 2.503839 3.579158 5.086304 18 H 4.795804 4.262613 3.511542 4.470072 5.709424 19 H 4.748959 4.614405 2.769241 3.949335 5.736515 6 7 8 9 10 6 H 0.000000 7 H 2.502476 0.000000 8 H 4.323258 4.851745 0.000000 9 O 3.151780 2.012828 3.674267 0.000000 10 O 5.281819 4.401159 3.027251 2.610730 0.000000 11 S 3.992554 3.580493 2.484962 1.702188 1.455872 12 C 3.326626 2.225681 3.462684 2.409447 3.451021 13 C 3.857462 3.488534 2.191717 2.945417 2.960347 14 C 5.079826 4.689095 2.663630 4.186181 3.559771 15 H 5.729458 5.614484 2.481490 4.883078 3.825811 16 H 5.703508 5.014062 3.744027 4.794905 4.247173 17 C 4.236166 2.693621 4.661753 3.416587 4.374529 18 H 5.163890 3.775480 4.988127 4.328568 4.791593 19 H 4.400439 2.501736 5.587585 3.710504 5.063880 11 12 13 14 15 11 S 0.000000 12 C 3.040984 0.000000 13 C 2.680568 1.484362 0.000000 14 C 3.700000 2.502402 1.335305 0.000000 15 H 4.051168 3.497044 2.132027 1.079892 0.000000 16 H 4.544928 2.800230 2.130838 1.080679 1.801291 17 C 4.231188 1.333325 2.506885 3.026823 4.106399 18 H 4.885761 2.129905 2.809047 2.822103 3.857632 19 H 4.855159 2.130742 3.500567 4.107384 5.186684 16 17 18 19 16 H 0.000000 17 C 2.818798 0.000000 18 H 2.241920 1.082038 0.000000 19 H 3.856608 1.081050 1.804253 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 0.349379 -0.986066 1.704306 2 6 0 0.458301 0.401422 1.164211 3 6 0 -0.459732 -1.404286 -0.528140 4 6 0 -0.139636 -1.910896 0.862726 5 1 0 0.657311 -1.171682 2.725931 6 1 0 -0.292908 -2.955436 1.087800 7 1 0 -0.820078 -2.180514 -1.232540 8 1 0 0.847554 1.136654 1.890733 9 8 0 0.788897 -0.976906 -1.114207 10 8 0 1.560100 1.515791 -1.026934 11 16 0 1.629883 0.257534 -0.297907 12 6 0 -1.376089 -0.189010 -0.408878 13 6 0 -0.851949 0.822216 0.542978 14 6 0 -1.442131 1.985817 0.827157 15 1 0 -1.035306 2.709419 1.517854 16 1 0 -2.369501 2.308688 0.375930 17 6 0 -2.509647 -0.086650 -1.103374 18 1 0 -3.172478 0.766181 -1.039029 19 1 0 -2.855687 -0.840214 -1.796964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572646 1.1201255 0.9691550 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 352.8268515088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Extra\yts_exo_product_optmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588809613E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850329 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835806 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821077 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652713 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047122 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360113 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311787 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.156562 4 C -0.250173 5 H 0.149671 6 H 0.164194 7 H 0.148924 8 H 0.178923 9 O -0.572395 10 O -0.652713 11 S 1.177460 12 C -0.047122 13 C 0.087706 14 C -0.360113 15 H 0.160813 16 H 0.162771 17 C -0.311787 18 H 0.160702 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.305486 4 C -0.085978 9 O -0.572395 10 O -0.652713 11 S 1.177460 12 C -0.047122 13 C 0.087706 14 C -0.036530 17 C 0.005832 APT charges: 1 1 C -0.051667 2 C -0.547231 3 C 0.368577 4 C -0.365460 5 H 0.173206 6 H 0.202666 7 H 0.104675 8 H 0.170822 9 O -0.772969 10 O -0.714674 11 S 1.409616 12 C -0.046812 13 C 0.177798 14 C -0.468796 15 H 0.205941 16 H 0.175469 17 C -0.393367 18 H 0.170109 19 H 0.202104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121539 2 C -0.376409 3 C 0.473252 4 C -0.162794 9 O -0.772969 10 O -0.714674 11 S 1.409616 12 C -0.046812 13 C 0.177798 14 C -0.087386 17 C -0.021154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7564 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268515088D+02 E-N=-6.337255383310D+02 KE=-3.453672956524D+01 Exact polarizability: 89.173 7.484 110.076 9.825 12.791 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.871 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 --- -1.5252 -0.7687 -0.0985 0.1442 0.2544 0.7075 Low frequencies --- 55.6701 111.0943 177.5275 Diagonal vibrational polarizability: 31.2514551 11.5906727 24.4037515 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 -- 55.6701 111.0943 177.5275 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 2 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 3 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 4 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 5 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 6 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 7 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 8 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 9 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 10 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 11 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 12 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 13 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 14 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 15 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 16 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 17 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 18 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 19 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 4 5 6 A A A Frequencies -- 226.3986 293.3061 302.7518 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5742 5.3065 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 2 6 0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 -0.02 -0.04 0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 4 6 -0.22 0.06 0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 5 1 -0.21 0.15 0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 6 1 -0.46 0.13 0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 7 1 0.01 -0.07 0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 8 1 0.17 0.03 -0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 9 8 0.07 -0.15 0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 10 8 0.01 0.27 0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 11 16 0.04 -0.02 -0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 12 6 0.04 0.00 -0.08 -0.10 -0.08 0.04 0.03 0.03 0.01 13 6 0.09 0.00 -0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 14 6 0.01 -0.08 0.09 0.18 -0.01 0.07 0.13 0.08 0.15 15 1 0.02 -0.13 0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 16 1 -0.06 -0.11 0.21 0.20 0.16 0.16 0.14 0.24 0.26 17 6 -0.04 -0.09 0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 18 1 -0.05 -0.10 0.03 -0.04 -0.14 -0.26 -0.10 -0.35 -0.25 19 1 -0.10 -0.15 0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 7 8 9 A A A Frequencies -- 345.4410 363.7085 392.4424 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0479 2.5073 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 -0.06 0.02 -0.06 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 5 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 6 1 0.13 0.01 -0.07 -0.51 0.18 0.21 0.30 -0.02 0.03 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 8 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 -0.13 0.10 -0.09 9 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 10 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 11 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 12 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 13 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 14 6 0.05 0.08 0.09 0.02 -0.19 -0.07 0.14 -0.05 0.08 15 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 16 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 17 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 18 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 0.27 0.14 19 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 10 11 12 A A A Frequencies -- 445.4353 470.6334 512.2422 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1988 7.9504 10.0213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 5 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 6 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 7 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 10 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 11 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 12 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 13 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 14 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 15 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 16 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 17 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 18 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 19 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 13 14 15 A A A Frequencies -- 562.0279 614.5653 618.2673 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2735 5.1194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 3 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 4 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 5 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 6 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 7 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 8 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 9 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 10 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 12 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 13 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 14 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 15 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 16 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 17 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 18 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 19 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 17 18 A A A Frequencies -- 630.4335 698.0363 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8105 47.3918 3.1266 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 5 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 6 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 7 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 10 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 11 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 12 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 13 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 14 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 15 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 16 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 17 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 18 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 19 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 19 20 21 A A A Frequencies -- 821.3055 837.5967 864.4513 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0379 3.1144 15.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 6 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 7 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 12 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 13 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 14 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 15 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 16 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 17 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 18 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 19 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 22 23 24 A A A Frequencies -- 932.0452 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8301 3.1970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 -0.08 -0.05 -0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 -0.02 -0.15 -0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 4 6 0.05 0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 5 1 0.18 0.05 -0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 6 1 -0.13 0.10 0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 7 1 0.11 -0.15 -0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 -0.12 0.01 -0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 8 0.02 0.03 0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 13 6 0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 14 6 0.03 0.00 0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 15 1 -0.11 0.10 -0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 16 1 0.01 -0.18 -0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 17 6 -0.03 0.12 0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 18 1 -0.41 -0.20 -0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 19 1 0.47 -0.26 0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1029.6130 1035.9554 1042.0022 Red. masses -- 1.3837 3.1411 1.4158 Frc consts -- 0.8642 1.9861 0.9057 IR Inten -- 15.1413 66.3499 132.8162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 -0.01 0.01 3 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 4 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 5 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 6 1 -0.01 0.01 0.04 0.08 -0.11 -0.44 -0.01 0.01 0.12 7 1 -0.03 0.01 0.00 0.45 -0.13 0.01 -0.10 0.11 -0.11 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.06 0.03 -0.06 9 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 10 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 11 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 12 6 -0.01 -0.01 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 13 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 14 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 15 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 -0.08 -0.11 0.15 16 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 -0.10 -0.07 0.16 17 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 18 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 -0.28 -0.27 0.52 19 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 -0.37 -0.26 0.45 28 29 30 A A A Frequencies -- 1060.8680 1074.0072 1091.9268 Red. masses -- 2.0656 2.3436 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5100 138.7877 118.8271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 -0.03 0.04 -0.03 2 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 0.06 -0.06 -0.04 3 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 0.03 0.02 -0.02 4 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 0.01 0.04 0.01 5 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 0.11 0.17 -0.04 6 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 0.11 0.06 0.20 7 1 0.02 -0.44 0.60 0.10 -0.26 0.33 0.11 -0.02 -0.03 8 1 -0.05 -0.35 0.27 0.24 0.34 -0.42 -0.45 -0.43 0.64 9 8 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 10 8 0.00 -0.10 0.05 -0.01 0.17 -0.10 0.00 0.15 -0.09 11 16 0.00 0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.09 0.04 12 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 13 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.03 14 6 0.00 0.01 -0.01 0.03 0.01 0.02 -0.01 0.01 -0.03 15 1 -0.02 -0.03 0.04 -0.10 0.09 0.00 -0.01 -0.08 0.08 16 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 -0.05 0.06 0.09 17 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 18 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 0.02 0.01 0.03 19 1 0.01 -0.08 0.10 0.10 -0.08 0.08 -0.05 0.01 0.01 31 32 33 A A A Frequencies -- 1118.4908 1145.9321 1195.4813 Red. masses -- 1.7408 1.1683 1.4604 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3568 3.5692 6.1209 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 6 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 10 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 11 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 13 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 14 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 15 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 16 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 18 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 19 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 34 35 36 A A A Frequencies -- 1198.6423 1225.2967 1258.0409 Red. masses -- 1.5002 2.2694 1.8268 Frc consts -- 1.2699 2.0074 1.7034 IR Inten -- 20.4576 13.9258 41.9390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 6 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 10 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 13 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 14 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 15 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 16 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 17 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 18 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 19 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1311.3345 1312.7009 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4335 0.2460 18.1643 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 -0.03 0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 -0.09 0.04 -0.08 0.03 -0.03 0.02 3 6 -0.03 0.01 -0.09 -0.02 0.08 0.03 -0.02 0.02 -0.01 4 6 0.05 -0.04 0.18 0.00 0.01 -0.02 0.00 -0.01 0.01 5 1 -0.18 -0.60 -0.12 -0.05 -0.11 0.00 0.01 0.03 0.00 6 1 -0.22 -0.13 -0.59 0.05 0.05 0.20 -0.01 0.00 0.00 7 1 -0.04 -0.01 -0.02 -0.14 0.15 -0.02 0.06 -0.04 0.02 8 1 -0.09 0.03 -0.06 -0.16 0.07 -0.04 -0.05 0.07 -0.04 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 -0.20 -0.08 0.04 -0.02 0.01 13 6 0.03 0.00 0.02 0.18 0.03 0.14 -0.04 0.03 -0.01 14 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.05 0.01 15 1 -0.08 0.06 -0.03 -0.14 0.11 -0.03 0.39 -0.27 0.10 16 1 0.00 0.15 0.10 0.03 0.42 0.26 -0.05 -0.43 -0.28 17 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 0.00 0.03 18 1 -0.01 -0.02 -0.03 -0.37 -0.26 -0.41 -0.28 -0.23 -0.33 19 1 -0.04 0.02 -0.01 -0.24 0.17 -0.06 -0.38 0.29 -0.08 40 41 42 A A A Frequencies -- 1350.8158 1736.9559 1790.8912 Red. masses -- 1.4492 8.5747 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2142 6.4266 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 0.02 0.04 0.01 0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 7 1 0.13 -0.10 0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 0.14 -0.11 0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 13 6 -0.07 -0.06 -0.08 0.00 0.01 0.01 -0.29 0.54 0.12 14 6 0.05 -0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 15 1 -0.44 0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 16 1 0.05 0.32 0.22 0.00 0.01 0.00 0.23 -0.07 0.12 17 6 0.06 -0.02 0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 18 1 -0.21 -0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 0.01 19 1 -0.42 0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 43 44 45 A A A Frequencies -- 1803.4503 2705.5051 2720.2202 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 6 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 15 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 16 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 17 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 19 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 2723.7117 2729.3837 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8729 75.9150 100.4168 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 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 -0.01 -0.03 0.00 5 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 7 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 15 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 16 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 17 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 19 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0169 2781.0483 2789.7323 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4939 169.4842 124.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 0.02 -0.01 0.05 6 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 7 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 15 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 16 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 17 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 18 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 -0.19 0.24 0.02 19 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.690071611.195581862.18017 X 0.99514 -0.07499 0.06379 Y 0.07167 0.99603 0.05282 Z -0.06749 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12013 0.96915 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.51 1499.21 1526.35 1545.25 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143949D-45 -45.841791 -105.554625 Total V=0 0.104883D+17 16.020705 36.889037 Vib (Bot) 0.235173D-59 -59.628612 -137.299953 Vib (Bot) 1 0.371120D+01 0.569515 1.311357 Vib (Bot) 2 0.184315D+01 0.265562 0.611478 Vib (Bot) 3 0.113234D+01 0.053976 0.124284 Vib (Bot) 4 0.871324D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298691 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950855 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026644 Vib (Bot) 12 0.317348D+00 -0.498464 -1.147756 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287383 Vib (Bot) 14 0.239322D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236966D+00 -0.625315 -1.439840 Vib (V=0) 0.171350D+03 2.233885 5.143709 Vib (V=0) 1 0.424474D+01 0.627851 1.445679 Vib (V=0) 2 0.240977D+01 0.381975 0.879531 Vib (V=0) 3 0.173782D+01 0.240004 0.552629 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047303 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003584 0.000007056 0.000001570 2 6 -0.000001985 -0.000008779 0.000016185 3 6 -0.000015989 -0.000004003 0.000017503 4 6 0.000001717 0.000006596 -0.000008418 5 1 -0.000000849 -0.000000545 -0.000000511 6 1 0.000000970 -0.000003487 0.000001080 7 1 -0.000000885 -0.000001498 -0.000002718 8 1 -0.000002448 -0.000000536 0.000000838 9 8 0.000019502 0.000001496 0.000000069 10 8 0.000002836 0.000025917 -0.000001975 11 16 0.000001681 -0.000027944 -0.000014481 12 6 -0.000002701 0.000003619 0.000000965 13 6 -0.000008736 0.000005550 -0.000013958 14 6 0.000003738 -0.000002332 -0.000000771 15 1 -0.000001482 -0.000001270 0.000001376 16 1 -0.000000716 -0.000000646 0.000000212 17 6 -0.000002462 -0.000000360 0.000005119 18 1 0.000003343 0.000001218 -0.000002069 19 1 0.000000882 -0.000000049 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027944 RMS 0.000007943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024909 RMS 0.000004020 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05753 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28593 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 66.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015723 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R5 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R6 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R7 2.86194 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R8 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R9 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R10 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R11 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R12 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R13 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R14 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R15 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R16 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18556 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.98932 0.00000 0.00000 0.00002 0.00002 1.98935 A5 1.82949 0.00000 0.00000 0.00001 0.00001 1.82951 A6 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A7 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A8 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A9 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A10 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A11 1.86396 0.00000 0.00000 -0.00006 -0.00006 1.86389 A12 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A13 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A14 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A15 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A16 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A17 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A18 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A19 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A20 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A21 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A22 1.94223 0.00001 0.00000 0.00020 0.00020 1.94242 A23 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A24 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A25 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A26 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A27 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A28 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A29 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A30 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 D1 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D2 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D3 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D4 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D5 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D6 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D7 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D8 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D9 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D12 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D13 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D14 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D15 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D16 0.92308 0.00000 0.00000 0.00008 0.00008 0.92316 D17 -0.87276 0.00000 0.00000 -0.00006 -0.00006 -0.87282 D18 2.27997 0.00000 0.00000 -0.00016 -0.00016 2.27981 D19 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D20 0.03243 0.00000 0.00000 -0.00020 -0.00020 0.03223 D21 1.07975 0.00000 0.00000 -0.00007 -0.00007 1.07968 D22 -2.05070 0.00000 0.00000 -0.00017 -0.00017 -2.05088 D23 3.09592 0.00000 0.00000 -0.00003 -0.00003 3.09590 D24 -0.02028 0.00000 0.00000 0.00003 0.00003 -0.02025 D25 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D26 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D27 -0.92830 0.00000 0.00000 0.00008 0.00008 -0.92822 D28 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D29 -1.04267 0.00000 0.00000 -0.00013 -0.00013 -1.04280 D30 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D31 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D32 0.88007 0.00000 0.00000 -0.00017 -0.00017 0.87990 D33 -2.26450 0.00000 0.00000 -0.00022 -0.00022 -2.26472 D34 -3.14043 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D35 -0.00182 0.00000 0.00000 -0.00011 -0.00011 -0.00193 D36 -1.13993 0.00000 0.00000 -0.00011 -0.00011 -1.14004 D37 1.99869 0.00000 0.00000 -0.00017 -0.00017 1.99852 D38 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D39 -1.88208 0.00001 0.00000 0.00024 0.00024 -1.88183 D40 -0.00242 0.00000 0.00000 0.00015 0.00015 -0.00227 D41 3.12771 0.00000 0.00000 0.00026 0.00026 3.12797 D42 -3.14091 0.00000 0.00000 0.00021 0.00021 -3.14070 D43 -0.01078 0.00000 0.00000 0.00032 0.00032 -0.01046 D44 -3.13652 0.00000 0.00000 0.00017 0.00017 -3.13635 D45 -0.00817 0.00000 0.00000 0.00009 0.00009 -0.00808 D46 0.00169 0.00000 0.00000 0.00011 0.00011 0.00180 D47 3.13004 0.00000 0.00000 0.00003 0.00003 3.13007 D48 -0.00265 0.00000 0.00000 0.00001 0.00001 -0.00265 D49 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D50 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D51 -0.00910 0.00000 0.00000 -0.00007 -0.00007 -0.00917 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-7.777715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8791 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.444 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,11) 1.7022 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4844 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6725 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9799 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.8221 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.1547 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.0632 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.0138 -DE/DX = 0.0 ! ! A9 A(11,2,13) 104.0188 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7141 -DE/DX = 0.0 ! ! A11 A(4,3,9) 106.7968 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.7473 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.3239 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3285 -DE/DX = 0.0 ! ! A15 A(9,3,12) 108.3677 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9744 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9837 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0238 -DE/DX = 0.0 ! ! A19 A(3,9,11) 116.565 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.9287 -DE/DX = 0.0 ! ! A21 A(2,11,10) 107.0714 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.2815 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3607 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.0535 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.5855 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3585 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.6045 -DE/DX = 0.0 ! ! A28 A(12,13,14) 125.0336 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.6087 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4198 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9636 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.3897 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.5601 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0464 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9784 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -60.6176 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.7314 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6583 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 119.7457 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -128.9053 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0803 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4918 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.31 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 53.7527 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) 168.574 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 176.7235 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) -68.4552 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -61.9326 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) 52.8887 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -50.0055 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 130.6328 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -178.7804 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 1.858 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 61.8649 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -117.4967 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3833 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1619 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 63.5595 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -114.9858 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -53.1875 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 128.2673 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -59.7406 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 178.9075 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 57.2578 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 50.4241 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -129.7465 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -179.9336 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) -0.1042 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -65.313 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 114.5164 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) 3.554 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) -107.835 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -0.1384 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 179.2048 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) -179.9606 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -0.6174 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) -179.7092 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.4679 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 0.0968 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.3381 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -0.1519 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 178.7575 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) -179.4309 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 19:00:48 2017.