Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6704. 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 05-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\E XTRA\EXO PRODUCT MIN.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 S 1.60178 0.08381 -0.22344 O 1.71428 1.43573 -0.75268 O 0.62965 -0.89653 -1.21877 C -0.46003 -1.98069 0.59367 C -0.67736 -1.24095 -0.70969 C -1.43513 0.05198 -0.41871 C -0.80194 0.84514 0.66439 C 0.41965 0.16625 1.23572 C 0.11925 -1.25796 1.56568 H -2.96212 -0.20434 -1.8826 H -0.75007 -3.01824 0.66188 H -1.11469 -1.85376 -1.52318 C -2.53516 0.39424 -1.09012 C -1.22501 2.03911 1.08752 H 0.87927 0.7315 2.06583 H 0.3736 -1.62771 2.55147 H -0.73802 2.60341 1.86906 H -2.08156 2.54924 0.67031 H -3.08634 1.30677 -0.90468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4562 estimate D2E/DX2 ! ! R2 R(1,3) 1.702 estimate D2E/DX2 ! ! R3 R(1,8) 1.8797 estimate D2E/DX2 ! ! R4 R(3,5) 1.4443 estimate D2E/DX2 ! ! R5 R(4,5) 1.5143 estimate D2E/DX2 ! ! R6 R(4,9) 1.3426 estimate D2E/DX2 ! ! R7 R(4,11) 1.0795 estimate D2E/DX2 ! ! R8 R(5,6) 1.5266 estimate D2E/DX2 ! ! R9 R(5,12) 1.1084 estimate D2E/DX2 ! ! R10 R(6,7) 1.4843 estimate D2E/DX2 ! ! R11 R(6,13) 1.3334 estimate D2E/DX2 ! ! R12 R(7,8) 1.5098 estimate D2E/DX2 ! ! R13 R(7,14) 1.3355 estimate D2E/DX2 ! ! R14 R(8,9) 1.4925 estimate D2E/DX2 ! ! R15 R(8,15) 1.1045 estimate D2E/DX2 ! ! R16 R(9,16) 1.0831 estimate D2E/DX2 ! ! R17 R(10,13) 1.081 estimate D2E/DX2 ! ! R18 R(13,19) 1.0821 estimate D2E/DX2 ! ! R19 R(14,17) 1.08 estimate D2E/DX2 ! ! R20 R(14,18) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.4898 estimate D2E/DX2 ! ! A2 A(2,1,8) 106.8581 estimate D2E/DX2 ! ! A3 A(3,1,8) 96.8935 estimate D2E/DX2 ! ! A4 A(1,3,5) 116.6215 estimate D2E/DX2 ! ! A5 A(5,4,9) 114.965 estimate D2E/DX2 ! ! A6 A(5,4,11) 119.0345 estimate D2E/DX2 ! ! A7 A(9,4,11) 125.9837 estimate D2E/DX2 ! ! A8 A(3,5,4) 106.8571 estimate D2E/DX2 ! ! A9 A(3,5,6) 108.3245 estimate D2E/DX2 ! ! A10 A(3,5,12) 103.3083 estimate D2E/DX2 ! ! A11 A(4,5,6) 108.7177 estimate D2E/DX2 ! ! A12 A(4,5,12) 114.7234 estimate D2E/DX2 ! ! A13 A(6,5,12) 114.3487 estimate D2E/DX2 ! ! A14 A(5,6,7) 112.3277 estimate D2E/DX2 ! ! A15 A(5,6,13) 122.0673 estimate D2E/DX2 ! ! A16 A(7,6,13) 125.6045 estimate D2E/DX2 ! ! A17 A(6,7,8) 112.3957 estimate D2E/DX2 ! ! A18 A(6,7,14) 125.0147 estimate D2E/DX2 ! ! A19 A(8,7,14) 122.5754 estimate D2E/DX2 ! ! A20 A(1,8,7) 103.58 estimate D2E/DX2 ! ! A21 A(1,8,9) 104.8535 estimate D2E/DX2 ! ! A22 A(1,8,15) 110.1314 estimate D2E/DX2 ! ! A23 A(7,8,9) 110.4803 estimate D2E/DX2 ! ! A24 A(7,8,15) 113.0156 estimate D2E/DX2 ! ! A25 A(9,8,15) 113.9523 estimate D2E/DX2 ! ! A26 A(4,9,8) 116.1328 estimate D2E/DX2 ! ! A27 A(4,9,16) 125.2013 estimate D2E/DX2 ! ! A28 A(8,9,16) 118.6653 estimate D2E/DX2 ! ! A29 A(6,13,10) 123.5608 estimate D2E/DX2 ! ! A30 A(6,13,19) 123.3936 estimate D2E/DX2 ! ! A31 A(10,13,19) 113.0422 estimate D2E/DX2 ! ! A32 A(7,14,17) 123.6109 estimate D2E/DX2 ! ! A33 A(7,14,18) 123.419 estimate D2E/DX2 ! ! A34 A(17,14,18) 112.9617 estimate D2E/DX2 ! ! D1 D(2,1,3,5) -107.8702 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 3.3244 estimate D2E/DX2 ! ! D3 D(2,1,8,7) 52.9445 estimate D2E/DX2 ! ! D4 D(2,1,8,9) 168.8224 estimate D2E/DX2 ! ! D5 D(2,1,8,15) -68.1831 estimate D2E/DX2 ! ! D6 D(3,1,8,7) -62.0295 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 53.8484 estimate D2E/DX2 ! ! D8 D(3,1,8,15) 176.8429 estimate D2E/DX2 ! ! D9 D(1,3,5,4) -59.5277 estimate D2E/DX2 ! ! D10 D(1,3,5,6) 57.4459 estimate D2E/DX2 ! ! D11 D(1,3,5,12) 179.0897 estimate D2E/DX2 ! ! D12 D(9,4,5,3) 63.5819 estimate D2E/DX2 ! ! D13 D(9,4,5,6) -53.1314 estimate D2E/DX2 ! ! D14 D(9,4,5,12) 177.4301 estimate D2E/DX2 ! ! D15 D(11,4,5,3) -115.0182 estimate D2E/DX2 ! ! D16 D(11,4,5,6) 128.2685 estimate D2E/DX2 ! ! D17 D(11,4,5,12) -1.17 estimate D2E/DX2 ! ! D18 D(5,4,9,8) 1.9086 estimate D2E/DX2 ! ! D19 D(5,4,9,16) -178.3747 estimate D2E/DX2 ! ! D20 D(11,4,9,8) -179.604 estimate D2E/DX2 ! ! D21 D(11,4,9,16) 0.1127 estimate D2E/DX2 ! ! D22 D(3,5,6,7) -64.6688 estimate D2E/DX2 ! ! D23 D(3,5,6,13) 115.0748 estimate D2E/DX2 ! ! D24 D(4,5,6,7) 51.1007 estimate D2E/DX2 ! ! D25 D(4,5,6,13) -129.1557 estimate D2E/DX2 ! ! D26 D(12,5,6,7) -179.2535 estimate D2E/DX2 ! ! D27 D(12,5,6,13) 0.49 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -1.2656 estimate D2E/DX2 ! ! D29 D(5,6,7,14) 177.3902 estimate D2E/DX2 ! ! D30 D(13,6,7,8) 179.0017 estimate D2E/DX2 ! ! D31 D(13,6,7,14) -2.3425 estimate D2E/DX2 ! ! D32 D(5,6,13,10) -0.4523 estimate D2E/DX2 ! ! D33 D(5,6,13,19) -179.7305 estimate D2E/DX2 ! ! D34 D(7,6,13,10) 179.256 estimate D2E/DX2 ! ! D35 D(7,6,13,19) -0.0222 estimate D2E/DX2 ! ! D36 D(6,7,8,1) 62.7817 estimate D2E/DX2 ! ! D37 D(6,7,8,9) -49.0409 estimate D2E/DX2 ! ! D38 D(6,7,8,15) -178.0546 estimate D2E/DX2 ! ! D39 D(14,7,8,1) -115.9119 estimate D2E/DX2 ! ! D40 D(14,7,8,9) 132.2655 estimate D2E/DX2 ! ! D41 D(14,7,8,15) 3.2518 estimate D2E/DX2 ! ! D42 D(6,7,14,17) -179.0979 estimate D2E/DX2 ! ! D43 D(6,7,14,18) -0.2198 estimate D2E/DX2 ! ! D44 D(8,7,14,17) -0.5727 estimate D2E/DX2 ! ! D45 D(8,7,14,18) 178.3054 estimate D2E/DX2 ! ! D46 D(1,8,9,4) -60.5118 estimate D2E/DX2 ! ! D47 D(1,8,9,16) 119.752 estimate D2E/DX2 ! ! D48 D(7,8,9,4) 50.4879 estimate D2E/DX2 ! ! D49 D(7,8,9,16) -129.2483 estimate D2E/DX2 ! ! D50 D(15,8,9,4) 178.9947 estimate D2E/DX2 ! ! D51 D(15,8,9,16) -0.7415 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 16 0 1.601776 0.083811 -0.223438 2 8 0 1.714275 1.435725 -0.752682 3 8 0 0.629651 -0.896528 -1.218774 4 6 0 -0.460034 -1.980688 0.593674 5 6 0 -0.677364 -1.240954 -0.709687 6 6 0 -1.435133 0.051975 -0.418714 7 6 0 -0.801942 0.845135 0.664391 8 6 0 0.419651 0.166245 1.235718 9 6 0 0.119249 -1.257964 1.565677 10 1 0 -2.962117 -0.204338 -1.882595 11 1 0 -0.750069 -3.018237 0.661880 12 1 0 -1.114685 -1.853762 -1.523184 13 6 0 -2.535156 0.394244 -1.090122 14 6 0 -1.225012 2.039112 1.087520 15 1 0 0.879269 0.731501 2.065834 16 1 0 0.373604 -1.627706 2.551468 17 1 0 -0.738023 2.603405 1.869057 18 1 0 -2.081563 2.549238 0.670310 19 1 0 -3.086337 1.306774 -0.904675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456168 0.000000 3 O 1.701995 2.614011 0.000000 4 C 3.029998 4.267572 2.376507 0.000000 5 C 2.680657 3.589763 1.444329 1.514328 0.000000 6 C 3.043347 3.456164 2.408960 2.471329 1.526612 7 C 2.673147 2.947582 2.937543 2.847311 2.501075 8 C 1.879721 2.690979 2.682931 2.407361 2.639745 9 C 2.683129 3.895492 2.853824 1.342642 2.410843 10 H 4.864664 5.082829 3.717604 3.943063 2.769545 11 H 3.992200 5.283158 3.153115 1.079481 2.246156 12 H 3.580878 4.406519 2.012876 2.219407 1.108405 13 C 4.238126 4.388190 3.420328 3.575137 2.503996 14 C 3.678661 3.519919 4.168543 4.121634 3.780040 15 H 2.486420 3.022780 3.674430 3.364068 3.743955 16 H 3.483935 4.701002 3.849014 2.156967 3.448078 17 H 4.025115 3.775018 4.863616 4.766318 4.629546 18 H 4.521515 4.203951 4.774162 4.812012 4.271033 19 H 4.892660 4.804748 4.331485 4.466534 3.511707 6 7 8 9 10 6 C 0.000000 7 C 1.484301 0.000000 8 C 2.488057 1.509833 0.000000 9 C 2.840748 2.466563 1.492476 0.000000 10 H 2.130804 3.500698 4.614928 4.742945 0.000000 11 H 3.326139 3.863721 3.440706 2.161278 4.391530 12 H 2.225842 3.488171 3.747820 3.379146 2.502555 13 C 1.333412 2.507120 3.767280 4.102307 1.081022 14 C 2.502320 1.335518 2.496900 3.592545 4.107577 15 H 3.462830 2.191672 1.104471 2.187638 5.587677 16 H 3.861973 3.325344 2.225214 1.083139 5.728344 17 H 3.497092 2.132327 2.771475 3.967005 5.186994 18 H 2.800030 2.131064 3.500630 4.487766 3.856797 19 H 2.130059 2.809544 4.263102 4.791273 1.804222 11 12 13 14 15 11 H 0.000000 12 H 2.502689 0.000000 13 C 4.230966 2.694218 0.000000 14 C 5.097403 4.688541 3.027242 0.000000 15 H 4.322773 4.851854 4.661770 2.663633 0.000000 16 H 2.601300 4.343834 5.080388 4.259609 2.461178 17 H 5.749807 5.613868 4.106923 1.079993 2.481608 18 H 5.724485 5.013250 2.819373 1.080728 3.744086 19 H 5.159260 3.776103 1.082082 2.823064 4.988075 16 17 18 19 16 H 0.000000 17 H 4.427607 0.000000 18 H 5.197448 1.801396 0.000000 19 H 5.703270 3.858681 2.243628 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 16 0 1.629444 0.236601 -0.305432 2 8 0 1.572730 1.508438 -1.012284 3 8 0 0.763120 -0.974242 -1.130132 4 6 0 -0.160343 -1.921084 0.844327 5 6 0 -0.485365 -1.394215 -0.537685 6 6 0 -1.385360 -0.169292 -0.395845 7 6 0 -0.831993 0.830347 0.551603 8 6 0 0.470616 0.379508 1.167676 9 6 0 0.345936 -1.011968 1.692783 10 1 0 -2.895902 -0.794540 -1.762465 11 1 0 -0.324759 -2.966228 1.058623 12 1 0 -0.860989 -2.157449 -1.248277 13 6 0 -2.529241 -0.049337 -1.070481 14 6 0 -1.385772 2.014126 0.826568 15 1 0 0.874268 1.100746 1.900299 16 1 0 0.658716 -1.213400 2.710026 17 1 0 -0.955650 2.730986 1.510301 18 1 0 -2.303434 2.361562 0.373624 19 1 0 -3.181021 0.810627 -0.989572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576175 1.1251710 0.9672358 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 352.8827197593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323430289357E-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 -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 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 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.822885 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.652838 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250490 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843553 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045776 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.914704 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.413738 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095522 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843089 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835789 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851042 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.313001 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357942 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821063 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850358 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839248 Mulliken charges: 1 1 S 1.177115 2 O -0.652838 3 O -0.572437 4 C -0.250490 5 C 0.156447 6 C -0.045776 7 C 0.085296 8 C -0.413738 9 C -0.095522 10 H 0.156911 11 H 0.164211 12 H 0.148958 13 C -0.313001 14 C -0.357942 15 H 0.178937 16 H 0.149642 17 H 0.160806 18 H 0.162671 19 H 0.160752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177115 2 O -0.652838 3 O -0.572437 4 C -0.086279 5 C 0.305405 6 C -0.045776 7 C 0.085296 8 C -0.234801 9 C 0.054120 13 C 0.004662 14 C -0.034466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7525 Y= -1.5059 Z= 3.4680 Tot= 3.8550 N-N= 3.528827197593D+02 E-N=-6.338401880487D+02 KE=-3.453725330977D+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 16 0.000145809 0.000099401 0.000005128 2 8 0.000087542 -0.000265975 -0.000147030 3 8 0.000066179 -0.000058625 0.000045603 4 6 -0.000051927 0.000073347 -0.000034612 5 6 0.000049331 0.000051034 -0.000033089 6 6 -0.000092492 0.000109631 -0.000091156 7 6 -0.000095608 0.000227759 0.000067148 8 6 0.000001195 0.000053829 -0.000030938 9 6 -0.000049465 0.000064490 -0.000013290 10 1 0.000001725 -0.000000234 0.000011057 11 1 -0.000006544 0.000019143 -0.000004789 12 1 0.000009694 0.000010318 -0.000000143 13 6 0.000051805 -0.000032024 0.000111112 14 6 -0.000103123 -0.000251959 0.000108218 15 1 0.000000445 0.000004355 -0.000004272 16 1 -0.000012147 0.000014277 -0.000013160 17 1 -0.000026093 -0.000043758 -0.000007578 18 1 -0.000000121 -0.000034260 0.000021576 19 1 0.000023794 -0.000040750 0.000010213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265975 RMS 0.000080717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339529 RMS 0.000100944 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 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32770 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.70797179D-05 EMin= 8.59055530D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00603725 RMS(Int)= 0.00001378 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R2 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21597 R3 3.55216 0.00027 0.00000 0.00135 0.00135 3.55351 R4 2.72939 0.00002 0.00000 -0.00013 -0.00012 2.72926 R5 2.86166 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R6 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R7 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R8 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R9 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R10 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R11 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R12 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R13 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R14 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R15 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R16 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R17 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04484 -0.00004 0.00000 -0.00013 -0.00013 2.04471 R19 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R20 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 A1 1.94586 -0.00015 0.00000 -0.00082 -0.00083 1.94504 A2 1.86503 0.00034 0.00000 0.00240 0.00240 1.86742 A3 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A4 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 A5 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A6 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A7 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A8 1.86501 -0.00012 0.00000 -0.00037 -0.00037 1.86464 A9 1.89062 0.00027 0.00000 0.00154 0.00153 1.89215 A10 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A11 1.89748 -0.00014 0.00000 -0.00075 -0.00075 1.89673 A12 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A13 1.99576 0.00000 0.00000 -0.00008 -0.00008 1.99569 A14 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A15 2.13048 0.00001 0.00000 0.00004 0.00003 2.13051 A16 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A17 1.96167 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A18 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A19 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A20 1.80781 0.00030 0.00000 0.00347 0.00346 1.81128 A21 1.83004 -0.00013 0.00000 -0.00086 -0.00086 1.82918 A22 1.92216 0.00002 0.00000 0.00031 0.00031 1.92246 A23 1.92824 -0.00017 0.00000 -0.00227 -0.00227 1.92597 A24 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A25 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A26 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A27 2.18517 -0.00001 0.00000 0.00011 0.00012 2.18529 A28 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A29 2.15654 0.00001 0.00000 0.00003 0.00003 2.15658 A30 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A31 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A32 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A33 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A34 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 D1 -1.88269 -0.00029 0.00000 -0.00181 -0.00181 -1.88450 D2 0.05802 0.00001 0.00000 0.00061 0.00061 0.05864 D3 0.92406 0.00005 0.00000 0.00136 0.00136 0.92542 D4 2.94651 -0.00007 0.00000 -0.00007 -0.00007 2.94644 D5 -1.19002 -0.00010 0.00000 -0.00073 -0.00073 -1.19075 D6 -1.08262 0.00014 0.00000 0.00160 0.00160 -1.08102 D7 0.93983 0.00003 0.00000 0.00017 0.00017 0.94000 D8 3.08649 0.00000 0.00000 -0.00049 -0.00049 3.08600 D9 -1.03895 -0.00006 0.00000 -0.00073 -0.00073 -1.03969 D10 1.00262 -0.00014 0.00000 -0.00102 -0.00102 1.00159 D11 3.12571 -0.00002 0.00000 -0.00046 -0.00046 3.12524 D12 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10957 D13 -0.92732 -0.00011 0.00000 -0.00136 -0.00136 -0.92868 D14 3.09674 -0.00001 0.00000 -0.00059 -0.00059 3.09615 D15 -2.00745 0.00009 0.00000 0.00044 0.00043 -2.00701 D16 2.23871 -0.00010 0.00000 -0.00079 -0.00078 2.23792 D17 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D18 0.03331 0.00002 0.00000 0.00139 0.00139 0.03470 D19 -3.11323 0.00001 0.00000 0.00035 0.00035 -3.11287 D20 -3.13468 0.00001 0.00000 0.00077 0.00077 -3.13391 D21 0.00197 0.00000 0.00000 -0.00027 -0.00027 0.00170 D22 -1.12868 0.00011 0.00000 -0.00266 -0.00266 -1.13134 D23 2.00843 0.00015 0.00000 0.00313 0.00313 2.01156 D24 0.89188 0.00004 0.00000 -0.00267 -0.00267 0.88920 D25 -2.25419 0.00009 0.00000 0.00311 0.00311 -2.25108 D26 -3.12856 -0.00004 0.00000 -0.00341 -0.00341 -3.13197 D27 0.00855 0.00000 0.00000 0.00238 0.00238 0.01094 D28 -0.02209 0.00007 0.00000 0.00554 0.00554 -0.01655 D29 3.09604 0.00011 0.00000 0.01308 0.01308 3.10913 D30 3.12417 0.00003 0.00000 -0.00050 -0.00050 3.12367 D31 -0.04088 0.00007 0.00000 0.00705 0.00705 -0.03384 D32 -0.00789 -0.00002 0.00000 -0.00311 -0.00311 -0.01100 D33 -3.13689 -0.00004 0.00000 -0.00366 -0.00366 -3.14055 D34 3.12861 0.00003 0.00000 0.00348 0.00348 3.13209 D35 -0.00039 0.00001 0.00000 0.00292 0.00292 0.00253 D36 1.09575 -0.00021 0.00000 -0.00552 -0.00552 1.09023 D37 -0.85593 -0.00014 0.00000 -0.00533 -0.00533 -0.86126 D38 -3.10764 -0.00002 0.00000 -0.00302 -0.00302 -3.11066 D39 -2.02304 -0.00024 0.00000 -0.01285 -0.01285 -2.03590 D40 2.30847 -0.00017 0.00000 -0.01266 -0.01266 2.29581 D41 0.05676 -0.00006 0.00000 -0.01035 -0.01035 0.04641 D42 -3.12585 -0.00005 0.00000 -0.00498 -0.00498 -3.13083 D43 -0.00384 0.00001 0.00000 -0.00328 -0.00328 -0.00711 D44 -0.01000 0.00000 0.00000 0.00329 0.00329 -0.00670 D45 3.11202 0.00005 0.00000 0.00500 0.00500 3.11701 D46 -1.05613 -0.00008 0.00000 -0.00112 -0.00112 -1.05725 D47 2.09007 -0.00008 0.00000 -0.00015 -0.00015 2.08991 D48 0.88118 0.00012 0.00000 0.00147 0.00146 0.88264 D49 -2.25581 0.00013 0.00000 0.00243 0.00243 -2.25338 D50 3.12405 -0.00003 0.00000 -0.00078 -0.00078 3.12327 D51 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01275 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018395 0.001800 NO RMS Displacement 0.006037 0.001200 NO Predicted change in Energy=-8.549741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.605634 0.079299 -0.226299 2 8 0 1.723810 1.428079 -0.761972 3 8 0 0.631738 -0.901351 -1.219289 4 6 0 -0.462076 -1.977204 0.595062 5 6 0 -0.676668 -1.240273 -0.710270 6 6 0 -1.432264 0.054644 -0.422084 7 6 0 -0.800455 0.846873 0.662423 8 6 0 0.422365 0.168945 1.232426 9 6 0 0.119156 -1.253816 1.565467 10 1 0 -2.960879 -0.203217 -1.883823 11 1 0 -0.754903 -3.013784 0.665633 12 1 0 -1.115086 -1.854022 -1.522445 13 6 0 -2.533096 0.396057 -1.092334 14 6 0 -1.230398 2.035424 1.093216 15 1 0 0.882802 0.734957 2.061571 16 1 0 0.372313 -1.621814 2.552187 17 1 0 -0.746912 2.597202 1.878648 18 1 0 -2.090553 2.542688 0.680044 19 1 0 -3.084488 1.308302 -0.906502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456063 0.000000 3 O 1.701816 2.613045 0.000000 4 C 3.029729 4.267972 2.376080 0.000000 5 C 2.680373 3.589578 1.444263 1.514267 0.000000 6 C 3.044300 3.458707 2.410304 2.470679 1.526691 7 C 2.677361 2.956115 2.940801 2.845074 2.501158 8 C 1.880436 2.693845 2.683334 2.407161 2.639666 9 C 2.682767 3.896723 2.853391 1.342686 2.410912 10 H 4.866235 5.085862 3.719663 3.941563 2.769537 11 H 3.991846 5.283201 3.152471 1.079457 2.246011 12 H 3.580508 4.405660 2.012679 2.219331 1.108389 13 C 4.240216 4.392659 3.422800 3.573345 2.503972 14 C 3.689257 3.540895 4.176108 4.115781 3.780128 15 H 2.487312 3.026567 3.674858 3.363801 3.743872 16 H 3.483511 4.702344 3.848428 2.157045 3.448123 17 H 4.037959 3.800552 4.872142 4.759613 4.629649 18 H 4.533380 4.227426 4.783277 4.805057 4.271163 19 H 4.895954 4.811961 4.334829 4.463887 3.511601 6 7 8 9 10 6 C 0.000000 7 C 1.484239 0.000000 8 C 2.487994 1.509893 0.000000 9 C 2.840657 2.464563 1.492348 0.000000 10 H 2.130689 3.500499 4.614743 4.742149 0.000000 11 H 3.325236 3.860927 3.440491 2.161288 4.389230 12 H 2.225849 3.488191 3.747728 3.379172 2.502540 13 C 1.333277 2.506881 3.767072 4.101272 1.081010 14 C 2.502074 1.335322 2.496947 3.586560 4.107169 15 H 3.462788 2.191688 1.104469 2.187348 5.587503 16 H 3.861773 3.322801 2.225105 1.083109 5.727195 17 H 3.496810 2.132070 2.771506 3.959609 5.186539 18 H 2.799713 2.130833 3.500647 4.481096 3.856277 19 H 2.129828 2.809137 4.262765 4.789407 1.804196 11 12 13 14 15 11 H 0.000000 12 H 2.502492 0.000000 13 C 4.228408 2.694180 0.000000 14 C 5.089540 4.688579 3.026744 0.000000 15 H 4.322473 4.851756 4.661580 2.663558 0.000000 16 H 2.601400 4.343835 5.078950 4.251195 2.460827 17 H 5.740613 5.613946 4.106365 1.079934 2.481408 18 H 5.714765 5.013338 2.818722 1.080692 3.743975 19 H 5.155483 3.776007 1.082016 2.822274 4.987743 16 17 18 19 16 H 0.000000 17 H 4.416607 0.000000 18 H 5.187841 1.801387 0.000000 19 H 5.700665 3.857796 2.242486 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 16 0 1.632395 0.239048 -0.299488 2 8 0 1.579517 1.504435 -1.017900 3 8 0 0.773606 -0.979089 -1.120950 4 6 0 -0.160319 -1.913949 0.853784 5 6 0 -0.477935 -1.396837 -0.533559 6 6 0 -1.382013 -0.173448 -0.404141 7 6 0 -0.838785 0.831556 0.543402 8 6 0 0.463872 0.389805 1.166072 9 6 0 0.339768 -0.998530 1.699200 10 1 0 -2.884651 -0.812237 -1.773032 11 1 0 -0.324099 -2.957966 1.073854 12 1 0 -0.847787 -2.165456 -1.241344 13 6 0 -2.523831 -0.061994 -1.083449 14 6 0 -1.405073 2.008940 0.819389 15 1 0 0.861581 1.116475 1.896574 16 1 0 0.647132 -1.192755 2.719460 17 1 0 -0.984478 2.728097 1.506535 18 1 0 -2.325224 2.347855 0.365128 19 1 0 -3.179881 0.795198 -1.008756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590277 1.1216418 0.9667113 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 352.8242964260 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002504 0.002423 -0.001625 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323536252537E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 16 -0.000007753 0.000154457 0.000230858 2 8 -0.000045759 -0.000237305 -0.000011387 3 8 -0.000071627 -0.000002520 0.000020409 4 6 0.000032638 -0.000036716 0.000046938 5 6 0.000060810 0.000083074 -0.000117857 6 6 -0.000009422 -0.000115895 0.000073224 7 6 0.000048538 0.000002198 0.000072805 8 6 0.000141973 0.000210741 -0.000241076 9 6 -0.000095155 -0.000114172 0.000000326 10 1 0.000010691 0.000010731 -0.000026221 11 1 -0.000008880 0.000000422 0.000005819 12 1 -0.000004802 0.000010381 -0.000019919 13 6 -0.000035560 0.000003051 -0.000018173 14 6 -0.000118781 -0.000050352 0.000150743 15 1 0.000053667 0.000039555 -0.000083155 16 1 -0.000000944 -0.000010307 -0.000008023 17 1 0.000014454 0.000013788 -0.000029355 18 1 0.000017459 0.000018138 -0.000017345 19 1 0.000018452 0.000020732 -0.000028612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241076 RMS 0.000083726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219345 RMS 0.000049707 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= -1.06D-05 DEPred=-8.55D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3668D-02 Trust test= 1.24D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00631 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07037 Eigenvalues --- 0.07710 0.08236 0.10416 0.11294 0.12086 Eigenvalues --- 0.13434 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18321 0.20707 0.22690 Eigenvalues --- 0.24997 0.25029 0.28307 0.28584 0.29781 Eigenvalues --- 0.31331 0.32101 0.32773 0.33196 0.34131 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37469 0.51661 0.58390 0.59006 Eigenvalues --- 0.93066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.69054564D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31875 -0.31875 Iteration 1 RMS(Cart)= 0.00489368 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R2 3.21597 0.00003 -0.00011 -0.00009 -0.00020 3.21577 R3 3.55351 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R4 2.72926 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R5 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R6 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R7 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R8 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R9 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R10 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R11 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R12 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R13 2.52339 0.00005 -0.00012 0.00013 0.00001 2.52341 R14 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R15 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R16 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R17 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R20 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 A1 1.94504 -0.00010 -0.00026 -0.00115 -0.00142 1.94362 A2 1.86742 0.00006 0.00076 0.00036 0.00113 1.86855 A3 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A4 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A5 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A6 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A7 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A8 1.86464 -0.00005 -0.00012 -0.00035 -0.00047 1.86417 A9 1.89215 0.00006 0.00049 0.00008 0.00057 1.89272 A10 1.80290 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A11 1.89673 -0.00003 -0.00024 0.00006 -0.00018 1.89655 A12 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A13 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A14 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A15 2.13051 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A16 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A17 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A18 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A19 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A20 1.81128 0.00013 0.00110 0.00155 0.00265 1.81393 A21 1.82918 -0.00006 -0.00027 -0.00017 -0.00044 1.82874 A22 1.92246 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A23 1.92597 -0.00007 -0.00072 -0.00112 -0.00184 1.92413 A24 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A25 1.98859 0.00006 -0.00008 0.00074 0.00065 1.98924 A26 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A27 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A28 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A29 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A30 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A31 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A32 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A33 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A34 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 D1 -1.88450 -0.00007 -0.00058 0.00071 0.00013 -1.88437 D2 0.05864 -0.00002 0.00020 0.00089 0.00109 0.05972 D3 0.92542 -0.00002 0.00043 -0.00081 -0.00037 0.92505 D4 2.94644 -0.00007 -0.00002 -0.00148 -0.00150 2.94494 D5 -1.19075 -0.00005 -0.00023 -0.00122 -0.00145 -1.19220 D6 -1.08102 0.00006 0.00051 0.00025 0.00076 -1.08026 D7 0.94000 0.00002 0.00005 -0.00042 -0.00036 0.93964 D8 3.08600 0.00003 -0.00016 -0.00017 -0.00032 3.08568 D9 -1.03969 -0.00002 -0.00023 -0.00085 -0.00109 -1.04077 D10 1.00159 -0.00005 -0.00033 -0.00092 -0.00125 1.00034 D11 3.12524 -0.00002 -0.00015 -0.00100 -0.00115 3.12409 D12 1.10957 0.00001 -0.00004 -0.00030 -0.00035 1.10923 D13 -0.92868 -0.00003 -0.00043 -0.00024 -0.00067 -0.92935 D14 3.09615 -0.00001 -0.00019 -0.00050 -0.00069 3.09546 D15 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D16 2.23792 -0.00002 -0.00025 0.00000 -0.00025 2.23768 D17 -0.02043 0.00000 0.00000 -0.00026 -0.00026 -0.02070 D18 0.03470 0.00000 0.00044 0.00067 0.00111 0.03581 D19 -3.11287 0.00001 0.00011 0.00051 0.00063 -3.11225 D20 -3.13391 -0.00001 0.00024 0.00040 0.00065 -3.13326 D21 0.00170 0.00001 -0.00009 0.00025 0.00017 0.00186 D22 -1.13134 0.00006 -0.00085 -0.00182 -0.00267 -1.13401 D23 2.01156 0.00003 0.00100 -0.00418 -0.00318 2.00838 D24 0.88920 0.00003 -0.00085 -0.00216 -0.00301 0.88619 D25 -2.25108 -0.00001 0.00099 -0.00452 -0.00352 -2.25460 D26 -3.13197 0.00002 -0.00109 -0.00169 -0.00278 -3.13475 D27 0.01094 -0.00002 0.00076 -0.00405 -0.00329 0.00764 D28 -0.01655 0.00005 0.00176 0.00378 0.00554 -0.01101 D29 3.10913 0.00003 0.00417 0.00460 0.00877 3.11789 D30 3.12367 0.00008 -0.00016 0.00624 0.00608 3.12975 D31 -0.03384 0.00006 0.00225 0.00706 0.00930 -0.02453 D32 -0.01100 0.00000 -0.00099 0.00024 -0.00075 -0.01175 D33 -3.14055 0.00005 -0.00117 0.00287 0.00170 -3.13885 D34 3.13209 -0.00004 0.00111 -0.00244 -0.00134 3.13075 D35 0.00253 0.00001 0.00093 0.00019 0.00112 0.00366 D36 1.09023 -0.00009 -0.00176 -0.00308 -0.00485 1.08538 D37 -0.86126 -0.00005 -0.00170 -0.00321 -0.00490 -0.86616 D38 -3.11066 -0.00007 -0.00096 -0.00327 -0.00423 -3.11489 D39 -2.03590 -0.00007 -0.00410 -0.00388 -0.00798 -2.04388 D40 2.29581 -0.00003 -0.00404 -0.00400 -0.00804 2.28777 D41 0.04641 -0.00005 -0.00330 -0.00406 -0.00736 0.03904 D42 -3.13083 0.00004 -0.00159 0.00093 -0.00065 -3.13148 D43 -0.00711 -0.00001 -0.00104 -0.00167 -0.00271 -0.00983 D44 -0.00670 0.00002 0.00105 0.00183 0.00288 -0.00382 D45 3.11701 -0.00004 0.00159 -0.00077 0.00082 3.11784 D46 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05803 D47 2.08991 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D48 0.88264 0.00005 0.00047 0.00080 0.00126 0.88391 D49 -2.25338 0.00004 0.00077 0.00094 0.00171 -2.25166 D50 3.12327 0.00002 -0.00025 0.00045 0.00020 3.12347 D51 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015825 0.001800 NO RMS Displacement 0.004894 0.001200 NO Predicted change in Energy=-2.675184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.606175 0.077083 -0.229029 2 8 0 1.724643 1.423583 -0.769834 3 8 0 0.631166 -0.905050 -1.219280 4 6 0 -0.462945 -1.975806 0.597271 5 6 0 -0.677435 -1.240870 -0.709361 6 6 0 -1.431441 0.055346 -0.422788 7 6 0 -0.800596 0.846950 0.662903 8 6 0 0.424347 0.170745 1.230122 9 6 0 0.120369 -1.251532 1.565810 10 1 0 -2.956552 -0.199603 -1.888756 11 1 0 -0.757092 -3.011867 0.669929 12 1 0 -1.116958 -1.855291 -1.520456 13 6 0 -2.530088 0.398606 -1.095731 14 6 0 -1.235087 2.031884 1.099085 15 1 0 0.886704 0.738114 2.057213 16 1 0 0.374251 -1.618273 2.552794 17 1 0 -0.752522 2.592893 1.885593 18 1 0 -2.097344 2.537600 0.688419 19 1 0 -3.079554 1.312476 -0.912246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455873 0.000000 3 O 1.701712 2.611556 0.000000 4 C 3.029584 4.267360 2.375596 0.000000 5 C 2.680036 3.587889 1.444032 1.514406 0.000000 6 C 3.043867 3.457366 2.410624 2.470645 1.526704 7 C 2.679698 2.960080 2.943137 2.843636 2.501453 8 C 1.880056 2.694475 2.683221 2.407378 2.639730 9 C 2.682216 3.896815 2.852663 1.342719 2.411017 10 H 4.863098 5.079400 3.717200 3.943768 2.769401 11 H 3.991838 5.282532 3.151992 1.079455 2.246156 12 H 3.580126 4.403311 2.012363 2.219691 1.108409 13 C 4.238304 4.388568 3.421741 3.574517 2.503894 14 C 3.695660 3.552871 4.181303 4.112129 3.780525 15 H 2.486262 3.027243 3.674328 3.364275 3.743907 16 H 3.482874 4.702797 3.847497 2.157034 3.448207 17 H 4.045291 3.815092 4.877544 4.755696 4.630028 18 H 4.540033 4.239707 4.789146 4.801083 4.271623 19 H 4.893775 4.807591 4.333720 4.465208 3.511540 6 7 8 9 10 6 C 0.000000 7 C 1.484361 0.000000 8 C 2.487846 1.509794 0.000000 9 C 2.840874 2.463137 1.492636 0.000000 10 H 2.130733 3.500626 4.614655 4.744262 0.000000 11 H 3.325143 3.859069 3.440732 2.161323 4.392416 12 H 2.225827 3.488445 3.747816 3.379429 2.502209 13 C 1.333306 2.506980 3.766989 4.102643 1.081024 14 C 2.502270 1.335330 2.496944 3.582724 4.107331 15 H 3.462712 2.191558 1.104428 2.188021 5.587540 16 H 3.862074 3.321036 2.225434 1.083095 5.730117 17 H 3.496956 2.132041 2.771546 3.955225 5.186665 18 H 2.799963 2.130846 3.500624 4.477229 3.856469 19 H 2.129840 2.809174 4.262700 4.791075 1.804186 11 12 13 14 15 11 H 0.000000 12 H 2.502991 0.000000 13 C 4.229941 2.693952 0.000000 14 C 5.084494 4.688931 3.026854 0.000000 15 H 4.323075 4.851817 4.661630 2.663428 0.000000 16 H 2.601389 4.344106 5.080820 4.245808 2.461863 17 H 5.735085 5.614296 4.106450 1.079905 2.481275 18 H 5.709045 5.013758 2.818822 1.080686 3.743833 19 H 5.157233 3.775771 1.082007 2.822243 4.987863 16 17 18 19 16 H 0.000000 17 H 4.410068 0.000000 18 H 5.182273 1.801341 0.000000 19 H 5.703031 3.857777 2.242274 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 16 0 1.632452 0.245444 -0.297322 2 8 0 1.575346 1.506388 -1.022805 3 8 0 0.781273 -0.979773 -1.115956 4 6 0 -0.153764 -1.910873 0.859446 5 6 0 -0.470156 -1.399917 -0.530606 6 6 0 -1.379551 -0.179814 -0.407426 7 6 0 -0.844900 0.829060 0.541072 8 6 0 0.460305 0.396756 1.164795 9 6 0 0.341284 -0.990549 1.702551 10 1 0 -2.872217 -0.826087 -1.783763 11 1 0 -0.314006 -2.954718 1.082909 12 1 0 -0.835159 -2.172308 -1.236832 13 6 0 -2.518267 -0.073787 -1.092837 14 6 0 -1.422059 2.000576 0.819541 15 1 0 0.854036 1.128018 1.892800 16 1 0 0.647589 -1.180067 2.723998 17 1 0 -1.007812 2.722373 1.507730 18 1 0 -2.344663 2.332471 0.365086 19 1 0 -3.177296 0.781589 -1.023899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589928 1.1201676 0.9672830 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 352.8107666279 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001187 0.001068 -0.002387 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323570543003E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 16 -0.000009372 0.000077487 0.000226690 2 8 -0.000044531 -0.000040817 -0.000003986 3 8 -0.000061841 0.000001534 -0.000074075 4 6 0.000072080 -0.000021892 0.000040993 5 6 -0.000018681 0.000009420 -0.000001635 6 6 0.000006641 -0.000047761 0.000050691 7 6 -0.000044277 -0.000009762 0.000023151 8 6 0.000130725 0.000044377 -0.000185106 9 6 -0.000076326 -0.000089837 0.000002144 10 1 -0.000019850 -0.000020215 0.000018524 11 1 -0.000006066 0.000005682 0.000004595 12 1 -0.000025598 -0.000007561 0.000012369 13 6 0.000090154 0.000076561 -0.000104847 14 6 0.000015219 0.000014638 -0.000022694 15 1 0.000035233 0.000012749 -0.000020731 16 1 -0.000001395 0.000007913 -0.000007376 17 1 -0.000007325 -0.000001544 0.000005686 18 1 -0.000015571 -0.000010055 0.000020473 19 1 -0.000019217 -0.000000916 0.000015135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226690 RMS 0.000056880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185832 RMS 0.000027137 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= -3.43D-06 DEPred=-2.68D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3267D-02 Trust test= 1.28D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03280 0.04952 0.05275 0.05326 0.06998 Eigenvalues --- 0.07801 0.08419 0.10461 0.11244 0.12618 Eigenvalues --- 0.13509 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18472 0.20727 0.23251 Eigenvalues --- 0.24998 0.25030 0.28357 0.28666 0.29797 Eigenvalues --- 0.31380 0.32229 0.32773 0.33206 0.34093 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51627 0.58393 0.59004 Eigenvalues --- 0.92973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.61170860D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39151 -0.39032 -0.00119 Iteration 1 RMS(Cart)= 0.00396340 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R2 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R3 3.55279 -0.00019 -0.00028 -0.00073 -0.00101 3.55178 R4 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R5 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R6 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R7 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R8 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R9 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R10 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R11 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R12 2.85310 0.00001 -0.00007 0.00005 -0.00002 2.85307 R13 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R14 2.82067 0.00009 0.00021 0.00012 0.00034 2.82101 R15 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R16 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R19 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R20 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 A1 1.94362 -0.00003 -0.00056 -0.00054 -0.00110 1.94253 A2 1.86855 -0.00003 0.00044 -0.00005 0.00040 1.86895 A3 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A4 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 A5 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A6 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A7 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A8 1.86417 0.00000 -0.00018 -0.00008 -0.00026 1.86391 A9 1.89272 -0.00004 0.00022 -0.00055 -0.00032 1.89240 A10 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A11 1.89655 0.00002 -0.00007 0.00052 0.00044 1.89700 A12 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00259 A13 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A14 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A15 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A16 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A17 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A18 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A19 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A20 1.81393 0.00001 0.00104 0.00043 0.00147 1.81540 A21 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A22 1.92161 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A23 1.92413 -0.00001 -0.00072 -0.00044 -0.00117 1.92296 A24 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A25 1.98924 0.00001 0.00026 0.00001 0.00026 1.98951 A26 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A27 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A28 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A31 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A32 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A33 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A34 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 D1 -1.88437 0.00001 0.00005 0.00087 0.00092 -1.88345 D2 0.05972 -0.00002 0.00043 0.00072 0.00114 0.06087 D3 0.92505 -0.00003 -0.00014 -0.00080 -0.00094 0.92410 D4 2.94494 -0.00003 -0.00059 -0.00100 -0.00158 2.94335 D5 -1.19220 -0.00002 -0.00057 -0.00097 -0.00154 -1.19374 D6 -1.08026 0.00000 0.00030 -0.00025 0.00005 -1.08020 D7 0.93964 0.00000 -0.00014 -0.00045 -0.00059 0.93905 D8 3.08568 0.00001 -0.00013 -0.00042 -0.00055 3.08514 D9 -1.04077 0.00000 -0.00043 -0.00056 -0.00099 -1.04176 D10 1.00034 0.00002 -0.00049 -0.00028 -0.00077 0.99957 D11 3.12409 0.00000 -0.00045 -0.00050 -0.00095 3.12314 D12 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D13 -0.92935 0.00002 -0.00026 0.00043 0.00016 -0.92919 D14 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D15 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D16 2.23768 0.00001 -0.00010 0.00018 0.00008 2.23775 D17 -0.02070 0.00000 -0.00010 -0.00003 -0.00014 -0.02083 D18 0.03581 -0.00002 0.00044 0.00013 0.00056 0.03637 D19 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D20 -3.13326 0.00000 0.00026 0.00040 0.00065 -3.13261 D21 0.00186 0.00000 0.00006 0.00020 0.00027 0.00213 D22 -1.13401 -0.00002 -0.00105 -0.00193 -0.00298 -1.13699 D23 2.00838 -0.00003 -0.00124 -0.00306 -0.00430 2.00408 D24 0.88619 -0.00002 -0.00118 -0.00204 -0.00322 0.88297 D25 -2.25460 -0.00003 -0.00138 -0.00316 -0.00454 -2.25914 D26 -3.13475 -0.00001 -0.00109 -0.00186 -0.00295 -3.13771 D27 0.00764 -0.00002 -0.00129 -0.00299 -0.00427 0.00337 D28 -0.01101 0.00003 0.00218 0.00277 0.00494 -0.00606 D29 3.11789 0.00002 0.00345 0.00285 0.00629 3.12419 D30 3.12975 0.00004 0.00238 0.00394 0.00632 3.13607 D31 -0.02453 0.00003 0.00365 0.00402 0.00767 -0.01686 D32 -0.01175 0.00003 -0.00030 0.00209 0.00179 -0.00996 D33 -3.13885 -0.00001 0.00066 -0.00045 0.00022 -3.13863 D34 3.13075 0.00002 -0.00052 0.00081 0.00029 3.13105 D35 0.00366 -0.00002 0.00044 -0.00173 -0.00128 0.00237 D36 1.08538 0.00001 -0.00190 -0.00174 -0.00365 1.08174 D37 -0.86616 -0.00001 -0.00193 -0.00210 -0.00402 -0.87018 D38 -3.11489 -0.00002 -0.00166 -0.00179 -0.00345 -3.11834 D39 -2.04388 0.00002 -0.00314 -0.00182 -0.00496 -2.04883 D40 2.28777 0.00000 -0.00316 -0.00218 -0.00534 2.28244 D41 0.03904 -0.00001 -0.00290 -0.00187 -0.00476 0.03428 D42 -3.13148 0.00000 -0.00026 -0.00068 -0.00094 -3.13242 D43 -0.00983 0.00003 -0.00107 0.00129 0.00022 -0.00961 D44 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D45 3.11784 0.00002 0.00033 0.00137 0.00170 3.11954 D46 -1.05803 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D47 2.08959 -0.00001 -0.00013 0.00020 0.00007 2.08965 D48 0.88391 0.00001 0.00050 0.00047 0.00096 0.88487 D49 -2.25166 0.00000 0.00067 0.00065 0.00132 -2.25035 D50 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D51 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012486 0.001800 NO RMS Displacement 0.003964 0.001200 NO Predicted change in Energy=-9.900934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.605828 0.076029 -0.231414 2 8 0 1.722845 1.421179 -0.775631 3 8 0 0.630086 -0.907808 -1.219438 4 6 0 -0.463271 -1.975145 0.599297 5 6 0 -0.678379 -1.241713 -0.708218 6 6 0 -1.430707 0.055838 -0.423291 7 6 0 -0.800770 0.846735 0.663434 8 6 0 0.425865 0.171763 1.228425 9 6 0 0.121622 -1.250135 1.566259 10 1 0 -2.952713 -0.196373 -1.892953 11 1 0 -0.758356 -3.010805 0.673671 12 1 0 -1.119210 -1.856858 -1.518073 13 6 0 -2.526632 0.401479 -1.099437 14 6 0 -1.238169 2.029284 1.103103 15 1 0 0.889815 0.740076 2.053977 16 1 0 0.376294 -1.615739 2.553432 17 1 0 -0.756674 2.589422 1.890864 18 1 0 -2.102609 2.533350 0.695026 19 1 0 -3.074826 1.316409 -0.917376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455780 0.000000 3 O 1.701823 2.610607 0.000000 4 C 3.029615 4.266679 2.375381 0.000000 5 C 2.679812 3.586282 1.443925 1.514526 0.000000 6 C 3.042659 3.454445 2.410256 2.471136 1.526702 7 C 2.680757 2.961339 2.944653 2.842715 2.501605 8 C 1.879523 2.694335 2.683135 2.407401 2.639670 9 C 2.682016 3.896702 2.852338 1.342666 2.411082 10 H 4.859549 5.072053 3.714325 3.946222 2.769283 11 H 3.992129 5.281981 3.151861 1.079444 2.246264 12 H 3.580137 4.401593 2.012440 2.219798 1.108422 13 C 4.235164 4.382088 3.419576 3.576521 2.503831 14 C 3.699251 3.559078 4.184625 4.109713 3.780697 15 H 2.485285 3.027296 3.673993 3.364425 3.743854 16 H 3.482700 4.703056 3.847093 2.157008 3.448274 17 H 4.050015 3.824003 4.881362 4.752841 4.630222 18 H 4.544142 4.246628 4.793158 4.798242 4.271841 19 H 4.890563 4.800907 4.331830 4.467084 3.511508 6 7 8 9 10 6 C 0.000000 7 C 1.484355 0.000000 8 C 2.487663 1.509780 0.000000 9 C 2.841408 2.462269 1.492813 0.000000 10 H 2.130732 3.500578 4.614468 4.746378 0.000000 11 H 3.325610 3.857788 3.440767 2.161258 4.395884 12 H 2.225755 3.488523 3.747774 3.379479 2.501896 13 C 1.333301 2.506903 3.766822 4.104511 1.081036 14 C 2.502287 1.335308 2.497017 3.580242 4.107257 15 H 3.462638 2.191590 1.104429 2.188363 5.587505 16 H 3.862681 3.319843 2.225593 1.083067 5.732995 17 H 3.496953 2.132014 2.771695 3.952084 5.186570 18 H 2.800027 2.130833 3.500683 4.474484 3.856385 19 H 2.129856 2.809071 4.262571 4.793002 1.804209 11 12 13 14 15 11 H 0.000000 12 H 2.503108 0.000000 13 C 4.232540 2.693730 0.000000 14 C 5.081056 4.689010 3.026726 0.000000 15 H 4.323289 4.851782 4.661628 2.663557 0.000000 16 H 2.601373 4.344171 5.083267 4.242185 2.462321 17 H 5.730978 5.614418 4.106306 1.079889 2.481453 18 H 5.704834 5.013862 2.818647 1.080678 3.743952 19 H 5.159675 3.775566 1.082016 2.822026 4.987933 16 17 18 19 16 H 0.000000 17 H 4.405223 0.000000 18 H 5.178182 1.801309 0.000000 19 H 5.705631 3.857538 2.241873 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 16 0 1.631604 0.251839 -0.296729 2 8 0 1.568506 1.510271 -1.025880 3 8 0 0.786577 -0.978937 -1.113626 4 6 0 -0.146602 -1.909811 0.862503 5 6 0 -0.463840 -1.402443 -0.528802 6 6 0 -1.377417 -0.185120 -0.409129 7 6 0 -0.849407 0.825816 0.540883 8 6 0 0.458393 0.400730 1.164099 9 6 0 0.344608 -0.986273 1.704253 10 1 0 -2.862594 -0.836025 -1.791370 11 1 0 -0.303407 -2.953776 1.087777 12 1 0 -0.825595 -2.177417 -1.233890 13 6 0 -2.513306 -0.082232 -1.099682 14 6 0 -1.434769 1.992589 0.822023 15 1 0 0.849285 1.134923 1.890685 16 1 0 0.651020 -1.172815 2.726186 17 1 0 -1.025652 2.715666 1.511908 18 1 0 -2.360179 2.318629 0.369055 19 1 0 -3.175165 0.771188 -1.033519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584583 1.1196931 0.9681539 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 352.8158491814 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000413 0.000468 -0.002139 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582875138E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 16 -0.000002351 0.000001366 0.000131597 2 8 -0.000011861 0.000079803 -0.000014036 3 8 -0.000020256 -0.000018013 -0.000099108 4 6 0.000020641 -0.000013197 -0.000027573 5 6 -0.000036248 -0.000028132 0.000053642 6 6 0.000015587 -0.000027547 0.000015319 7 6 -0.000027955 0.000011235 -0.000021789 8 6 0.000092366 -0.000026956 -0.000078548 9 6 -0.000032463 -0.000028016 0.000037961 10 1 0.000003629 0.000000463 -0.000007681 11 1 0.000001810 -0.000002370 -0.000005748 12 1 -0.000017729 -0.000011770 0.000024758 13 6 -0.000006037 0.000013086 -0.000021496 14 6 -0.000008471 0.000001729 0.000017327 15 1 0.000009380 0.000004151 0.000018943 16 1 0.000003405 0.000010489 -0.000000051 17 1 0.000009522 0.000011693 -0.000008415 18 1 0.000000375 0.000003648 -0.000000990 19 1 0.000006657 0.000018336 -0.000014114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131597 RMS 0.000034018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086271 RMS 0.000021714 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= -1.23D-06 DEPred=-9.90D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9772D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03581 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12933 Eigenvalues --- 0.14085 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18220 0.20717 0.22109 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31231 0.32365 0.32781 0.33252 0.33748 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51918 0.58387 0.59041 Eigenvalues --- 0.94217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.29525782D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37383 -0.25224 -0.27663 0.15504 Iteration 1 RMS(Cart)= 0.00243355 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R2 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R3 3.55178 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R4 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R5 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R6 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R7 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R8 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R9 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R10 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R11 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R12 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R13 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R14 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R15 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R16 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R19 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R20 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 A1 1.94253 0.00001 -0.00045 0.00006 -0.00040 1.94213 A2 1.86895 -0.00004 -0.00009 0.00007 -0.00001 1.86894 A3 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A4 2.03499 -0.00003 -0.00010 -0.00024 -0.00035 2.03464 A5 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A6 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A7 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A8 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A9 1.89240 -0.00005 -0.00029 -0.00029 -0.00058 1.89182 A10 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A11 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A12 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A13 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A14 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A15 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A16 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A17 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A18 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A19 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A20 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A21 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A22 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A23 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A24 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A25 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A26 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A27 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A28 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A31 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A32 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A33 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A34 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 D1 -1.88345 0.00003 0.00064 0.00022 0.00086 -1.88259 D2 0.06087 0.00000 0.00046 0.00034 0.00081 0.06167 D3 0.92410 -0.00001 -0.00061 -0.00013 -0.00074 0.92336 D4 2.94335 0.00000 -0.00076 -0.00019 -0.00096 2.94240 D5 -1.19374 0.00000 -0.00064 -0.00024 -0.00088 -1.19462 D6 -1.08020 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D7 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93847 D8 3.08514 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D9 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04241 D10 0.99957 0.00003 -0.00028 0.00002 -0.00026 0.99931 D11 3.12314 0.00001 -0.00042 -0.00005 -0.00048 3.12266 D12 1.10910 -0.00001 -0.00007 0.00019 0.00013 1.10923 D13 -0.92919 0.00002 0.00019 0.00033 0.00052 -0.92867 D14 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D15 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D16 2.23775 0.00001 0.00012 0.00034 0.00046 2.23822 D17 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 D18 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03637 D19 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D20 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D21 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D22 -1.13699 -0.00003 -0.00103 -0.00104 -0.00206 -1.13905 D23 2.00408 -0.00004 -0.00248 -0.00153 -0.00401 2.00008 D24 0.88297 -0.00002 -0.00116 -0.00092 -0.00208 0.88089 D25 -2.25914 -0.00002 -0.00261 -0.00142 -0.00402 -2.26317 D26 -3.13771 -0.00001 -0.00091 -0.00109 -0.00200 -3.13971 D27 0.00337 -0.00002 -0.00237 -0.00158 -0.00395 -0.00058 D28 -0.00606 0.00001 0.00166 0.00114 0.00280 -0.00326 D29 3.12419 0.00001 0.00139 0.00133 0.00272 3.12691 D30 3.13607 0.00002 0.00318 0.00165 0.00483 3.14090 D31 -0.01686 0.00002 0.00290 0.00185 0.00475 -0.01211 D32 -0.00996 0.00000 0.00106 0.00008 0.00114 -0.00882 D33 -3.13863 0.00002 0.00086 0.00089 0.00175 -3.13688 D34 3.13105 -0.00001 -0.00059 -0.00048 -0.00107 3.12997 D35 0.00237 0.00001 -0.00080 0.00034 -0.00046 0.00191 D36 1.08174 0.00004 -0.00110 -0.00060 -0.00170 1.08004 D37 -0.87018 0.00001 -0.00127 -0.00084 -0.00212 -0.87230 D38 -3.11834 0.00001 -0.00134 -0.00033 -0.00167 -3.12001 D39 -2.04883 0.00004 -0.00083 -0.00080 -0.00162 -2.05046 D40 2.28244 0.00001 -0.00101 -0.00103 -0.00204 2.28039 D41 0.03428 0.00001 -0.00107 -0.00053 -0.00160 0.03268 D42 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13188 D43 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 D44 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D45 3.11954 0.00000 -0.00004 0.00024 0.00021 3.11974 D46 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05813 D47 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D48 0.88487 -0.00001 0.00029 0.00027 0.00056 0.88543 D49 -2.25035 -0.00001 0.00032 0.00019 0.00051 -2.24983 D50 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D51 -0.01148 0.00000 0.00028 -0.00018 0.00010 -0.01138 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007647 0.001800 NO RMS Displacement 0.002434 0.001200 NO Predicted change in Energy=-3.425592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604808 0.076172 -0.233030 2 8 0 1.719909 1.420998 -0.778519 3 8 0 0.628746 -0.909075 -1.219718 4 6 0 -0.463080 -1.975285 0.600624 5 6 0 -0.679325 -1.242569 -0.707110 6 6 0 -1.430771 0.055699 -0.423027 7 6 0 -0.801232 0.846242 0.664199 8 6 0 0.426540 0.171983 1.227752 9 6 0 0.122620 -1.249798 1.566714 10 1 0 -2.949832 -0.193919 -1.896189 11 1 0 -0.758153 -3.010891 0.675768 12 1 0 -1.121150 -1.858309 -1.515960 13 6 0 -2.524518 0.403264 -1.101745 14 6 0 -1.239701 2.027844 1.105339 15 1 0 0.891341 0.740728 2.052584 16 1 0 0.378215 -1.614764 2.553867 17 1 0 -0.758149 2.587914 1.893112 18 1 0 -2.105053 2.531276 0.698420 19 1 0 -3.071174 1.319477 -0.921422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455803 0.000000 3 O 1.702046 2.610466 0.000000 4 C 3.029788 4.266406 2.375402 0.000000 5 C 2.679756 3.585528 1.443964 1.514531 0.000000 6 C 3.041588 3.452130 2.409795 2.471676 1.526720 7 C 2.680869 2.961070 2.945355 2.842429 2.501696 8 C 1.879197 2.694062 2.683222 2.407378 2.639618 9 C 2.682192 3.896742 2.852447 1.342648 2.411108 10 H 4.856315 5.065928 3.711507 3.948580 2.769256 11 H 3.992425 5.281797 3.151822 1.079442 2.246226 12 H 3.580360 4.401056 2.012695 2.219610 1.108415 13 C 4.232374 4.376691 3.417488 3.578419 2.503845 14 C 3.700201 3.560404 4.185985 4.108882 3.780819 15 H 2.484895 3.027282 3.674066 3.364427 3.743844 16 H 3.482900 4.703274 3.847168 2.157060 3.448317 17 H 4.051283 3.826235 4.882839 4.751881 4.630331 18 H 4.545130 4.247871 4.794676 4.797367 4.272016 19 H 4.887177 4.794289 4.329530 4.469254 3.511545 6 7 8 9 10 6 C 0.000000 7 C 1.484365 0.000000 8 C 2.487609 1.509848 0.000000 9 C 2.841903 2.461994 1.492890 0.000000 10 H 2.130742 3.500572 4.614410 4.748319 0.000000 11 H 3.326220 3.857390 3.440765 2.161248 4.399290 12 H 2.225712 3.488559 3.747717 3.379368 2.501769 13 C 1.333320 2.506891 3.766801 4.106169 1.081046 14 C 2.502352 1.335306 2.497111 3.579346 4.107304 15 H 3.462675 2.191699 1.104472 2.188423 5.587574 16 H 3.863259 3.319411 2.225618 1.083052 5.735651 17 H 3.497003 2.132018 2.771807 3.950989 5.186605 18 H 2.800139 2.130836 3.500774 4.473587 3.856466 19 H 2.129895 2.809054 4.262592 4.795030 1.804234 11 12 13 14 15 11 H 0.000000 12 H 2.502775 0.000000 13 C 4.235098 2.693647 0.000000 14 C 5.079888 4.689078 3.026753 0.000000 15 H 4.323320 4.851765 4.661734 2.663696 0.000000 16 H 2.601492 4.344065 5.085449 4.240810 2.462301 17 H 5.729619 5.614485 4.106327 1.079887 2.481600 18 H 5.703531 5.013981 2.818683 1.080677 3.744088 19 H 5.162670 3.775499 1.082033 2.822027 4.988104 16 17 18 19 16 H 0.000000 17 H 4.403455 0.000000 18 H 5.176770 1.801291 0.000000 19 H 5.708387 3.857540 2.241815 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 16 0 1.630451 0.256195 -0.297334 2 8 0 1.562513 1.514144 -1.026932 3 8 0 0.788710 -0.977489 -1.113701 4 6 0 -0.141350 -1.910374 0.862974 5 6 0 -0.460466 -1.403879 -0.528224 6 6 0 -1.376412 -0.188263 -0.409087 7 6 0 -0.851635 0.823128 0.542246 8 6 0 0.458068 0.401660 1.164084 9 6 0 0.347961 -0.985630 1.704477 10 1 0 -2.856924 -0.839706 -1.796088 11 1 0 -0.295553 -2.954705 1.088338 12 1 0 -0.820915 -2.179932 -1.232783 13 6 0 -2.510450 -0.086057 -1.102814 14 6 0 -1.440992 1.987375 0.825495 15 1 0 0.847632 1.136856 1.890435 16 1 0 0.655349 -1.171246 2.726270 17 1 0 -1.033879 2.711030 1.515957 18 1 0 -2.367899 2.310740 0.373676 19 1 0 -3.173162 0.766846 -1.038300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576699 1.1198705 0.9688651 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 352.8224813765 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000194 -0.000035 -0.001296 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587810611E-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 16 -0.000002178 -0.000038790 0.000035707 2 8 0.000002494 0.000081548 -0.000011177 3 8 -0.000003417 -0.000012278 -0.000047295 4 6 -0.000000232 0.000008182 -0.000031440 5 6 -0.000036332 -0.000025525 0.000061915 6 6 0.000018457 -0.000000454 -0.000014785 7 6 -0.000009355 0.000011202 -0.000029309 8 6 0.000019409 -0.000030632 -0.000001100 9 6 0.000005335 0.000001489 0.000018380 10 1 -0.000004653 -0.000006144 0.000005485 11 1 0.000003354 -0.000006122 -0.000003843 12 1 -0.000003972 -0.000004428 0.000011322 13 6 0.000012610 0.000013682 -0.000017684 14 6 0.000008708 -0.000000471 0.000002703 15 1 -0.000006571 0.000000067 0.000015282 16 1 -0.000000906 0.000005193 0.000001454 17 1 0.000002084 0.000003116 0.000000185 18 1 -0.000003622 -0.000000944 0.000002380 19 1 -0.000001211 0.000001311 0.000001820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081548 RMS 0.000020325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079717 RMS 0.000013303 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= -4.94D-07 DEPred=-3.43D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02967 Eigenvalues --- 0.03752 0.04961 0.05281 0.05393 0.06937 Eigenvalues --- 0.08022 0.08233 0.10619 0.11449 0.12227 Eigenvalues --- 0.13618 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20635 0.21732 Eigenvalues --- 0.25011 0.25047 0.28145 0.28692 0.29757 Eigenvalues --- 0.31309 0.32188 0.32782 0.33180 0.33622 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37609 0.51868 0.58403 0.59062 Eigenvalues --- 0.94150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.29399953D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53658 -0.55107 -0.17390 0.23558 -0.04719 Iteration 1 RMS(Cart)= 0.00077417 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R2 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R3 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R4 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R5 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R6 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R7 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R8 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R9 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R10 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R11 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R12 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R13 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R14 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R15 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R16 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R20 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 A1 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A2 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A3 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A4 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A5 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A6 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A7 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A8 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A9 1.89182 -0.00003 -0.00034 -0.00010 -0.00045 1.89137 A10 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A11 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A12 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A13 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A14 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A17 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A18 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A19 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A20 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A21 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A22 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A23 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A24 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A25 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A26 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A27 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A28 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A31 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A32 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A33 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A34 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 D1 -1.88259 0.00002 0.00034 0.00017 0.00051 -1.88207 D2 0.06167 0.00000 0.00024 0.00011 0.00036 0.06203 D3 0.92336 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D4 2.94240 0.00001 -0.00021 -0.00001 -0.00022 2.94217 D5 -1.19462 0.00001 -0.00021 0.00007 -0.00014 -1.19477 D6 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D7 0.93847 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D8 3.08463 0.00000 -0.00023 0.00000 -0.00022 3.08441 D9 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D10 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D11 3.12266 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D12 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D13 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D14 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D15 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D16 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D17 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D18 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D19 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D20 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D21 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D22 -1.13905 -0.00003 -0.00069 -0.00020 -0.00088 -1.13994 D23 2.00008 -0.00002 -0.00134 -0.00006 -0.00140 1.99867 D24 0.88089 -0.00001 -0.00063 -0.00020 -0.00083 0.88006 D25 -2.26317 -0.00001 -0.00128 -0.00007 -0.00135 -2.26452 D26 -3.13971 -0.00001 -0.00067 -0.00006 -0.00073 -3.14044 D27 -0.00058 0.00000 -0.00132 0.00007 -0.00125 -0.00183 D28 -0.00326 0.00000 0.00065 0.00021 0.00086 -0.00240 D29 3.12691 0.00001 0.00034 0.00048 0.00082 3.12773 D30 3.14090 0.00000 0.00133 0.00007 0.00140 -3.14089 D31 -0.01211 0.00000 0.00102 0.00034 0.00136 -0.01075 D32 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D33 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D34 3.12997 0.00001 -0.00016 0.00024 0.00007 3.13004 D35 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D36 1.08004 0.00002 -0.00021 -0.00009 -0.00030 1.07974 D37 -0.87230 0.00001 -0.00041 -0.00006 -0.00047 -0.87277 D38 -3.12001 0.00001 -0.00019 -0.00011 -0.00031 -3.12031 D39 -2.05046 0.00002 0.00010 -0.00036 -0.00026 -2.05072 D40 2.28039 0.00000 -0.00010 -0.00033 -0.00043 2.27996 D41 0.03268 0.00000 0.00011 -0.00038 -0.00027 0.03242 D42 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D43 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D44 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D45 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D46 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D47 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D48 0.88543 -0.00001 0.00012 -0.00011 0.00000 0.88543 D49 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D50 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D51 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002783 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-7.379837D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604258 0.076462 -0.233598 2 8 0 1.718437 1.421459 -0.779043 3 8 0 0.628159 -0.909394 -1.219886 4 6 0 -0.462961 -1.975449 0.601037 5 6 0 -0.679722 -1.242931 -0.706653 6 6 0 -1.430747 0.055661 -0.423016 7 6 0 -0.801322 0.846080 0.664362 8 6 0 0.426663 0.171910 1.227657 9 6 0 0.122964 -1.249839 1.566897 10 1 0 -2.949040 -0.193281 -1.897083 11 1 0 -0.757818 -3.011117 0.676305 12 1 0 -1.121907 -1.858921 -1.515100 13 6 0 -2.523757 0.403876 -1.102596 14 6 0 -1.239925 2.027497 1.105862 15 1 0 0.891560 0.740741 2.052411 16 1 0 0.378890 -1.614618 2.554030 17 1 0 -0.758281 2.587521 1.893617 18 1 0 -2.105495 2.530830 0.699276 19 1 0 -3.069914 1.320501 -0.922823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455872 0.000000 3 O 1.702189 2.610733 0.000000 4 C 3.029909 4.266392 2.375452 0.000000 5 C 2.679766 3.585440 1.444024 1.514470 0.000000 6 C 3.040981 3.451017 2.409445 2.471983 1.526705 7 C 2.680570 2.960349 2.945419 2.842450 2.501687 8 C 1.879124 2.693863 2.683335 2.407329 2.639587 9 C 2.682366 3.896768 2.852592 1.342648 2.411096 10 H 4.855149 5.063866 3.710494 3.949343 2.769241 11 H 3.992552 5.281819 3.151779 1.079452 2.246142 12 H 3.580494 4.401162 2.012830 2.219421 1.108404 13 C 4.231178 4.374514 3.416579 3.579167 2.503839 14 C 3.700008 3.559783 4.186188 4.108782 3.780838 15 H 2.484963 3.027249 3.674269 3.364357 3.743837 16 H 3.483123 4.703352 3.847326 2.157103 3.448313 17 H 4.051179 3.825826 4.883087 4.751702 4.630329 18 H 4.544936 4.247186 4.794913 4.797303 4.272088 19 H 4.885749 4.791572 4.328558 4.470082 3.511542 6 7 8 9 10 6 C 0.000000 7 C 1.484362 0.000000 8 C 2.487611 1.509885 0.000000 9 C 2.842200 2.462062 1.492879 0.000000 10 H 2.130741 3.500566 4.614405 4.748966 0.000000 11 H 3.326630 3.857461 3.440734 2.161257 4.400452 12 H 2.225681 3.488533 3.747675 3.379260 2.501736 13 C 1.333325 2.506885 3.766812 4.106836 1.081050 14 C 2.502402 1.335305 2.497108 3.579239 4.107384 15 H 3.462684 2.191717 1.104499 2.188349 5.587585 16 H 3.863601 3.319454 2.225585 1.083048 5.736525 17 H 3.497044 2.132027 2.771781 3.950781 5.186684 18 H 2.800230 2.130838 3.500787 4.473506 3.856608 19 H 2.129905 2.809046 4.262613 4.795813 1.804253 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 C 4.236179 2.693621 0.000000 14 C 5.079821 4.689096 3.026823 0.000000 15 H 4.323258 4.851745 4.661753 2.663629 0.000000 16 H 2.601570 4.343950 5.086314 4.240607 2.462147 17 H 5.729451 5.614484 4.106399 1.079892 2.481489 18 H 5.703503 5.014063 2.818798 1.080679 3.744026 19 H 5.163905 3.775480 1.082038 2.822103 4.988127 16 17 18 19 16 H 0.000000 17 H 4.403098 0.000000 18 H 5.176583 1.801291 0.000000 19 H 5.709437 3.857632 2.241920 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 16 0 1.629880 0.257548 -0.297910 2 8 0 1.560083 1.515805 -1.026937 3 8 0 0.788905 -0.976903 -1.114206 4 6 0 -0.139615 -1.910895 0.862732 5 6 0 -0.459720 -1.404293 -0.528134 6 6 0 -1.376085 -0.189022 -0.408880 7 6 0 -0.851959 0.822207 0.542980 8 6 0 0.458297 0.401430 1.164211 9 6 0 0.349391 -0.986058 1.704309 10 1 0 -2.855667 -0.840235 -1.796979 11 1 0 -0.292875 -2.955437 1.087808 12 1 0 -0.820061 -2.180528 -1.232529 13 6 0 -2.509636 -0.086667 -1.103388 14 6 0 -1.442159 1.985797 0.827168 15 1 0 0.847544 1.136667 1.890729 16 1 0 0.657328 -1.171669 2.725933 17 1 0 -1.035344 2.709401 1.517867 18 1 0 -2.369535 2.308656 0.375944 19 1 0 -3.172470 0.766163 -1.039054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201247 0.9691569 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 352.8268313178 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000129 -0.000361 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588812572E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 16 0.000001277 -0.000027983 -0.000014335 2 8 0.000002785 0.000025776 -0.000002071 3 8 0.000019401 0.000001653 0.000000464 4 6 0.000001552 0.000006362 -0.000008030 5 6 -0.000015774 -0.000003764 0.000016759 6 6 -0.000002496 0.000003407 0.000001027 7 6 -0.000008738 0.000005729 -0.000013554 8 6 -0.000001872 -0.000008597 0.000015813 9 6 0.000003634 0.000006918 0.000001635 10 1 0.000000910 0.000000008 -0.000000060 11 1 0.000000981 -0.000003435 0.000001091 12 1 -0.000000796 -0.000001380 -0.000002754 13 6 -0.000002579 -0.000000415 0.000005095 14 6 0.000003905 -0.000002402 -0.000001051 15 1 -0.000002386 -0.000000549 0.000000817 16 1 -0.000000856 -0.000000528 -0.000000478 17 1 -0.000001499 -0.000001310 0.000001397 18 1 -0.000000721 -0.000000680 0.000000258 19 1 0.000003272 0.000001191 -0.000002023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027983 RMS 0.000007848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024808 RMS 0.000003964 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= -1.00D-07 DEPred=-7.38D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02995 Eigenvalues --- 0.03855 0.04961 0.05279 0.05323 0.07016 Eigenvalues --- 0.07156 0.08247 0.09999 0.11241 0.11811 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20685 0.22400 Eigenvalues --- 0.24955 0.25056 0.28109 0.28696 0.29816 Eigenvalues --- 0.31375 0.31940 0.32793 0.33195 0.33903 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37631 0.51679 0.58426 0.59211 Eigenvalues --- 0.91268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.12425109D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09807 -0.09055 -0.03513 0.03149 -0.00389 Iteration 1 RMS(Cart)= 0.00008244 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 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R2 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R3 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R4 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R5 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R6 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R7 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R8 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R9 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R10 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R11 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R12 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R13 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R14 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R15 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R16 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R20 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A1 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 A2 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A3 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A4 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A5 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A6 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A7 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A8 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A9 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A10 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A11 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A12 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A13 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A14 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A17 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A18 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A19 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A20 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A21 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A22 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A23 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A24 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A25 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A26 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A27 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A28 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A32 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A33 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 -1.88207 0.00001 0.00003 0.00005 0.00008 -1.88200 D2 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D3 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D4 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D5 -1.19477 0.00000 0.00002 0.00004 0.00005 -1.19471 D6 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D7 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D8 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D9 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D10 0.99934 0.00000 0.00002 0.00000 0.00002 0.99936 D11 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D12 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D13 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D14 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D15 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D16 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D17 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D18 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D19 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D20 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D21 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D22 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D23 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D24 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D25 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D26 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D27 -0.00183 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D28 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D29 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D30 -3.14089 0.00000 0.00002 0.00008 0.00011 -3.14078 D31 -0.01075 0.00000 -0.00001 0.00019 0.00018 -0.01057 D32 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D33 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D34 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D35 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D36 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D37 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D38 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D39 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D40 2.27996 0.00000 0.00006 -0.00012 -0.00006 2.27990 D41 0.03242 0.00000 0.00006 -0.00011 -0.00005 0.03237 D42 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D43 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D44 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D45 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D46 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D47 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D48 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D49 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D50 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D51 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.142685D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4559 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7022 -DE/DX = 0.0 ! ! R3 R(1,8) 1.8791 -DE/DX = 0.0 ! ! R4 R(3,5) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3426 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0795 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5267 -DE/DX = 0.0 ! ! R9 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4844 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3333 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5099 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3353 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4929 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1045 -DE/DX = 0.0 ! ! R16 R(9,16) 1.083 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0811 -DE/DX = 0.0 ! ! R18 R(13,19) 1.082 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0799 -DE/DX = 0.0 ! ! R20 R(14,18) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2816 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.0713 -DE/DX = 0.0 ! ! A3 A(3,1,8) 96.9288 -DE/DX = 0.0 ! ! A4 A(1,3,5) 116.5649 -DE/DX = 0.0 ! ! A5 A(5,4,9) 114.9744 -DE/DX = 0.0 ! ! A6 A(5,4,11) 119.0238 -DE/DX = 0.0 ! ! A7 A(9,4,11) 125.9837 -DE/DX = 0.0 ! ! A8 A(3,5,4) 106.7967 -DE/DX = 0.0 ! ! A9 A(3,5,6) 108.3675 -DE/DX = 0.0 ! ! A10 A(3,5,12) 103.3239 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A12 A(4,5,12) 114.714 -DE/DX = 0.0 ! ! A13 A(6,5,12) 114.3285 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.3607 -DE/DX = 0.0 ! ! A15 A(5,6,13) 122.0535 -DE/DX = 0.0 ! ! A16 A(7,6,13) 125.5855 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.3586 -DE/DX = 0.0 ! ! A18 A(6,7,14) 125.0336 -DE/DX = 0.0 ! ! A19 A(8,7,14) 122.6044 -DE/DX = 0.0 ! ! A20 A(1,8,7) 104.0188 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.8221 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.0632 -DE/DX = 0.0 ! ! A23 A(7,8,9) 110.1547 -DE/DX = 0.0 ! ! A24 A(7,8,15) 113.0138 -DE/DX = 0.0 ! ! A25 A(9,8,15) 113.9799 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1033 -DE/DX = 0.0 ! ! A27 A(4,9,16) 125.2231 -DE/DX = 0.0 ! ! A28 A(8,9,16) 118.6726 -DE/DX = 0.0 ! ! A29 A(6,13,10) 123.5601 -DE/DX = 0.0 ! ! A30 A(6,13,19) 123.3897 -DE/DX = 0.0 ! ! A31 A(10,13,19) 113.0464 -DE/DX = 0.0 ! ! A32 A(7,14,17) 123.6087 -DE/DX = 0.0 ! ! A33 A(7,14,18) 123.4198 -DE/DX = 0.0 ! ! A34 A(17,14,18) 112.9636 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -107.8349 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 3.554 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) 52.8889 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) 168.5742 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) -68.455 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -61.9326 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 53.7526 -DE/DX = 0.0 ! ! D8 D(3,1,8,15) 176.7235 -DE/DX = 0.0 ! ! D9 D(1,3,5,4) -59.7406 -DE/DX = 0.0 ! ! D10 D(1,3,5,6) 57.258 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) 178.9076 -DE/DX = 0.0 ! ! D12 D(9,4,5,3) 63.5596 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -53.1872 -DE/DX = 0.0 ! ! D14 D(9,4,5,12) 177.3835 -DE/DX = 0.0 ! ! D15 D(11,4,5,3) -114.9857 -DE/DX = 0.0 ! ! D16 D(11,4,5,6) 128.2675 -DE/DX = 0.0 ! ! D17 D(11,4,5,12) -1.1618 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) 2.0802 -DE/DX = 0.0 ! ! D19 D(5,4,9,16) -178.3099 -DE/DX = 0.0 ! ! D20 D(11,4,9,8) -179.4918 -DE/DX = 0.0 ! ! D21 D(11,4,9,16) 0.118 -DE/DX = 0.0 ! ! D22 D(3,5,6,7) -65.3136 -DE/DX = 0.0 ! ! D23 D(3,5,6,13) 114.5155 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 50.4235 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -129.7474 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) -179.9341 -DE/DX = 0.0 ! ! D27 D(12,5,6,13) -0.105 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -0.1378 -DE/DX = 0.0 ! ! D29 D(5,6,7,14) 179.2058 -DE/DX = 0.0 ! ! D30 D(13,6,7,8) -179.9597 -DE/DX = 0.0 ! ! D31 D(13,6,7,14) -0.6161 -DE/DX = 0.0 ! ! D32 D(5,6,13,10) -0.4674 -DE/DX = 0.0 ! ! D33 D(5,6,13,19) -179.7087 -DE/DX = 0.0 ! ! D34 D(7,6,13,10) 179.3383 -DE/DX = 0.0 ! ! D35 D(7,6,13,19) 0.097 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) 61.8645 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -50.0059 -DE/DX = 0.0 ! ! D38 D(6,7,8,15) -178.7808 -DE/DX = 0.0 ! ! D39 D(14,7,8,1) -117.4974 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 130.6321 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 1.8573 -DE/DX = 0.0 ! ! D42 D(6,7,14,17) -179.431 -DE/DX = 0.0 ! ! D43 D(6,7,14,18) -0.5217 -DE/DX = 0.0 ! ! D44 D(8,7,14,17) -0.1517 -DE/DX = 0.0 ! ! D45 D(8,7,14,18) 178.7576 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) -60.6176 -DE/DX = 0.0 ! ! D47 D(1,8,9,16) 119.7456 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 50.7314 -DE/DX = 0.0 ! ! D49 D(7,8,9,16) -128.9053 -DE/DX = 0.0 ! ! D50 D(15,8,9,4) 178.9784 -DE/DX = 0.0 ! ! D51 D(15,8,9,16) -0.6584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.604258 0.076462 -0.233598 2 8 0 1.718437 1.421459 -0.779043 3 8 0 0.628159 -0.909394 -1.219886 4 6 0 -0.462961 -1.975449 0.601037 5 6 0 -0.679722 -1.242931 -0.706653 6 6 0 -1.430747 0.055661 -0.423016 7 6 0 -0.801322 0.846080 0.664362 8 6 0 0.426663 0.171910 1.227657 9 6 0 0.122964 -1.249839 1.566897 10 1 0 -2.949040 -0.193281 -1.897083 11 1 0 -0.757818 -3.011117 0.676305 12 1 0 -1.121907 -1.858921 -1.515100 13 6 0 -2.523757 0.403876 -1.102596 14 6 0 -1.239925 2.027497 1.105862 15 1 0 0.891560 0.740741 2.052411 16 1 0 0.378890 -1.614618 2.554030 17 1 0 -0.758281 2.587521 1.893617 18 1 0 -2.105495 2.530830 0.699276 19 1 0 -3.069914 1.320501 -0.922823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455872 0.000000 3 O 1.702189 2.610733 0.000000 4 C 3.029909 4.266392 2.375452 0.000000 5 C 2.679766 3.585440 1.444024 1.514470 0.000000 6 C 3.040981 3.451017 2.409445 2.471983 1.526705 7 C 2.680570 2.960349 2.945419 2.842450 2.501687 8 C 1.879124 2.693863 2.683335 2.407329 2.639587 9 C 2.682366 3.896768 2.852592 1.342648 2.411096 10 H 4.855149 5.063866 3.710494 3.949343 2.769241 11 H 3.992552 5.281819 3.151779 1.079452 2.246142 12 H 3.580494 4.401162 2.012830 2.219421 1.108404 13 C 4.231178 4.374514 3.416579 3.579167 2.503839 14 C 3.700008 3.559783 4.186188 4.108782 3.780838 15 H 2.484963 3.027249 3.674269 3.364357 3.743837 16 H 3.483123 4.703352 3.847326 2.157103 3.448313 17 H 4.051179 3.825826 4.883087 4.751702 4.630329 18 H 4.544936 4.247186 4.794913 4.797303 4.272088 19 H 4.885749 4.791572 4.328558 4.470082 3.511542 6 7 8 9 10 6 C 0.000000 7 C 1.484362 0.000000 8 C 2.487611 1.509885 0.000000 9 C 2.842200 2.462062 1.492879 0.000000 10 H 2.130741 3.500566 4.614405 4.748966 0.000000 11 H 3.326630 3.857461 3.440734 2.161257 4.400452 12 H 2.225681 3.488533 3.747675 3.379260 2.501736 13 C 1.333325 2.506885 3.766812 4.106836 1.081050 14 C 2.502402 1.335305 2.497108 3.579239 4.107384 15 H 3.462684 2.191717 1.104499 2.188349 5.587585 16 H 3.863601 3.319454 2.225585 1.083048 5.736525 17 H 3.497044 2.132027 2.771781 3.950781 5.186684 18 H 2.800230 2.130838 3.500787 4.473506 3.856608 19 H 2.129905 2.809046 4.262613 4.795813 1.804253 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 C 4.236179 2.693621 0.000000 14 C 5.079821 4.689096 3.026823 0.000000 15 H 4.323258 4.851745 4.661753 2.663629 0.000000 16 H 2.601570 4.343950 5.086314 4.240607 2.462147 17 H 5.729451 5.614484 4.106399 1.079892 2.481489 18 H 5.703503 5.014063 2.818798 1.080679 3.744026 19 H 5.163905 3.775480 1.082038 2.822103 4.988127 16 17 18 19 16 H 0.000000 17 H 4.403098 0.000000 18 H 5.176583 1.801291 0.000000 19 H 5.709437 3.857632 2.241920 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 16 0 1.629880 0.257548 -0.297910 2 8 0 1.560083 1.515805 -1.026937 3 8 0 0.788905 -0.976903 -1.114206 4 6 0 -0.139615 -1.910895 0.862732 5 6 0 -0.459720 -1.404293 -0.528134 6 6 0 -1.376085 -0.189022 -0.408880 7 6 0 -0.851959 0.822207 0.542980 8 6 0 0.458297 0.401430 1.164211 9 6 0 0.349391 -0.986058 1.704309 10 1 0 -2.855667 -0.840235 -1.796979 11 1 0 -0.292875 -2.955437 1.087808 12 1 0 -0.820061 -2.180528 -1.232529 13 6 0 -2.509636 -0.086667 -1.103388 14 6 0 -1.442159 1.985797 0.827168 15 1 0 0.847544 1.136667 1.890729 16 1 0 0.657328 -1.171669 2.725933 17 1 0 -1.035344 2.709401 1.517867 18 1 0 -2.369535 2.308656 0.375944 19 1 0 -3.172470 0.766163 -1.039054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201247 0.9691569 ********************************************************************** 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 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.652713 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835805 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311786 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850329 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839298 Mulliken charges: 1 1 S 1.177460 2 O -0.652713 3 O -0.572395 4 C -0.250173 5 C 0.156561 6 C -0.047123 7 C 0.087706 8 C -0.414659 9 C -0.095680 10 H 0.156917 11 H 0.164195 12 H 0.148924 13 C -0.311786 14 C -0.360114 15 H 0.178923 16 H 0.149671 17 H 0.160813 18 H 0.162771 19 H 0.160702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177460 2 O -0.652713 3 O -0.572395 4 C -0.085979 5 C 0.305485 6 C -0.047123 7 C 0.087706 8 C -0.235736 9 C 0.053991 13 C 0.005833 14 C -0.036530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268313178D+02 E-N=-6.337255018474D+02 KE=-3.453672802900D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|RLJ15|05-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|S,1.6042578231,0.0764623598,-0.2335975872|O,1.718436 8701,1.4214587878,-0.7790430358|O,0.6281585776,-0.9093944047,-1.219885 6778|C,-0.4629611217,-1.9754485012,0.6010372636|C,-0.6797220439,-1.242 9311312,-0.7066529437|C,-1.430746792,0.0556608179,-0.4230160335|C,-0.8 013218356,0.8460799631,0.6643621862|C,0.4266629216,0.1719103374,1.2276 570715|C,0.1229640871,-1.249839022,1.5668971736|H,-2.9490402699,-0.193 2810647,-1.8970825382|H,-0.7578183628,-3.0111173609,0.6763051347|H,-1. 1219074376,-1.8589211858,-1.5151004373|C,-2.5237574552,0.4038757816,-1 .1025964144|C,-1.2399249099,2.027496677,1.105862137|H,0.8915595497,0.7 407409761,2.0524114433|H,0.3788895947,-1.6146175774,2.5540299173|H,-0. 7582808493,2.5875212328,1.8936174832|H,-2.1054948131,2.5308302181,0.69 92760349|H,-3.069913533,1.320501096,-0.9228231771||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0323589|RMSD=6.682e-009|RMSF=7.848e-006|Dipole=- 0.4067336,-0.7352952,1.2792588|PG=C01 [X(C8H8O2S1)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 05 10:02:57 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO PRODUCT MIN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.6042578231,0.0764623598,-0.2335975872 O,0,1.7184368701,1.4214587878,-0.7790430358 O,0,0.6281585776,-0.9093944047,-1.2198856778 C,0,-0.4629611217,-1.9754485012,0.6010372636 C,0,-0.6797220439,-1.2429311312,-0.7066529437 C,0,-1.430746792,0.0556608179,-0.4230160335 C,0,-0.8013218356,0.8460799631,0.6643621862 C,0,0.4266629216,0.1719103374,1.2276570715 C,0,0.1229640871,-1.249839022,1.5668971736 H,0,-2.9490402699,-0.1932810647,-1.8970825382 H,0,-0.7578183628,-3.0111173609,0.6763051347 H,0,-1.1219074376,-1.8589211858,-1.5151004373 C,0,-2.5237574552,0.4038757816,-1.1025964144 C,0,-1.2399249099,2.027496677,1.105862137 H,0,0.8915595497,0.7407409761,2.0524114433 H,0,0.3788895947,-1.6146175774,2.5540299173 H,0,-0.7582808493,2.5875212328,1.8936174832 H,0,-2.1054948131,2.5308302181,0.6992760349 H,0,-3.069913533,1.320501096,-0.9228231771 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4559 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7022 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.8791 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.444 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3426 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.0795 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5267 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4844 calculate D2E/DX2 analytically ! ! R11 R(6,13) 1.3333 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5099 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3353 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4929 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.1045 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.083 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.082 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0799 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.2816 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 107.0713 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 96.9288 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 116.5649 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 114.9744 calculate D2E/DX2 analytically ! ! A6 A(5,4,11) 119.0238 calculate D2E/DX2 analytically ! ! A7 A(9,4,11) 125.9837 calculate D2E/DX2 analytically ! ! A8 A(3,5,4) 106.7967 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 108.3675 calculate D2E/DX2 analytically ! ! A10 A(3,5,12) 103.3239 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A12 A(4,5,12) 114.714 calculate D2E/DX2 analytically ! ! A13 A(6,5,12) 114.3285 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 112.3607 calculate D2E/DX2 analytically ! ! A15 A(5,6,13) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 125.5855 calculate D2E/DX2 analytically ! ! A17 A(6,7,8) 112.3586 calculate D2E/DX2 analytically ! ! A18 A(6,7,14) 125.0336 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 122.6044 calculate D2E/DX2 analytically ! ! A20 A(1,8,7) 104.0188 calculate D2E/DX2 analytically ! ! A21 A(1,8,9) 104.8221 calculate D2E/DX2 analytically ! ! A22 A(1,8,15) 110.0632 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 110.1547 calculate D2E/DX2 analytically ! ! A24 A(7,8,15) 113.0138 calculate D2E/DX2 analytically ! ! A25 A(9,8,15) 113.9799 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 116.1033 calculate D2E/DX2 analytically ! ! A27 A(4,9,16) 125.2231 calculate D2E/DX2 analytically ! ! A28 A(8,9,16) 118.6726 calculate D2E/DX2 analytically ! ! A29 A(6,13,10) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(6,13,19) 123.3897 calculate D2E/DX2 analytically ! ! A31 A(10,13,19) 113.0464 calculate D2E/DX2 analytically ! ! A32 A(7,14,17) 123.6087 calculate D2E/DX2 analytically ! ! A33 A(7,14,18) 123.4198 calculate D2E/DX2 analytically ! ! A34 A(17,14,18) 112.9636 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -107.8349 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 3.554 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,7) 52.8889 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,9) 168.5742 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,15) -68.455 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) -61.9326 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 53.7526 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,15) 176.7235 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,4) -59.7406 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,6) 57.258 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,12) 178.9076 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,3) 63.5596 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -53.1872 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,12) 177.3835 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,3) -114.9857 calculate D2E/DX2 analytically ! ! D16 D(11,4,5,6) 128.2675 calculate D2E/DX2 analytically ! ! D17 D(11,4,5,12) -1.1618 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,8) 2.0802 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,16) -178.3099 calculate D2E/DX2 analytically ! ! D20 D(11,4,9,8) -179.4918 calculate D2E/DX2 analytically ! ! D21 D(11,4,9,16) 0.118 calculate D2E/DX2 analytically ! ! D22 D(3,5,6,7) -65.3136 calculate D2E/DX2 analytically ! ! D23 D(3,5,6,13) 114.5155 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,7) 50.4235 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,13) -129.7474 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,7) -179.9341 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,13) -0.105 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -0.1378 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,14) 179.2058 calculate D2E/DX2 analytically ! ! D30 D(13,6,7,8) -179.9597 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,14) -0.6161 calculate D2E/DX2 analytically ! ! D32 D(5,6,13,10) -0.4674 calculate D2E/DX2 analytically ! ! D33 D(5,6,13,19) -179.7087 calculate D2E/DX2 analytically ! ! D34 D(7,6,13,10) 179.3383 calculate D2E/DX2 analytically ! ! D35 D(7,6,13,19) 0.097 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,1) 61.8645 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -50.0059 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,15) -178.7808 calculate D2E/DX2 analytically ! ! D39 D(14,7,8,1) -117.4974 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,9) 130.6321 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,15) 1.8573 calculate D2E/DX2 analytically ! ! D42 D(6,7,14,17) -179.431 calculate D2E/DX2 analytically ! ! D43 D(6,7,14,18) -0.5217 calculate D2E/DX2 analytically ! ! D44 D(8,7,14,17) -0.1517 calculate D2E/DX2 analytically ! ! D45 D(8,7,14,18) 178.7576 calculate D2E/DX2 analytically ! ! D46 D(1,8,9,4) -60.6176 calculate D2E/DX2 analytically ! ! D47 D(1,8,9,16) 119.7456 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) 50.7314 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,16) -128.9053 calculate D2E/DX2 analytically ! ! D50 D(15,8,9,4) 178.9784 calculate D2E/DX2 analytically ! ! D51 D(15,8,9,16) -0.6584 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 16 0 1.604258 0.076462 -0.233598 2 8 0 1.718437 1.421459 -0.779043 3 8 0 0.628159 -0.909394 -1.219886 4 6 0 -0.462961 -1.975449 0.601037 5 6 0 -0.679722 -1.242931 -0.706653 6 6 0 -1.430747 0.055661 -0.423016 7 6 0 -0.801322 0.846080 0.664362 8 6 0 0.426663 0.171910 1.227657 9 6 0 0.122964 -1.249839 1.566897 10 1 0 -2.949040 -0.193281 -1.897083 11 1 0 -0.757818 -3.011117 0.676305 12 1 0 -1.121907 -1.858921 -1.515100 13 6 0 -2.523757 0.403876 -1.102596 14 6 0 -1.239925 2.027497 1.105862 15 1 0 0.891560 0.740741 2.052411 16 1 0 0.378890 -1.614618 2.554030 17 1 0 -0.758281 2.587521 1.893617 18 1 0 -2.105495 2.530830 0.699276 19 1 0 -3.069914 1.320501 -0.922823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455872 0.000000 3 O 1.702189 2.610733 0.000000 4 C 3.029909 4.266392 2.375452 0.000000 5 C 2.679766 3.585440 1.444024 1.514470 0.000000 6 C 3.040981 3.451017 2.409445 2.471983 1.526705 7 C 2.680570 2.960349 2.945419 2.842450 2.501687 8 C 1.879124 2.693863 2.683335 2.407329 2.639587 9 C 2.682366 3.896768 2.852592 1.342648 2.411096 10 H 4.855149 5.063866 3.710494 3.949343 2.769241 11 H 3.992552 5.281819 3.151779 1.079452 2.246142 12 H 3.580494 4.401162 2.012830 2.219421 1.108404 13 C 4.231178 4.374514 3.416579 3.579167 2.503839 14 C 3.700008 3.559783 4.186188 4.108782 3.780838 15 H 2.484963 3.027249 3.674269 3.364357 3.743837 16 H 3.483123 4.703352 3.847326 2.157103 3.448313 17 H 4.051179 3.825826 4.883087 4.751702 4.630329 18 H 4.544936 4.247186 4.794913 4.797303 4.272088 19 H 4.885749 4.791572 4.328558 4.470082 3.511542 6 7 8 9 10 6 C 0.000000 7 C 1.484362 0.000000 8 C 2.487611 1.509885 0.000000 9 C 2.842200 2.462062 1.492879 0.000000 10 H 2.130741 3.500566 4.614405 4.748966 0.000000 11 H 3.326630 3.857461 3.440734 2.161257 4.400452 12 H 2.225681 3.488533 3.747675 3.379260 2.501736 13 C 1.333325 2.506885 3.766812 4.106836 1.081050 14 C 2.502402 1.335305 2.497108 3.579239 4.107384 15 H 3.462684 2.191717 1.104499 2.188349 5.587585 16 H 3.863601 3.319454 2.225585 1.083048 5.736525 17 H 3.497044 2.132027 2.771781 3.950781 5.186684 18 H 2.800230 2.130838 3.500787 4.473506 3.856608 19 H 2.129905 2.809046 4.262613 4.795813 1.804253 11 12 13 14 15 11 H 0.000000 12 H 2.502474 0.000000 13 C 4.236179 2.693621 0.000000 14 C 5.079821 4.689096 3.026823 0.000000 15 H 4.323258 4.851745 4.661753 2.663629 0.000000 16 H 2.601570 4.343950 5.086314 4.240607 2.462147 17 H 5.729451 5.614484 4.106399 1.079892 2.481489 18 H 5.703503 5.014063 2.818798 1.080679 3.744026 19 H 5.163905 3.775480 1.082038 2.822103 4.988127 16 17 18 19 16 H 0.000000 17 H 4.403098 0.000000 18 H 5.176583 1.801291 0.000000 19 H 5.709437 3.857632 2.241920 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 16 0 1.629880 0.257548 -0.297910 2 8 0 1.560083 1.515805 -1.026937 3 8 0 0.788905 -0.976903 -1.114206 4 6 0 -0.139615 -1.910895 0.862732 5 6 0 -0.459720 -1.404293 -0.528134 6 6 0 -1.376085 -0.189022 -0.408880 7 6 0 -0.851959 0.822207 0.542980 8 6 0 0.458297 0.401430 1.164211 9 6 0 0.349391 -0.986058 1.704309 10 1 0 -2.855667 -0.840235 -1.796979 11 1 0 -0.292875 -2.955437 1.087808 12 1 0 -0.820061 -2.180528 -1.232529 13 6 0 -2.509636 -0.086667 -1.103388 14 6 0 -1.442159 1.985797 0.827168 15 1 0 0.847544 1.136667 1.890729 16 1 0 0.657328 -1.171669 2.725933 17 1 0 -1.035344 2.709401 1.517867 18 1 0 -2.369535 2.308656 0.375944 19 1 0 -3.172470 0.766163 -1.039054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572620 1.1201247 0.9691569 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 352.8268313178 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO PRODUCT MIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588812594E-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 S 4.822540 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.652713 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.572395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.095680 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.835805 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311786 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850329 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839187 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839298 Mulliken charges: 1 1 S 1.177460 2 O -0.652713 3 O -0.572395 4 C -0.250173 5 C 0.156561 6 C -0.047123 7 C 0.087706 8 C -0.414659 9 C -0.095680 10 H 0.156917 11 H 0.164195 12 H 0.148924 13 C -0.311786 14 C -0.360114 15 H 0.178923 16 H 0.149671 17 H 0.160813 18 H 0.162771 19 H 0.160702 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.177460 2 O -0.652713 3 O -0.572395 4 C -0.085979 5 C 0.305485 6 C -0.047123 7 C 0.087706 8 C -0.235736 9 C 0.053991 13 C 0.005833 14 C -0.036530 APT charges: 1 1 S 1.409616 2 O -0.714674 3 O -0.772970 4 C -0.365460 5 C 0.368577 6 C -0.046814 7 C 0.177798 8 C -0.547229 9 C -0.051666 10 H 0.202104 11 H 0.202666 12 H 0.104675 13 C -0.393365 14 C -0.468797 15 H 0.170822 16 H 0.173206 17 H 0.205941 18 H 0.175469 19 H 0.170109 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.409616 2 O -0.714674 3 O -0.772970 4 C -0.162794 5 C 0.473252 6 C -0.046814 7 C 0.177798 8 C -0.376407 9 C 0.121540 13 C -0.021153 14 C -0.087387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268313178D+02 E-N=-6.337255018908D+02 KE=-3.453672803086D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 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 --- -1.5151 -0.7617 -0.0913 0.1476 0.2632 0.7325 Low frequencies --- 55.6703 111.0945 177.5278 Diagonal vibrational polarizability: 31.2514105 11.5906366 24.4037623 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 -- 55.6703 111.0945 177.5278 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 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 2 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 3 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 4 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 5 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 6 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 7 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 8 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 9 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 10 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 11 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 12 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 13 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 14 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 15 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 16 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 17 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 18 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 19 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 4 5 6 A A A Frequencies -- 226.3985 293.3062 302.7520 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 0.01 0.05 -0.01 2 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 0.07 0.05 -0.01 3 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 0.06 -0.09 0.15 4 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 -0.02 -0.05 0.00 5 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 -0.05 -0.03 0.01 6 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 -0.03 -0.03 -0.01 7 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 -0.05 0.00 8 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 -0.01 -0.01 9 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 0.13 -0.06 -0.07 10 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 -0.27 0.37 0.03 11 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 -0.01 -0.05 0.01 12 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 -0.01 -0.01 -0.03 13 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 -0.06 0.22 0.09 14 6 -0.01 0.08 -0.09 0.18 -0.01 0.07 -0.13 -0.08 -0.15 15 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 -0.05 -0.02 0.03 16 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 0.32 -0.10 -0.13 17 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 -0.28 0.04 -0.20 18 1 0.06 0.11 -0.21 0.20 0.16 0.16 -0.14 -0.24 -0.26 19 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 0.10 0.35 0.25 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 2 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 3 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 6 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 7 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 8 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 -0.06 0.02 -0.06 9 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 10 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 11 1 0.13 0.01 -0.07 -0.51 0.18 0.21 0.30 -0.02 0.03 12 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 13 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 14 6 0.05 0.08 0.09 0.02 -0.19 -0.07 0.14 -0.05 0.08 15 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 -0.13 0.10 -0.09 16 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 17 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 19 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 0.27 0.14 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.03 -0.05 0.09 0.01 -0.02 -0.04 0.03 0.10 2 8 -0.05 0.01 0.02 -0.03 0.01 -0.01 -0.01 -0.01 0.03 3 8 0.07 0.00 0.05 -0.08 0.06 0.11 -0.05 -0.03 -0.04 4 6 0.03 -0.03 -0.04 0.11 -0.17 -0.02 -0.09 -0.08 -0.03 5 6 0.01 0.04 0.00 -0.07 -0.02 0.10 0.01 -0.16 -0.05 6 6 -0.15 -0.08 0.17 -0.01 0.05 0.01 0.08 -0.11 0.12 7 6 -0.15 -0.05 0.14 0.08 0.13 -0.12 0.02 0.09 -0.05 8 6 -0.02 0.00 -0.08 -0.01 -0.05 -0.05 0.04 0.10 -0.14 9 6 -0.09 0.03 -0.02 -0.12 -0.05 -0.02 0.00 0.05 -0.21 10 1 0.23 0.23 -0.39 -0.19 -0.27 0.36 0.02 -0.01 0.14 11 1 0.11 -0.04 -0.07 0.44 -0.24 -0.13 -0.24 -0.01 0.19 12 1 0.05 0.09 -0.08 -0.07 0.05 0.03 -0.02 -0.10 -0.08 13 6 -0.01 0.03 -0.05 0.00 -0.01 0.00 0.14 0.00 0.07 14 6 -0.01 0.07 -0.01 -0.06 0.03 0.02 -0.01 0.05 0.03 15 1 0.04 0.02 -0.13 -0.01 -0.11 0.02 0.01 0.04 -0.04 16 1 -0.24 0.09 0.03 -0.20 0.02 0.02 0.02 0.13 -0.20 17 1 0.28 0.29 -0.42 -0.18 -0.01 0.13 0.24 0.22 -0.28 18 1 -0.18 -0.05 0.24 -0.09 -0.04 0.03 -0.28 -0.13 0.45 19 1 -0.12 -0.06 0.09 0.18 0.16 -0.40 0.31 0.14 -0.04 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1198 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.01 2 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 3 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 0.06 -0.01 -0.03 4 6 0.07 0.08 -0.11 0.00 -0.03 0.07 -0.02 0.06 -0.02 5 6 -0.10 0.04 -0.06 0.06 0.06 0.05 0.02 0.03 -0.03 6 6 -0.05 0.03 0.02 0.01 0.07 -0.07 -0.05 -0.03 0.04 7 6 0.15 -0.05 0.00 0.00 0.05 -0.06 -0.03 -0.03 0.05 8 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 -0.02 0.00 0.04 9 6 -0.06 0.06 0.00 0.04 -0.09 0.10 0.02 0.00 0.02 10 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 -0.34 -0.29 0.47 11 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 -0.11 0.07 -0.03 12 1 -0.13 0.06 -0.07 0.01 0.02 0.12 0.05 0.04 -0.05 13 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 14 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.01 0.00 0.00 15 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 0.02 0.02 16 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 0.02 -0.05 0.01 17 1 0.16 0.16 -0.39 0.28 0.29 -0.45 0.07 0.05 -0.10 18 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 -0.02 -0.02 0.04 19 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 0.34 0.32 -0.54 16 17 18 A A A Frequencies -- 630.4326 698.0354 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8101 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 2 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 3 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 4 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 5 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 7 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 8 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 9 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 10 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 11 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 12 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 13 6 0.06 -0.01 0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 14 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 15 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 16 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 17 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 18 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 19 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 7 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 8 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 9 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 10 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 11 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 12 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 13 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 14 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 15 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 16 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 17 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 18 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 0.03 0.02 -0.02 4 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 -0.12 0.04 0.05 5 6 0.02 0.15 0.09 0.00 -0.05 -0.01 -0.02 -0.02 0.00 6 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 7 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 8 6 0.08 0.05 0.03 0.12 0.02 0.05 -0.06 -0.02 -0.01 9 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 0.14 -0.02 -0.05 10 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 0.06 -0.02 0.01 11 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 0.53 -0.09 -0.12 12 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 0.05 -0.03 -0.01 13 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 0.01 0.01 0.01 14 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 0.04 0.01 0.03 15 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 -0.26 0.00 0.09 16 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 -0.63 0.19 0.23 17 1 0.11 -0.10 0.02 0.37 -0.33 0.06 -0.14 0.13 -0.02 18 1 -0.01 0.18 0.08 -0.05 0.52 0.26 0.01 -0.19 -0.09 19 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 -0.02 -0.01 -0.03 25 26 27 A A A Frequencies -- 1029.6130 1035.9535 1042.0023 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1391 66.3683 132.8056 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 2 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 3 8 0.02 0.01 -0.01 0.20 0.08 -0.08 -0.04 -0.01 0.02 4 6 0.01 0.01 0.00 0.05 0.00 -0.01 -0.01 0.02 -0.01 5 6 -0.03 -0.01 0.01 -0.29 -0.08 0.07 0.06 0.01 0.01 6 6 -0.01 -0.01 0.02 0.03 0.06 -0.01 0.02 0.01 -0.04 7 6 0.03 0.03 -0.04 0.02 0.00 0.02 0.00 0.01 -0.01 8 6 0.01 -0.01 -0.01 -0.04 -0.06 0.01 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 -0.01 10 1 -0.10 -0.07 0.13 0.01 0.26 -0.33 0.37 0.26 -0.45 11 1 -0.01 0.01 0.04 -0.08 0.11 0.44 0.01 -0.01 -0.12 12 1 -0.03 0.01 0.00 -0.45 0.13 -0.01 0.10 -0.11 0.11 13 6 0.03 0.02 -0.04 -0.02 -0.10 0.04 -0.08 -0.05 0.12 14 6 -0.09 -0.07 0.12 -0.01 -0.02 -0.03 -0.02 -0.02 0.04 15 1 -0.05 -0.04 0.06 0.15 -0.06 -0.09 -0.06 -0.03 0.06 16 1 0.01 0.00 0.00 -0.09 0.04 0.03 0.02 -0.05 -0.03 17 1 0.34 0.28 -0.50 0.09 -0.10 0.02 0.08 0.11 -0.15 18 1 0.34 0.30 -0.49 -0.03 0.05 0.08 0.10 0.07 -0.16 19 1 -0.08 -0.08 0.15 0.32 0.20 -0.06 0.28 0.27 -0.52 28 29 30 A A A Frequencies -- 1060.8693 1074.0076 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5109 138.7821 118.8288 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.05 -0.02 0.00 -0.09 0.06 0.01 0.09 -0.04 2 8 0.00 -0.10 0.05 -0.01 0.17 -0.10 0.00 -0.15 0.09 3 8 0.03 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 4 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 -0.01 -0.04 -0.01 5 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 -0.03 -0.02 0.02 6 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 0.01 -0.01 -0.01 7 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 -0.03 8 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 -0.06 0.06 0.04 9 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 0.03 -0.04 0.03 10 1 0.01 -0.08 0.10 0.10 -0.08 0.08 0.05 -0.01 -0.01 11 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 -0.11 -0.06 -0.20 12 1 0.02 -0.44 0.60 0.10 -0.26 0.33 -0.11 0.02 0.03 13 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 0.01 0.01 14 6 0.00 0.01 -0.01 0.03 0.01 0.02 0.01 -0.01 0.03 15 1 -0.05 -0.35 0.27 0.24 0.34 -0.42 0.45 0.43 -0.64 16 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 -0.11 -0.17 0.04 17 1 -0.02 -0.03 0.04 -0.10 0.09 0.00 0.01 0.08 -0.08 18 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 0.05 -0.06 -0.09 19 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 -0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1118.4907 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3550 3.5693 6.1178 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 3 8 -0.06 -0.03 0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.01 4 6 0.00 0.04 0.00 -0.01 0.02 -0.02 0.01 0.00 -0.02 5 6 0.08 0.03 -0.01 0.06 -0.01 0.03 -0.03 -0.01 0.01 6 6 -0.01 0.02 0.01 0.00 0.02 0.01 -0.03 0.12 0.05 7 6 0.04 0.02 0.00 -0.05 -0.01 -0.04 0.09 0.02 0.07 8 6 -0.14 -0.10 0.06 0.05 -0.03 -0.01 -0.04 0.00 -0.04 9 6 0.02 0.06 -0.08 -0.01 0.01 0.00 0.00 -0.02 0.00 10 1 -0.04 0.03 -0.03 -0.01 0.01 -0.01 -0.15 0.08 -0.05 11 1 0.17 0.10 0.39 0.22 0.09 0.51 0.01 0.01 0.09 12 1 0.16 0.04 -0.08 -0.12 0.30 -0.22 0.70 -0.30 -0.05 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 14 6 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.02 -0.03 -0.03 15 1 0.73 -0.29 -0.21 -0.22 0.21 -0.10 -0.32 0.31 -0.18 16 1 -0.09 0.08 -0.03 -0.12 -0.62 -0.08 -0.04 -0.10 0.00 17 1 0.12 -0.07 -0.03 -0.06 0.06 -0.01 0.15 -0.14 0.01 18 1 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.10 0.06 19 1 0.03 0.02 0.01 0.01 0.01 0.01 0.12 0.06 0.12 34 35 36 A A A Frequencies -- 1198.6419 1225.2984 1258.0411 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4610 13.9249 41.9386 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 3 8 0.01 0.04 0.04 0.01 -0.01 0.00 0.01 0.01 0.00 4 6 -0.03 -0.02 0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 6 0.10 -0.02 -0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 -0.03 0.06 0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 7 6 0.04 0.01 0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 8 6 -0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 9 6 0.00 -0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 10 1 -0.14 0.07 -0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 11 1 0.11 -0.01 0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 12 1 -0.61 -0.29 0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 13 6 -0.01 -0.02 -0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 14 6 -0.01 -0.02 -0.02 0.02 0.02 0.02 0.02 -0.02 0.00 15 1 -0.13 0.22 -0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 16 1 0.03 0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 17 1 0.07 -0.07 0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 18 1 0.00 0.05 0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 0.03 0.02 0.01 0.10 0.05 0.05 0.02 0.01 0.01 37 38 39 A A A Frequencies -- 1311.3357 1312.7010 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 18.1644 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.05 -0.04 0.18 0.00 0.01 -0.02 0.00 -0.01 0.01 5 6 -0.03 0.01 -0.09 -0.02 0.08 0.03 -0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.06 -0.20 -0.08 0.04 -0.02 0.01 7 6 0.03 0.00 0.02 0.18 0.03 0.14 -0.04 0.03 -0.01 8 6 -0.01 -0.13 0.02 -0.09 0.04 -0.08 0.03 -0.03 0.02 9 6 0.02 0.20 -0.07 0.00 -0.03 0.01 0.00 0.01 -0.01 10 1 -0.04 0.02 -0.01 -0.24 0.17 -0.06 -0.38 0.29 -0.08 11 1 -0.22 -0.13 -0.59 0.05 0.05 0.20 -0.01 0.00 0.00 12 1 -0.04 -0.01 -0.02 -0.14 0.15 -0.02 0.06 -0.04 0.02 13 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 0.00 0.03 14 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.05 0.01 15 1 -0.09 0.03 -0.06 -0.16 0.07 -0.04 -0.05 0.07 -0.04 16 1 -0.18 -0.60 -0.12 -0.05 -0.11 0.00 0.01 0.03 0.00 17 1 -0.08 0.06 -0.03 -0.14 0.11 -0.03 0.39 -0.27 0.10 18 1 0.00 0.15 0.10 0.03 0.42 0.26 -0.05 -0.43 -0.28 19 1 -0.01 -0.02 -0.03 -0.37 -0.26 -0.41 -0.28 -0.23 -0.33 40 41 42 A A A Frequencies -- 1350.8160 1736.9562 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.21 0.37 0.40 0.00 0.01 0.00 5 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 -0.02 0.00 -0.01 6 6 0.01 0.09 0.07 0.00 0.01 0.00 0.25 -0.07 0.12 7 6 -0.07 -0.06 -0.08 0.00 -0.01 -0.01 -0.29 0.54 0.12 8 6 0.01 0.02 0.01 0.02 0.03 0.03 0.04 -0.03 0.01 9 6 0.00 -0.01 0.01 -0.21 -0.44 -0.33 0.00 -0.02 0.00 10 1 -0.42 0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 11 1 0.00 0.00 0.00 0.03 0.30 -0.12 0.00 0.01 0.00 12 1 0.13 -0.10 0.03 -0.02 0.16 -0.15 0.02 -0.04 -0.01 13 6 0.06 -0.02 0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 14 6 0.05 -0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 15 1 0.14 -0.11 0.06 -0.03 0.16 -0.17 -0.09 0.07 -0.03 16 1 0.02 0.04 0.01 -0.06 0.11 -0.29 0.00 0.01 0.01 17 1 -0.44 0.30 -0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 18 1 0.05 0.32 0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 19 1 -0.21 -0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 0.01 43 44 45 A A A Frequencies -- 1803.4506 2705.5046 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9287 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 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 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 11 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 12 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 13 6 -0.42 0.03 -0.26 0.00 0.01 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 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 16 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 17 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8731 75.9153 100.4167 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 10 1 0.25 0.43 0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 12 1 0.03 0.07 0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 13 6 0.02 -0.08 -0.04 0.00 0.01 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 0.06 0.06 0.10 0.18 0.18 0.03 0.06 0.06 16 1 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 17 1 0.03 0.07 0.06 0.20 0.45 0.40 0.00 0.00 0.00 18 1 0.11 -0.04 0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 19 1 -0.47 0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0166 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4945 169.4836 124.1998 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 11 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 12 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 13 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 15 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 16 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 0.02 -0.01 0.05 17 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 18 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 19 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 -0.19 0.24 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 1 and mass 1.00783 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 -- 1329.692581611.196641862.17644 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -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 1.12012 0.96916 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 1490.50 1499.21 1526.35 1545.26 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 0.143948D-45 -45.841793 -105.554630 Total V=0 0.104883D+17 16.020703 36.889032 Vib (Bot) 0.235172D-59 -59.628614 -137.299958 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 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 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143704 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240977D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 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 0.047302 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 16 0.000001277 -0.000027978 -0.000014339 2 8 0.000002785 0.000025773 -0.000002071 3 8 0.000019402 0.000001653 0.000000466 4 6 0.000001552 0.000006362 -0.000008031 5 6 -0.000015773 -0.000003764 0.000016759 6 6 -0.000002493 0.000003408 0.000001024 7 6 -0.000008740 0.000005729 -0.000013552 8 6 -0.000001872 -0.000008599 0.000015816 9 6 0.000003633 0.000006919 0.000001635 10 1 0.000000911 0.000000009 -0.000000062 11 1 0.000000980 -0.000003435 0.000001090 12 1 -0.000000797 -0.000001380 -0.000002754 13 6 -0.000002580 -0.000000416 0.000005096 14 6 0.000003905 -0.000002402 -0.000001051 15 1 -0.000002386 -0.000000549 0.000000817 16 1 -0.000000856 -0.000000528 -0.000000478 17 1 -0.000001500 -0.000001311 0.000001397 18 1 -0.000000720 -0.000000680 0.000000258 19 1 0.000003272 0.000001191 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027978 RMS 0.000007848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024805 RMS 0.000003964 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 0.05752 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 0.28592 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= 65.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014757 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 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R2 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R3 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R4 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R5 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R6 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R7 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R8 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R9 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R10 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R11 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R12 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R13 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R14 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R15 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R16 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R20 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 A1 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A2 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A3 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A4 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A5 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A6 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A7 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A8 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A9 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A10 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A11 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A12 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A13 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A14 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A17 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A18 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A19 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A20 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A21 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A22 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A23 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A24 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A25 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A26 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A27 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A28 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A32 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A33 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 -1.88207 0.00001 0.00000 0.00024 0.00024 -1.88183 D2 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D3 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D4 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D5 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D6 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D7 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D8 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D9 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D10 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D11 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D12 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D13 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D14 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D15 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D16 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D17 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D18 0.03631 0.00000 0.00000 0.00000 0.00000 0.03630 D19 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D20 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D21 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D22 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D23 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D24 0.88006 0.00000 0.00000 -0.00016 -0.00016 0.87990 D25 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D26 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D27 -0.00183 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D28 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D29 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D30 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D31 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D32 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D33 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D34 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D35 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D36 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D37 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D38 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D39 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D40 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D41 0.03242 0.00000 0.00000 -0.00019 -0.00019 0.03223 D42 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D43 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D44 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D45 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D46 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D47 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D48 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D49 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D50 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D51 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.481700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4559 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7022 -DE/DX = 0.0 ! ! R3 R(1,8) 1.8791 -DE/DX = 0.0 ! ! R4 R(3,5) 1.444 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3426 -DE/DX = 0.0 ! ! R7 R(4,11) 1.0795 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5267 -DE/DX = 0.0 ! ! R9 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4844 -DE/DX = 0.0 ! ! R11 R(6,13) 1.3333 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5099 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3353 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4929 -DE/DX = 0.0 ! ! R15 R(8,15) 1.1045 -DE/DX = 0.0 ! ! R16 R(9,16) 1.083 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0811 -DE/DX = 0.0 ! ! R18 R(13,19) 1.082 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0799 -DE/DX = 0.0 ! ! R20 R(14,18) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.2816 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.0713 -DE/DX = 0.0 ! ! A3 A(3,1,8) 96.9288 -DE/DX = 0.0 ! ! A4 A(1,3,5) 116.5649 -DE/DX = 0.0 ! ! A5 A(5,4,9) 114.9744 -DE/DX = 0.0 ! ! A6 A(5,4,11) 119.0238 -DE/DX = 0.0 ! ! A7 A(9,4,11) 125.9837 -DE/DX = 0.0 ! ! A8 A(3,5,4) 106.7967 -DE/DX = 0.0 ! ! A9 A(3,5,6) 108.3675 -DE/DX = 0.0 ! ! A10 A(3,5,12) 103.3239 -DE/DX = 0.0 ! ! A11 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A12 A(4,5,12) 114.714 -DE/DX = 0.0 ! ! A13 A(6,5,12) 114.3285 -DE/DX = 0.0 ! ! A14 A(5,6,7) 112.3607 -DE/DX = 0.0 ! ! A15 A(5,6,13) 122.0535 -DE/DX = 0.0 ! ! A16 A(7,6,13) 125.5855 -DE/DX = 0.0 ! ! A17 A(6,7,8) 112.3586 -DE/DX = 0.0 ! ! A18 A(6,7,14) 125.0336 -DE/DX = 0.0 ! ! A19 A(8,7,14) 122.6044 -DE/DX = 0.0 ! ! A20 A(1,8,7) 104.0188 -DE/DX = 0.0 ! ! A21 A(1,8,9) 104.8221 -DE/DX = 0.0 ! ! A22 A(1,8,15) 110.0632 -DE/DX = 0.0 ! ! A23 A(7,8,9) 110.1547 -DE/DX = 0.0 ! ! A24 A(7,8,15) 113.0138 -DE/DX = 0.0 ! ! A25 A(9,8,15) 113.9799 -DE/DX = 0.0 ! ! A26 A(4,9,8) 116.1033 -DE/DX = 0.0 ! ! A27 A(4,9,16) 125.2231 -DE/DX = 0.0 ! ! A28 A(8,9,16) 118.6726 -DE/DX = 0.0 ! ! A29 A(6,13,10) 123.5601 -DE/DX = 0.0 ! ! A30 A(6,13,19) 123.3897 -DE/DX = 0.0 ! ! A31 A(10,13,19) 113.0464 -DE/DX = 0.0 ! ! A32 A(7,14,17) 123.6087 -DE/DX = 0.0 ! ! A33 A(7,14,18) 123.4198 -DE/DX = 0.0 ! ! A34 A(17,14,18) 112.9636 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -107.8349 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 3.554 -DE/DX = 0.0 ! ! D3 D(2,1,8,7) 52.8889 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) 168.5742 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) -68.455 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -61.9326 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 53.7526 -DE/DX = 0.0 ! ! D8 D(3,1,8,15) 176.7235 -DE/DX = 0.0 ! ! D9 D(1,3,5,4) -59.7406 -DE/DX = 0.0 ! ! D10 D(1,3,5,6) 57.258 -DE/DX = 0.0 ! ! D11 D(1,3,5,12) 178.9076 -DE/DX = 0.0 ! ! D12 D(9,4,5,3) 63.5596 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -53.1872 -DE/DX = 0.0 ! ! D14 D(9,4,5,12) 177.3835 -DE/DX = 0.0 ! ! D15 D(11,4,5,3) -114.9857 -DE/DX = 0.0 ! ! D16 D(11,4,5,6) 128.2675 -DE/DX = 0.0 ! ! D17 D(11,4,5,12) -1.1618 -DE/DX = 0.0 ! ! D18 D(5,4,9,8) 2.0802 -DE/DX = 0.0 ! ! D19 D(5,4,9,16) -178.3099 -DE/DX = 0.0 ! ! D20 D(11,4,9,8) -179.4918 -DE/DX = 0.0 ! ! D21 D(11,4,9,16) 0.118 -DE/DX = 0.0 ! ! D22 D(3,5,6,7) -65.3136 -DE/DX = 0.0 ! ! D23 D(3,5,6,13) 114.5155 -DE/DX = 0.0 ! ! D24 D(4,5,6,7) 50.4235 -DE/DX = 0.0 ! ! D25 D(4,5,6,13) -129.7474 -DE/DX = 0.0 ! ! D26 D(12,5,6,7) -179.9341 -DE/DX = 0.0 ! ! D27 D(12,5,6,13) -0.105 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -0.1378 -DE/DX = 0.0 ! ! D29 D(5,6,7,14) 179.2058 -DE/DX = 0.0 ! ! D30 D(13,6,7,8) -179.9597 -DE/DX = 0.0 ! ! D31 D(13,6,7,14) -0.6161 -DE/DX = 0.0 ! ! D32 D(5,6,13,10) -0.4674 -DE/DX = 0.0 ! ! D33 D(5,6,13,19) -179.7087 -DE/DX = 0.0 ! ! D34 D(7,6,13,10) 179.3383 -DE/DX = 0.0 ! ! D35 D(7,6,13,19) 0.097 -DE/DX = 0.0 ! ! D36 D(6,7,8,1) 61.8645 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -50.0059 -DE/DX = 0.0 ! ! D38 D(6,7,8,15) -178.7808 -DE/DX = 0.0 ! ! D39 D(14,7,8,1) -117.4974 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 130.6321 -DE/DX = 0.0 ! ! D41 D(14,7,8,15) 1.8573 -DE/DX = 0.0 ! ! D42 D(6,7,14,17) -179.431 -DE/DX = 0.0 ! ! D43 D(6,7,14,18) -0.5217 -DE/DX = 0.0 ! ! D44 D(8,7,14,17) -0.1517 -DE/DX = 0.0 ! ! D45 D(8,7,14,18) 178.7576 -DE/DX = 0.0 ! ! D46 D(1,8,9,4) -60.6176 -DE/DX = 0.0 ! ! D47 D(1,8,9,16) 119.7456 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) 50.7314 -DE/DX = 0.0 ! ! D49 D(7,8,9,16) -128.9053 -DE/DX = 0.0 ! ! D50 D(15,8,9,4) 178.9784 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 05 10:03:05 2017.