Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16400. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.2233 0.07357 -1.4673 C -3.77752 0.07357 -1.4673 C -3.07883 1.26401 -1.4673 C -3.80532 2.4665 -1.46717 C -5.19529 2.46649 -1.46705 C -5.92184 1.26403 -1.46705 H -1.98004 1.28054 -1.46745 H -3.25936 3.42174 -1.46715 H -5.74129 3.4217 -1.46682 H -7.0206 1.28073 -1.46685 S -4.39744 -2.09995 -1.99397 O -4.3446 -3.04653 -3.36878 O -4.8909 -2.74155 -0.58346 C -3.35054 -1.31999 -1.46744 H -2.8029 -1.62043 -2.3362 H -2.73904 -1.44725 -0.59867 C -5.6503 -1.32015 -1.46753 H -6.33977 -1.2366 -0.65356 H -6.11985 -1.83172 -2.28161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,17) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,14) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,7) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,8) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.0989 estimate D2E/DX2 ! ! R13 R(11,12) 1.67 estimate D2E/DX2 ! ! R14 R(11,13) 1.6263 estimate D2E/DX2 ! ! R15 R(11,14) 1.4077 estimate D2E/DX2 ! ! R16 R(11,17) 1.5668 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,17) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,17) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,14) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,14) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,10) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.2702 estimate D2E/DX2 ! ! A19 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(12,11,14) 126.7587 estimate D2E/DX2 ! ! A21 A(12,11,17) 125.7331 estimate D2E/DX2 ! ! A22 A(13,11,14) 96.883 estimate D2E/DX2 ! ! A23 A(13,11,17) 70.2633 estimate D2E/DX2 ! ! A24 A(14,11,17) 101.1426 estimate D2E/DX2 ! ! A25 A(2,14,11) 108.1756 estimate D2E/DX2 ! ! A26 A(2,14,15) 114.7386 estimate D2E/DX2 ! ! A27 A(2,14,16) 106.3234 estimate D2E/DX2 ! ! A28 A(11,14,15) 85.4907 estimate D2E/DX2 ! ! A29 A(11,14,16) 131.5155 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(1,17,11) 103.9856 estimate D2E/DX2 ! ! A32 A(1,17,18) 96.5447 estimate D2E/DX2 ! ! A33 A(1,17,19) 125.8596 estimate D2E/DX2 ! ! A34 A(11,17,18) 144.068 estimate D2E/DX2 ! ! A35 A(11,17,19) 81.797 estimate D2E/DX2 ! ! A36 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 179.9938 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(17,1,2,14) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9879 estimate D2E/DX2 ! ! D7 D(17,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(17,1,6,10) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,17,11) -20.2536 estimate D2E/DX2 ! ! D10 D(2,1,17,18) 130.0309 estimate D2E/DX2 ! ! D11 D(2,1,17,19) -110.1731 estimate D2E/DX2 ! ! D12 D(6,1,17,11) 159.7495 estimate D2E/DX2 ! ! D13 D(6,1,17,18) -49.966 estimate D2E/DX2 ! ! D14 D(6,1,17,19) 69.83 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.991 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(14,2,3,7) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,14,11) 23.18 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 116.6292 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -122.2147 estimate D2E/DX2 ! ! D22 D(3,2,14,11) -156.8131 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -63.3639 estimate D2E/DX2 ! ! D24 D(3,2,14,16) 57.7922 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 179.9989 estimate D2E/DX2 ! ! D27 D(7,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9918 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9934 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0022 estimate D2E/DX2 ! ! D37 D(12,11,14,2) 118.6216 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 4.0437 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -108.0883 estimate D2E/DX2 ! ! D40 D(13,11,14,2) -105.4235 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 139.9986 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 27.8666 estimate D2E/DX2 ! ! D43 D(17,11,14,2) -34.2624 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -148.8404 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 99.0276 estimate D2E/DX2 ! ! D46 D(12,11,17,1) -119.8178 estimate D2E/DX2 ! ! D47 D(12,11,17,18) 117.238 estimate D2E/DX2 ! ! D48 D(12,11,17,19) 5.2142 estimate D2E/DX2 ! ! D49 D(13,11,17,1) 126.8365 estimate D2E/DX2 ! ! D50 D(13,11,17,18) 3.8922 estimate D2E/DX2 ! ! D51 D(13,11,17,19) -108.1315 estimate D2E/DX2 ! ! D52 D(14,11,17,1) 33.4481 estimate D2E/DX2 ! ! D53 D(14,11,17,18) -89.4961 estimate D2E/DX2 ! ! D54 D(14,11,17,19) 158.4801 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.223297 0.073567 -1.467302 2 6 0 -3.777518 0.073567 -1.467302 3 6 0 -3.078830 1.264007 -1.467302 4 6 0 -3.805325 2.466495 -1.467172 5 6 0 -5.195288 2.466494 -1.467055 6 6 0 -5.921838 1.264029 -1.467050 7 1 0 -1.980043 1.280540 -1.467449 8 1 0 -3.259358 3.421737 -1.467152 9 1 0 -5.741293 3.421703 -1.466817 10 1 0 -7.020600 1.280731 -1.466848 11 16 0 -4.397444 -2.099948 -1.993972 12 8 0 -4.344602 -3.046534 -3.368775 13 8 0 -4.890902 -2.741551 -0.583457 14 6 0 -3.350541 -1.319992 -1.467445 15 1 0 -2.802899 -1.620427 -2.336195 16 1 0 -2.739041 -1.447253 -0.598668 17 6 0 -5.650301 -1.320152 -1.467532 18 1 0 -6.339771 -1.236599 -0.653560 19 1 0 -6.119853 -1.831723 -2.281605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 H 3.460561 2.165110 1.098911 2.176728 3.426994 8 H 3.881662 3.388028 2.165269 1.100258 2.158776 9 H 3.387969 3.881550 3.427005 2.158795 1.100248 10 H 2.165073 3.460466 3.941806 3.426956 2.176648 11 S 2.384027 2.320746 3.651345 4.634709 4.665468 12 O 3.758023 3.697596 4.878375 5.856655 5.893529 13 O 2.969270 3.153680 4.484338 5.392882 5.291232 14 C 2.334357 1.457503 2.598245 3.813701 4.211955 15 H 3.079435 2.138802 3.025075 4.296859 4.814754 16 H 3.039563 2.036137 2.867213 4.148335 4.701559 17 C 1.457664 2.334474 3.645592 4.212200 3.813886 18 H 1.904003 2.990628 4.189146 4.560514 3.960368 19 H 2.257661 3.127260 4.415253 4.949245 4.471352 6 7 8 9 10 6 C 0.000000 7 H 3.941830 0.000000 8 H 3.427025 2.494268 0.000000 9 H 2.165214 4.328000 2.481935 0.000000 10 H 1.098889 5.040557 4.327915 2.494070 0.000000 11 S 3.730652 4.189124 5.662313 5.707229 4.311357 12 O 4.968419 5.284861 6.828796 6.885222 5.431714 13 O 4.229449 5.042992 6.436535 6.284043 4.636243 14 C 3.645371 2.939563 4.742606 5.310308 4.498121 15 H 4.336275 3.138061 5.136829 5.900259 5.192445 16 H 4.270285 2.961708 4.973134 5.785666 5.150474 17 C 2.598408 4.498266 5.310567 4.742728 2.939781 18 H 2.662626 5.099572 5.643667 4.766482 2.731651 19 H 3.207241 5.242811 6.036937 5.329698 3.341040 11 12 13 14 15 11 S 0.000000 12 O 1.670000 0.000000 13 O 1.626256 2.854725 0.000000 14 C 1.407683 2.753936 2.274858 0.000000 15 H 1.699892 2.340267 2.947672 1.070000 0.000000 16 H 2.263445 3.578969 2.511164 1.070000 1.747303 17 C 1.566803 2.880967 1.838111 2.299760 2.992063 18 H 2.512908 3.824781 2.090219 3.099171 3.935486 19 H 1.766740 2.410232 2.285129 2.931521 3.324125 16 17 18 19 16 H 0.000000 17 C 3.040808 0.000000 18 H 3.607304 1.070000 0.000000 19 H 3.796048 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623186 0.729710 -0.017298 2 6 0 -0.625286 -0.703696 -0.206035 3 6 0 -1.807721 -1.413796 -0.152013 4 6 0 -3.000058 -0.711069 0.089400 5 6 0 -2.998052 0.667013 0.270736 6 6 0 -1.803644 1.404913 0.218879 7 1 0 -1.825706 -2.503439 -0.293291 8 1 0 -3.948857 -1.266317 0.134646 9 1 0 -3.945259 1.194420 0.458313 10 1 0 -1.818648 2.494053 0.364154 11 16 0 1.597368 -0.125646 0.127923 12 8 0 2.705615 -0.342563 1.358222 13 8 0 2.061529 0.555950 -1.273751 14 6 0 0.757111 -1.106678 -0.431645 15 1 0 1.161211 -1.757948 0.314982 16 1 0 0.775781 -1.598377 -1.381794 17 6 0 0.760621 1.173391 -0.131360 18 1 0 0.578698 1.961338 -0.832034 19 1 0 1.369016 1.540787 0.668500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5028153 0.7322816 0.6618595 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 348.3932946008 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) = 0.316086351720 A.U. after 24 cycles NFock= 23 Conv=0.65D-08 -V/T= 1.0092 ********************************************************************** 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 -- -1.32445 -1.12564 -1.06897 -1.00054 -0.97491 Alpha occ. eigenvalues -- -0.93516 -0.86817 -0.81175 -0.79078 -0.75420 Alpha occ. eigenvalues -- -0.67209 -0.64896 -0.63672 -0.60345 -0.58566 Alpha occ. eigenvalues -- -0.56338 -0.54991 -0.53771 -0.50527 -0.50072 Alpha occ. eigenvalues -- -0.48814 -0.46945 -0.45696 -0.40127 -0.39225 Alpha occ. eigenvalues -- -0.39097 -0.37825 -0.34512 -0.28708 Alpha virt. eigenvalues -- -0.02731 -0.02172 -0.00764 0.04614 0.06039 Alpha virt. eigenvalues -- 0.08292 0.09218 0.10028 0.10718 0.12058 Alpha virt. eigenvalues -- 0.14007 0.14650 0.14856 0.14984 0.15808 Alpha virt. eigenvalues -- 0.16050 0.17304 0.18123 0.18837 0.19269 Alpha virt. eigenvalues -- 0.19675 0.19866 0.22241 0.28082 0.29015 Alpha virt. eigenvalues -- 0.29402 0.30283 0.31395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.992647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.978123 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158410 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.105149 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.176047 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840674 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844802 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831843 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.566719 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.951870 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 7.060557 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.907922 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.768632 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.677358 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.624335 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.731537 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.805948 Mulliken charges: 1 1 C 0.007353 2 C 0.021877 3 C -0.138792 4 C -0.158410 5 C -0.105149 6 C -0.176047 7 H 0.161364 8 H 0.159326 9 H 0.155198 10 H 0.168157 11 S 2.433281 12 O -0.951870 13 O -1.060557 14 C -0.907922 15 H 0.231368 16 H 0.322642 17 C -0.624335 18 H 0.268463 19 H 0.194052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007353 2 C 0.021877 3 C 0.022572 4 C 0.000916 5 C 0.050049 6 C -0.007890 11 S 2.433281 12 O -0.951870 13 O -1.060557 14 C -0.353912 17 C -0.161819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7735 Y= -2.4456 Z= 2.1980 Tot= 8.4404 N-N= 3.483932946008D+02 E-N=-6.235477603294D+02 KE=-3.447081838712D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015364741 0.058534009 -0.017185983 2 6 -0.023391821 0.065718468 0.006429042 3 6 0.010121318 -0.003221931 0.001209454 4 6 0.002637025 0.007709891 -0.000285127 5 6 -0.002509444 0.007335482 0.001174694 6 6 -0.007099679 0.001252416 0.000679041 7 1 -0.004800375 0.000063316 0.000337404 8 1 -0.002117483 -0.004229279 -0.000045739 9 1 0.002096905 -0.003758273 -0.000052275 10 1 0.004774488 -0.000416071 -0.000054177 11 16 -0.167931500 -0.384461847 -0.037238292 12 8 0.003073196 0.085113812 0.097799103 13 8 0.049506363 -0.085081914 -0.020815944 14 6 0.254738815 0.146137574 0.025056485 15 1 0.095411364 0.014153679 -0.038775508 16 1 0.016071104 -0.014278738 0.035971436 17 6 -0.148115658 0.129370966 -0.060508642 18 1 -0.013722014 -0.029026250 0.037822858 19 1 -0.084107346 0.009084691 -0.031517832 ------------------------------------------------------------------- Cartesian Forces: Max 0.384461847 RMS 0.080128613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.335109894 RMS 0.050258120 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01646 0.01661 0.02068 0.02085 0.02130 Eigenvalues --- 0.02135 0.02188 0.02224 0.02240 0.03844 Eigenvalues --- 0.05049 0.05542 0.06846 0.07080 0.07749 Eigenvalues --- 0.07957 0.09358 0.09697 0.11060 0.12301 Eigenvalues --- 0.13198 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20106 0.21409 0.22000 0.22637 0.23015 Eigenvalues --- 0.24600 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34071 0.34906 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37282 0.39757 0.42014 0.43656 Eigenvalues --- 0.46213 0.46458 0.47670 0.48699 0.53785 Eigenvalues --- 1.06600 RFO step: Lambda=-3.33504550D-01 EMin= 1.64560050D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.05219530 RMS(Int)= 0.00142635 Iteration 2 RMS(Cart)= 0.00118779 RMS(Int)= 0.00027351 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00027350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.05422 0.00000 0.02253 0.02223 2.75435 R2 2.60834 0.00753 0.00000 0.00391 0.00390 2.61224 R3 2.75459 0.08526 0.00000 0.05248 0.05243 2.80702 R4 2.60845 0.00434 0.00000 0.00248 0.00246 2.61090 R5 2.75428 0.07669 0.00000 0.05712 0.05699 2.81128 R6 2.65490 0.00034 0.00000 0.00110 0.00111 2.65601 R7 2.07664 -0.00480 0.00000 -0.00370 -0.00370 2.07294 R8 2.62665 -0.00340 0.00000 -0.00111 -0.00107 2.62558 R9 2.07919 -0.00472 0.00000 -0.00365 -0.00365 2.07554 R10 2.65491 0.00170 0.00000 0.00140 0.00142 2.65633 R11 2.07917 -0.00430 0.00000 -0.00332 -0.00332 2.07584 R12 2.07660 -0.00478 0.00000 -0.00368 -0.00368 2.07292 R13 3.15584 -0.12866 0.00000 -0.09107 -0.09107 3.06477 R14 3.07318 0.00049 0.00000 0.00032 0.00032 3.07350 R15 2.66013 0.33511 0.00000 0.12353 0.12373 2.78386 R16 2.96083 0.22187 0.00000 0.13010 0.13031 3.09114 R17 2.02201 0.07634 0.00000 0.05597 0.05597 2.07798 R18 2.02201 0.04009 0.00000 0.02939 0.02939 2.05140 R19 2.02201 0.03535 0.00000 0.02592 0.02592 2.04792 R20 2.02201 0.05654 0.00000 0.04146 0.04146 2.06346 A1 2.10144 -0.01678 0.00000 -0.00710 -0.00703 2.09441 A2 1.86809 0.05905 0.00000 0.02714 0.02678 1.89488 A3 2.31365 -0.04227 0.00000 -0.02004 -0.01978 2.29388 A4 2.10154 -0.00792 0.00000 -0.00469 -0.00459 2.09695 A5 1.86811 0.05132 0.00000 0.03246 0.03205 1.90016 A6 2.31354 -0.04340 0.00000 -0.02777 -0.02746 2.28607 A7 2.06738 0.00955 0.00000 0.00580 0.00572 2.07310 A8 2.11658 -0.00463 0.00000 -0.00275 -0.00271 2.11387 A9 2.09922 -0.00492 0.00000 -0.00305 -0.00301 2.09622 A10 2.11427 0.00099 0.00000 -0.00029 -0.00031 2.11396 A11 2.07888 -0.00077 0.00000 -0.00014 -0.00013 2.07875 A12 2.09003 -0.00023 0.00000 0.00043 0.00044 2.09047 A13 2.11431 0.00209 0.00000 -0.00012 -0.00013 2.11418 A14 2.09008 -0.00100 0.00000 0.00011 0.00011 2.09019 A15 2.07880 -0.00109 0.00000 0.00001 0.00002 2.07881 A16 2.06743 0.01206 0.00000 0.00639 0.00632 2.07376 A17 2.11664 -0.00639 0.00000 -0.00357 -0.00354 2.11310 A18 2.09911 -0.00567 0.00000 -0.00282 -0.00279 2.09632 A19 2.09440 -0.04176 0.00000 -0.04134 -0.04210 2.05230 A20 2.21236 -0.01829 0.00000 -0.03343 -0.03412 2.17823 A21 2.19446 0.00732 0.00000 -0.00792 -0.00915 2.18531 A22 1.69093 0.02567 0.00000 0.03183 0.03161 1.72253 A23 1.22633 0.10367 0.00000 0.11326 0.11251 1.33884 A24 1.76527 -0.01929 0.00000 0.00883 0.00828 1.77356 A25 1.88802 -0.04141 0.00000 -0.01575 -0.01596 1.87206 A26 2.00257 -0.02107 0.00000 -0.02554 -0.02561 1.97696 A27 1.85569 0.03438 0.00000 0.02110 0.02076 1.87645 A28 1.49210 0.07054 0.00000 0.07461 0.07507 1.56716 A29 2.29538 -0.01448 0.00000 -0.02501 -0.02492 2.27046 A30 1.91063 -0.03020 0.00000 -0.03028 -0.02993 1.88070 A31 1.81489 -0.01822 0.00000 -0.01204 -0.01232 1.80257 A32 1.68502 0.02587 0.00000 0.02758 0.02701 1.71203 A33 2.19666 -0.00767 0.00000 -0.01296 -0.01333 2.18333 A34 2.51446 -0.02941 0.00000 -0.04479 -0.04471 2.46975 A35 1.42763 0.04656 0.00000 0.06137 0.06207 1.48969 A36 1.91063 -0.02408 0.00000 -0.02920 -0.02844 1.88219 D1 -0.00021 -0.00760 0.00000 -0.00389 -0.00388 -0.00409 D2 3.14148 -0.00788 0.00000 -0.00179 -0.00168 3.13980 D3 3.14143 -0.00251 0.00000 0.00161 0.00169 -3.14007 D4 -0.00006 -0.00279 0.00000 0.00372 0.00388 0.00382 D5 0.00021 0.00584 0.00000 0.00292 0.00290 0.00311 D6 -3.14138 0.00384 0.00000 0.00293 0.00289 -3.13849 D7 -3.14144 -0.00076 0.00000 -0.00422 -0.00413 3.13761 D8 0.00015 -0.00276 0.00000 -0.00422 -0.00414 -0.00399 D9 -0.35349 0.01008 0.00000 0.02647 0.02678 -0.32671 D10 2.26947 -0.02001 0.00000 -0.01717 -0.01727 2.25219 D11 -1.92288 -0.03346 0.00000 -0.03886 -0.03878 -1.96166 D12 2.78816 0.01604 0.00000 0.03292 0.03321 2.82136 D13 -0.87207 -0.01405 0.00000 -0.01072 -0.01085 -0.88292 D14 1.21876 -0.02750 0.00000 -0.03241 -0.03235 1.18641 D15 0.00011 0.00424 0.00000 0.00228 0.00230 0.00241 D16 -3.14144 0.00167 0.00000 0.00148 0.00148 -3.13995 D17 3.14156 0.00461 0.00000 -0.00045 -0.00044 3.14112 D18 0.00002 0.00203 0.00000 -0.00125 -0.00126 -0.00124 D19 0.40457 -0.03250 0.00000 -0.03929 -0.03942 0.36514 D20 2.03556 0.02169 0.00000 0.03037 0.03023 2.06579 D21 -2.13305 -0.00497 0.00000 -0.00866 -0.00853 -2.14158 D22 -2.73691 -0.03282 0.00000 -0.03682 -0.03691 -2.77382 D23 -1.10591 0.02136 0.00000 0.03284 0.03274 -1.07317 D24 1.00866 -0.00530 0.00000 -0.00619 -0.00602 1.00265 D25 -0.00001 0.00055 0.00000 0.00013 0.00011 0.00010 D26 3.14157 -0.00129 0.00000 -0.00060 -0.00062 3.14096 D27 3.14153 0.00309 0.00000 0.00092 0.00092 -3.14073 D28 -0.00007 0.00125 0.00000 0.00019 0.00019 0.00012 D29 0.00001 -0.00223 0.00000 -0.00106 -0.00107 -0.00106 D30 3.14145 -0.00159 0.00000 -0.00093 -0.00093 3.14052 D31 -3.14157 -0.00038 0.00000 -0.00032 -0.00034 3.14128 D32 -0.00013 0.00026 0.00000 -0.00020 -0.00020 -0.00033 D33 -0.00011 -0.00107 0.00000 -0.00052 -0.00050 -0.00062 D34 3.14148 0.00091 0.00000 -0.00053 -0.00050 3.14098 D35 -3.14155 -0.00171 0.00000 -0.00064 -0.00064 3.14099 D36 0.00004 0.00028 0.00000 -0.00065 -0.00063 -0.00060 D37 2.07034 0.00022 0.00000 -0.00216 -0.00198 2.06836 D38 0.07058 0.00215 0.00000 0.00152 0.00169 0.07227 D39 -1.88650 -0.01784 0.00000 -0.01923 -0.01872 -1.90521 D40 -1.83999 -0.05170 0.00000 -0.06036 -0.06057 -1.90055 D41 2.44344 -0.04977 0.00000 -0.05668 -0.05690 2.38654 D42 0.48636 -0.06976 0.00000 -0.07743 -0.07730 0.40906 D43 -0.59799 0.05727 0.00000 0.06112 0.06077 -0.53723 D44 -2.59775 0.05919 0.00000 0.06480 0.06444 -2.53332 D45 1.72836 0.03921 0.00000 0.04405 0.04403 1.77238 D46 -2.09122 0.01263 0.00000 0.01750 0.01785 -2.07336 D47 2.04619 0.02678 0.00000 0.03524 0.03525 2.08144 D48 0.09101 0.01421 0.00000 0.01663 0.01721 0.10821 D49 2.21371 -0.00041 0.00000 -0.00331 -0.00342 2.21029 D50 0.06793 0.01373 0.00000 0.01443 0.01398 0.08191 D51 -1.88725 0.00116 0.00000 -0.00418 -0.00407 -1.89132 D52 0.58378 -0.05301 0.00000 -0.05446 -0.05451 0.52927 D53 -1.56200 -0.03887 0.00000 -0.03672 -0.03711 -1.59911 D54 2.76600 -0.05144 0.00000 -0.05533 -0.05516 2.71084 Item Value Threshold Converged? Maximum Force 0.335110 0.000450 NO RMS Force 0.050258 0.000300 NO Maximum Displacement 0.297192 0.001800 NO RMS Displacement 0.051976 0.001200 NO Predicted change in Energy=-1.498955D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.238690 0.090063 -1.475365 2 6 0 -3.781178 0.084185 -1.468564 3 6 0 -3.082496 1.276134 -1.466163 4 6 0 -3.803070 2.482864 -1.467424 5 6 0 -5.192445 2.489617 -1.470894 6 6 0 -5.925059 1.289960 -1.474534 7 1 0 -1.985639 1.290270 -1.462600 8 1 0 -3.253022 3.433530 -1.464917 9 1 0 -5.733046 3.445875 -1.470796 10 1 0 -7.021714 1.314876 -1.476665 11 16 0 -4.408743 -2.158841 -1.977395 12 8 0 -4.340201 -3.066162 -3.319904 13 8 0 -4.818761 -2.898819 -0.588304 14 6 0 -3.305686 -1.325443 -1.468569 15 1 0 -2.707996 -1.582321 -2.355103 16 1 0 -2.675362 -1.457574 -0.594692 17 6 0 -5.717386 -1.316098 -1.474445 18 1 0 -6.410175 -1.240855 -0.644495 19 1 0 -6.238074 -1.802568 -2.301827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457541 0.000000 3 C 2.460899 1.381631 0.000000 4 C 2.790442 2.398779 1.405498 0.000000 5 C 2.400004 2.788868 2.434019 1.389396 0.000000 6 C 1.382337 2.459707 2.842609 2.434319 1.405671 7 H 3.467421 2.163016 1.096954 2.173790 3.423756 8 H 3.888670 3.390733 2.164125 1.098328 2.156935 9 H 3.392032 3.887255 3.425378 2.156898 1.098489 10 H 2.163178 3.466373 3.939422 3.424025 2.173999 11 S 2.449166 2.384096 3.717437 4.708751 4.741191 12 O 3.764487 3.696573 4.886073 5.874682 5.917080 13 O 3.145891 3.278681 4.606027 5.546800 5.473011 14 C 2.395873 1.487663 2.611134 3.840650 4.256118 15 H 3.158358 2.171385 3.016825 4.302662 4.851288 16 H 3.121124 2.088899 2.897996 4.190518 4.762746 17 C 1.485409 2.389504 3.696266 4.254030 3.841750 18 H 1.958077 3.057196 4.252507 4.619555 4.010264 19 H 2.294310 3.207882 4.487139 4.999040 4.495180 6 7 8 9 10 6 C 0.000000 7 H 3.939438 0.000000 8 H 3.425604 2.489945 0.000000 9 H 2.164451 4.323166 2.480062 0.000000 10 H 1.096940 5.036155 4.323409 2.490352 0.000000 11 S 3.800830 4.246506 5.733492 5.781285 4.375506 12 O 4.989285 5.288860 6.846088 6.911283 5.457246 13 O 4.422123 5.132197 6.581689 6.470691 4.837087 14 C 3.701551 2.929934 4.759265 5.353275 4.558531 15 H 4.401693 3.093565 5.123304 5.934280 5.270063 16 H 4.345526 2.963044 5.001387 5.844724 5.230212 17 C 2.614320 4.551838 5.350901 4.762000 2.936546 18 H 2.707273 5.162597 5.700051 4.806944 2.756492 19 H 3.216539 5.324768 6.085037 5.337773 3.318651 11 12 13 14 15 11 S 0.000000 12 O 1.621808 0.000000 13 O 1.626424 2.778249 0.000000 14 C 1.473157 2.743677 2.353673 0.000000 15 H 1.835097 2.407637 3.051242 1.099619 0.000000 16 H 2.325565 3.575755 2.582903 1.085554 1.765127 17 C 1.635762 2.892244 2.024297 2.411725 3.146881 18 H 2.573917 3.843742 2.298826 3.213115 4.092544 19 H 1.891729 2.497013 2.480399 3.085590 3.537344 16 17 18 19 16 H 0.000000 17 C 3.169840 0.000000 18 H 3.741427 1.083715 0.000000 19 H 3.965633 1.091939 1.758378 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657120 0.743104 -0.026331 2 6 0 -0.649699 -0.705759 -0.184966 3 6 0 -1.833438 -1.416028 -0.128532 4 6 0 -3.033732 -0.715279 0.080444 5 6 0 -3.042282 0.666146 0.228811 6 6 0 -1.850800 1.410138 0.176274 7 1 0 -1.846126 -2.506780 -0.244331 8 1 0 -3.977926 -1.274547 0.125617 9 1 0 -3.993512 1.191315 0.390171 10 1 0 -1.877081 2.500324 0.294939 11 16 0 1.634921 -0.104601 0.136016 12 8 0 2.685682 -0.299124 1.355986 13 8 0 2.215576 0.455921 -1.276043 14 6 0 0.751987 -1.160223 -0.389609 15 1 0 1.106585 -1.842603 0.396381 16 1 0 0.787368 -1.695432 -1.333392 17 6 0 0.739492 1.237723 -0.132478 18 1 0 0.571533 2.011242 -0.872679 19 1 0 1.313911 1.676778 0.685815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4793421 0.7101387 0.6404307 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9420718466 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015161 0.005005 0.000210 Ang= 1.83 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) = 0.169730731608 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019615922 0.025263154 -0.013659039 2 6 -0.026211979 0.033221344 0.004819320 3 6 0.007233396 -0.006706052 0.000973777 4 6 0.000964812 0.006762487 -0.000227251 5 6 -0.000870414 0.006376429 0.000789891 6 6 -0.004691501 -0.003912351 0.000201822 7 1 -0.003705089 -0.000062899 0.000334517 8 1 -0.001603533 -0.003341154 -0.000016513 9 1 0.001551967 -0.003077842 0.000017831 10 1 0.003692179 -0.000462305 -0.000000085 11 16 -0.149760611 -0.311692240 0.049894873 12 8 0.000308945 0.080736878 0.083204598 13 8 0.047717542 -0.040922596 -0.056052000 14 6 0.175148896 0.121775209 -0.012860444 15 1 0.065237306 0.017495103 -0.017405084 16 1 0.006199292 -0.012505506 0.023699174 17 6 -0.082160688 0.106319387 -0.075095342 18 1 -0.000141212 -0.032030984 0.026653555 19 1 -0.058525228 0.016763939 -0.015273599 ------------------------------------------------------------------- Cartesian Forces: Max 0.311692240 RMS 0.063046701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.230254279 RMS 0.034954115 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-01 DEPred=-1.50D-01 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0898D+00 Trust test= 9.76D-01 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09507458 RMS(Int)= 0.00819067 Iteration 2 RMS(Cart)= 0.01030444 RMS(Int)= 0.00162074 Iteration 3 RMS(Cart)= 0.00006552 RMS(Int)= 0.00161975 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00161975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75435 0.02197 0.04445 0.00000 0.04262 2.79698 R2 2.61224 0.00155 0.00779 0.00000 0.00770 2.61994 R3 2.80702 0.04064 0.10486 0.00000 0.10450 2.91152 R4 2.61090 -0.00022 0.00492 0.00000 0.00477 2.61568 R5 2.81128 0.03601 0.11399 0.00000 0.11316 2.92443 R6 2.65601 0.00089 0.00222 0.00000 0.00232 2.65833 R7 2.07294 -0.00370 -0.00740 0.00000 -0.00740 2.06555 R8 2.62558 -0.00352 -0.00214 0.00000 -0.00191 2.62367 R9 2.07554 -0.00370 -0.00729 0.00000 -0.00729 2.06824 R10 2.65633 0.00191 0.00284 0.00000 0.00299 2.65932 R11 2.07584 -0.00344 -0.00665 0.00000 -0.00665 2.06920 R12 2.07292 -0.00370 -0.00737 0.00000 -0.00737 2.06555 R13 3.06477 -0.11403 -0.18214 0.00000 -0.18214 2.88263 R14 3.07350 -0.04128 0.00064 0.00000 0.00064 3.07413 R15 2.78386 0.23025 0.24746 0.00000 0.24864 3.03250 R16 3.09114 0.12878 0.26063 0.00000 0.26192 3.35306 R17 2.07798 0.04540 0.11194 0.00000 0.11194 2.18992 R18 2.05140 0.02420 0.05879 0.00000 0.05879 2.11019 R19 2.04792 0.01828 0.05183 0.00000 0.05183 2.09976 R20 2.06346 0.03201 0.08292 0.00000 0.08292 2.14638 A1 2.09441 -0.00981 -0.01405 0.00000 -0.01364 2.08077 A2 1.89488 0.04117 0.05357 0.00000 0.05151 1.94639 A3 2.29388 -0.03138 -0.03955 0.00000 -0.03800 2.25588 A4 2.09695 -0.00262 -0.00918 0.00000 -0.00856 2.08839 A5 1.90016 0.03366 0.06410 0.00000 0.06162 1.96178 A6 2.28607 -0.03104 -0.05493 0.00000 -0.05308 2.23299 A7 2.07310 0.00581 0.01144 0.00000 0.01095 2.08405 A8 2.11387 -0.00292 -0.00543 0.00000 -0.00518 2.10869 A9 2.09622 -0.00289 -0.00602 0.00000 -0.00577 2.09044 A10 2.11396 -0.00127 -0.00061 0.00000 -0.00072 2.11324 A11 2.07875 0.00034 -0.00026 0.00000 -0.00021 2.07854 A12 2.09047 0.00093 0.00087 0.00000 0.00093 2.09140 A13 2.11418 -0.00022 -0.00026 0.00000 -0.00033 2.11385 A14 2.09019 0.00028 0.00023 0.00000 0.00026 2.09045 A15 2.07881 -0.00006 0.00003 0.00000 0.00007 2.07888 A16 2.07376 0.00809 0.01265 0.00000 0.01225 2.08601 A17 2.11310 -0.00444 -0.00707 0.00000 -0.00687 2.10623 A18 2.09632 -0.00365 -0.00558 0.00000 -0.00538 2.09094 A19 2.05230 -0.03058 -0.08419 0.00000 -0.08679 1.96551 A20 2.17823 -0.01521 -0.06825 0.00000 -0.07226 2.10598 A21 2.18531 0.00103 -0.01830 0.00000 -0.02590 2.15941 A22 1.72253 0.02391 0.06321 0.00000 0.05926 1.78180 A23 1.33884 0.07701 0.22502 0.00000 0.22025 1.55908 A24 1.77356 -0.01603 0.01657 0.00000 0.01317 1.78673 A25 1.87206 -0.02751 -0.03193 0.00000 -0.03324 1.83881 A26 1.97696 -0.01596 -0.05122 0.00000 -0.05125 1.92570 A27 1.87645 0.02623 0.04152 0.00000 0.03949 1.91594 A28 1.56716 0.05459 0.15013 0.00000 0.15274 1.71990 A29 2.27046 -0.01676 -0.04984 0.00000 -0.04923 2.22123 A30 1.88070 -0.02152 -0.05986 0.00000 -0.05792 1.82278 A31 1.80257 -0.00760 -0.02465 0.00000 -0.02635 1.77622 A32 1.71203 0.02145 0.05401 0.00000 0.05059 1.76262 A33 2.18333 -0.00823 -0.02667 0.00000 -0.02890 2.15443 A34 2.46975 -0.03430 -0.08942 0.00000 -0.08883 2.38092 A35 1.48969 0.03664 0.12413 0.00000 0.12823 1.61792 A36 1.88219 -0.01528 -0.05688 0.00000 -0.05244 1.82975 D1 -0.00409 -0.00611 -0.00775 0.00000 -0.00763 -0.01172 D2 3.13980 -0.00718 -0.00336 0.00000 -0.00265 3.13715 D3 -3.14007 -0.00152 0.00337 0.00000 0.00368 -3.13639 D4 0.00382 -0.00259 0.00776 0.00000 0.00866 0.01248 D5 0.00311 0.00492 0.00580 0.00000 0.00562 0.00873 D6 -3.13849 0.00319 0.00579 0.00000 0.00552 -3.13297 D7 3.13761 -0.00058 -0.00826 0.00000 -0.00761 3.13000 D8 -0.00399 -0.00231 -0.00828 0.00000 -0.00771 -0.01170 D9 -0.32671 0.01051 0.05357 0.00000 0.05553 -0.27118 D10 2.25219 -0.02157 -0.03455 0.00000 -0.03486 2.21733 D11 -1.96166 -0.02767 -0.07755 0.00000 -0.07685 -2.03850 D12 2.82136 0.01566 0.06642 0.00000 0.06811 2.88948 D13 -0.88292 -0.01641 -0.02170 0.00000 -0.02227 -0.90519 D14 1.18641 -0.02251 -0.06470 0.00000 -0.06426 1.12215 D15 0.00241 0.00322 0.00461 0.00000 0.00473 0.00714 D16 -3.13995 0.00098 0.00297 0.00000 0.00301 -3.13694 D17 3.14112 0.00467 -0.00089 0.00000 -0.00092 3.14020 D18 -0.00124 0.00243 -0.00253 0.00000 -0.00263 -0.00387 D19 0.36514 -0.02586 -0.07885 0.00000 -0.07984 0.28531 D20 2.06579 0.01795 0.06046 0.00000 0.05962 2.12542 D21 -2.14158 -0.00086 -0.01706 0.00000 -0.01656 -2.15814 D22 -2.77382 -0.02715 -0.07382 0.00000 -0.07445 -2.84827 D23 -1.07317 0.01666 0.06549 0.00000 0.06501 -1.00816 D24 1.00265 -0.00215 -0.01204 0.00000 -0.01118 0.99147 D25 0.00010 0.00067 0.00021 0.00000 0.00008 0.00018 D26 3.14096 -0.00104 -0.00123 0.00000 -0.00131 3.13964 D27 -3.14073 0.00289 0.00183 0.00000 0.00177 -3.13896 D28 0.00012 0.00118 0.00039 0.00000 0.00038 0.00051 D29 -0.00106 -0.00185 -0.00213 0.00000 -0.00219 -0.00324 D30 3.14052 -0.00147 -0.00185 0.00000 -0.00178 3.13874 D31 3.14128 -0.00013 -0.00068 0.00000 -0.00078 3.14049 D32 -0.00033 0.00025 -0.00040 0.00000 -0.00038 -0.00071 D33 -0.00062 -0.00108 -0.00101 0.00000 -0.00087 -0.00149 D34 3.14098 0.00064 -0.00099 0.00000 -0.00078 3.14021 D35 3.14099 -0.00145 -0.00128 0.00000 -0.00128 3.13972 D36 -0.00060 0.00026 -0.00127 0.00000 -0.00118 -0.00178 D37 2.06836 -0.00500 -0.00396 0.00000 -0.00307 2.06529 D38 0.07227 -0.00291 0.00338 0.00000 0.00452 0.07679 D39 -1.90521 -0.01768 -0.03743 0.00000 -0.03452 -1.93973 D40 -1.90055 -0.03731 -0.12113 0.00000 -0.12268 -2.02323 D41 2.38654 -0.03522 -0.11379 0.00000 -0.11509 2.27145 D42 0.40906 -0.04999 -0.15461 0.00000 -0.15413 0.25493 D43 -0.53723 0.04424 0.12153 0.00000 0.11952 -0.41771 D44 -2.53332 0.04632 0.12887 0.00000 0.12711 -2.40621 D45 1.77238 0.03155 0.08805 0.00000 0.08806 1.86045 D46 -2.07336 0.01418 0.03570 0.00000 0.03715 -2.03621 D47 2.08144 0.02167 0.07050 0.00000 0.06952 2.15096 D48 0.10821 0.01368 0.03441 0.00000 0.03696 0.14517 D49 2.21029 0.00016 -0.00685 0.00000 -0.00599 2.20430 D50 0.08191 0.00765 0.02795 0.00000 0.02638 0.10828 D51 -1.89132 -0.00034 -0.00814 0.00000 -0.00618 -1.89750 D52 0.52927 -0.04214 -0.10902 0.00000 -0.10925 0.42002 D53 -1.59911 -0.03465 -0.07422 0.00000 -0.07688 -1.67599 D54 2.71084 -0.04265 -0.11031 0.00000 -0.10943 2.60141 Item Value Threshold Converged? Maximum Force 0.230254 0.000450 NO RMS Force 0.034954 0.000300 NO Maximum Displacement 0.555858 0.001800 NO RMS Displacement 0.102409 0.001200 NO Predicted change in Energy=-1.394577D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.268599 0.119004 -1.493361 2 6 0 -3.788746 0.101464 -1.473056 3 6 0 -3.089717 1.296113 -1.464946 4 6 0 -3.798564 2.511188 -1.467410 5 6 0 -5.186769 2.531098 -1.477627 6 6 0 -5.931110 1.336874 -1.489764 7 1 0 -1.996767 1.305349 -1.454348 8 1 0 -3.240662 3.452748 -1.459101 9 1 0 -5.716847 3.489211 -1.476648 10 1 0 -7.023373 1.377574 -1.496350 11 16 0 -4.431868 -2.277870 -1.931889 12 8 0 -4.335502 -3.106948 -3.208707 13 8 0 -4.671346 -3.192966 -0.608408 14 6 0 -3.215916 -1.336159 -1.473846 15 1 0 -2.522572 -1.492886 -2.389085 16 1 0 -2.547244 -1.476895 -0.590666 17 6 0 -5.850782 -1.307478 -1.492130 18 1 0 -6.551027 -1.249747 -0.631338 19 1 0 -6.471332 -1.730978 -2.343977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480096 0.000000 3 C 2.476675 1.384158 0.000000 4 C 2.807885 2.409751 1.406727 0.000000 5 C 2.413533 2.803144 2.433717 1.388385 0.000000 6 C 1.386413 2.473104 2.841794 2.434597 1.407254 7 H 3.480491 2.158907 1.093041 2.168108 3.417472 8 H 3.902250 3.395835 2.161919 1.094468 2.153396 9 H 3.399927 3.898002 3.422226 2.153235 1.094972 10 H 2.159454 3.477329 3.934625 3.418379 2.168890 11 S 2.576321 2.507063 3.846135 4.853030 4.889009 12 O 3.770921 3.688541 4.896900 5.906257 5.958931 13 O 3.479799 3.518503 4.836014 5.834125 5.812583 14 C 2.516225 1.547544 2.635310 3.891221 4.340502 15 H 3.307744 2.232545 2.992357 4.302354 4.911329 16 H 3.281390 2.193434 2.957738 4.270748 4.880348 17 C 1.540710 2.497493 3.795115 4.335253 3.895612 18 H 2.064264 3.188175 4.376868 4.734945 4.107578 19 H 2.364857 3.363423 4.622910 5.089993 4.534971 6 7 8 9 10 6 C 0.000000 7 H 3.934629 0.000000 8 H 3.422919 2.481657 0.000000 9 H 2.163015 4.313786 2.476516 0.000000 10 H 1.093041 5.027301 4.314701 2.483226 0.000000 11 S 3.938220 4.358580 5.872179 5.926014 4.501985 12 O 5.024767 5.292998 6.876730 6.958265 5.501614 13 O 4.783644 5.301304 6.850989 6.818974 5.216350 14 C 3.810202 2.909342 4.788994 5.434966 4.675637 15 H 4.520448 2.996719 5.083288 5.988090 5.412368 16 H 4.491795 2.964768 5.053354 5.957647 5.385535 17 C 2.645572 4.656364 5.428957 4.798583 2.929930 18 H 2.794960 5.286506 5.810092 4.885502 2.806095 19 H 3.230052 5.480188 6.171811 5.345267 3.268993 11 12 13 14 15 11 S 0.000000 12 O 1.525424 0.000000 13 O 1.626761 2.623308 0.000000 14 C 1.604731 2.720094 2.512965 0.000000 15 H 2.114388 2.561970 3.267768 1.158858 0.000000 16 H 2.447907 3.564979 2.730755 1.116662 1.798659 17 C 1.774364 2.912182 2.393137 2.635086 3.451939 18 H 2.690596 3.873058 2.703670 3.440967 4.401959 19 H 2.151353 2.683807 2.896473 3.392749 3.956188 16 17 18 19 16 H 0.000000 17 C 3.428513 0.000000 18 H 4.010428 1.111144 0.000000 19 H 4.305476 1.135816 1.780749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723175 0.767573 -0.040866 2 6 0 -0.694093 -0.708647 -0.143891 3 6 0 -1.878362 -1.422748 -0.085082 4 6 0 -3.094800 -0.732010 0.063374 5 6 0 -3.126308 0.653214 0.151540 6 6 0 -1.942514 1.412334 0.099263 7 1 0 -1.878595 -2.513560 -0.154841 8 1 0 -4.028286 -1.301678 0.107435 9 1 0 -4.085492 1.169215 0.264109 10 1 0 -1.992368 2.501983 0.169394 11 16 0 1.710645 -0.058209 0.138125 12 8 0 2.650601 -0.211741 1.329691 13 8 0 2.502470 0.264956 -1.245684 14 6 0 0.743061 -1.260663 -0.301249 15 1 0 0.986670 -2.000094 0.557149 16 1 0 0.810920 -1.878731 -1.228784 17 6 0 0.692233 1.368733 -0.135811 18 1 0 0.551994 2.113495 -0.948401 19 1 0 1.184017 1.948281 0.708198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4385534 0.6709495 0.6001120 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 338.9285757920 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 0.027715 0.008689 -0.000938 Ang= 3.33 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) = 0.132608387577E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026492002 -0.019591269 -0.009480253 2 6 -0.029222495 -0.013700435 0.002497893 3 6 0.001915714 -0.012694685 0.000784444 4 6 -0.001536502 0.004684072 -0.000096009 5 6 0.001382980 0.004001539 0.000389813 6 6 -0.000340395 -0.012840038 -0.000291697 7 1 -0.001705422 -0.000260576 0.000282525 8 1 -0.000636438 -0.001732306 -0.000025972 9 1 0.000587132 -0.001825409 0.000048401 10 1 0.001732257 -0.000508858 -0.000076342 11 16 -0.091800869 -0.185239977 0.128581911 12 8 -0.003798043 0.058624314 0.042917104 13 8 0.026114536 0.032081205 -0.084242476 14 6 0.068455630 0.085804615 -0.046855315 15 1 0.015029944 0.015239021 0.014702845 16 1 -0.010532801 -0.007712249 0.002171110 17 6 -0.000948134 0.056978229 -0.066015746 18 1 0.014897936 -0.026701804 0.006405517 19 1 -0.016087033 0.025394611 0.008302245 ------------------------------------------------------------------- Cartesian Forces: Max 0.185239977 RMS 0.042017724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090427865 RMS 0.017499077 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01629 0.01673 0.01970 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02224 0.02238 0.03771 Eigenvalues --- 0.05224 0.05944 0.07137 0.07659 0.08043 Eigenvalues --- 0.08351 0.09149 0.09607 0.10825 0.12429 Eigenvalues --- 0.15268 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17933 0.22000 0.22197 0.22664 0.23582 Eigenvalues --- 0.24603 0.32906 0.33654 0.33678 0.33804 Eigenvalues --- 0.33830 0.34846 0.37009 0.37230 0.37230 Eigenvalues --- 0.37238 0.37345 0.39786 0.42023 0.43702 Eigenvalues --- 0.45674 0.46234 0.47656 0.48690 0.56251 Eigenvalues --- 0.85495 RFO step: Lambda=-1.06873426D-01 EMin= 1.62864102D-02 Quartic linear search produced a step of 0.72928. Iteration 1 RMS(Cart)= 0.08763031 RMS(Int)= 0.01018101 Iteration 2 RMS(Cart)= 0.01004256 RMS(Int)= 0.00458519 Iteration 3 RMS(Cart)= 0.00009983 RMS(Int)= 0.00458447 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00458447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79698 -0.02409 0.03109 -0.10813 -0.08062 2.71636 R2 2.61994 -0.00887 0.00562 -0.02635 -0.02086 2.59908 R3 2.91152 -0.02298 0.07621 -0.12190 -0.04661 2.86491 R4 2.61568 -0.00806 0.00348 -0.02194 -0.01864 2.59704 R5 2.92443 -0.02597 0.08252 -0.11814 -0.03739 2.88704 R6 2.65833 0.00099 0.00169 0.00370 0.00553 2.66386 R7 2.06555 -0.00170 -0.00539 -0.00209 -0.00749 2.05806 R8 2.62367 -0.00419 -0.00139 -0.00593 -0.00701 2.61665 R9 2.06824 -0.00181 -0.00532 -0.00250 -0.00782 2.06042 R10 2.65932 0.00122 0.00218 0.00261 0.00497 2.66430 R11 2.06920 -0.00188 -0.00485 -0.00301 -0.00786 2.06134 R12 2.06555 -0.00175 -0.00537 -0.00226 -0.00763 2.05792 R13 2.88263 -0.06803 -0.13283 -0.10086 -0.23369 2.64895 R14 3.07413 -0.09043 0.00046 -0.21209 -0.21162 2.86251 R15 3.03250 0.07985 0.18133 0.00209 0.18601 3.21851 R16 3.35306 0.00505 0.19101 -0.08196 0.11146 3.46452 R17 2.18992 -0.00468 0.08164 -0.06023 0.02141 2.21133 R18 2.11019 -0.00362 0.04287 -0.03604 0.00683 2.11702 R19 2.09976 -0.00581 0.03780 -0.03668 0.00112 2.10088 R20 2.14638 -0.00691 0.06047 -0.05417 0.00630 2.15268 A1 2.08077 0.00004 -0.00995 0.01232 0.00294 2.08371 A2 1.94639 0.01935 0.03756 0.02176 0.05643 2.00282 A3 2.25588 -0.01945 -0.02771 -0.03438 -0.06012 2.19576 A4 2.08839 0.00452 -0.00624 0.01766 0.01240 2.10079 A5 1.96178 0.01154 0.04494 0.00947 0.05071 2.01249 A6 2.23299 -0.01605 -0.03871 -0.02706 -0.06309 2.16990 A7 2.08405 0.00086 0.00799 -0.00340 0.00389 2.08793 A8 2.10869 -0.00068 -0.00378 0.00028 -0.00316 2.10553 A9 2.09044 -0.00018 -0.00421 0.00312 -0.00074 2.08970 A10 2.11324 -0.00467 -0.00053 -0.01435 -0.01506 2.09818 A11 2.07854 0.00199 -0.00015 0.00561 0.00555 2.08409 A12 2.09140 0.00268 0.00068 0.00873 0.00950 2.10089 A13 2.11385 -0.00365 -0.00024 -0.01234 -0.01272 2.10113 A14 2.09045 0.00221 0.00019 0.00813 0.00839 2.09884 A15 2.07888 0.00144 0.00005 0.00421 0.00433 2.08321 A16 2.08601 0.00286 0.00894 0.00004 0.00837 2.09438 A17 2.10623 -0.00189 -0.00501 -0.00208 -0.00679 2.09943 A18 2.09094 -0.00097 -0.00392 0.00205 -0.00157 2.08937 A19 1.96551 -0.00761 -0.06330 0.02632 -0.02918 1.93632 A20 2.10598 -0.00855 -0.05270 -0.04634 -0.11331 1.99266 A21 2.15941 -0.00549 -0.01889 -0.04956 -0.08821 2.07120 A22 1.78180 0.01710 0.04322 0.07085 0.10665 1.88845 A23 1.55908 0.03124 0.16062 0.08226 0.23726 1.79634 A24 1.78673 -0.01156 0.00961 -0.02458 -0.02810 1.75863 A25 1.83881 -0.00996 -0.02424 0.01830 -0.00925 1.82956 A26 1.92570 -0.00747 -0.03738 -0.02578 -0.06765 1.85805 A27 1.91594 0.01334 0.02880 0.01814 0.04115 1.95709 A28 1.71990 0.02853 0.11139 0.10469 0.22177 1.94167 A29 2.22123 -0.01538 -0.03590 -0.09046 -0.12411 2.09712 A30 1.82278 -0.00821 -0.04224 -0.01771 -0.05272 1.77006 A31 1.77622 0.00147 -0.01922 0.02684 0.00519 1.78141 A32 1.76262 0.01364 0.03689 0.05754 0.08874 1.85135 A33 2.15443 -0.01001 -0.02107 -0.06162 -0.09334 2.06109 A34 2.38092 -0.02924 -0.06478 -0.16029 -0.22245 2.15847 A35 1.61792 0.02171 0.09352 0.11023 0.21620 1.83412 A36 1.82975 -0.00387 -0.03824 -0.00830 -0.03232 1.79743 D1 -0.01172 -0.00327 -0.00556 -0.00767 -0.01251 -0.02423 D2 3.13715 -0.00508 -0.00193 -0.01731 -0.01744 3.11972 D3 -3.13639 0.00021 0.00268 0.00992 0.01346 -3.12293 D4 0.01248 -0.00159 0.00631 0.00028 0.00853 0.02101 D5 0.00873 0.00296 0.00410 0.00904 0.01212 0.02085 D6 -3.13297 0.00192 0.00403 0.00754 0.01073 -3.12223 D7 3.13000 -0.00075 -0.00555 -0.01135 -0.01558 3.11442 D8 -0.01170 -0.00179 -0.00562 -0.01285 -0.01697 -0.02866 D9 -0.27118 0.00759 0.04049 0.04949 0.09453 -0.17666 D10 2.21733 -0.01792 -0.02542 -0.08953 -0.11346 2.10387 D11 -2.03850 -0.01709 -0.05604 -0.08594 -0.13780 -2.17631 D12 2.88948 0.01122 0.04967 0.06865 0.12154 3.01101 D13 -0.90519 -0.01430 -0.01624 -0.07037 -0.08645 -0.99164 D14 1.12215 -0.01346 -0.04686 -0.06678 -0.11079 1.01136 D15 0.00714 0.00142 0.00345 0.00110 0.00465 0.01178 D16 -3.13694 0.00006 0.00220 -0.00273 -0.00025 -3.13718 D17 3.14020 0.00368 -0.00067 0.01262 0.01060 -3.13238 D18 -0.00387 0.00232 -0.00192 0.00878 0.00571 0.00184 D19 0.28531 -0.01422 -0.05822 -0.06422 -0.12473 0.16057 D20 2.12542 0.01067 0.04348 0.05300 0.09426 2.21967 D21 -2.15814 0.00417 -0.01208 0.02745 0.01552 -2.14262 D22 -2.84827 -0.01634 -0.05430 -0.07509 -0.13030 -2.97856 D23 -1.00816 0.00856 0.04741 0.04213 0.08869 -0.91946 D24 0.99147 0.00206 -0.00815 0.01657 0.00996 1.00143 D25 0.00018 0.00072 0.00006 0.00396 0.00352 0.00369 D26 3.13964 -0.00047 -0.00096 -0.00052 -0.00149 3.13815 D27 -3.13896 0.00206 0.00129 0.00775 0.00837 -3.13059 D28 0.00051 0.00087 0.00028 0.00328 0.00336 0.00387 D29 -0.00324 -0.00101 -0.00160 -0.00241 -0.00378 -0.00703 D30 3.13874 -0.00101 -0.00130 -0.00424 -0.00503 3.13371 D31 3.14049 0.00019 -0.00057 0.00210 0.00128 -3.14142 D32 -0.00071 0.00019 -0.00027 0.00027 0.00003 -0.00068 D33 -0.00149 -0.00089 -0.00064 -0.00414 -0.00412 -0.00561 D34 3.14021 0.00014 -0.00057 -0.00266 -0.00274 3.13747 D35 3.13972 -0.00088 -0.00093 -0.00232 -0.00288 3.13683 D36 -0.00178 0.00015 -0.00086 -0.00083 -0.00150 -0.00328 D37 2.06529 -0.01002 -0.00224 -0.06446 -0.06156 2.00373 D38 0.07679 -0.00961 0.00330 -0.08040 -0.07443 0.00236 D39 -1.93973 -0.01636 -0.02517 -0.10411 -0.11976 -2.05950 D40 -2.02323 -0.01108 -0.08947 0.00180 -0.09106 -2.11430 D41 2.27145 -0.01067 -0.08393 -0.01414 -0.10393 2.16752 D42 0.25493 -0.01743 -0.11241 -0.03785 -0.14926 0.10566 D43 -0.41771 0.02296 0.08716 0.09859 0.18113 -0.23658 D44 -2.40621 0.02336 0.09270 0.08265 0.16826 -2.23795 D45 1.86045 0.01661 0.06422 0.05895 0.12293 1.98338 D46 -2.03621 0.01272 0.02709 0.06966 0.09346 -1.94276 D47 2.15096 0.01268 0.05070 0.07330 0.11500 2.26595 D48 0.14517 0.00883 0.02696 0.04261 0.07285 0.21803 D49 2.20430 0.00077 -0.00437 -0.00806 -0.00920 2.19510 D50 0.10828 0.00074 0.01923 -0.00442 0.01234 0.12063 D51 -1.89750 -0.00312 -0.00451 -0.03512 -0.02980 -1.92730 D52 0.42002 -0.02326 -0.07967 -0.09802 -0.17451 0.24551 D53 -1.67599 -0.02330 -0.05607 -0.09438 -0.15297 -1.82897 D54 2.60141 -0.02715 -0.07981 -0.12507 -0.19512 2.40629 Item Value Threshold Converged? Maximum Force 0.090428 0.000450 NO RMS Force 0.017499 0.000300 NO Maximum Displacement 0.418028 0.001800 NO RMS Displacement 0.089852 0.001200 NO Predicted change in Energy=-7.675991D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.253597 0.105331 -1.538572 2 6 0 -3.816690 0.087065 -1.504177 3 6 0 -3.107374 1.263851 -1.477215 4 6 0 -3.797031 2.493253 -1.469002 5 6 0 -5.181445 2.515780 -1.483562 6 6 0 -5.913992 1.311560 -1.515256 7 1 0 -2.018551 1.255206 -1.455241 8 1 0 -3.230744 3.424664 -1.444324 9 1 0 -5.715821 3.466637 -1.469794 10 1 0 -7.002546 1.341998 -1.522550 11 16 0 -4.470793 -2.371639 -1.809740 12 8 0 -4.370682 -3.058022 -3.027850 13 8 0 -4.567890 -3.340018 -0.648983 14 6 0 -3.181047 -1.302178 -1.503838 15 1 0 -2.405130 -1.311971 -2.379732 16 1 0 -2.515949 -1.461805 -0.616602 17 6 0 -5.905972 -1.263170 -1.540083 18 1 0 -6.550206 -1.298078 -0.634707 19 1 0 -6.633285 -1.509767 -2.381428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437434 0.000000 3 C 2.439715 1.374293 0.000000 4 C 2.797963 2.406526 1.409654 0.000000 5 C 2.412157 2.785972 2.422631 1.384674 0.000000 6 C 1.375374 2.428617 2.807281 2.424884 1.409886 7 H 3.434339 2.144821 1.089079 2.167012 3.404959 8 H 3.888289 3.389171 2.164582 1.090328 2.152404 9 H 3.393636 3.876776 3.414136 2.151565 1.090815 10 H 2.142061 3.424160 3.896220 3.406404 2.166956 11 S 2.611836 2.562507 3.896956 4.923132 4.949574 12 O 3.606146 3.538370 4.762248 5.794458 5.840329 13 O 3.623809 3.611171 4.900478 5.940851 5.946709 14 C 2.505544 1.527756 2.567224 3.845250 4.310314 15 H 3.290906 2.171727 2.818251 4.152896 4.812767 16 H 3.286436 2.208782 2.918842 4.243848 4.865971 17 C 1.516044 2.487875 3.771199 4.308527 3.848195 18 H 2.113698 3.185389 4.373373 4.759224 4.139997 19 H 2.285276 3.354497 4.576310 4.990094 4.372532 6 7 8 9 10 6 C 0.000000 7 H 3.896311 0.000000 8 H 3.416147 2.485172 0.000000 9 H 2.164647 4.308184 2.485563 0.000000 10 H 1.089005 4.985206 4.309305 2.484459 0.000000 11 S 3.966798 4.392398 5.938718 5.979224 4.503703 12 O 4.874730 5.158445 6.769951 6.841646 5.343483 13 O 4.919308 5.316509 6.941286 6.951405 5.349013 14 C 3.781632 2.809622 4.727478 5.400726 4.647136 15 H 4.465685 2.755816 4.898197 5.884196 5.377225 16 H 4.477257 2.886671 5.007358 5.937733 5.367645 17 C 2.574862 4.632652 5.398315 4.734150 2.826603 18 H 2.826719 5.265779 5.829116 4.908776 2.821857 19 H 3.037684 5.458816 6.066635 5.141733 3.001098 11 12 13 14 15 11 S 0.000000 12 O 1.401763 0.000000 13 O 1.514775 2.403627 0.000000 14 C 1.703163 2.611672 2.609003 0.000000 15 H 2.390555 2.707794 3.433074 1.170185 0.000000 16 H 2.464304 3.435413 2.781941 1.120279 1.772952 17 C 1.833345 2.791427 2.626370 2.725445 3.600457 18 H 2.618624 3.684408 2.845927 3.479459 4.497439 19 H 2.397086 2.816795 3.258381 3.568082 4.232780 16 17 18 19 16 H 0.000000 17 C 3.519167 0.000000 18 H 4.037619 1.111738 0.000000 19 H 4.479886 1.139147 1.761463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728822 0.746863 -0.024219 2 6 0 -0.699764 -0.689137 -0.081463 3 6 0 -1.869502 -1.409656 -0.046155 4 6 0 -3.103212 -0.732216 0.032340 5 6 0 -3.137282 0.651546 0.069259 6 6 0 -1.940078 1.395496 0.037324 7 1 0 -1.852415 -2.497903 -0.085129 8 1 0 -4.029207 -1.307320 0.056882 9 1 0 -4.091939 1.176582 0.122583 10 1 0 -1.979825 2.483472 0.062996 11 16 0 1.767174 -0.015131 0.080933 12 8 0 2.528812 -0.126151 1.252479 13 8 0 2.660625 0.108499 -1.136032 14 6 0 0.692451 -1.310856 -0.177586 15 1 0 0.763663 -2.099320 0.684150 16 1 0 0.802623 -1.961334 -1.082995 17 6 0 0.631185 1.412728 -0.097678 18 1 0 0.603941 2.070403 -0.993604 19 1 0 0.923021 2.130120 0.737689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5415399 0.6725537 0.5941652 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0506556890 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.022523 0.007342 0.000423 Ang= 2.72 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) = -0.750651737106E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006782448 -0.024699551 -0.002830377 2 6 -0.006656854 -0.024718003 0.003685654 3 6 0.007154305 0.006791607 0.000797237 4 6 0.003268150 0.001352088 0.000204632 5 6 -0.003434699 0.001406002 -0.000099535 6 6 -0.007504172 0.006375498 -0.001106895 7 1 0.000525325 0.000596544 0.000131409 8 1 0.000129577 -0.000444461 -0.000119469 9 1 -0.000177586 -0.000562693 0.000019604 10 1 -0.000804383 0.000629157 -0.000151603 11 16 -0.040870344 -0.049577274 0.117022413 12 8 -0.001532784 -0.000257918 -0.049093845 13 8 0.004496951 0.030409289 -0.029057153 14 6 0.029263203 0.046781992 -0.032147089 15 1 -0.011955900 -0.001760299 0.018557755 16 1 -0.010278907 -0.002977628 -0.002806354 17 6 0.014560168 0.011845422 -0.034567262 18 1 0.009851400 -0.014494000 -0.000746849 19 1 0.007184102 0.013304226 0.012307727 ------------------------------------------------------------------- Cartesian Forces: Max 0.117022413 RMS 0.023135103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042678632 RMS 0.008820286 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.83D-02 DEPred=-7.68D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.16D-01 DXNew= 8.4853D-01 2.7468D+00 Trust test= 1.15D+00 RLast= 9.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01620 0.01681 0.01907 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.03665 Eigenvalues --- 0.05329 0.06427 0.07248 0.07451 0.08078 Eigenvalues --- 0.08558 0.08798 0.09725 0.10396 0.11801 Eigenvalues --- 0.13942 0.15831 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.22000 0.22560 0.23114 0.23922 Eigenvalues --- 0.24623 0.33608 0.33654 0.33794 0.33805 Eigenvalues --- 0.34622 0.35159 0.37201 0.37229 0.37234 Eigenvalues --- 0.37289 0.39020 0.40039 0.41915 0.43741 Eigenvalues --- 0.46160 0.46235 0.47659 0.50035 0.56514 Eigenvalues --- 0.83772 RFO step: Lambda=-2.90780101D-02 EMin= 1.61981289D-02 Quartic linear search produced a step of 0.24309. Iteration 1 RMS(Cart)= 0.03740385 RMS(Int)= 0.00364863 Iteration 2 RMS(Cart)= 0.00318048 RMS(Int)= 0.00270451 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00270449 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00270449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71636 -0.00708 -0.01960 -0.00932 -0.03093 2.68543 R2 2.59908 0.01026 -0.00507 0.02747 0.02232 2.62140 R3 2.86491 -0.01688 -0.01133 -0.03798 -0.04984 2.81507 R4 2.59704 0.01050 -0.00453 0.02792 0.02328 2.62032 R5 2.88704 -0.01947 -0.00909 -0.03764 -0.04770 2.83934 R6 2.66386 0.00149 0.00134 0.00348 0.00491 2.66877 R7 2.05806 0.00052 -0.00182 0.00225 0.00043 2.05849 R8 2.61665 0.00468 -0.00170 0.01253 0.01101 2.62766 R9 2.06042 -0.00032 -0.00190 -0.00040 -0.00230 2.05812 R10 2.66430 0.00120 0.00121 0.00232 0.00364 2.66793 R11 2.06134 -0.00040 -0.00191 -0.00061 -0.00252 2.05882 R12 2.05792 0.00082 -0.00185 0.00326 0.00140 2.05932 R13 2.64895 0.04268 -0.05681 0.14259 0.08578 2.73473 R14 2.86251 -0.04199 -0.05144 -0.06479 -0.11624 2.74627 R15 3.21851 0.02235 0.04522 0.01170 0.05828 3.27679 R16 3.46452 -0.02448 0.02709 -0.04449 -0.01604 3.44848 R17 2.21133 -0.02180 0.00520 -0.05658 -0.05137 2.15996 R18 2.11702 -0.00790 0.00166 -0.01829 -0.01663 2.10039 R19 2.10088 -0.00586 0.00027 -0.01203 -0.01176 2.08912 R20 2.15268 -0.01656 0.00153 -0.04136 -0.03983 2.11284 A1 2.08371 0.00062 0.00071 0.00540 0.00646 2.09017 A2 2.00282 0.00336 0.01372 -0.00380 0.00844 2.01126 A3 2.19576 -0.00401 -0.01461 -0.00149 -0.01502 2.18074 A4 2.10079 0.00097 0.00302 -0.00013 0.00339 2.10418 A5 2.01249 -0.00121 0.01233 -0.00881 0.00150 2.01399 A6 2.16990 0.00024 -0.01534 0.00893 -0.00493 2.16497 A7 2.08793 -0.00113 0.00094 -0.00499 -0.00443 2.08351 A8 2.10553 0.00119 -0.00077 0.00677 0.00619 2.11172 A9 2.08970 -0.00006 -0.00018 -0.00178 -0.00177 2.08793 A10 2.09818 0.00016 -0.00366 0.00390 0.00017 2.09835 A11 2.08409 -0.00043 0.00135 -0.00379 -0.00241 2.08168 A12 2.10089 0.00027 0.00231 -0.00009 0.00225 2.10314 A13 2.10113 0.00020 -0.00309 0.00250 -0.00065 2.10048 A14 2.09884 0.00034 0.00204 0.00107 0.00314 2.10198 A15 2.08321 -0.00054 0.00105 -0.00357 -0.00249 2.08073 A16 2.09438 -0.00084 0.00203 -0.00667 -0.00497 2.08941 A17 2.09943 0.00104 -0.00165 0.00775 0.00626 2.10569 A18 2.08937 -0.00020 -0.00038 -0.00108 -0.00129 2.08808 A19 1.93632 0.00803 -0.00709 0.07063 0.07031 2.00663 A20 1.99266 -0.00358 -0.02755 -0.03678 -0.07588 1.91678 A21 2.07120 -0.00845 -0.02144 -0.06742 -0.09972 1.97148 A22 1.88845 0.00560 0.02593 0.02226 0.04600 1.93445 A23 1.79634 0.00582 0.05768 0.03795 0.09511 1.89145 A24 1.75863 -0.00674 -0.00683 -0.02244 -0.03595 1.72268 A25 1.82956 -0.00027 -0.00225 0.02352 0.01957 1.84913 A26 1.85805 0.00078 -0.01644 0.02009 0.00058 1.85863 A27 1.95709 0.00349 0.01000 -0.00068 0.00737 1.96446 A28 1.94167 0.00443 0.05391 0.00886 0.06371 2.00538 A29 2.09712 -0.00819 -0.03017 -0.05630 -0.08545 2.01167 A30 1.77006 0.00087 -0.01282 0.01205 0.00206 1.77213 A31 1.78141 0.00732 0.00126 0.03228 0.03294 1.81435 A32 1.85135 0.00445 0.02157 0.03580 0.05720 1.90855 A33 2.06109 -0.00681 -0.02269 -0.03542 -0.06461 1.99648 A34 2.15847 -0.01583 -0.05407 -0.10869 -0.16133 1.99714 A35 1.83412 0.00639 0.05256 0.05440 0.11272 1.94684 A36 1.79743 0.00239 -0.00786 0.00935 0.00876 1.80619 D1 -0.02423 -0.00122 -0.00304 0.00032 -0.00208 -0.02630 D2 3.11972 -0.00157 -0.00424 0.00724 0.00440 3.12411 D3 -3.12293 -0.00047 0.00327 -0.00234 0.00128 -3.12166 D4 0.02101 -0.00083 0.00207 0.00458 0.00775 0.02876 D5 0.02085 0.00099 0.00295 -0.00098 0.00129 0.02214 D6 -3.12223 0.00044 0.00261 -0.00260 -0.00039 -3.12262 D7 3.11442 0.00037 -0.00379 0.00197 -0.00172 3.11270 D8 -0.02866 -0.00017 -0.00412 0.00035 -0.00340 -0.03206 D9 -0.17666 0.00376 0.02298 0.03550 0.06025 -0.11641 D10 2.10387 -0.00824 -0.02758 -0.05427 -0.08033 2.02354 D11 -2.17631 -0.00586 -0.03350 -0.03658 -0.06732 -2.24363 D12 3.01101 0.00441 0.02954 0.03245 0.06315 3.07416 D13 -0.99164 -0.00759 -0.02102 -0.05732 -0.07744 -1.06908 D14 1.01136 -0.00521 -0.02693 -0.03963 -0.06442 0.94694 D15 0.01178 0.00067 0.00113 0.00094 0.00188 0.01366 D16 -3.13718 0.00018 -0.00006 0.00167 0.00170 -3.13548 D17 -3.13238 0.00105 0.00258 -0.00666 -0.00517 -3.13755 D18 0.00184 0.00056 0.00139 -0.00593 -0.00534 -0.00351 D19 0.16057 -0.00561 -0.03032 -0.04912 -0.08021 0.08036 D20 2.21967 -0.00034 0.02291 -0.01869 0.00344 2.22311 D21 -2.14262 0.00272 0.00377 0.00602 0.00962 -2.13300 D22 -2.97856 -0.00598 -0.03167 -0.04188 -0.07350 -3.05206 D23 -0.91946 -0.00072 0.02156 -0.01144 0.01015 -0.90931 D24 1.00143 0.00235 0.00242 0.01326 0.01633 1.01776 D25 0.00369 0.00013 0.00086 -0.00157 -0.00094 0.00276 D26 3.13815 -0.00014 -0.00036 0.00119 0.00090 3.13905 D27 -3.13059 0.00061 0.00203 -0.00233 -0.00080 -3.13139 D28 0.00387 0.00034 0.00082 0.00043 0.00104 0.00491 D29 -0.00703 -0.00033 -0.00092 0.00097 0.00028 -0.00674 D30 3.13371 -0.00021 -0.00122 0.00157 0.00061 3.13432 D31 -3.14142 -0.00006 0.00031 -0.00179 -0.00156 3.14021 D32 -0.00068 0.00006 0.00001 -0.00120 -0.00123 -0.00191 D33 -0.00561 -0.00021 -0.00100 0.00042 -0.00030 -0.00591 D34 3.13747 0.00034 -0.00067 0.00202 0.00136 3.13882 D35 3.13683 -0.00032 -0.00070 -0.00018 -0.00063 3.13621 D36 -0.00328 0.00022 -0.00037 0.00142 0.00103 -0.00225 D37 2.00373 -0.00975 -0.01497 -0.05731 -0.06855 1.93518 D38 0.00236 -0.01260 -0.01809 -0.09792 -0.11387 -0.11152 D39 -2.05950 -0.01148 -0.02911 -0.07991 -0.10396 -2.16346 D40 -2.11430 0.00247 -0.02214 0.02582 0.00246 -2.11183 D41 2.16752 -0.00038 -0.02526 -0.01480 -0.04286 2.12466 D42 0.10566 0.00074 -0.03628 0.00321 -0.03295 0.07271 D43 -0.23658 0.00782 0.04403 0.06506 0.10643 -0.13015 D44 -2.23795 0.00497 0.04090 0.02444 0.06111 -2.17685 D45 1.98338 0.00609 0.02988 0.04246 0.07102 2.05439 D46 -1.94276 0.00721 0.02272 0.04539 0.06290 -1.87986 D47 2.26595 0.00445 0.02795 0.03520 0.05692 2.32287 D48 0.21803 0.00576 0.01771 0.04447 0.06197 0.27999 D49 2.19510 -0.00260 -0.00224 -0.03457 -0.03615 2.15895 D50 0.12063 -0.00535 0.00300 -0.04475 -0.04213 0.07849 D51 -1.92730 -0.00404 -0.00724 -0.03548 -0.03708 -1.96439 D52 0.24551 -0.00813 -0.04242 -0.06233 -0.10184 0.14367 D53 -1.82897 -0.01089 -0.03719 -0.07251 -0.10783 -1.93679 D54 2.40629 -0.00957 -0.04743 -0.06324 -0.10278 2.30352 Item Value Threshold Converged? Maximum Force 0.042679 0.000450 NO RMS Force 0.008820 0.000300 NO Maximum Displacement 0.218482 0.001800 NO RMS Displacement 0.038031 0.001200 NO Predicted change in Energy=-2.068500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.238535 0.090651 -1.556946 2 6 0 -3.818207 0.075477 -1.513673 3 6 0 -3.101282 1.261774 -1.476085 4 6 0 -3.796248 2.491142 -1.464320 5 6 0 -5.186442 2.509614 -1.486918 6 6 0 -5.915289 1.301255 -1.530007 7 1 0 -2.012328 1.258435 -1.448508 8 1 0 -3.231494 3.421836 -1.432374 9 1 0 -5.726126 3.455904 -1.471109 10 1 0 -7.004580 1.329174 -1.544744 11 16 0 -4.491468 -2.414271 -1.723097 12 8 0 -4.412957 -3.030238 -3.030263 13 8 0 -4.544962 -3.345183 -0.608414 14 6 0 -3.187798 -1.288347 -1.524344 15 1 0 -2.421388 -1.284916 -2.372312 16 1 0 -2.539184 -1.465144 -0.639231 17 6 0 -5.887993 -1.249950 -1.567625 18 1 0 -6.486588 -1.374366 -0.646555 19 1 0 -6.635877 -1.394151 -2.386132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421068 0.000000 3 C 2.438425 1.386612 0.000000 4 C 2.801987 2.416269 1.412254 0.000000 5 C 2.420537 2.792455 2.430044 1.390500 0.000000 6 C 1.387185 2.429105 2.814800 2.431149 1.411810 7 H 3.432767 2.159823 1.089309 2.168453 3.412026 8 H 3.891082 3.398376 2.164424 1.089109 2.157996 9 H 3.401476 3.881914 3.421116 2.157600 1.089483 10 H 2.157082 3.424280 3.904483 3.413214 2.168503 11 S 2.619227 2.587660 3.937885 4.961187 4.978295 12 O 3.548548 3.507027 4.749456 5.772187 5.802599 13 O 3.631214 3.612282 4.905214 5.946078 5.954991 14 C 2.471481 1.502512 2.552044 3.828623 4.291909 15 H 3.239340 2.130501 2.784082 4.119868 4.777856 16 H 3.247953 2.184963 2.907295 4.232397 4.850284 17 C 1.489672 2.458391 3.752719 4.287405 3.825312 18 H 2.129019 3.158195 4.370085 4.780044 4.181135 19 H 2.201080 3.295491 4.513921 4.899871 4.260145 6 7 8 9 10 6 C 0.000000 7 H 3.904047 0.000000 8 H 3.421864 2.483330 0.000000 9 H 2.163739 4.315284 2.495165 0.000000 10 H 1.089748 4.993680 4.316021 2.482508 0.000000 11 S 3.983677 4.439629 5.977641 6.003901 4.512308 12 O 4.823857 5.163108 6.751175 6.798927 5.284671 13 O 4.931178 5.321024 6.942381 6.956593 5.364332 14 C 3.761020 2.805990 4.711283 5.380878 4.628137 15 H 4.427765 2.736673 4.867573 5.848832 5.340785 16 H 4.454720 2.889705 4.999094 5.921599 5.344898 17 C 2.551628 4.618113 5.375952 4.709626 2.810547 18 H 2.875033 5.252977 5.849504 4.958800 2.895546 19 H 2.918460 5.412260 5.974379 5.018759 2.874087 11 12 13 14 15 11 S 0.000000 12 O 1.447156 0.000000 13 O 1.453265 2.445807 0.000000 14 C 1.734002 2.608254 2.628954 0.000000 15 H 2.445844 2.728625 3.444649 1.142999 0.000000 16 H 2.426318 3.417247 2.749299 1.111478 1.746404 17 C 1.824855 2.735775 2.667175 2.700815 3.558946 18 H 2.494163 3.567060 2.766856 3.414663 4.417249 19 H 2.465512 2.834265 3.367304 3.555716 4.215927 16 17 18 19 16 H 0.000000 17 C 3.481774 0.000000 18 H 3.948455 1.105515 0.000000 19 H 4.454166 1.118069 1.746083 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715852 0.730453 -0.013915 2 6 0 -0.695362 -0.689857 -0.055575 3 6 0 -1.878197 -1.413043 -0.031130 4 6 0 -3.110231 -0.724536 0.018992 5 6 0 -3.134914 0.665583 0.040223 6 6 0 -1.929827 1.400818 0.020121 7 1 0 -1.870485 -2.502015 -0.057052 8 1 0 -4.038322 -1.294207 0.035720 9 1 0 -4.083627 1.200282 0.072052 10 1 0 -1.962747 2.489973 0.034480 11 16 0 1.798231 -0.003191 0.024852 12 8 0 2.480786 -0.075980 1.298854 13 8 0 2.670498 0.053034 -1.136169 14 6 0 0.670550 -1.313106 -0.113786 15 1 0 0.714656 -2.077900 0.734501 16 1 0 0.805203 -1.962481 -1.005731 17 6 0 0.620062 1.386929 -0.073031 18 1 0 0.693927 1.984402 -1.000250 19 1 0 0.802041 2.137121 0.735778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5430895 0.6716369 0.5952394 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4163625864 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009933 0.001861 0.001059 Ang= 1.16 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) = -0.971106320513E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382909 -0.002770795 0.001084657 2 6 0.001943393 -0.005995935 0.002585223 3 6 -0.000777113 0.007094265 0.000730846 4 6 0.002921909 -0.004901495 0.000115302 5 6 -0.002988230 -0.004437802 -0.000359861 6 6 -0.000367755 0.006503613 -0.001154610 7 1 -0.000652700 -0.000206210 -0.000043352 8 1 -0.000177741 -0.000117395 -0.000082475 9 1 0.000206224 -0.000186153 0.000012678 10 1 0.000586694 -0.000147242 -0.000123563 11 16 -0.020305312 -0.015106261 0.009268837 12 8 -0.004025777 0.007571969 -0.003749633 13 8 -0.000223498 0.006824826 0.000800806 14 6 0.019655215 0.022457490 -0.012123854 15 1 -0.008636696 -0.006050118 0.008076729 16 1 -0.003392623 -0.000436944 0.000607902 17 6 0.010015054 -0.007664717 -0.010386871 18 1 0.001240420 -0.005271861 0.000923845 19 1 0.005361443 0.002840766 0.003817396 ------------------------------------------------------------------- Cartesian Forces: Max 0.022457490 RMS 0.006817037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019099780 RMS 0.003214702 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.20D-02 DEPred=-2.07D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 1.4270D+00 1.5579D+00 Trust test= 1.07D+00 RLast= 5.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01680 0.01898 0.02085 0.02127 Eigenvalues --- 0.02135 0.02189 0.02224 0.02240 0.03602 Eigenvalues --- 0.05285 0.06498 0.07309 0.07421 0.08120 Eigenvalues --- 0.08462 0.09017 0.10153 0.10413 0.11456 Eigenvalues --- 0.14077 0.15207 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.22000 0.22563 0.23346 0.24033 Eigenvalues --- 0.24631 0.33608 0.33654 0.33793 0.33805 Eigenvalues --- 0.34572 0.35212 0.37019 0.37221 0.37234 Eigenvalues --- 0.37281 0.38880 0.39858 0.41921 0.43548 Eigenvalues --- 0.46032 0.47661 0.47956 0.49196 0.54823 Eigenvalues --- 0.81935 RFO step: Lambda=-3.40037342D-03 EMin= 1.61877855D-02 Quartic linear search produced a step of 0.25379. Iteration 1 RMS(Cart)= 0.02390028 RMS(Int)= 0.00085305 Iteration 2 RMS(Cart)= 0.00059513 RMS(Int)= 0.00064509 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00064509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68543 0.00112 -0.00785 0.00890 0.00062 2.68605 R2 2.62140 0.00209 0.00566 0.00202 0.00766 2.62906 R3 2.81507 -0.00054 -0.01265 0.00687 -0.00583 2.80924 R4 2.62032 0.00178 0.00591 0.00125 0.00712 2.62744 R5 2.83934 -0.00488 -0.01211 -0.00142 -0.01377 2.82557 R6 2.66877 -0.00507 0.00125 -0.01489 -0.01362 2.65516 R7 2.05849 -0.00065 0.00011 -0.00280 -0.00269 2.05580 R8 2.62766 0.00116 0.00279 0.00056 0.00342 2.63109 R9 2.05812 -0.00019 -0.00058 -0.00065 -0.00124 2.05688 R10 2.66793 -0.00489 0.00092 -0.01444 -0.01347 2.65446 R11 2.05882 -0.00026 -0.00064 -0.00084 -0.00148 2.05735 R12 2.05932 -0.00059 0.00036 -0.00273 -0.00238 2.05695 R13 2.73473 -0.00005 0.02177 -0.02280 -0.00103 2.73370 R14 2.74627 -0.00375 -0.02950 0.00849 -0.02101 2.72527 R15 3.27679 0.01342 0.01479 0.01330 0.02834 3.30513 R16 3.44848 -0.01910 -0.00407 -0.03059 -0.03438 3.41410 R17 2.15996 -0.01180 -0.01304 -0.02573 -0.03877 2.12119 R18 2.10039 -0.00143 -0.00422 0.00066 -0.00356 2.09683 R19 2.08912 0.00069 -0.00298 0.00640 0.00342 2.09254 R20 2.11284 -0.00675 -0.01011 -0.01215 -0.02226 2.09058 A1 2.09017 -0.00031 0.00164 0.00112 0.00272 2.09289 A2 2.01126 0.00069 0.00214 -0.00133 0.00035 2.01161 A3 2.18074 -0.00036 -0.00381 0.00130 -0.00229 2.17845 A4 2.10418 -0.00051 0.00086 -0.00362 -0.00265 2.10154 A5 2.01399 -0.00196 0.00038 -0.00421 -0.00440 2.00959 A6 2.16497 0.00247 -0.00125 0.00778 0.00694 2.17191 A7 2.08351 -0.00060 -0.00112 -0.00151 -0.00276 2.08074 A8 2.11172 0.00008 0.00157 -0.00164 -0.00002 2.11170 A9 2.08793 0.00051 -0.00045 0.00320 0.00280 2.09074 A10 2.09835 0.00117 0.00004 0.00465 0.00466 2.10301 A11 2.08168 -0.00049 -0.00061 -0.00114 -0.00176 2.07992 A12 2.10314 -0.00068 0.00057 -0.00346 -0.00290 2.10025 A13 2.10048 0.00104 -0.00016 0.00344 0.00327 2.10375 A14 2.10198 -0.00061 0.00080 -0.00298 -0.00219 2.09979 A15 2.08073 -0.00043 -0.00063 -0.00046 -0.00109 2.07964 A16 2.08941 -0.00079 -0.00126 -0.00362 -0.00498 2.08443 A17 2.10569 0.00026 0.00159 -0.00005 0.00159 2.10728 A18 2.08808 0.00053 -0.00033 0.00368 0.00340 2.09147 A19 2.00663 0.00543 0.01784 0.03203 0.05151 2.05814 A20 1.91678 -0.00088 -0.01926 -0.00002 -0.02254 1.89424 A21 1.97148 -0.00452 -0.02531 -0.03075 -0.05849 1.91298 A22 1.93445 0.00033 0.01168 -0.00353 0.00787 1.94232 A23 1.89145 -0.00135 0.02414 -0.00745 0.01704 1.90849 A24 1.72268 0.00013 -0.00912 0.00498 -0.00574 1.71695 A25 1.84913 -0.00193 0.00497 -0.00167 0.00286 1.85199 A26 1.85863 0.00421 0.00015 0.04275 0.04266 1.90129 A27 1.96446 0.00111 0.00187 -0.00409 -0.00276 1.96169 A28 2.00538 -0.00249 0.01617 -0.04015 -0.02448 1.98091 A29 2.01167 -0.00149 -0.02169 -0.00985 -0.03138 1.98028 A30 1.77213 0.00121 0.00052 0.01689 0.01710 1.78922 A31 1.81435 0.00337 0.00836 0.00502 0.01334 1.82769 A32 1.90855 0.00131 0.01452 0.01796 0.03294 1.94149 A33 1.99648 -0.00181 -0.01640 -0.00382 -0.02153 1.97494 A34 1.99714 -0.00462 -0.04094 -0.02185 -0.06255 1.93459 A35 1.94684 -0.00009 0.02861 -0.00630 0.02344 1.97028 A36 1.80619 0.00150 0.00222 0.00829 0.01189 1.81809 D1 -0.02630 -0.00013 -0.00053 0.02123 0.02102 -0.00528 D2 3.12411 0.00015 0.00112 0.02827 0.02980 -3.12927 D3 -3.12166 -0.00058 0.00032 -0.00333 -0.00276 -3.12441 D4 0.02876 -0.00030 0.00197 0.00370 0.00603 0.03479 D5 0.02214 0.00000 0.00033 -0.01779 -0.01769 0.00444 D6 -3.12262 -0.00019 -0.00010 -0.01571 -0.01590 -3.13853 D7 3.11270 0.00053 -0.00044 0.00925 0.00859 3.12129 D8 -0.03206 0.00035 -0.00086 0.01132 0.01038 -0.02168 D9 -0.11641 0.00077 0.01529 0.00723 0.02286 -0.09355 D10 2.02354 -0.00206 -0.02039 -0.00634 -0.02637 1.99716 D11 -2.24363 -0.00040 -0.01709 0.01378 -0.00275 -2.24638 D12 3.07416 0.00028 0.01603 -0.01878 -0.00240 3.07176 D13 -1.06908 -0.00255 -0.01965 -0.03234 -0.05163 -1.12071 D14 0.94694 -0.00088 -0.01635 -0.01223 -0.02801 0.91893 D15 0.01366 0.00019 0.00048 -0.01002 -0.00971 0.00395 D16 -3.13548 0.00015 0.00043 -0.00157 -0.00116 -3.13664 D17 -3.13755 -0.00014 -0.00131 -0.01776 -0.01942 3.12622 D18 -0.00351 -0.00018 -0.00136 -0.00931 -0.01087 -0.01438 D19 0.08036 -0.00150 -0.02036 -0.01483 -0.03505 0.04531 D20 2.22311 -0.00321 0.00087 -0.04002 -0.03911 2.18400 D21 -2.13300 0.00107 0.00244 0.00165 0.00433 -2.12867 D22 -3.05206 -0.00119 -0.01865 -0.00745 -0.02581 -3.07787 D23 -0.90931 -0.00290 0.00258 -0.03264 -0.02987 -0.93919 D24 1.01776 0.00138 0.00415 0.00903 0.01358 1.03134 D25 0.00276 -0.00012 -0.00024 -0.00441 -0.00466 -0.00191 D26 3.13905 -0.00002 0.00023 0.00462 0.00493 -3.13921 D27 -3.13139 -0.00009 -0.00020 -0.01273 -0.01309 3.13870 D28 0.00491 0.00002 0.00026 -0.00369 -0.00350 0.00140 D29 -0.00674 -0.00001 0.00007 0.00770 0.00788 0.00113 D30 3.13432 0.00009 0.00015 0.00710 0.00731 -3.14155 D31 3.14021 -0.00012 -0.00040 -0.00146 -0.00183 3.13839 D32 -0.00191 -0.00002 -0.00031 -0.00206 -0.00240 -0.00430 D33 -0.00591 0.00006 -0.00008 0.00353 0.00348 -0.00242 D34 3.13882 0.00024 0.00034 0.00148 0.00171 3.14054 D35 3.13621 -0.00004 -0.00016 0.00412 0.00405 3.14025 D36 -0.00225 0.00015 0.00026 0.00208 0.00228 0.00003 D37 1.93518 -0.00382 -0.01740 -0.01635 -0.03303 1.90215 D38 -0.11152 -0.00634 -0.02890 -0.04560 -0.07370 -0.18521 D39 -2.16346 -0.00490 -0.02639 -0.02968 -0.05515 -2.21861 D40 -2.11183 0.00287 0.00063 0.02293 0.02330 -2.08854 D41 2.12466 0.00035 -0.01088 -0.00632 -0.01738 2.10728 D42 0.07271 0.00179 -0.00836 0.00960 0.00117 0.07388 D43 -0.13015 0.00153 0.02701 0.01581 0.04228 -0.08787 D44 -2.17685 -0.00099 0.01551 -0.01344 0.00161 -2.17524 D45 2.05439 0.00045 0.01802 0.00247 0.02015 2.07454 D46 -1.87986 0.00100 0.01596 -0.00501 0.00934 -1.87052 D47 2.32287 -0.00034 0.01444 -0.01851 -0.00552 2.31734 D48 0.27999 0.00091 0.01573 -0.00997 0.00533 0.28532 D49 2.15895 -0.00167 -0.00917 -0.01803 -0.02721 2.13174 D50 0.07849 -0.00301 -0.01069 -0.03154 -0.04208 0.03641 D51 -1.96439 -0.00176 -0.00941 -0.02300 -0.03123 -1.99561 D52 0.14367 -0.00164 -0.02585 -0.01389 -0.03899 0.10467 D53 -1.93679 -0.00298 -0.02737 -0.02740 -0.05386 -1.99065 D54 2.30352 -0.00173 -0.02608 -0.01886 -0.04301 2.26051 Item Value Threshold Converged? Maximum Force 0.019100 0.000450 NO RMS Force 0.003215 0.000300 NO Maximum Displacement 0.104555 0.001800 NO RMS Displacement 0.023990 0.001200 NO Predicted change in Energy=-2.866905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.229145 0.088723 -1.549742 2 6 0 -3.808419 0.077829 -1.507495 3 6 0 -3.096500 1.271274 -1.462583 4 6 0 -3.798160 2.488555 -1.454596 5 6 0 -5.189864 2.502102 -1.493455 6 6 0 -5.914282 1.299524 -1.539867 7 1 0 -2.008979 1.274093 -1.434642 8 1 0 -3.240014 3.422428 -1.421693 9 1 0 -5.730511 3.447052 -1.487177 10 1 0 -7.002120 1.323458 -1.568953 11 16 0 -4.500337 -2.418396 -1.697902 12 8 0 -4.463034 -2.982531 -3.029457 13 8 0 -4.543235 -3.328356 -0.579901 14 6 0 -3.182335 -1.279631 -1.539509 15 1 0 -2.449203 -1.322707 -2.388410 16 1 0 -2.538493 -1.469201 -0.655919 17 6 0 -5.873333 -1.250847 -1.572410 18 1 0 -6.459588 -1.429694 -0.650194 19 1 0 -6.611192 -1.364980 -2.388753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421396 0.000000 3 C 2.440123 1.390380 0.000000 4 C 2.795704 2.411328 1.405049 0.000000 5 C 2.414354 2.790284 2.428593 1.392312 0.000000 6 C 1.391240 2.434799 2.818983 2.428793 1.404681 7 H 3.433339 2.162022 1.087883 2.162518 3.410205 8 H 3.884151 3.393639 2.156324 1.088453 2.157329 9 H 3.396124 3.878984 3.416523 2.157257 1.088701 10 H 2.160643 3.428571 3.907417 3.411142 2.163140 11 S 2.615103 2.597334 3.954719 4.962904 4.972781 12 O 3.494150 3.480042 4.734698 5.731930 5.741845 13 O 3.617664 3.605895 4.901915 5.929306 5.936914 14 C 2.462099 1.495227 2.553508 3.819119 4.281798 15 H 3.228556 2.141256 2.829290 4.149386 4.789711 16 H 3.235067 2.175131 2.910718 4.229477 4.847936 17 C 1.486587 2.456311 3.752861 4.278241 3.815494 18 H 2.151457 3.168010 4.389256 4.804470 4.216907 19 H 2.174224 3.273202 4.490066 4.861638 4.216166 6 7 8 9 10 6 C 0.000000 7 H 3.906803 0.000000 8 H 3.416489 2.476077 0.000000 9 H 2.156020 4.309793 2.491480 0.000000 10 H 1.088490 4.995192 4.310546 2.476556 0.000000 11 S 3.980848 4.462135 5.981633 5.996768 4.503002 12 O 4.760357 5.165721 6.715965 6.732360 5.207837 13 O 4.921238 5.323117 6.926766 6.938222 5.353850 14 C 3.757070 2.812342 4.703888 5.370053 4.622521 15 H 4.427515 2.801221 4.906753 5.859164 5.329423 16 H 4.454566 2.900423 5.000657 5.920263 5.343833 17 C 2.550908 4.618175 5.366246 4.700843 2.810911 18 H 2.921902 5.266284 5.874007 5.001474 2.952677 19 H 2.881992 5.390306 5.934587 4.974344 2.837710 11 12 13 14 15 11 S 0.000000 12 O 1.446610 0.000000 13 O 1.442149 2.475147 0.000000 14 C 1.749001 2.600001 2.640108 0.000000 15 H 2.425796 2.687280 3.417353 1.122484 0.000000 16 H 2.415684 3.409943 2.735183 1.109595 1.740964 17 C 1.806665 2.666581 2.658999 2.691353 3.520751 18 H 2.431849 3.472524 2.698568 3.399086 4.372188 19 H 2.458184 2.764336 3.376868 3.533491 4.162203 16 17 18 19 16 H 0.000000 17 C 3.465371 0.000000 18 H 3.921298 1.107323 0.000000 19 H 4.427240 1.106290 1.746356 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705560 0.721139 -0.027365 2 6 0 -0.696031 -0.700063 -0.048818 3 6 0 -1.889949 -1.412267 -0.026855 4 6 0 -3.106570 -0.710491 0.011962 5 6 0 -3.118895 0.681642 0.030591 6 6 0 -1.915790 1.406363 0.009509 7 1 0 -1.893593 -2.500084 -0.038360 8 1 0 -4.040707 -1.268827 0.031402 9 1 0 -4.063336 1.222378 0.060707 10 1 0 -1.938814 2.494521 0.023412 11 16 0 1.806080 -0.006017 0.013518 12 8 0 2.432274 -0.023534 1.317456 13 8 0 2.662395 0.019912 -1.146588 14 6 0 0.661711 -1.325948 -0.071367 15 1 0 0.745020 -2.046305 0.785438 16 1 0 0.809774 -1.982989 -0.953169 17 6 0 0.633305 1.365249 -0.077409 18 1 0 0.768288 1.937591 -1.015688 19 1 0 0.785402 2.115212 0.721528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5373619 0.6754821 0.5993882 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9762164905 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008164 0.001235 0.001507 Ang= 0.96 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) = -0.100379814995 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793739 0.000418683 0.001302255 2 6 -0.000561035 -0.002605268 0.000725469 3 6 -0.000552869 0.001593084 0.000175149 4 6 0.001943635 -0.000825605 -0.000204446 5 6 -0.001881549 -0.000644119 0.000006462 6 6 -0.000104584 0.001037846 -0.000346199 7 1 0.000119770 -0.000621828 0.000078973 8 1 -0.000106887 0.000691314 0.000156566 9 1 0.000150938 0.000643947 -0.000022380 10 1 0.000004771 -0.000528695 -0.000033897 11 16 -0.014848591 -0.000102193 -0.008137825 12 8 -0.001340860 -0.000133281 -0.001044833 13 8 0.000430199 -0.000105964 0.004951269 14 6 0.012801220 0.010619534 -0.001827584 15 1 -0.002985402 -0.002648976 0.002178352 16 1 -0.000881738 0.000683607 0.001200931 17 6 0.007143016 -0.007793952 0.000998952 18 1 -0.001467498 -0.000024679 0.000548266 19 1 0.001343727 0.000346544 -0.000705480 ------------------------------------------------------------------- Cartesian Forces: Max 0.014848591 RMS 0.003650605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010621097 RMS 0.001639553 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.27D-03 DEPred=-2.87D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 2.4000D+00 7.1746D-01 Trust test= 1.14D+00 RLast= 2.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01622 0.01682 0.01891 0.02085 0.02127 Eigenvalues --- 0.02135 0.02189 0.02223 0.02240 0.03476 Eigenvalues --- 0.05124 0.06449 0.07347 0.07552 0.08249 Eigenvalues --- 0.08465 0.09156 0.10047 0.10746 0.11994 Eigenvalues --- 0.13256 0.15072 0.16000 0.16000 0.16001 Eigenvalues --- 0.16063 0.22000 0.22593 0.23363 0.24058 Eigenvalues --- 0.24627 0.32974 0.33654 0.33768 0.33803 Eigenvalues --- 0.33815 0.35250 0.36073 0.37230 0.37248 Eigenvalues --- 0.37297 0.38838 0.40172 0.41939 0.43824 Eigenvalues --- 0.45906 0.47483 0.47672 0.48953 0.53679 Eigenvalues --- 0.77716 RFO step: Lambda=-7.74643043D-04 EMin= 1.62174129D-02 Quartic linear search produced a step of 0.24112. Iteration 1 RMS(Cart)= 0.01090497 RMS(Int)= 0.00013743 Iteration 2 RMS(Cart)= 0.00012417 RMS(Int)= 0.00006765 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68605 0.00004 0.00015 -0.00111 -0.00098 2.68507 R2 2.62906 0.00058 0.00185 0.00081 0.00265 2.63172 R3 2.80924 0.00144 -0.00141 0.00303 0.00163 2.81088 R4 2.62744 0.00065 0.00172 0.00121 0.00292 2.63036 R5 2.82557 -0.00163 -0.00332 -0.00212 -0.00545 2.82012 R6 2.65516 -0.00027 -0.00328 0.00097 -0.00231 2.65284 R7 2.05580 0.00012 -0.00065 0.00068 0.00003 2.05583 R8 2.63109 0.00154 0.00083 0.00395 0.00478 2.63587 R9 2.05688 0.00054 -0.00030 0.00206 0.00176 2.05864 R10 2.65446 -0.00010 -0.00325 0.00121 -0.00204 2.65243 R11 2.05735 0.00048 -0.00036 0.00187 0.00151 2.05886 R12 2.05695 -0.00002 -0.00057 0.00016 -0.00041 2.05653 R13 2.73370 0.00098 -0.00025 0.00266 0.00241 2.73611 R14 2.72527 0.00389 -0.00507 0.01167 0.00661 2.73188 R15 3.30513 0.01062 0.00683 0.00981 0.01665 3.32178 R16 3.41410 -0.00960 -0.00829 -0.01661 -0.02489 3.38921 R17 2.12119 -0.00350 -0.00935 -0.00721 -0.01656 2.10463 R18 2.09683 0.00033 -0.00086 0.00175 0.00089 2.09772 R19 2.09254 0.00124 0.00082 0.00392 0.00475 2.09728 R20 2.09058 -0.00041 -0.00537 0.00119 -0.00418 2.08641 A1 2.09289 0.00000 0.00066 0.00106 0.00166 2.09454 A2 2.01161 0.00083 0.00009 0.00073 0.00075 2.01236 A3 2.17845 -0.00083 -0.00055 -0.00166 -0.00222 2.17623 A4 2.10154 -0.00006 -0.00064 -0.00132 -0.00197 2.09957 A5 2.00959 -0.00030 -0.00106 0.00142 0.00032 2.00991 A6 2.17191 0.00036 0.00167 -0.00004 0.00167 2.17358 A7 2.08074 0.00025 -0.00067 0.00195 0.00126 2.08200 A8 2.11170 -0.00076 0.00000 -0.00572 -0.00571 2.10599 A9 2.09074 0.00051 0.00068 0.00377 0.00445 2.09519 A10 2.10301 -0.00020 0.00112 -0.00119 -0.00008 2.10293 A11 2.07992 0.00056 -0.00042 0.00404 0.00361 2.08353 A12 2.10025 -0.00036 -0.00070 -0.00283 -0.00353 2.09672 A13 2.10375 -0.00017 0.00079 -0.00133 -0.00055 2.10321 A14 2.09979 -0.00038 -0.00053 -0.00281 -0.00333 2.09646 A15 2.07964 0.00055 -0.00026 0.00414 0.00388 2.08352 A16 2.08443 0.00017 -0.00120 0.00088 -0.00034 2.08409 A17 2.10728 -0.00063 0.00038 -0.00454 -0.00415 2.10313 A18 2.09147 0.00046 0.00082 0.00366 0.00449 2.09596 A19 2.05814 0.00131 0.01242 0.00603 0.01858 2.07672 A20 1.89424 0.00094 -0.00543 0.01003 0.00435 1.89859 A21 1.91298 -0.00013 -0.01410 0.00235 -0.01191 1.90107 A22 1.94232 -0.00140 0.00190 -0.01526 -0.01339 1.92892 A23 1.90849 -0.00123 0.00411 -0.00792 -0.00375 1.90474 A24 1.71695 0.00033 -0.00138 0.00459 0.00304 1.71999 A25 1.85199 -0.00221 0.00069 -0.00614 -0.00551 1.84648 A26 1.90129 0.00260 0.01029 0.01888 0.02924 1.93053 A27 1.96169 0.00006 -0.00067 -0.00708 -0.00794 1.95375 A28 1.98091 -0.00143 -0.00590 -0.01353 -0.01953 1.96137 A29 1.98028 0.00082 -0.00757 0.00077 -0.00688 1.97340 A30 1.78922 0.00038 0.00412 0.00804 0.01189 1.80111 A31 1.82769 0.00129 0.00322 -0.00070 0.00251 1.83020 A32 1.94149 -0.00087 0.00794 -0.00327 0.00476 1.94625 A33 1.97494 -0.00018 -0.00519 -0.00227 -0.00753 1.96742 A34 1.93459 0.00060 -0.01508 0.01293 -0.00218 1.93242 A35 1.97028 -0.00123 0.00565 -0.00763 -0.00189 1.96839 A36 1.81809 0.00034 0.00287 0.00132 0.00426 1.82235 D1 -0.00528 0.00010 0.00507 0.00834 0.01347 0.00818 D2 -3.12927 0.00015 0.00719 0.00429 0.01154 -3.11773 D3 -3.12441 -0.00006 -0.00066 0.00224 0.00162 -3.12280 D4 0.03479 -0.00001 0.00145 -0.00182 -0.00031 0.03447 D5 0.00444 -0.00010 -0.00427 -0.00638 -0.01069 -0.00625 D6 -3.13853 -0.00009 -0.00383 -0.00399 -0.00785 3.13681 D7 3.12129 0.00010 0.00207 0.00038 0.00239 3.12368 D8 -0.02168 0.00011 0.00250 0.00277 0.00523 -0.01645 D9 -0.09355 -0.00054 0.00551 0.00036 0.00593 -0.08762 D10 1.99716 0.00049 -0.00636 0.01368 0.00735 2.00451 D11 -2.24638 0.00022 -0.00066 0.01167 0.01103 -2.23535 D12 3.07176 -0.00072 -0.00058 -0.00612 -0.00661 3.06515 D13 -1.12071 0.00030 -0.01245 0.00719 -0.00519 -1.12590 D14 0.91893 0.00003 -0.00675 0.00518 -0.00151 0.91742 D15 0.00395 -0.00003 -0.00234 -0.00538 -0.00776 -0.00381 D16 -3.13664 -0.00006 -0.00028 -0.00677 -0.00706 3.13948 D17 3.12622 -0.00010 -0.00468 -0.00092 -0.00566 3.12056 D18 -0.01438 -0.00013 -0.00262 -0.00231 -0.00496 -0.01934 D19 0.04531 0.00010 -0.00845 0.00176 -0.00659 0.03873 D20 2.18400 -0.00145 -0.00943 -0.00747 -0.01691 2.16708 D21 -2.12867 0.00058 0.00105 0.00958 0.01070 -2.11797 D22 -3.07787 0.00016 -0.00622 -0.00247 -0.00857 -3.08644 D23 -0.93919 -0.00140 -0.00720 -0.01170 -0.01889 -0.95808 D24 1.03134 0.00064 0.00327 0.00535 0.00872 1.04005 D25 -0.00191 -0.00002 -0.00112 0.00063 -0.00048 -0.00239 D26 -3.13921 -0.00007 0.00119 -0.00337 -0.00217 -3.14137 D27 3.13870 0.00001 -0.00316 0.00200 -0.00118 3.13752 D28 0.00140 -0.00004 -0.00085 -0.00200 -0.00286 -0.00146 D29 0.00113 0.00002 0.00190 0.00125 0.00317 0.00431 D30 -3.14155 0.00004 0.00176 0.00082 0.00258 -3.13897 D31 3.13839 0.00007 -0.00044 0.00532 0.00489 -3.13991 D32 -0.00430 0.00008 -0.00058 0.00488 0.00430 -0.00001 D33 -0.00242 0.00005 0.00084 0.00167 0.00250 0.00008 D34 3.14054 0.00004 0.00041 -0.00069 -0.00032 3.14021 D35 3.14025 0.00003 0.00098 0.00210 0.00309 -3.13984 D36 0.00003 0.00002 0.00055 -0.00026 0.00027 0.00029 D37 1.90215 -0.00012 -0.00796 0.00610 -0.00186 1.90029 D38 -0.18521 -0.00104 -0.01777 -0.00529 -0.02293 -0.20815 D39 -2.21861 -0.00110 -0.01330 -0.00676 -0.02002 -2.23864 D40 -2.08854 0.00128 0.00562 0.01025 0.01581 -2.07273 D41 2.10728 0.00036 -0.00419 -0.00114 -0.00526 2.10202 D42 0.07388 0.00030 0.00028 -0.00261 -0.00235 0.07153 D43 -0.08787 -0.00042 0.01019 -0.00158 0.00857 -0.07930 D44 -2.17524 -0.00134 0.00039 -0.01297 -0.01250 -2.18774 D45 2.07454 -0.00140 0.00486 -0.01445 -0.00959 2.06496 D46 -1.87052 -0.00073 0.00225 -0.01318 -0.01106 -1.88158 D47 2.31734 -0.00077 -0.00133 -0.01565 -0.01707 2.30027 D48 0.28532 -0.00082 0.00128 -0.02101 -0.01979 0.26553 D49 2.13174 -0.00140 -0.00656 -0.01679 -0.02335 2.10839 D50 0.03641 -0.00144 -0.01015 -0.01926 -0.02936 0.00706 D51 -1.99561 -0.00149 -0.00753 -0.02462 -0.03207 -2.02769 D52 0.10467 0.00042 -0.00940 0.00072 -0.00862 0.09605 D53 -1.99065 0.00038 -0.01299 -0.00175 -0.01463 -2.00528 D54 2.26051 0.00033 -0.01037 -0.00711 -0.01735 2.24316 Item Value Threshold Converged? Maximum Force 0.010621 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.050621 0.001800 NO RMS Displacement 0.010883 0.001200 NO Predicted change in Energy=-5.287110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.223563 0.086951 -1.546299 2 6 0 -3.803201 0.078237 -1.509003 3 6 0 -3.094728 1.275317 -1.458728 4 6 0 -3.798425 2.490002 -1.449961 5 6 0 -5.192533 2.500579 -1.493979 6 6 0 -5.912993 1.296965 -1.542491 7 1 0 -2.007262 1.275576 -1.428010 8 1 0 -3.245373 3.427744 -1.410844 9 1 0 -5.732482 3.446860 -1.489359 10 1 0 -7.000648 1.313071 -1.575364 11 16 0 -4.505727 -2.414918 -1.698062 12 8 0 -4.489822 -2.978351 -3.031728 13 8 0 -4.538165 -3.307031 -0.560972 14 6 0 -3.175762 -1.275197 -1.549293 15 1 0 -2.457161 -1.349129 -2.396951 16 1 0 -2.538806 -1.463746 -0.659921 17 6 0 -5.866983 -1.253867 -1.573351 18 1 0 -6.458712 -1.439955 -0.653047 19 1 0 -6.596399 -1.360412 -2.395295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420878 0.000000 3 C 2.439636 1.391928 0.000000 4 C 2.795523 2.412492 1.403825 0.000000 5 C 2.414394 2.792527 2.429669 1.394843 0.000000 6 C 1.392645 2.436727 2.819593 2.429670 1.403603 7 H 3.430949 2.159995 1.087899 2.164157 3.413346 8 H 3.884904 3.397058 2.158223 1.089384 2.158235 9 H 3.398709 3.882026 3.416764 2.158172 1.089502 10 H 2.159223 3.428248 3.907843 3.413960 2.164735 11 S 2.607235 2.597134 3.958034 4.961861 4.967440 12 O 3.484387 3.483226 4.744924 5.734361 5.733859 13 O 3.599966 3.591515 4.887473 5.911269 5.918364 14 C 2.459461 1.492343 2.553408 3.817630 4.280994 15 H 3.230932 2.153521 2.859104 4.175489 4.808105 16 H 3.224632 2.167337 2.906821 4.224089 4.842911 17 C 1.487453 2.457201 3.754372 4.279102 3.815370 18 H 2.157530 3.176367 4.397523 4.812147 4.223527 19 H 2.168025 3.264533 4.481732 4.852628 4.206003 6 7 8 9 10 6 C 0.000000 7 H 3.907466 0.000000 8 H 3.416686 2.482950 0.000000 9 H 2.158113 4.312249 2.488421 0.000000 10 H 1.088271 4.995700 4.312888 2.483686 0.000000 11 S 3.972742 4.464863 5.983952 5.992405 4.487492 12 O 4.745689 5.179856 6.724133 6.723573 5.180883 13 O 4.904112 5.306365 6.910195 6.921224 5.332744 14 C 3.756128 2.808299 4.705494 5.370124 4.618394 15 H 4.435616 2.833784 4.940871 5.878176 5.329690 16 H 4.448100 2.894199 4.998980 5.916213 5.334490 17 C 2.551434 4.616996 5.368122 4.703400 2.806131 18 H 2.929104 5.271630 5.881692 5.010767 2.953560 19 H 2.873320 5.379986 5.926631 4.967588 2.825458 11 12 13 14 15 11 S 0.000000 12 O 1.447886 0.000000 13 O 1.445646 2.492990 0.000000 14 C 1.757812 2.612489 2.638422 0.000000 15 H 2.412670 2.681234 3.396289 1.113723 0.000000 16 H 2.418934 3.424319 2.721200 1.110066 1.742722 17 C 1.793491 2.645237 2.646914 2.691413 3.509171 18 H 2.420075 3.449828 2.680103 3.407075 4.365989 19 H 2.443159 2.731380 3.374966 3.524732 4.139254 16 17 18 19 16 H 0.000000 17 C 3.457625 0.000000 18 H 3.919984 1.109834 0.000000 19 H 4.414325 1.104079 1.749490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699526 0.715683 -0.033915 2 6 0 -0.695267 -0.705165 -0.042029 3 6 0 -1.894723 -1.411089 -0.021050 4 6 0 -3.107135 -0.704241 0.012841 5 6 0 -3.112986 0.690504 0.028303 6 6 0 -1.907064 1.408356 0.005006 7 1 0 -1.898488 -2.498952 -0.029097 8 1 0 -4.046722 -1.255290 0.029501 9 1 0 -4.057408 1.232956 0.057084 10 1 0 -1.919544 2.496500 0.015972 11 16 0 1.805357 -0.006038 0.014593 12 8 0 2.431090 0.004033 1.320246 13 8 0 2.642856 0.000310 -1.163731 14 6 0 0.657371 -1.335519 -0.052569 15 1 0 0.769878 -2.036640 0.805422 16 1 0 0.802520 -1.991275 -0.936403 17 6 0 0.642289 1.355674 -0.083512 18 1 0 0.785842 1.927702 -1.023676 19 1 0 0.788896 2.101628 0.717144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5288891 0.6770358 0.6011873 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 341.0822581655 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004282 -0.000448 0.000765 Ang= 0.50 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) = -0.101087464974 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591951 0.001305165 0.000720594 2 6 -0.000858981 -0.000577427 -0.000114100 3 6 -0.000633348 0.000713619 -0.000020661 4 6 0.000430272 -0.000414455 -0.000011135 5 6 -0.000386243 -0.000368324 0.000041209 6 6 0.000390968 0.000309459 0.000227286 7 1 0.000159673 -0.000221994 -0.000011757 8 1 -0.000173689 0.000091068 0.000029749 9 1 0.000184107 0.000072275 -0.000064405 10 1 -0.000070257 -0.000147965 -0.000001376 11 16 -0.010802417 -0.001356969 -0.005454142 12 8 -0.000060143 -0.001108679 0.001238056 13 8 0.000751379 0.000205951 0.000961849 14 6 0.008144001 0.005389902 0.000568844 15 1 -0.000225638 -0.000409253 0.000017155 16 1 -0.000381299 0.000393013 0.000794383 17 6 0.004597348 -0.004843202 0.002812639 18 1 -0.001320242 0.000846799 -0.000166336 19 1 -0.000337441 0.000121018 -0.001567852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010802417 RMS 0.002342221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008340417 RMS 0.000998857 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -7.08D-04 DEPred=-5.29D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4000D+00 3.1789D-01 Trust test= 1.34D+00 RLast= 1.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01623 0.01714 0.01798 0.02086 0.02127 Eigenvalues --- 0.02133 0.02188 0.02223 0.02240 0.03111 Eigenvalues --- 0.04737 0.06439 0.07395 0.07625 0.08352 Eigenvalues --- 0.08654 0.09503 0.10023 0.10776 0.11525 Eigenvalues --- 0.13522 0.15231 0.15967 0.16000 0.16000 Eigenvalues --- 0.16004 0.22000 0.22588 0.23314 0.23998 Eigenvalues --- 0.24637 0.33425 0.33656 0.33716 0.33799 Eigenvalues --- 0.33824 0.35261 0.35594 0.37229 0.37257 Eigenvalues --- 0.37526 0.39627 0.40174 0.41940 0.43905 Eigenvalues --- 0.45375 0.46583 0.47675 0.48815 0.52564 Eigenvalues --- 0.68866 RFO step: Lambda=-2.73680227D-04 EMin= 1.62348076D-02 Quartic linear search produced a step of 0.56378. Iteration 1 RMS(Cart)= 0.00891937 RMS(Int)= 0.00007780 Iteration 2 RMS(Cart)= 0.00007472 RMS(Int)= 0.00002911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68507 -0.00024 -0.00055 -0.00182 -0.00237 2.68270 R2 2.63172 -0.00010 0.00150 -0.00019 0.00130 2.63302 R3 2.81088 0.00144 0.00092 0.00252 0.00343 2.81431 R4 2.63036 0.00005 0.00165 0.00031 0.00196 2.63232 R5 2.82012 -0.00025 -0.00307 0.00067 -0.00239 2.81773 R6 2.65284 -0.00048 -0.00130 -0.00202 -0.00332 2.64952 R7 2.05583 0.00016 0.00002 0.00036 0.00038 2.05621 R8 2.63587 -0.00009 0.00270 -0.00115 0.00155 2.63742 R9 2.05864 -0.00001 0.00099 -0.00078 0.00022 2.05885 R10 2.65243 -0.00038 -0.00115 -0.00195 -0.00310 2.64933 R11 2.05886 -0.00003 0.00085 -0.00081 0.00004 2.05890 R12 2.05653 0.00007 -0.00023 0.00014 -0.00009 2.05644 R13 2.73611 -0.00071 0.00136 -0.00403 -0.00267 2.73344 R14 2.73188 0.00061 0.00373 -0.00385 -0.00012 2.73175 R15 3.32178 0.00834 0.00939 0.01216 0.02155 3.34333 R16 3.38921 -0.00402 -0.01403 -0.00446 -0.01851 3.37070 R17 2.10463 -0.00013 -0.00933 0.00067 -0.00867 2.09596 R18 2.09772 0.00035 0.00050 0.00095 0.00145 2.09917 R19 2.09728 0.00042 0.00268 0.00081 0.00348 2.10076 R20 2.08641 0.00138 -0.00236 0.00455 0.00219 2.08860 A1 2.09454 -0.00012 0.00093 0.00051 0.00142 2.09597 A2 2.01236 0.00067 0.00042 0.00022 0.00062 2.01298 A3 2.17623 -0.00056 -0.00125 -0.00071 -0.00199 2.17424 A4 2.09957 -0.00010 -0.00111 -0.00094 -0.00207 2.09750 A5 2.00991 0.00019 0.00018 0.00189 0.00209 2.01200 A6 2.17358 -0.00009 0.00094 -0.00086 0.00006 2.17365 A7 2.08200 0.00016 0.00071 0.00042 0.00113 2.08313 A8 2.10599 -0.00031 -0.00322 -0.00088 -0.00410 2.10190 A9 2.09519 0.00015 0.00251 0.00046 0.00297 2.09816 A10 2.10293 -0.00008 -0.00004 0.00010 0.00005 2.10298 A11 2.08353 0.00024 0.00204 0.00075 0.00278 2.08632 A12 2.09672 -0.00016 -0.00199 -0.00085 -0.00283 2.09389 A13 2.10321 -0.00002 -0.00031 0.00008 -0.00023 2.10297 A14 2.09646 -0.00019 -0.00188 -0.00079 -0.00267 2.09379 A15 2.08352 0.00021 0.00219 0.00072 0.00291 2.08643 A16 2.08409 0.00015 -0.00019 -0.00016 -0.00036 2.08374 A17 2.10313 -0.00023 -0.00234 -0.00008 -0.00242 2.10071 A18 2.09596 0.00008 0.00253 0.00024 0.00277 2.09873 A19 2.07672 -0.00035 0.01048 -0.00296 0.00754 2.08426 A20 1.89859 0.00076 0.00245 0.00356 0.00604 1.90463 A21 1.90107 0.00092 -0.00671 0.00633 -0.00039 1.90068 A22 1.92892 -0.00084 -0.00755 -0.00688 -0.01444 1.91449 A23 1.90474 -0.00012 -0.00211 0.00115 -0.00100 1.90374 A24 1.71999 -0.00034 0.00171 -0.00056 0.00113 1.72111 A25 1.84648 -0.00144 -0.00311 -0.00294 -0.00608 1.84040 A26 1.93053 0.00088 0.01649 0.00249 0.01898 1.94952 A27 1.95375 0.00002 -0.00448 -0.00250 -0.00715 1.94660 A28 1.96137 0.00001 -0.01101 0.00303 -0.00795 1.95342 A29 1.97340 0.00057 -0.00388 -0.00310 -0.00712 1.96628 A30 1.80111 0.00007 0.00670 0.00328 0.00990 1.81101 A31 1.83020 0.00087 0.00141 0.00183 0.00321 1.83340 A32 1.94625 -0.00099 0.00268 -0.00399 -0.00134 1.94491 A33 1.96742 -0.00019 -0.00424 -0.00443 -0.00869 1.95873 A34 1.93242 0.00105 -0.00123 0.01082 0.00956 1.94197 A35 1.96839 -0.00074 -0.00107 -0.00145 -0.00250 1.96589 A36 1.82235 -0.00002 0.00240 -0.00252 -0.00012 1.82222 D1 0.00818 0.00005 0.00759 -0.00101 0.00660 0.01478 D2 -3.11773 -0.00002 0.00650 -0.00681 -0.00028 -3.11801 D3 -3.12280 0.00004 0.00091 -0.00336 -0.00246 -3.12526 D4 0.03447 -0.00002 -0.00018 -0.00917 -0.00934 0.02513 D5 -0.00625 -0.00002 -0.00603 0.00171 -0.00434 -0.01059 D6 3.13681 -0.00002 -0.00442 -0.00092 -0.00536 3.13145 D7 3.12368 0.00000 0.00134 0.00430 0.00562 3.12930 D8 -0.01645 -0.00001 0.00295 0.00167 0.00461 -0.01184 D9 -0.08762 -0.00041 0.00334 0.00745 0.01082 -0.07679 D10 2.00451 0.00085 0.00414 0.01940 0.02355 2.02806 D11 -2.23535 0.00003 0.00622 0.01062 0.01685 -2.21850 D12 3.06515 -0.00042 -0.00373 0.00496 0.00128 3.06643 D13 -1.12590 0.00084 -0.00293 0.01692 0.01400 -1.11190 D14 0.91742 0.00002 -0.00085 0.00814 0.00731 0.92472 D15 -0.00381 -0.00004 -0.00437 -0.00010 -0.00448 -0.00829 D16 3.13948 -0.00003 -0.00398 -0.00038 -0.00436 3.13512 D17 3.12056 0.00003 -0.00319 0.00630 0.00309 3.12365 D18 -0.01934 0.00004 -0.00280 0.00603 0.00321 -0.01613 D19 0.03873 0.00019 -0.00371 0.00557 0.00193 0.04065 D20 2.16708 -0.00019 -0.00954 0.00883 -0.00074 2.16634 D21 -2.11797 0.00044 0.00603 0.01291 0.01893 -2.09904 D22 -3.08644 0.00012 -0.00483 -0.00051 -0.00527 -3.09171 D23 -0.95808 -0.00026 -0.01065 0.00274 -0.00794 -0.96603 D24 1.04005 0.00037 0.00491 0.00682 0.01173 1.05178 D25 -0.00239 0.00001 -0.00027 0.00049 0.00022 -0.00217 D26 -3.14137 0.00001 -0.00122 0.00112 -0.00010 -3.14147 D27 3.13752 0.00000 -0.00067 0.00076 0.00009 3.13761 D28 -0.00146 0.00000 -0.00161 0.00139 -0.00023 -0.00169 D29 0.00431 0.00002 0.00179 0.00023 0.00202 0.00633 D30 -3.13897 0.00004 0.00146 0.00212 0.00357 -3.13540 D31 -3.13991 0.00002 0.00275 -0.00041 0.00235 -3.13757 D32 -0.00001 0.00004 0.00242 0.00148 0.00390 0.00389 D33 0.00008 -0.00002 0.00141 -0.00133 0.00007 0.00015 D34 3.14021 -0.00001 -0.00018 0.00128 0.00108 3.14129 D35 -3.13984 -0.00003 0.00174 -0.00321 -0.00147 -3.14130 D36 0.00029 -0.00003 0.00015 -0.00059 -0.00046 -0.00016 D37 1.90029 0.00073 -0.00105 0.00699 0.00592 1.90621 D38 -0.20815 0.00058 -0.01293 0.00411 -0.00880 -0.21694 D39 -2.23864 0.00011 -0.01129 -0.00006 -0.01131 -2.24995 D40 -2.07273 0.00021 0.00891 0.00044 0.00930 -2.06343 D41 2.10202 0.00006 -0.00297 -0.00245 -0.00542 2.09660 D42 0.07153 -0.00041 -0.00132 -0.00661 -0.00793 0.06360 D43 -0.07930 -0.00037 0.00483 -0.00084 0.00397 -0.07534 D44 -2.18774 -0.00052 -0.00705 -0.00372 -0.01075 -2.19849 D45 2.06496 -0.00099 -0.00541 -0.00789 -0.01327 2.05169 D46 -1.88158 -0.00062 -0.00623 -0.00925 -0.01547 -1.89705 D47 2.30027 -0.00051 -0.00962 -0.01130 -0.02093 2.27934 D48 0.26553 -0.00070 -0.01116 -0.01435 -0.02550 0.24003 D49 2.10839 -0.00077 -0.01316 -0.01111 -0.02425 2.08414 D50 0.00706 -0.00066 -0.01655 -0.01316 -0.02971 -0.02266 D51 -2.02769 -0.00086 -0.01808 -0.01620 -0.03428 -2.06197 D52 0.09605 0.00036 -0.00486 -0.00361 -0.00844 0.08761 D53 -2.00528 0.00047 -0.00825 -0.00565 -0.01390 -2.01918 D54 2.24316 0.00027 -0.00978 -0.00870 -0.01847 2.22469 Item Value Threshold Converged? Maximum Force 0.008340 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.034778 0.001800 NO RMS Displacement 0.008913 0.001200 NO Predicted change in Energy=-2.441890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.218996 0.085919 -1.543372 2 6 0 -3.799690 0.078539 -1.514194 3 6 0 -3.094149 1.278450 -1.461503 4 6 0 -3.799172 2.490286 -1.447802 5 6 0 -5.194199 2.498502 -1.489072 6 6 0 -5.911555 1.294930 -1.537201 7 1 0 -2.006424 1.277389 -1.432920 8 1 0 -3.250333 3.430549 -1.406744 9 1 0 -5.733210 3.445338 -1.483865 10 1 0 -6.999257 1.305938 -1.568993 11 16 0 -4.511777 -2.414916 -1.699431 12 8 0 -4.505492 -2.989157 -3.027019 13 8 0 -4.533009 -3.288627 -0.547961 14 6 0 -3.168980 -1.271937 -1.555836 15 1 0 -2.454129 -1.364868 -2.398770 16 1 0 -2.543244 -1.457565 -0.656977 17 6 0 -5.862705 -1.256618 -1.577304 18 1 0 -6.469325 -1.439504 -0.663854 19 1 0 -6.583096 -1.353951 -2.409840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419625 0.000000 3 C 2.437992 1.392965 0.000000 4 C 2.793924 2.412661 1.402067 0.000000 5 C 2.413321 2.793118 2.428887 1.395661 0.000000 6 C 1.393335 2.437235 2.818471 2.428792 1.401964 7 H 3.428180 2.158622 1.088101 2.164552 3.414114 8 H 3.883407 3.398428 2.158454 1.089498 2.157337 9 H 3.399066 3.882622 3.414754 2.157296 1.089522 10 H 2.158340 3.427353 3.906684 3.414368 2.164909 11 S 2.603592 2.599750 3.963235 4.963077 4.965041 12 O 3.488036 3.492500 4.759748 5.746052 5.740558 13 O 3.584548 3.578990 4.874738 5.894410 5.900316 14 C 2.458963 1.491079 2.553228 3.816168 4.280442 15 H 3.237434 2.162506 2.876669 4.192338 4.822982 16 H 3.213672 2.161733 2.904572 4.217616 4.834295 17 C 1.489268 2.458182 3.755647 4.279513 3.815182 18 H 2.159582 3.186611 4.406283 4.815345 4.220761 19 H 2.164432 3.256004 4.472318 4.842924 4.197409 6 7 8 9 10 6 C 0.000000 7 H 3.906562 0.000000 8 H 3.414673 2.486783 0.000000 9 H 2.158450 4.311789 2.484119 0.000000 10 H 1.088222 4.994769 4.312161 2.487399 0.000000 11 S 3.968458 4.470005 5.987184 5.990071 4.477648 12 O 4.748682 5.195181 6.738943 6.729884 5.176152 13 O 4.887533 5.292948 6.894208 6.903817 5.313654 14 C 3.756445 2.804587 4.705553 5.369650 4.616995 15 H 4.446417 2.848654 4.961258 5.893005 5.336659 16 H 4.438079 2.893136 4.995576 5.907460 5.322103 17 C 2.552331 4.616594 5.368717 4.704667 2.803304 18 H 2.924205 5.281142 5.884830 5.007591 2.938973 19 H 2.868630 5.368822 5.916499 4.961140 2.820501 11 12 13 14 15 11 S 0.000000 12 O 1.446473 0.000000 13 O 1.445581 2.497232 0.000000 14 C 1.769216 2.626688 2.635039 0.000000 15 H 2.413626 2.690929 3.383502 1.109137 0.000000 16 H 2.424532 3.437047 2.706260 1.110833 1.746533 17 C 1.783698 2.635412 2.637555 2.693855 3.507836 18 H 2.419885 3.441310 2.679927 3.422863 4.374621 19 H 2.433247 2.715005 3.378227 3.520262 4.128997 16 17 18 19 16 H 0.000000 17 C 3.450537 0.000000 18 H 3.926129 1.111677 0.000000 19 H 4.404960 1.105239 1.751779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697005 0.711268 -0.036243 2 6 0 -0.695818 -0.708356 -0.034381 3 6 0 -1.899248 -1.409563 -0.014008 4 6 0 -3.107964 -0.699652 0.014712 5 6 0 -3.109488 0.695966 0.025501 6 6 0 -1.902580 1.408870 0.000136 7 1 0 -1.903227 -2.497647 -0.018574 8 1 0 -4.050960 -1.245091 0.030818 9 1 0 -4.053662 1.238920 0.053691 10 1 0 -1.908383 2.497046 0.008383 11 16 0 1.806037 -0.003427 0.015579 12 8 0 2.443221 0.016826 1.313989 13 8 0 2.623624 -0.011288 -1.176559 14 6 0 0.652967 -1.343975 -0.043472 15 1 0 0.783779 -2.040595 0.809636 16 1 0 0.793190 -1.990064 -0.936140 17 6 0 0.647779 1.349616 -0.080807 18 1 0 0.788721 1.935268 -1.015137 19 1 0 0.787330 2.087632 0.730002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5263024 0.6776018 0.6017719 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 341.1326091439 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001966 -0.000817 0.000506 Ang= 0.25 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) = -0.101407095528 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149260 0.000645884 0.000104643 2 6 -0.000322212 -0.000054312 -0.000272710 3 6 0.000051017 -0.000289673 -0.000121151 4 6 0.000069514 0.000363001 0.000038328 5 6 -0.000035041 0.000370163 0.000008324 6 6 -0.000034313 -0.000496334 0.000290732 7 1 0.000153569 0.000019964 -0.000064312 8 1 0.000005558 -0.000020421 -0.000007778 9 1 -0.000011298 -0.000020225 0.000009875 10 1 -0.000122494 0.000057538 0.000086561 11 16 -0.005172691 0.000241325 -0.002272864 12 8 0.000414007 -0.001567319 0.000579046 13 8 0.000458750 -0.000952713 0.000419417 14 6 0.003510839 0.001852466 0.001316434 15 1 0.000793068 0.000652642 -0.000750678 16 1 -0.000244240 0.000073012 0.000081601 17 6 0.001655338 -0.001612030 0.002589459 18 1 -0.000589416 0.000730729 -0.000737487 19 1 -0.000729215 0.000006304 -0.001297443 ------------------------------------------------------------------- Cartesian Forces: Max 0.005172691 RMS 0.001127795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004493528 RMS 0.000555419 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -3.20D-04 DEPred=-2.44D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 2.4000D+00 2.9452D-01 Trust test= 1.31D+00 RLast= 9.82D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01476 0.01632 0.01781 0.02086 0.02125 Eigenvalues --- 0.02133 0.02188 0.02227 0.02240 0.02935 Eigenvalues --- 0.04675 0.06475 0.07400 0.07706 0.08331 Eigenvalues --- 0.08778 0.09204 0.10005 0.10622 0.11096 Eigenvalues --- 0.14304 0.15449 0.15972 0.16000 0.16001 Eigenvalues --- 0.16027 0.21999 0.22600 0.23430 0.23912 Eigenvalues --- 0.24645 0.33624 0.33663 0.33728 0.33803 Eigenvalues --- 0.33925 0.35135 0.35380 0.37229 0.37273 Eigenvalues --- 0.37946 0.39491 0.40411 0.41922 0.43348 Eigenvalues --- 0.44648 0.46259 0.47679 0.48755 0.51795 Eigenvalues --- 0.62306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.32227112D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46355 -0.46355 Iteration 1 RMS(Cart)= 0.00870801 RMS(Int)= 0.00004731 Iteration 2 RMS(Cart)= 0.00004863 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68270 0.00009 -0.00110 -0.00004 -0.00114 2.68156 R2 2.63302 -0.00002 0.00060 0.00002 0.00062 2.63364 R3 2.81431 0.00072 0.00159 0.00062 0.00220 2.81651 R4 2.63232 0.00010 0.00091 0.00029 0.00120 2.63353 R5 2.81773 0.00001 -0.00111 -0.00013 -0.00123 2.81650 R6 2.64952 0.00031 -0.00154 0.00119 -0.00035 2.64917 R7 2.05621 0.00015 0.00018 0.00040 0.00057 2.05679 R8 2.63742 0.00015 0.00072 0.00085 0.00157 2.63899 R9 2.05885 -0.00002 0.00010 0.00006 0.00016 2.05902 R10 2.64933 0.00038 -0.00144 0.00128 -0.00016 2.64917 R11 2.05890 -0.00001 0.00002 0.00008 0.00010 2.05900 R12 2.05644 0.00012 -0.00004 0.00034 0.00030 2.05674 R13 2.73344 0.00009 -0.00124 0.00054 -0.00069 2.73274 R14 2.73175 0.00090 -0.00006 0.00200 0.00195 2.73370 R15 3.34333 0.00449 0.00999 0.00450 0.01450 3.35783 R16 3.37070 -0.00047 -0.00858 0.00026 -0.00832 3.36238 R17 2.09596 0.00103 -0.00402 0.00246 -0.00155 2.09441 R18 2.09917 -0.00008 0.00067 -0.00068 -0.00001 2.09916 R19 2.10076 -0.00040 0.00161 -0.00157 0.00005 2.10081 R20 2.08860 0.00145 0.00102 0.00331 0.00432 2.09292 A1 2.09597 -0.00006 0.00066 0.00019 0.00085 2.09682 A2 2.01298 0.00040 0.00029 0.00029 0.00055 2.01354 A3 2.17424 -0.00035 -0.00092 -0.00048 -0.00140 2.17283 A4 2.09750 0.00005 -0.00096 0.00017 -0.00080 2.09670 A5 2.01200 0.00022 0.00097 0.00077 0.00173 2.01373 A6 2.17365 -0.00027 0.00003 -0.00091 -0.00090 2.17275 A7 2.08313 0.00006 0.00052 0.00014 0.00066 2.08379 A8 2.10190 -0.00001 -0.00190 0.00027 -0.00163 2.10026 A9 2.09816 -0.00005 0.00138 -0.00040 0.00097 2.09914 A10 2.10298 -0.00011 0.00002 -0.00033 -0.00030 2.10267 A11 2.08632 0.00004 0.00129 -0.00019 0.00110 2.08741 A12 2.09389 0.00007 -0.00131 0.00052 -0.00079 2.09310 A13 2.10297 -0.00006 -0.00011 -0.00022 -0.00034 2.10264 A14 2.09379 0.00005 -0.00124 0.00050 -0.00073 2.09305 A15 2.08643 0.00001 0.00135 -0.00028 0.00107 2.08750 A16 2.08374 0.00011 -0.00016 0.00014 -0.00003 2.08371 A17 2.10071 0.00001 -0.00112 0.00048 -0.00064 2.10008 A18 2.09873 -0.00011 0.00129 -0.00062 0.00067 2.09940 A19 2.08426 -0.00092 0.00349 -0.00582 -0.00232 2.08194 A20 1.90463 0.00037 0.00280 0.00167 0.00447 1.90909 A21 1.90068 0.00089 -0.00018 0.00556 0.00536 1.90603 A22 1.91449 -0.00017 -0.00669 -0.00090 -0.00759 1.90689 A23 1.90374 0.00039 -0.00046 0.00101 0.00053 1.90426 A24 1.72111 -0.00048 0.00052 -0.00044 0.00007 1.72118 A25 1.84040 -0.00054 -0.00282 -0.00082 -0.00366 1.83673 A26 1.94952 -0.00017 0.00880 -0.00347 0.00533 1.95484 A27 1.94660 0.00004 -0.00331 -0.00003 -0.00343 1.94317 A28 1.95342 0.00058 -0.00369 0.00533 0.00166 1.95508 A29 1.96628 0.00015 -0.00330 -0.00159 -0.00496 1.96132 A30 1.81101 -0.00004 0.00459 0.00058 0.00517 1.81618 A31 1.83340 0.00038 0.00149 0.00045 0.00190 1.83531 A32 1.94491 -0.00055 -0.00062 -0.00225 -0.00292 1.94199 A33 1.95873 -0.00013 -0.00403 -0.00107 -0.00511 1.95362 A34 1.94197 0.00069 0.00443 0.00644 0.01087 1.95284 A35 1.96589 -0.00026 -0.00116 -0.00130 -0.00245 1.96343 A36 1.82222 -0.00015 -0.00006 -0.00216 -0.00224 1.81998 D1 0.01478 -0.00004 0.00306 -0.00676 -0.00369 0.01109 D2 -3.11801 -0.00011 -0.00013 -0.00932 -0.00945 -3.12746 D3 -3.12526 0.00003 -0.00114 -0.00469 -0.00583 -3.13109 D4 0.02513 -0.00004 -0.00433 -0.00725 -0.01159 0.01354 D5 -0.01059 0.00004 -0.00201 0.00458 0.00256 -0.00803 D6 3.13145 0.00008 -0.00248 0.00496 0.00248 3.13393 D7 3.12930 -0.00004 0.00261 0.00231 0.00491 3.13421 D8 -0.01184 0.00000 0.00214 0.00269 0.00483 -0.00701 D9 -0.07679 -0.00014 0.00502 0.00581 0.01084 -0.06595 D10 2.02806 0.00063 0.01092 0.01263 0.02352 2.05159 D11 -2.21850 0.00001 0.00781 0.00774 0.01556 -2.20294 D12 3.06643 -0.00007 0.00059 0.00799 0.00860 3.07503 D13 -1.11190 0.00070 0.00649 0.01480 0.02128 -1.09062 D14 0.92472 0.00008 0.00339 0.00991 0.01332 0.93804 D15 -0.00829 0.00001 -0.00208 0.00409 0.00201 -0.00628 D16 3.13512 0.00002 -0.00202 0.00262 0.00061 3.13573 D17 3.12365 0.00009 0.00143 0.00692 0.00834 3.13198 D18 -0.01613 0.00010 0.00149 0.00545 0.00693 -0.00919 D19 0.04065 0.00010 0.00089 0.00470 0.00562 0.04627 D20 2.16634 0.00036 -0.00034 0.00869 0.00834 2.17468 D21 -2.09904 0.00024 0.00877 0.00720 0.01596 -2.08308 D22 -3.09171 0.00003 -0.00244 0.00200 -0.00042 -3.09213 D23 -0.96603 0.00029 -0.00368 0.00599 0.00229 -0.96373 D24 1.05178 0.00017 0.00544 0.00450 0.00992 1.06170 D25 -0.00217 0.00002 0.00010 0.00065 0.00075 -0.00142 D26 -3.14147 0.00000 -0.00004 -0.00116 -0.00121 3.14051 D27 3.13761 0.00001 0.00004 0.00211 0.00214 3.13975 D28 -0.00169 -0.00001 -0.00011 0.00030 0.00019 -0.00150 D29 0.00633 -0.00002 0.00094 -0.00281 -0.00187 0.00446 D30 -3.13540 -0.00003 0.00166 -0.00265 -0.00099 -3.13639 D31 -3.13757 0.00000 0.00109 -0.00099 0.00010 -3.13747 D32 0.00389 -0.00002 0.00181 -0.00083 0.00097 0.00486 D33 0.00015 -0.00001 0.00003 0.00014 0.00018 0.00033 D34 3.14129 -0.00005 0.00050 -0.00024 0.00026 3.14155 D35 -3.14130 0.00000 -0.00068 -0.00001 -0.00069 3.14119 D36 -0.00016 -0.00003 -0.00021 -0.00040 -0.00061 -0.00077 D37 1.90621 0.00076 0.00275 0.00550 0.00824 1.91445 D38 -0.21694 0.00098 -0.00408 0.00722 0.00315 -0.21380 D39 -2.24995 0.00054 -0.00524 0.00398 -0.00124 -2.25118 D40 -2.06343 -0.00029 0.00431 -0.00160 0.00269 -2.06074 D41 2.09660 -0.00007 -0.00251 0.00012 -0.00241 2.09420 D42 0.06360 -0.00051 -0.00368 -0.00312 -0.00679 0.05681 D43 -0.07534 -0.00013 0.00184 -0.00097 0.00086 -0.07448 D44 -2.19849 0.00009 -0.00498 0.00075 -0.00423 -2.20273 D45 2.05169 -0.00035 -0.00615 -0.00249 -0.00862 2.04307 D46 -1.89705 -0.00037 -0.00717 -0.00600 -0.01316 -1.91021 D47 2.27934 -0.00032 -0.00970 -0.00708 -0.01680 2.26255 D48 0.24003 -0.00042 -0.01182 -0.00778 -0.01960 0.22043 D49 2.08414 -0.00016 -0.01124 -0.00346 -0.01469 2.06945 D50 -0.02266 -0.00011 -0.01377 -0.00453 -0.01832 -0.04098 D51 -2.06197 -0.00021 -0.01589 -0.00524 -0.02113 -2.08309 D52 0.08761 0.00012 -0.00391 -0.00259 -0.00649 0.08112 D53 -2.01918 0.00017 -0.00644 -0.00367 -0.01012 -2.02931 D54 2.22469 0.00006 -0.00856 -0.00438 -0.01293 2.21176 Item Value Threshold Converged? Maximum Force 0.004494 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.031328 0.001800 NO RMS Displacement 0.008706 0.001200 NO Predicted change in Energy=-9.008465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216873 0.085357 -1.543323 2 6 0 -3.798062 0.078558 -1.519842 3 6 0 -3.093459 1.279848 -1.469207 4 6 0 -3.799064 2.491047 -1.449484 5 6 0 -5.195162 2.497988 -1.481884 6 6 0 -5.911172 1.293682 -1.529206 7 1 0 -2.005313 1.278340 -1.445567 8 1 0 -3.251607 3.432236 -1.408888 9 1 0 -5.734379 3.444719 -1.471095 10 1 0 -6.999227 1.302609 -1.554332 11 16 0 -4.515538 -2.416169 -1.699498 12 8 0 -4.507617 -3.005479 -3.020056 13 8 0 -4.532773 -3.279942 -0.539205 14 6 0 -3.165031 -1.270241 -1.556995 15 1 0 -2.446361 -1.368728 -2.394954 16 1 0 -2.549364 -1.452846 -0.650600 17 6 0 -5.861268 -1.257974 -1.583394 18 1 0 -6.482861 -1.434180 -0.678710 19 1 0 -6.573613 -1.350131 -2.426418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419022 0.000000 3 C 2.437455 1.393602 0.000000 4 C 2.793982 2.413515 1.401881 0.000000 5 C 2.413511 2.794096 2.429235 1.396491 0.000000 6 C 1.393664 2.437591 2.818386 2.429206 1.401879 7 H 3.427372 2.158458 1.088404 2.165229 3.415260 8 H 3.883548 3.399718 2.159033 1.089584 2.157673 9 H 3.399756 3.883650 3.414839 2.157638 1.089574 10 H 2.158382 3.427383 3.906762 3.415322 2.165371 11 S 2.602670 2.602059 3.966848 4.965543 4.965701 12 O 3.498150 3.502199 4.771688 5.760256 5.755593 13 O 3.577916 3.575049 4.871161 5.888230 5.891679 14 C 2.459246 1.490426 2.552603 3.815868 4.280961 15 H 3.242741 2.165076 2.879357 4.197807 4.831262 16 H 3.206030 2.158709 2.904096 4.213580 4.827046 17 C 1.490433 2.459101 3.756906 4.280862 3.815921 18 H 2.158535 3.194374 4.413488 4.817081 4.214879 19 H 2.163614 3.250649 4.465928 4.838096 4.195270 6 7 8 9 10 6 C 0.000000 7 H 3.906784 0.000000 8 H 3.414847 2.488748 0.000000 9 H 2.159073 4.312747 2.483583 0.000000 10 H 1.088382 4.995157 4.312902 2.489057 0.000000 11 S 3.967340 4.473824 5.990477 5.990638 4.474270 12 O 4.761868 5.204964 6.754081 6.746057 5.188072 13 O 4.878332 5.290319 6.888474 6.894443 5.302231 14 C 3.757095 2.802254 4.705606 5.370268 4.617427 15 H 4.454532 2.846546 4.966890 5.902021 5.345210 16 H 4.429122 2.896090 4.993213 5.899464 5.311360 17 C 2.552719 4.617388 5.370182 4.705745 2.802210 18 H 2.914001 5.290961 5.886949 4.999176 2.919480 19 H 2.869418 5.360997 5.911186 4.960599 2.824661 11 12 13 14 15 11 S 0.000000 12 O 1.446106 0.000000 13 O 1.446610 2.496114 0.000000 14 C 1.776887 2.637070 2.635434 0.000000 15 H 2.421215 2.705270 3.383734 1.108314 0.000000 16 H 2.427760 3.443799 2.699000 1.110830 1.749416 17 C 1.779294 2.636313 2.635069 2.696395 3.511764 18 H 2.424184 3.442741 2.688707 3.436024 4.386697 19 H 2.429099 2.713102 3.383899 3.518623 4.127413 16 17 18 19 16 H 0.000000 17 C 3.446272 0.000000 18 H 3.933642 1.111701 0.000000 19 H 4.399848 1.107527 1.752079 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696792 0.709431 -0.033247 2 6 0 -0.696793 -0.709586 -0.029521 3 6 0 -1.901928 -1.409113 -0.008558 4 6 0 -3.109844 -0.698066 0.016417 5 6 0 -3.109644 0.698413 0.022046 6 6 0 -1.901611 1.409267 -0.002592 7 1 0 -1.905902 -2.497506 -0.011146 8 1 0 -4.054071 -1.241565 0.031829 9 1 0 -4.053635 1.241975 0.046427 10 1 0 -1.904976 2.497634 0.001838 11 16 0 1.806539 -0.001077 0.015803 12 8 0 2.458857 0.013419 1.306343 13 8 0 2.613372 -0.010337 -1.184870 14 6 0 0.649692 -1.348415 -0.045124 15 1 0 0.785636 -2.051365 0.800890 16 1 0 0.785884 -1.982235 -0.947160 17 6 0 0.649467 1.347861 -0.070435 18 1 0 0.784286 1.951123 -0.994436 19 1 0 0.785042 2.075773 0.753204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5253020 0.6770473 0.6012298 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 341.0554861219 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000695 -0.000687 0.000224 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101525818346 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054287 0.000336761 -0.000114034 2 6 0.000018162 0.000409650 -0.000167883 3 6 0.000005119 -0.000350525 -0.000064198 4 6 -0.000407577 0.000188618 0.000096649 5 6 0.000408390 0.000180253 -0.000052500 6 6 0.000069799 -0.000395439 0.000220271 7 1 0.000010416 0.000119814 -0.000084175 8 1 0.000019643 -0.000122759 -0.000064326 9 1 -0.000029177 -0.000121436 0.000039173 10 1 -0.000019303 0.000130621 0.000068525 11 16 -0.001356835 0.000135379 0.000158901 12 8 0.000300853 -0.000876971 0.000354709 13 8 0.000179075 -0.000584772 -0.000287077 14 6 0.000778540 0.000136645 0.000773906 15 1 0.000610624 0.000651026 -0.000581092 16 1 -0.000086946 -0.000158030 -0.000208419 17 6 0.000090239 0.000130933 0.001218889 18 1 -0.000122874 0.000155819 -0.000672710 19 1 -0.000413862 0.000034414 -0.000634608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356835 RMS 0.000408130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001456149 RMS 0.000258194 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.19D-04 DEPred=-9.01D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 2.4000D+00 2.2539D-01 Trust test= 1.32D+00 RLast= 7.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01147 0.01628 0.01787 0.02086 0.02124 Eigenvalues --- 0.02134 0.02188 0.02219 0.02240 0.02866 Eigenvalues --- 0.04878 0.06504 0.07372 0.07604 0.07916 Eigenvalues --- 0.08458 0.09091 0.09903 0.10746 0.11590 Eigenvalues --- 0.14370 0.15133 0.15995 0.16000 0.16001 Eigenvalues --- 0.16231 0.21999 0.22620 0.23524 0.23923 Eigenvalues --- 0.24637 0.33653 0.33698 0.33799 0.33801 Eigenvalues --- 0.34145 0.34551 0.35311 0.36938 0.37233 Eigenvalues --- 0.37305 0.39376 0.40544 0.41895 0.43032 Eigenvalues --- 0.45484 0.46256 0.47678 0.48750 0.50963 Eigenvalues --- 0.58901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.70252595D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90135 -1.24663 0.34529 Iteration 1 RMS(Cart)= 0.00812057 RMS(Int)= 0.00003139 Iteration 2 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68156 0.00006 -0.00021 -0.00035 -0.00058 2.68098 R2 2.63364 -0.00020 0.00011 -0.00059 -0.00049 2.63316 R3 2.81651 0.00022 0.00080 0.00012 0.00092 2.81743 R4 2.63353 -0.00016 0.00041 -0.00061 -0.00020 2.63333 R5 2.81650 0.00017 -0.00029 0.00039 0.00010 2.81659 R6 2.64917 0.00006 0.00083 -0.00097 -0.00013 2.64904 R7 2.05679 0.00001 0.00038 -0.00031 0.00008 2.05686 R8 2.63899 -0.00037 0.00088 -0.00172 -0.00083 2.63815 R9 2.05902 -0.00010 0.00007 -0.00043 -0.00036 2.05865 R10 2.64917 0.00006 0.00093 -0.00103 -0.00011 2.64906 R11 2.05900 -0.00009 0.00007 -0.00043 -0.00036 2.05864 R12 2.05674 0.00002 0.00030 -0.00026 0.00005 2.05679 R13 2.73274 0.00004 0.00030 -0.00064 -0.00034 2.73240 R14 2.73370 0.00012 0.00180 -0.00164 0.00016 2.73385 R15 3.35783 0.00146 0.00562 0.00183 0.00746 3.36529 R16 3.36238 0.00062 -0.00111 0.00003 -0.00107 3.36130 R17 2.09441 0.00078 0.00159 -0.00007 0.00152 2.09593 R18 2.09916 -0.00019 -0.00051 -0.00030 -0.00081 2.09836 R19 2.10081 -0.00050 -0.00116 -0.00061 -0.00177 2.09904 R20 2.09292 0.00075 0.00314 0.00032 0.00346 2.09638 A1 2.09682 -0.00007 0.00027 -0.00015 0.00012 2.09694 A2 2.01354 0.00017 0.00029 0.00030 0.00057 2.01411 A3 2.17283 -0.00010 -0.00058 -0.00015 -0.00069 2.17214 A4 2.09670 0.00001 -0.00001 -0.00021 -0.00023 2.09647 A5 2.01373 0.00009 0.00084 0.00000 0.00081 2.01454 A6 2.17275 -0.00010 -0.00083 0.00022 -0.00058 2.17217 A7 2.08379 0.00000 0.00021 -0.00002 0.00018 2.08397 A8 2.10026 0.00012 -0.00006 0.00055 0.00050 2.10076 A9 2.09914 -0.00012 -0.00015 -0.00054 -0.00068 2.09845 A10 2.10267 0.00000 -0.00029 0.00023 -0.00007 2.10261 A11 2.08741 -0.00008 0.00003 -0.00034 -0.00031 2.08710 A12 2.09310 0.00008 0.00027 0.00011 0.00038 2.09347 A13 2.10264 0.00002 -0.00022 0.00018 -0.00004 2.10259 A14 2.09305 0.00008 0.00026 0.00017 0.00044 2.09349 A15 2.08750 -0.00010 -0.00004 -0.00035 -0.00039 2.08710 A16 2.08371 0.00004 0.00010 -0.00001 0.00008 2.08379 A17 2.10008 0.00012 0.00026 0.00062 0.00089 2.10096 A18 2.09940 -0.00016 -0.00036 -0.00061 -0.00096 2.09844 A19 2.08194 -0.00066 -0.00469 -0.00121 -0.00592 2.07603 A20 1.90909 0.00005 0.00194 -0.00080 0.00113 1.91022 A21 1.90603 0.00040 0.00496 -0.00078 0.00418 1.91022 A22 1.90689 0.00018 -0.00186 0.00136 -0.00050 1.90640 A23 1.90426 0.00042 0.00082 0.00198 0.00282 1.90708 A24 1.72118 -0.00031 -0.00033 -0.00039 -0.00072 1.72046 A25 1.83673 -0.00005 -0.00120 0.00000 -0.00121 1.83552 A26 1.95484 -0.00038 -0.00175 -0.00051 -0.00226 1.95259 A27 1.94317 0.00010 -0.00062 0.00095 0.00037 1.94354 A28 1.95508 0.00047 0.00424 0.00076 0.00499 1.96007 A29 1.96132 -0.00010 -0.00201 -0.00153 -0.00350 1.95782 A30 1.81618 -0.00004 0.00124 0.00032 0.00157 1.81774 A31 1.83531 0.00011 0.00061 0.00050 0.00109 1.83640 A32 1.94199 -0.00006 -0.00217 0.00195 -0.00022 1.94177 A33 1.95362 -0.00009 -0.00160 -0.00089 -0.00248 1.95114 A34 1.95284 0.00014 0.00650 -0.00100 0.00551 1.95835 A35 1.96343 0.00002 -0.00135 0.00005 -0.00130 1.96213 A36 1.81998 -0.00011 -0.00198 -0.00060 -0.00257 1.81741 D1 0.01109 -0.00006 -0.00561 -0.00250 -0.00811 0.00298 D2 -3.12746 -0.00008 -0.00842 -0.00232 -0.01075 -3.13822 D3 -3.13109 -0.00002 -0.00441 -0.00349 -0.00789 -3.13898 D4 0.01354 -0.00004 -0.00722 -0.00331 -0.01053 0.00301 D5 -0.00803 0.00005 0.00381 0.00193 0.00575 -0.00227 D6 3.13393 0.00006 0.00408 0.00075 0.00483 3.13877 D7 3.13421 0.00000 0.00249 0.00302 0.00551 3.13972 D8 -0.00701 0.00002 0.00276 0.00183 0.00459 -0.00242 D9 -0.06595 0.00006 0.00604 0.00481 0.01084 -0.05511 D10 2.05159 0.00026 0.01307 0.00499 0.01806 2.06965 D11 -2.20294 0.00003 0.00821 0.00494 0.01315 -2.18979 D12 3.07503 0.00011 0.00731 0.00377 0.01107 3.08610 D13 -1.09062 0.00031 0.01434 0.00396 0.01829 -1.07233 D14 0.93804 0.00007 0.00948 0.00390 0.01338 0.95142 D15 -0.00628 0.00003 0.00336 0.00154 0.00490 -0.00138 D16 3.13573 0.00006 0.00205 0.00282 0.00487 3.14060 D17 3.13198 0.00005 0.00645 0.00134 0.00780 3.13978 D18 -0.00919 0.00008 0.00514 0.00263 0.00777 -0.00142 D19 0.04627 -0.00002 0.00440 -0.00002 0.00437 0.05065 D20 2.17468 0.00030 0.00777 0.00062 0.00840 2.18307 D21 -2.08308 0.00008 0.00785 0.00130 0.00917 -2.07391 D22 -3.09213 -0.00004 0.00144 0.00017 0.00160 -3.09054 D23 -0.96373 0.00028 0.00481 0.00080 0.00562 -0.95811 D24 1.06170 0.00006 0.00489 0.00149 0.00639 1.06809 D25 -0.00142 0.00001 0.00060 -0.00006 0.00054 -0.00088 D26 3.14051 0.00002 -0.00106 0.00180 0.00074 3.14125 D27 3.13975 -0.00002 0.00190 -0.00134 0.00056 3.14031 D28 -0.00150 0.00000 0.00025 0.00051 0.00077 -0.00073 D29 0.00446 -0.00002 -0.00238 -0.00049 -0.00287 0.00159 D30 -3.13639 -0.00003 -0.00213 -0.00051 -0.00263 -3.13902 D31 -3.13747 -0.00004 -0.00072 -0.00235 -0.00308 -3.14055 D32 0.00486 -0.00005 -0.00047 -0.00237 -0.00284 0.00202 D33 0.00033 -0.00001 0.00014 -0.00046 -0.00032 0.00001 D34 3.14155 -0.00002 -0.00014 0.00073 0.00060 -3.14103 D35 3.14119 0.00001 -0.00012 -0.00044 -0.00056 3.14063 D36 -0.00077 -0.00001 -0.00039 0.00075 0.00036 -0.00042 D37 1.91445 0.00039 0.00538 0.00126 0.00664 1.92109 D38 -0.21380 0.00061 0.00587 0.00145 0.00732 -0.20648 D39 -2.25118 0.00042 0.00279 0.00155 0.00433 -2.24685 D40 -2.06074 -0.00031 -0.00079 0.00011 -0.00067 -2.06141 D41 2.09420 -0.00008 -0.00030 0.00030 0.00001 2.09420 D42 0.05681 -0.00028 -0.00338 0.00040 -0.00298 0.05383 D43 -0.07448 0.00007 -0.00060 0.00256 0.00197 -0.07251 D44 -2.20273 0.00030 -0.00010 0.00275 0.00265 -2.20008 D45 2.04307 0.00010 -0.00319 0.00285 -0.00034 2.04273 D46 -1.91021 -0.00014 -0.00652 -0.00287 -0.00939 -1.91961 D47 2.26255 -0.00021 -0.00791 -0.00500 -0.01291 2.24963 D48 0.22043 -0.00017 -0.00887 -0.00361 -0.01248 0.20795 D49 2.06945 0.00010 -0.00486 -0.00222 -0.00708 2.06237 D50 -0.04098 0.00003 -0.00625 -0.00435 -0.01061 -0.05158 D51 -2.08309 0.00007 -0.00721 -0.00295 -0.01017 -2.09326 D52 0.08112 -0.00009 -0.00293 -0.00418 -0.00712 0.07400 D53 -2.02931 -0.00016 -0.00432 -0.00631 -0.01064 -2.03994 D54 2.21176 -0.00012 -0.00528 -0.00492 -0.01020 2.20156 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.029380 0.001800 NO RMS Displacement 0.008120 0.001200 NO Predicted change in Energy=-2.831692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216193 0.085534 -1.543491 2 6 0 -3.797640 0.078931 -1.523077 3 6 0 -3.093381 1.280471 -1.476678 4 6 0 -3.799197 2.491379 -1.452175 5 6 0 -5.195045 2.497763 -1.475001 6 6 0 -5.910750 1.293283 -1.520828 7 1 0 -2.005066 1.280047 -1.459947 8 1 0 -3.251584 3.432419 -1.415576 9 1 0 -5.734910 3.443817 -1.458095 10 1 0 -6.998962 1.302798 -1.539022 11 16 0 -4.517236 -2.417844 -1.696727 12 8 0 -4.503274 -3.018553 -3.011891 13 8 0 -4.535739 -3.278451 -0.534001 14 6 0 -3.163481 -1.269528 -1.554977 15 1 0 -2.440161 -1.366362 -2.390186 16 1 0 -2.553405 -1.451108 -0.645126 17 6 0 -5.861354 -1.257769 -1.589774 18 1 0 -6.495228 -1.431115 -0.694258 19 1 0 -6.566135 -1.347015 -2.441828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418715 0.000000 3 C 2.436938 1.393496 0.000000 4 C 2.793619 2.413489 1.401811 0.000000 5 C 2.413295 2.793887 2.428744 1.396050 0.000000 6 C 1.393406 2.437188 2.817743 2.428745 1.401823 7 H 3.427124 2.158700 1.088444 2.164784 3.414532 8 H 3.883001 3.399355 2.158621 1.089393 2.157349 9 H 3.399180 3.883258 3.414394 2.157350 1.089383 10 H 2.158708 3.427327 3.906142 3.414493 2.164753 11 S 2.603636 2.604201 3.969045 4.967480 4.967070 12 O 3.507107 3.508403 4.777686 5.769556 5.768043 13 O 3.577497 3.577021 4.873685 5.888673 5.889382 14 C 2.459665 1.490476 2.552164 3.815642 4.280904 15 H 3.245188 2.164139 2.875224 4.196308 4.833054 16 H 3.202931 2.158690 2.905955 4.212663 4.822919 17 C 1.490918 2.459702 3.757276 4.281067 3.815909 18 H 2.158090 3.200651 4.420118 4.819646 4.211428 19 H 2.163689 3.246843 4.460405 4.834111 4.194873 6 7 8 9 10 6 C 0.000000 7 H 3.906180 0.000000 8 H 3.414403 2.487666 0.000000 9 H 2.158623 4.312034 2.483716 0.000000 10 H 1.088406 4.994574 4.312003 2.487637 0.000000 11 S 3.968033 4.476769 5.992204 5.991556 4.475155 12 O 4.774534 5.208409 6.762395 6.759691 5.203064 13 O 4.874960 5.295430 6.889268 6.890635 5.297677 14 C 3.757213 2.802015 4.704839 5.370033 4.618228 15 H 4.458080 2.838684 4.963524 5.904403 5.350847 16 H 4.423833 2.902381 4.992984 5.894335 5.305284 17 C 2.552461 4.618259 5.370206 4.705129 2.802362 18 H 2.906403 5.300777 5.890288 4.992644 2.905453 19 H 2.872097 5.354334 5.906135 4.960921 2.832651 11 12 13 14 15 11 S 0.000000 12 O 1.445926 0.000000 13 O 1.446693 2.491695 0.000000 14 C 1.780835 2.641350 2.638419 0.000000 15 H 2.429144 2.715269 3.390126 1.109117 0.000000 16 H 2.428390 3.443901 2.698366 1.110403 1.750783 17 C 1.778726 2.639537 2.637247 2.698123 3.515254 18 H 2.427145 3.443728 2.697764 3.444922 4.395900 19 H 2.428958 2.715585 3.390097 3.517181 4.126342 16 17 18 19 16 H 0.000000 17 C 3.445616 0.000000 18 H 3.942181 1.110763 0.000000 19 H 4.397838 1.109359 1.751029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697898 0.708990 -0.029050 2 6 0 -0.698137 -0.709724 -0.027728 3 6 0 -1.903413 -1.408755 -0.005505 4 6 0 -3.111178 -0.697513 0.017140 5 6 0 -3.110700 0.698536 0.018568 6 6 0 -1.902466 1.408988 -0.004545 7 1 0 -1.908284 -2.497188 -0.005335 8 1 0 -4.055142 -1.241036 0.034224 9 1 0 -4.054238 1.242676 0.038674 10 1 0 -1.906606 2.497385 -0.002816 11 16 0 1.807045 0.000287 0.014780 12 8 0 2.470165 0.003542 1.299678 13 8 0 2.610882 -0.003205 -1.188031 14 6 0 0.647671 -1.349875 -0.050694 15 1 0 0.781522 -2.060784 0.790040 16 1 0 0.782822 -1.974688 -0.958624 17 6 0 0.648728 1.348240 -0.057271 18 1 0 0.781476 1.967476 -0.969805 19 1 0 0.781702 2.065542 0.778476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270006 0.6762798 0.6004575 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9869792826 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001776 -0.000360 0.000051 Ang= -0.21 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) = -0.101568287642 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227244 -0.000144191 -0.000046280 2 6 0.000273715 0.000094321 0.000019897 3 6 0.000173669 -0.000298987 -0.000007905 4 6 -0.000125075 0.000231966 0.000019833 5 6 0.000125292 0.000237796 -0.000018861 6 6 -0.000160836 -0.000257704 0.000020986 7 1 0.000008538 0.000052390 -0.000013921 8 1 0.000062296 -0.000002055 -0.000019786 9 1 -0.000063820 -0.000000152 0.000037043 10 1 -0.000022472 0.000048013 0.000030799 11 16 0.000507258 0.000264611 0.000521559 12 8 0.000032473 -0.000228896 -0.000014895 13 8 -0.000006714 -0.000061558 -0.000026885 14 6 -0.000421033 -0.000355255 0.000099452 15 1 0.000018625 0.000213052 -0.000150859 16 1 0.000059132 -0.000135470 -0.000209768 17 6 -0.000252953 0.000443390 0.000162974 18 1 -0.000040129 -0.000175024 -0.000288967 19 1 0.000059277 0.000073755 -0.000114416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521559 RMS 0.000190119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364654 RMS 0.000093536 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -4.25D-05 DEPred=-2.83D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 2.4000D+00 1.7715D-01 Trust test= 1.50D+00 RLast= 5.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00860 0.01631 0.01768 0.02087 0.02124 Eigenvalues --- 0.02133 0.02189 0.02200 0.02240 0.02755 Eigenvalues --- 0.04889 0.06422 0.07242 0.07512 0.08100 Eigenvalues --- 0.08417 0.09327 0.09936 0.10768 0.12287 Eigenvalues --- 0.13009 0.15031 0.15998 0.16000 0.16005 Eigenvalues --- 0.16072 0.22000 0.22621 0.23366 0.24001 Eigenvalues --- 0.24645 0.33234 0.33655 0.33755 0.33806 Eigenvalues --- 0.33837 0.35303 0.35815 0.36462 0.37230 Eigenvalues --- 0.37318 0.39433 0.40457 0.41930 0.44621 Eigenvalues --- 0.45315 0.46314 0.47676 0.48753 0.52517 Eigenvalues --- 0.60452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.59795769D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24363 -0.20010 -0.10261 0.05909 Iteration 1 RMS(Cart)= 0.00360828 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68098 0.00024 -0.00005 0.00063 0.00057 2.68156 R2 2.63316 0.00004 -0.00017 0.00015 -0.00002 2.63314 R3 2.81743 -0.00011 0.00012 -0.00019 -0.00007 2.81735 R4 2.63333 0.00001 -0.00011 0.00006 -0.00005 2.63327 R5 2.81659 0.00003 0.00011 -0.00013 -0.00002 2.81657 R6 2.64904 0.00028 0.00015 0.00055 0.00070 2.64974 R7 2.05686 0.00001 0.00002 0.00003 0.00006 2.05692 R8 2.63815 0.00008 -0.00023 0.00031 0.00008 2.63823 R9 2.05865 0.00003 -0.00009 0.00015 0.00006 2.05871 R10 2.64906 0.00028 0.00015 0.00057 0.00072 2.64979 R11 2.05864 0.00003 -0.00009 0.00015 0.00006 2.05870 R12 2.05679 0.00002 0.00003 0.00006 0.00009 2.05688 R13 2.73240 0.00011 0.00004 0.00011 0.00016 2.73256 R14 2.73385 0.00002 0.00013 -0.00007 0.00006 2.73391 R15 3.36529 -0.00036 0.00118 0.00012 0.00130 3.36659 R16 3.36130 0.00034 0.00047 -0.00030 0.00017 3.36147 R17 2.09593 0.00011 0.00081 -0.00032 0.00050 2.09643 R18 2.09836 -0.00012 -0.00028 -0.00024 -0.00052 2.09784 R19 2.09904 -0.00018 -0.00064 -0.00024 -0.00088 2.09816 R20 2.09638 0.00004 0.00090 -0.00007 0.00083 2.09721 A1 2.09694 0.00000 -0.00002 0.00001 -0.00001 2.09693 A2 2.01411 -0.00003 0.00013 0.00007 0.00019 2.01430 A3 2.17214 0.00002 -0.00011 -0.00008 -0.00018 2.17196 A4 2.09647 0.00003 0.00003 0.00005 0.00008 2.09656 A5 2.01454 -0.00004 0.00015 -0.00015 -0.00001 2.01454 A6 2.17217 0.00001 -0.00018 0.00010 -0.00008 2.17209 A7 2.08397 -0.00002 0.00001 -0.00003 -0.00002 2.08394 A8 2.10076 0.00006 0.00029 0.00015 0.00044 2.10121 A9 2.09845 -0.00005 -0.00030 -0.00012 -0.00042 2.09803 A10 2.10261 0.00000 -0.00003 0.00001 -0.00002 2.10258 A11 2.08710 -0.00006 -0.00019 -0.00022 -0.00041 2.08669 A12 2.09347 0.00006 0.00023 0.00021 0.00044 2.09391 A13 2.10259 -0.00001 -0.00001 -0.00001 -0.00003 2.10257 A14 2.09349 0.00006 0.00023 0.00022 0.00045 2.09394 A15 2.08710 -0.00005 -0.00022 -0.00020 -0.00042 2.08668 A16 2.08379 -0.00001 0.00004 -0.00003 0.00001 2.08379 A17 2.10096 0.00006 0.00033 0.00015 0.00048 2.10144 A18 2.09844 -0.00004 -0.00037 -0.00012 -0.00049 2.09795 A19 2.07603 -0.00010 -0.00199 -0.00003 -0.00202 2.07401 A20 1.91022 -0.00006 0.00011 -0.00035 -0.00023 1.90999 A21 1.91022 -0.00002 0.00128 -0.00074 0.00054 1.91075 A22 1.90640 0.00010 0.00040 0.00041 0.00081 1.90721 A23 1.90708 0.00009 0.00077 0.00056 0.00133 1.90842 A24 1.72046 0.00002 -0.00024 0.00019 -0.00005 1.72041 A25 1.83552 0.00010 -0.00009 0.00006 -0.00004 1.83549 A26 1.95259 -0.00015 -0.00144 0.00019 -0.00124 1.95134 A27 1.94354 0.00005 0.00036 0.00016 0.00054 1.94407 A28 1.96007 0.00009 0.00176 -0.00024 0.00152 1.96159 A29 1.95782 -0.00009 -0.00065 -0.00030 -0.00093 1.95689 A30 1.81774 -0.00001 0.00002 0.00012 0.00014 1.81789 A31 1.83640 -0.00004 0.00016 0.00011 0.00027 1.83667 A32 1.94177 0.00014 -0.00010 0.00132 0.00123 1.94300 A33 1.95114 -0.00003 -0.00031 -0.00051 -0.00082 1.95032 A34 1.95835 -0.00009 0.00125 -0.00035 0.00090 1.95925 A35 1.96213 0.00005 -0.00028 -0.00040 -0.00067 1.96146 A36 1.81741 -0.00003 -0.00072 -0.00016 -0.00087 1.81654 D1 0.00298 -0.00003 -0.00253 -0.00080 -0.00333 -0.00034 D2 -3.13822 -0.00001 -0.00301 -0.00089 -0.00391 3.14106 D3 -3.13898 -0.00003 -0.00203 -0.00135 -0.00338 3.14083 D4 0.00301 -0.00001 -0.00252 -0.00145 -0.00397 -0.00096 D5 -0.00227 0.00001 0.00177 0.00018 0.00195 -0.00032 D6 3.13877 0.00002 0.00160 0.00073 0.00233 3.14110 D7 3.13972 0.00001 0.00122 0.00079 0.00201 -3.14145 D8 -0.00242 0.00003 0.00106 0.00133 0.00239 -0.00003 D9 -0.05511 0.00010 0.00247 0.00305 0.00552 -0.04959 D10 2.06965 0.00004 0.00403 0.00344 0.00747 2.07712 D11 -2.18979 0.00007 0.00288 0.00376 0.00664 -2.18314 D12 3.08610 0.00009 0.00300 0.00247 0.00547 3.09156 D13 -1.07233 0.00003 0.00456 0.00286 0.00741 -1.06492 D14 0.95142 0.00006 0.00341 0.00318 0.00659 0.95801 D15 -0.00138 0.00002 0.00155 0.00066 0.00220 0.00082 D16 3.14060 0.00002 0.00147 0.00037 0.00184 -3.14074 D17 3.13978 0.00000 0.00208 0.00076 0.00284 -3.14056 D18 -0.00142 0.00000 0.00201 0.00047 0.00248 0.00106 D19 0.05065 -0.00006 0.00120 -0.00094 0.00025 0.05089 D20 2.18307 0.00002 0.00245 -0.00109 0.00137 2.18444 D21 -2.07391 -0.00005 0.00181 -0.00071 0.00110 -2.07281 D22 -3.09054 -0.00004 0.00068 -0.00104 -0.00037 -3.09090 D23 -0.95811 0.00004 0.00194 -0.00119 0.00075 -0.95736 D24 1.06809 -0.00003 0.00130 -0.00081 0.00049 1.06858 D25 -0.00088 0.00000 0.00015 0.00009 0.00024 -0.00064 D26 3.14125 0.00000 0.00013 -0.00018 -0.00004 3.14121 D27 3.14031 0.00000 0.00022 0.00038 0.00061 3.14092 D28 -0.00073 0.00000 0.00021 0.00011 0.00032 -0.00041 D29 0.00159 -0.00002 -0.00090 -0.00071 -0.00162 -0.00002 D30 -3.13902 -0.00002 -0.00089 -0.00099 -0.00189 -3.14091 D31 -3.14055 -0.00002 -0.00088 -0.00044 -0.00133 3.14131 D32 0.00202 -0.00002 -0.00088 -0.00072 -0.00160 0.00042 D33 0.00001 0.00001 -0.00007 0.00057 0.00050 0.00051 D34 -3.14103 0.00000 0.00009 0.00002 0.00012 -3.14091 D35 3.14063 0.00002 -0.00008 0.00085 0.00077 3.14139 D36 -0.00042 0.00000 0.00009 0.00030 0.00039 -0.00003 D37 1.92109 0.00007 0.00163 0.00156 0.00319 1.92428 D38 -0.20648 0.00013 0.00244 0.00142 0.00386 -0.20262 D39 -2.24685 0.00014 0.00167 0.00162 0.00329 -2.24356 D40 -2.06141 -0.00004 -0.00060 0.00157 0.00098 -2.06043 D41 2.09420 0.00003 0.00022 0.00143 0.00165 2.09586 D42 0.05383 0.00004 -0.00055 0.00163 0.00108 0.05491 D43 -0.07251 0.00010 0.00028 0.00241 0.00269 -0.06982 D44 -2.20008 0.00017 0.00110 0.00227 0.00336 -2.19672 D45 2.04273 0.00018 0.00033 0.00247 0.00279 2.04552 D46 -1.91961 -0.00004 -0.00195 -0.00258 -0.00453 -1.92414 D47 2.24963 -0.00013 -0.00264 -0.00407 -0.00671 2.24293 D48 0.20795 -0.00007 -0.00239 -0.00337 -0.00575 0.20220 D49 2.06237 0.00004 -0.00093 -0.00240 -0.00334 2.05903 D50 -0.05158 -0.00005 -0.00163 -0.00389 -0.00551 -0.05709 D51 -2.09326 0.00001 -0.00137 -0.00319 -0.00456 -2.09782 D52 0.07400 -0.00011 -0.00152 -0.00312 -0.00464 0.06937 D53 -2.03994 -0.00020 -0.00221 -0.00460 -0.00681 -2.04676 D54 2.20156 -0.00014 -0.00196 -0.00390 -0.00586 2.19570 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.014514 0.001800 NO RMS Displacement 0.003608 0.001200 NO Predicted change in Energy=-5.631934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216254 0.085571 -1.543795 2 6 0 -3.797384 0.079065 -1.524322 3 6 0 -3.093075 1.280606 -1.479568 4 6 0 -3.799094 2.491784 -1.453073 5 6 0 -5.195045 2.498034 -1.472018 6 6 0 -5.910896 1.293193 -1.517838 7 1 0 -2.004695 1.280701 -1.465281 8 1 0 -3.251049 3.432654 -1.417711 9 1 0 -5.735419 3.443771 -1.451827 10 1 0 -6.999197 1.303112 -1.533094 11 16 0 -4.517533 -2.418370 -1.694072 12 8 0 -4.501342 -3.024027 -3.007031 13 8 0 -4.537248 -3.276996 -0.529864 14 6 0 -3.163195 -1.269406 -1.554547 15 1 0 -2.439503 -1.365774 -2.389837 16 1 0 -2.553415 -1.450477 -0.644731 17 6 0 -5.861549 -1.257523 -1.592886 18 1 0 -6.500962 -1.431086 -0.701938 19 1 0 -6.561890 -1.346136 -2.449226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419019 0.000000 3 C 2.437237 1.393469 0.000000 4 C 2.793999 2.413771 1.402183 0.000000 5 C 2.413623 2.794209 2.429087 1.396093 0.000000 6 C 1.393395 2.437433 2.818109 2.429098 1.402206 7 H 3.427624 2.158969 1.088473 2.164887 3.414715 8 H 3.883412 3.399472 2.158725 1.089422 2.157681 9 H 3.399337 3.883617 3.414972 2.157692 1.089417 10 H 2.159028 3.427824 3.906554 3.414675 2.164840 11 S 2.603942 2.604728 3.969574 4.968284 4.967832 12 O 3.510237 3.510437 4.779773 5.773396 5.773270 13 O 3.577144 3.577637 4.874352 5.888633 5.888235 14 C 2.459905 1.490465 2.552078 3.815916 4.281219 15 H 3.245387 2.163450 2.873861 4.196041 4.833675 16 H 3.202885 2.158851 2.906373 4.212666 4.822173 17 C 1.490878 2.460071 3.757578 4.281422 3.816156 18 H 2.158575 3.204092 4.423989 4.822157 4.211463 19 H 2.163407 3.244864 4.457880 4.832700 4.195336 6 7 8 9 10 6 C 0.000000 7 H 3.906574 0.000000 8 H 3.414982 2.487280 0.000000 9 H 2.158734 4.312465 2.484629 0.000000 10 H 1.088453 4.995012 4.312410 2.487199 0.000000 11 S 3.968402 4.477703 5.992899 5.992213 4.475935 12 O 4.779428 5.209695 6.765937 6.765650 5.209213 13 O 4.873359 5.297303 6.889266 6.888710 5.295758 14 C 3.757409 2.802345 4.704872 5.370375 4.618790 15 H 4.458817 2.836845 4.962716 5.905476 5.352361 16 H 4.422976 2.904088 4.992912 5.893235 5.304377 17 C 2.552297 4.618894 5.370583 4.705101 2.802618 18 H 2.904405 5.305930 5.893236 4.991254 2.900844 19 H 2.873559 5.351303 5.904450 4.961962 2.837085 11 12 13 14 15 11 S 0.000000 12 O 1.446010 0.000000 13 O 1.446723 2.490309 0.000000 14 C 1.781521 2.641788 2.639775 0.000000 15 H 2.431102 2.716967 3.393052 1.109381 0.000000 16 H 2.428105 3.442519 2.699065 1.110127 1.750871 17 C 1.778814 2.640171 2.638571 2.698653 3.515288 18 H 2.427560 3.442295 2.700586 3.448735 4.398717 19 H 2.428855 2.715202 3.392837 3.515319 4.122861 16 17 18 19 16 H 0.000000 17 C 3.446734 0.000000 18 H 3.948008 1.110298 0.000000 19 H 4.397153 1.109797 1.750413 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698184 0.709143 -0.026860 2 6 0 -0.698503 -0.709876 -0.026726 3 6 0 -1.903724 -1.408943 -0.004343 4 6 0 -3.111847 -0.697535 0.016962 5 6 0 -3.111392 0.698559 0.016609 6 6 0 -1.902776 1.409165 -0.005028 7 1 0 -1.909017 -2.497403 -0.003349 8 1 0 -4.055600 -1.241480 0.034124 9 1 0 -4.054766 1.243149 0.033895 10 1 0 -1.907439 2.497609 -0.004577 11 16 0 1.807153 0.000518 0.013812 12 8 0 2.474643 -0.000459 1.296543 13 8 0 2.609374 0.000023 -1.190118 14 6 0 0.647233 -1.350071 -0.051849 15 1 0 0.780307 -2.062617 0.787970 16 1 0 0.782191 -1.973219 -0.960615 17 6 0 0.648391 1.348581 -0.050824 18 1 0 0.781934 1.974789 -0.957902 19 1 0 0.780634 2.060244 0.790423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272156 0.6759962 0.6001525 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9542707932 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000736 -0.000150 0.000007 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101576846737 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107812 -0.000021290 0.000008508 2 6 0.000120795 0.000145883 0.000069755 3 6 -0.000038909 -0.000131393 0.000036329 4 6 -0.000180095 0.000008337 0.000005310 5 6 0.000172353 0.000002464 -0.000010767 6 6 0.000043047 -0.000089302 0.000017578 7 1 -0.000026106 0.000020997 0.000001249 8 1 0.000013433 -0.000016665 -0.000012469 9 1 -0.000012544 -0.000017374 0.000009496 10 1 0.000022475 0.000013476 -0.000002870 11 16 0.000850238 0.000169645 0.000335343 12 8 -0.000040437 -0.000044628 -0.000053677 13 8 -0.000043991 0.000184068 0.000061423 14 6 -0.000658951 -0.000412999 -0.000071671 15 1 -0.000134608 0.000052370 -0.000057703 16 1 0.000142931 -0.000102990 -0.000129740 17 6 -0.000207310 0.000340437 -0.000089165 18 1 -0.000068924 -0.000185456 -0.000101986 19 1 0.000154413 0.000084420 -0.000014942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850238 RMS 0.000186766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741663 RMS 0.000092278 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -8.56D-06 DEPred=-5.63D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 2.4000D+00 8.0652D-02 Trust test= 1.52D+00 RLast= 2.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00511 0.01641 0.01781 0.02086 0.02122 Eigenvalues --- 0.02126 0.02170 0.02192 0.02241 0.02630 Eigenvalues --- 0.04034 0.06463 0.07346 0.07544 0.08254 Eigenvalues --- 0.08546 0.09351 0.09999 0.10744 0.11090 Eigenvalues --- 0.13928 0.15387 0.15892 0.16000 0.16002 Eigenvalues --- 0.16006 0.21999 0.22629 0.23326 0.23954 Eigenvalues --- 0.24649 0.33024 0.33656 0.33739 0.33812 Eigenvalues --- 0.33825 0.35213 0.35435 0.37141 0.37236 Eigenvalues --- 0.37318 0.39557 0.40573 0.41937 0.44507 Eigenvalues --- 0.46180 0.47339 0.47690 0.49328 0.51841 Eigenvalues --- 0.67594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.29008579D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06020 -0.90551 -0.40695 0.34531 -0.09305 Iteration 1 RMS(Cart)= 0.00532198 RMS(Int)= 0.00001539 Iteration 2 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68156 0.00000 0.00059 -0.00006 0.00052 2.68208 R2 2.63314 -0.00011 -0.00013 -0.00040 -0.00053 2.63260 R3 2.81735 -0.00013 -0.00017 -0.00020 -0.00038 2.81697 R4 2.63327 -0.00014 -0.00021 -0.00041 -0.00062 2.63266 R5 2.81657 0.00002 0.00008 -0.00008 0.00001 2.81658 R6 2.64974 0.00000 0.00050 0.00003 0.00054 2.65028 R7 2.05692 -0.00003 -0.00004 -0.00003 -0.00007 2.05685 R8 2.63823 -0.00016 -0.00029 -0.00041 -0.00070 2.63753 R9 2.05871 -0.00001 -0.00002 -0.00002 -0.00003 2.05868 R10 2.64979 -0.00002 0.00050 0.00002 0.00052 2.65031 R11 2.05870 -0.00001 -0.00001 -0.00002 -0.00003 2.05867 R12 2.05688 -0.00002 0.00002 -0.00005 -0.00003 2.05685 R13 2.73256 0.00007 0.00004 0.00044 0.00048 2.73304 R14 2.73391 -0.00006 -0.00042 0.00046 0.00004 2.73395 R15 3.36659 -0.00074 0.00088 -0.00073 0.00014 3.36673 R16 3.36147 0.00019 0.00039 0.00006 0.00044 3.36192 R17 2.09643 -0.00005 0.00035 0.00011 0.00046 2.09689 R18 2.09784 -0.00001 -0.00054 0.00000 -0.00054 2.09730 R19 2.09816 -0.00001 -0.00089 -0.00008 -0.00097 2.09718 R20 2.09721 -0.00009 0.00053 0.00016 0.00068 2.09790 A1 2.09693 0.00000 -0.00008 -0.00005 -0.00013 2.09680 A2 2.01430 -0.00006 0.00021 0.00001 0.00021 2.01450 A3 2.17196 0.00006 -0.00013 0.00004 -0.00008 2.17188 A4 2.09656 -0.00001 0.00006 0.00001 0.00008 2.09663 A5 2.01454 -0.00003 -0.00012 -0.00001 -0.00014 2.01440 A6 2.17209 0.00004 0.00006 0.00000 0.00006 2.17215 A7 2.08394 -0.00001 -0.00006 0.00004 -0.00002 2.08392 A8 2.10121 0.00002 0.00058 0.00007 0.00065 2.10186 A9 2.09803 -0.00002 -0.00052 -0.00012 -0.00064 2.09740 A10 2.10258 0.00001 0.00005 -0.00004 0.00000 2.10258 A11 2.08669 -0.00003 -0.00050 -0.00010 -0.00060 2.08609 A12 2.09391 0.00001 0.00046 0.00014 0.00060 2.09451 A13 2.10257 0.00000 0.00003 -0.00003 0.00000 2.10257 A14 2.09394 0.00002 0.00048 0.00013 0.00061 2.09455 A15 2.08668 -0.00002 -0.00051 -0.00010 -0.00061 2.08607 A16 2.08379 -0.00001 0.00000 0.00007 0.00006 2.08386 A17 2.10144 0.00002 0.00058 0.00002 0.00060 2.10205 A18 2.09795 -0.00001 -0.00058 -0.00009 -0.00067 2.09728 A19 2.07401 0.00007 -0.00177 0.00014 -0.00163 2.07238 A20 1.90999 -0.00005 -0.00064 0.00009 -0.00053 1.90946 A21 1.91075 -0.00009 -0.00017 -0.00018 -0.00035 1.91041 A22 1.90721 0.00003 0.00135 -0.00016 0.00119 1.90840 A23 1.90842 -0.00003 0.00162 -0.00003 0.00158 1.91000 A24 1.72041 0.00006 -0.00008 0.00015 0.00005 1.72047 A25 1.83549 0.00010 0.00013 0.00016 0.00028 1.83577 A26 1.95134 -0.00004 -0.00124 0.00009 -0.00115 1.95019 A27 1.94407 0.00001 0.00082 -0.00025 0.00056 1.94464 A28 1.96159 -0.00004 0.00123 -0.00025 0.00098 1.96257 A29 1.95689 -0.00004 -0.00094 0.00042 -0.00053 1.95636 A30 1.81789 0.00000 0.00001 -0.00017 -0.00016 1.81773 A31 1.83667 -0.00006 0.00027 0.00001 0.00026 1.83692 A32 1.94300 0.00012 0.00188 0.00049 0.00238 1.94537 A33 1.95032 0.00000 -0.00077 -0.00039 -0.00116 1.94916 A34 1.95925 -0.00008 -0.00005 0.00062 0.00057 1.95982 A35 1.96146 0.00004 -0.00053 -0.00058 -0.00110 1.96036 A36 1.81654 0.00000 -0.00077 -0.00013 -0.00090 1.81564 D1 -0.00034 0.00000 -0.00323 -0.00008 -0.00331 -0.00366 D2 3.14106 0.00002 -0.00345 -0.00053 -0.00398 3.13708 D3 3.14083 -0.00002 -0.00356 -0.00030 -0.00386 3.13696 D4 -0.00096 0.00000 -0.00378 -0.00075 -0.00453 -0.00549 D5 -0.00032 0.00000 0.00191 0.00020 0.00211 0.00178 D6 3.14110 -0.00001 0.00209 0.00000 0.00209 -3.14000 D7 -3.14145 0.00002 0.00227 0.00044 0.00271 -3.13874 D8 -0.00003 0.00002 0.00246 0.00024 0.00269 0.00266 D9 -0.04959 0.00007 0.00580 0.00281 0.00862 -0.04096 D10 2.07712 0.00000 0.00697 0.00384 0.01082 2.08793 D11 -2.18314 0.00007 0.00672 0.00375 0.01047 -2.17267 D12 3.09156 0.00005 0.00546 0.00258 0.00805 3.09961 D13 -1.06492 -0.00002 0.00662 0.00361 0.01024 -1.05468 D14 0.95801 0.00005 0.00637 0.00352 0.00989 0.96790 D15 0.00082 0.00001 0.00217 -0.00018 0.00199 0.00282 D16 -3.14074 0.00001 0.00214 -0.00015 0.00199 -3.13875 D17 -3.14056 -0.00002 0.00240 0.00032 0.00272 -3.13784 D18 0.00106 -0.00002 0.00238 0.00034 0.00272 0.00378 D19 0.05089 -0.00006 -0.00030 -0.00170 -0.00200 0.04889 D20 2.18444 -0.00007 0.00057 -0.00185 -0.00128 2.18316 D21 -2.07281 -0.00008 0.00032 -0.00217 -0.00185 -2.07466 D22 -3.09090 -0.00003 -0.00053 -0.00217 -0.00270 -3.09360 D23 -0.95736 -0.00004 0.00035 -0.00233 -0.00198 -0.95933 D24 1.06858 -0.00006 0.00009 -0.00264 -0.00255 1.06603 D25 -0.00064 0.00000 0.00017 0.00031 0.00048 -0.00016 D26 3.14121 0.00000 0.00036 0.00021 0.00057 -3.14140 D27 3.14092 -0.00001 0.00020 0.00029 0.00049 3.14141 D28 -0.00041 0.00000 0.00039 0.00019 0.00058 0.00017 D29 -0.00002 0.00000 -0.00150 -0.00019 -0.00169 -0.00171 D30 -3.14091 0.00000 -0.00182 -0.00021 -0.00203 3.14025 D31 3.14131 -0.00001 -0.00169 -0.00009 -0.00178 3.13953 D32 0.00042 -0.00001 -0.00202 -0.00010 -0.00212 -0.00170 D33 0.00051 0.00001 0.00044 -0.00007 0.00037 0.00088 D34 -3.14091 0.00001 0.00025 0.00014 0.00039 -3.14053 D35 3.14139 0.00000 0.00076 -0.00005 0.00071 -3.14108 D36 -0.00003 0.00001 0.00058 0.00015 0.00073 0.00070 D37 1.92428 0.00000 0.00288 0.00283 0.00571 1.92999 D38 -0.20262 0.00000 0.00361 0.00276 0.00637 -0.19625 D39 -2.24356 0.00006 0.00342 0.00286 0.00628 -2.23728 D40 -2.06043 0.00008 0.00112 0.00296 0.00408 -2.05635 D41 2.09586 0.00009 0.00185 0.00289 0.00474 2.10060 D42 0.05491 0.00014 0.00166 0.00299 0.00465 0.05956 D43 -0.06982 0.00009 0.00331 0.00294 0.00625 -0.06357 D44 -2.19672 0.00009 0.00404 0.00287 0.00691 -2.18981 D45 2.04552 0.00015 0.00385 0.00297 0.00681 2.05234 D46 -1.92414 -0.00004 -0.00438 -0.00342 -0.00780 -1.93193 D47 2.24293 -0.00009 -0.00682 -0.00437 -0.01119 2.23174 D48 0.20220 -0.00006 -0.00545 -0.00423 -0.00969 0.19252 D49 2.05903 -0.00004 -0.00319 -0.00343 -0.00662 2.05241 D50 -0.05709 -0.00009 -0.00563 -0.00439 -0.01001 -0.06711 D51 -2.09782 -0.00006 -0.00426 -0.00424 -0.00851 -2.10633 D52 0.06937 -0.00009 -0.00517 -0.00331 -0.00848 0.06089 D53 -2.04676 -0.00014 -0.00761 -0.00426 -0.01187 -2.05862 D54 2.19570 -0.00011 -0.00624 -0.00412 -0.01037 2.18534 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.021651 0.001800 NO RMS Displacement 0.005322 0.001200 NO Predicted change in Energy=-6.186662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216363 0.085739 -1.544209 2 6 0 -3.797198 0.079345 -1.525935 3 6 0 -3.093017 1.280619 -1.482207 4 6 0 -3.799207 2.491967 -1.453091 5 6 0 -5.194837 2.498099 -1.467860 6 6 0 -5.910831 1.293037 -1.514092 7 1 0 -2.004641 1.281484 -1.470694 8 1 0 -3.250584 3.432529 -1.419063 9 1 0 -5.735819 3.443378 -1.443762 10 1 0 -6.999148 1.303600 -1.526426 11 16 0 -4.517597 -2.418815 -1.689124 12 8 0 -4.499539 -3.032324 -2.998690 13 8 0 -4.538723 -3.272467 -0.521263 14 6 0 -3.163127 -1.269205 -1.555343 15 1 0 -2.441221 -1.365726 -2.392481 16 1 0 -2.551060 -1.449184 -0.647198 17 6 0 -5.861722 -1.256944 -1.597478 18 1 0 -6.509445 -1.431495 -0.713395 19 1 0 -6.554664 -1.344942 -2.460345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419297 0.000000 3 C 2.437249 1.393142 0.000000 4 C 2.794023 2.413723 1.402468 0.000000 5 C 2.413664 2.794126 2.429015 1.395722 0.000000 6 C 1.393112 2.437342 2.818022 2.429015 1.402483 7 H 3.427881 2.159040 1.088437 2.164727 3.414310 8 H 3.883420 3.399125 2.158595 1.089404 2.157698 9 H 3.399068 3.883519 3.415173 2.157716 1.089401 10 H 2.159125 3.428014 3.906449 3.414267 2.164670 11 S 2.604240 2.605074 3.969642 4.968660 4.968265 12 O 3.514495 3.513513 4.783253 5.779025 5.780351 13 O 3.575355 3.576851 4.872789 5.885906 5.884383 14 C 2.460035 1.490469 2.551836 3.815949 4.281130 15 H 3.244647 2.162824 2.873427 4.196234 4.833888 16 H 3.203820 2.159037 2.905647 4.211889 4.821212 17 C 1.490679 2.460293 3.757424 4.281255 3.816003 18 H 2.159702 3.209227 4.429290 4.825566 4.211783 19 H 2.162684 3.241193 4.453462 4.830008 4.195607 6 7 8 9 10 6 C 0.000000 7 H 3.906449 0.000000 8 H 3.415168 2.486369 0.000000 9 H 2.158597 4.312331 2.485382 0.000000 10 H 1.088438 4.994867 4.312262 2.486259 0.000000 11 S 3.968575 4.478267 5.993036 5.992460 4.476711 12 O 4.785868 5.212316 6.771221 6.773545 5.216880 13 O 4.869520 5.297307 6.886386 6.883793 5.291921 14 C 3.757215 2.802726 4.704521 5.370254 4.619006 15 H 4.458564 2.836903 4.962445 5.906093 5.352575 16 H 4.422596 2.904009 4.991616 5.891890 5.304371 17 C 2.551817 4.619174 5.370384 4.704519 2.802707 18 H 2.902159 5.312910 5.897192 4.989621 2.895094 19 H 2.875561 5.346049 5.901308 4.963059 2.843333 11 12 13 14 15 11 S 0.000000 12 O 1.446265 0.000000 13 O 1.446744 2.489347 0.000000 14 C 1.781597 2.641559 2.640955 0.000000 15 H 2.432087 2.716931 3.396562 1.109624 0.000000 16 H 2.427564 3.439829 2.700190 1.109841 1.750727 17 C 1.779049 2.640249 2.640246 2.698951 3.513359 18 H 2.427819 3.438742 2.703671 3.454425 4.401602 19 H 2.428504 2.713045 3.396971 3.511024 4.114056 16 17 18 19 16 H 0.000000 17 C 3.449706 0.000000 18 H 3.958978 1.109782 0.000000 19 H 4.396274 1.110159 1.749677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698529 0.709341 -0.023679 2 6 0 -0.698881 -0.709955 -0.024560 3 6 0 -1.903790 -1.408936 -0.003000 4 6 0 -3.112229 -0.697441 0.016065 5 6 0 -3.111877 0.698280 0.013725 6 6 0 -1.903019 1.409085 -0.005658 7 1 0 -1.909706 -2.497355 -0.000905 8 1 0 -4.055616 -1.241989 0.033122 9 1 0 -4.054993 1.243386 0.027352 10 1 0 -1.908479 2.497509 -0.006395 11 16 0 1.807154 0.000577 0.012037 12 8 0 2.481532 -0.004344 1.291440 13 8 0 2.604980 0.003368 -1.194833 14 6 0 0.646919 -1.349983 -0.050681 15 1 0 0.779738 -2.062033 0.789920 16 1 0 0.781423 -1.973968 -0.958590 17 6 0 0.647836 1.348953 -0.041624 18 1 0 0.783270 1.984970 -0.940932 19 1 0 0.779214 2.051985 0.807457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277480 0.6758084 0.5999555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9396252991 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000745 -0.000281 -0.000006 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101587720821 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000513 -0.000031121 0.000070677 2 6 -0.000023712 -0.000018025 0.000124473 3 6 -0.000035339 0.000071753 0.000058647 4 6 0.000017451 -0.000049977 -0.000020949 5 6 -0.000021902 -0.000059093 0.000018255 6 6 0.000029554 0.000097725 -0.000009671 7 1 -0.000006751 -0.000024971 0.000025611 8 1 -0.000014035 0.000015477 0.000015260 9 1 0.000016644 0.000015732 -0.000021285 10 1 0.000011784 -0.000031672 -0.000025136 11 16 0.000941499 -0.000021838 -0.000045186 12 8 -0.000084193 0.000113732 0.000032650 13 8 -0.000073139 0.000425353 0.000115282 14 6 -0.000710684 -0.000399596 -0.000183461 15 1 -0.000237354 -0.000068265 -0.000001202 16 1 0.000228657 -0.000065369 -0.000019331 17 6 -0.000133530 0.000065780 -0.000282494 18 1 -0.000096622 -0.000120663 0.000101626 19 1 0.000192185 0.000085036 0.000046235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941499 RMS 0.000194819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859752 RMS 0.000107619 Search for a local minimum. Step number 12 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 5 6 7 8 9 10 11 12 DE= -1.09D-05 DEPred=-6.19D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.4000D+00 1.2975D-01 Trust test= 1.76D+00 RLast= 4.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.01643 0.01806 0.02009 0.02090 Eigenvalues --- 0.02124 0.02143 0.02193 0.02241 0.02393 Eigenvalues --- 0.03765 0.06596 0.07399 0.07501 0.08002 Eigenvalues --- 0.08541 0.09021 0.09867 0.10699 0.11252 Eigenvalues --- 0.14688 0.15749 0.15993 0.16000 0.16005 Eigenvalues --- 0.17428 0.21999 0.22674 0.23443 0.23887 Eigenvalues --- 0.24648 0.32413 0.33655 0.33744 0.33809 Eigenvalues --- 0.33834 0.34498 0.35319 0.37218 0.37271 Eigenvalues --- 0.37749 0.39679 0.40758 0.41928 0.43425 Eigenvalues --- 0.46227 0.46600 0.47686 0.49442 0.53436 Eigenvalues --- 0.66361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.80900363D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.04080 -2.33074 -0.15145 0.57455 -0.13316 Iteration 1 RMS(Cart)= 0.01015794 RMS(Int)= 0.00005441 Iteration 2 RMS(Cart)= 0.00006747 RMS(Int)= 0.00001163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68208 -0.00006 0.00101 0.00008 0.00109 2.68317 R2 2.63260 0.00000 -0.00079 0.00022 -0.00057 2.63203 R3 2.81697 -0.00006 -0.00086 0.00036 -0.00050 2.81647 R4 2.63266 0.00000 -0.00100 0.00027 -0.00073 2.63193 R5 2.81658 0.00004 -0.00018 0.00041 0.00024 2.81681 R6 2.65028 -0.00004 0.00091 0.00011 0.00102 2.65130 R7 2.05685 -0.00001 -0.00011 0.00007 -0.00004 2.05681 R8 2.63753 -0.00001 -0.00088 0.00004 -0.00084 2.63670 R9 2.05868 0.00001 0.00010 -0.00005 0.00004 2.05872 R10 2.65031 -0.00005 0.00088 0.00009 0.00098 2.65128 R11 2.05867 0.00000 0.00009 -0.00005 0.00005 2.05872 R12 2.05685 -0.00001 -0.00007 0.00006 0.00000 2.05685 R13 2.73304 -0.00008 0.00100 -0.00061 0.00038 2.73343 R14 2.73395 -0.00016 0.00025 -0.00064 -0.00038 2.73357 R15 3.36673 -0.00086 -0.00144 -0.00057 -0.00202 3.36471 R16 3.36192 0.00004 0.00022 0.00057 0.00078 3.36270 R17 2.09689 -0.00015 -0.00008 0.00041 0.00033 2.09721 R18 2.09730 0.00012 -0.00060 0.00040 -0.00019 2.09710 R19 2.09718 0.00016 -0.00094 0.00008 -0.00087 2.09632 R20 2.09790 -0.00016 0.00020 0.00032 0.00053 2.09842 A1 2.09680 0.00002 -0.00020 -0.00004 -0.00023 2.09657 A2 2.01450 -0.00010 0.00019 -0.00015 0.00000 2.01451 A3 2.17188 0.00008 0.00001 0.00019 0.00022 2.17210 A4 2.09663 -0.00002 0.00012 -0.00003 0.00010 2.09673 A5 2.01440 -0.00002 -0.00041 0.00003 -0.00040 2.01401 A6 2.17215 0.00004 0.00028 -0.00001 0.00029 2.17244 A7 2.08392 0.00000 -0.00002 0.00002 -0.00001 2.08392 A8 2.10186 -0.00003 0.00077 0.00002 0.00079 2.10265 A9 2.09740 0.00002 -0.00074 -0.00003 -0.00078 2.09662 A10 2.10258 0.00000 0.00000 0.00000 0.00000 2.10259 A11 2.08609 0.00002 -0.00083 0.00005 -0.00077 2.08531 A12 2.09451 -0.00002 0.00083 -0.00005 0.00077 2.09529 A13 2.10257 0.00000 -0.00002 0.00002 0.00000 2.10256 A14 2.09455 -0.00002 0.00082 -0.00006 0.00076 2.09531 A15 2.08607 0.00002 -0.00080 0.00004 -0.00076 2.08531 A16 2.08386 -0.00001 0.00009 0.00003 0.00012 2.08398 A17 2.10205 -0.00003 0.00061 -0.00001 0.00060 2.10265 A18 2.09728 0.00004 -0.00070 -0.00002 -0.00073 2.09656 A19 2.07238 0.00021 -0.00043 0.00015 -0.00029 2.07209 A20 1.90946 -0.00001 -0.00092 0.00036 -0.00056 1.90890 A21 1.91041 -0.00012 -0.00200 -0.00003 -0.00202 1.90838 A22 1.90840 -0.00007 0.00141 -0.00033 0.00109 1.90950 A23 1.91000 -0.00015 0.00167 -0.00021 0.00147 1.91148 A24 1.72047 0.00011 0.00045 0.00005 0.00044 1.72090 A25 1.83577 0.00008 0.00063 0.00029 0.00089 1.83666 A26 1.95019 0.00006 -0.00028 -0.00016 -0.00043 1.94976 A27 1.94464 -0.00003 0.00037 -0.00026 0.00012 1.94476 A28 1.96257 -0.00013 -0.00043 0.00011 -0.00031 1.96227 A29 1.95636 0.00001 0.00007 0.00032 0.00040 1.95676 A30 1.81773 0.00001 -0.00037 -0.00032 -0.00070 1.81703 A31 1.83692 -0.00007 0.00022 0.00010 0.00026 1.83719 A32 1.94537 0.00004 0.00420 -0.00034 0.00387 1.94925 A33 1.94916 0.00002 -0.00171 -0.00029 -0.00199 1.94717 A34 1.95982 -0.00003 -0.00009 0.00055 0.00048 1.96029 A35 1.96036 0.00002 -0.00181 -0.00007 -0.00188 1.95848 A36 1.81564 0.00002 -0.00075 0.00004 -0.00072 1.81492 D1 -0.00366 0.00002 -0.00271 0.00054 -0.00218 -0.00583 D2 3.13708 0.00004 -0.00349 0.00011 -0.00339 3.13369 D3 3.13696 0.00000 -0.00420 0.00069 -0.00351 3.13345 D4 -0.00549 0.00002 -0.00498 0.00026 -0.00472 -0.01021 D5 0.00178 -0.00002 0.00154 -0.00012 0.00142 0.00320 D6 -3.14000 -0.00003 0.00178 -0.00037 0.00142 -3.13858 D7 -3.13874 0.00001 0.00317 -0.00029 0.00288 -3.13586 D8 0.00266 0.00000 0.00342 -0.00054 0.00288 0.00554 D9 -0.04096 0.00004 0.01266 0.00255 0.01520 -0.02577 D10 2.08793 -0.00003 0.01507 0.00309 0.01815 2.10609 D11 -2.17267 0.00004 0.01571 0.00274 0.01845 -2.15423 D12 3.09961 0.00001 0.01109 0.00271 0.01380 3.11340 D13 -1.05468 -0.00005 0.01350 0.00325 0.01675 -1.03793 D14 0.96790 0.00002 0.01414 0.00290 0.01705 0.98494 D15 0.00282 -0.00001 0.00154 -0.00041 0.00113 0.00394 D16 -3.13875 -0.00001 0.00146 -0.00043 0.00103 -3.13772 D17 -3.13784 -0.00003 0.00240 0.00006 0.00246 -3.13538 D18 0.00378 -0.00004 0.00232 0.00004 0.00236 0.00614 D19 0.04889 -0.00005 -0.00534 -0.00291 -0.00825 0.04065 D20 2.18316 -0.00013 -0.00561 -0.00268 -0.00830 2.17486 D21 -2.07466 -0.00010 -0.00602 -0.00334 -0.00936 -2.08402 D22 -3.09360 -0.00003 -0.00616 -0.00336 -0.00952 -3.10312 D23 -0.95933 -0.00010 -0.00643 -0.00313 -0.00957 -0.96890 D24 1.06603 -0.00008 -0.00684 -0.00379 -0.01063 1.05540 D25 -0.00016 -0.00001 0.00078 -0.00013 0.00064 0.00048 D26 -3.14140 0.00000 0.00069 0.00011 0.00080 -3.14060 D27 3.14141 0.00000 0.00085 -0.00011 0.00074 -3.14104 D28 0.00017 0.00000 0.00077 0.00012 0.00090 0.00106 D29 -0.00171 0.00001 -0.00195 0.00055 -0.00140 -0.00311 D30 3.14025 0.00002 -0.00257 0.00077 -0.00180 3.13845 D31 3.13953 0.00001 -0.00187 0.00032 -0.00156 3.13797 D32 -0.00170 0.00002 -0.00249 0.00053 -0.00196 -0.00365 D33 0.00088 0.00000 0.00077 -0.00043 0.00035 0.00122 D34 -3.14053 0.00001 0.00053 -0.00018 0.00035 -3.14018 D35 -3.14108 -0.00001 0.00138 -0.00064 0.00075 -3.14033 D36 0.00070 0.00000 0.00114 -0.00039 0.00075 0.00145 D37 1.92999 -0.00002 0.00889 0.00394 0.01283 1.94282 D38 -0.19625 -0.00007 0.00907 0.00389 0.01296 -0.18329 D39 -2.23728 0.00000 0.00978 0.00400 0.01378 -2.22351 D40 -2.05635 0.00020 0.00870 0.00416 0.01287 -2.04348 D41 2.10060 0.00015 0.00888 0.00411 0.01299 2.11359 D42 0.05956 0.00022 0.00959 0.00422 0.01381 0.07337 D43 -0.06357 0.00006 0.01121 0.00384 0.01506 -0.04852 D44 -2.18981 0.00001 0.01139 0.00379 0.01518 -2.17463 D45 2.05234 0.00008 0.01210 0.00390 0.01600 2.06834 D46 -1.93193 -0.00005 -0.01221 -0.00412 -0.01632 -1.94826 D47 2.23174 -0.00003 -0.01742 -0.00409 -0.02150 2.21024 D48 0.19252 -0.00006 -0.01520 -0.00445 -0.01966 0.17286 D49 2.05241 -0.00012 -0.01137 -0.00412 -0.01550 2.03690 D50 -0.06711 -0.00010 -0.01659 -0.00409 -0.02068 -0.08779 D51 -2.10633 -0.00013 -0.01437 -0.00446 -0.01884 -2.12517 D52 0.06089 -0.00005 -0.01368 -0.00371 -0.01739 0.04349 D53 -2.05862 -0.00003 -0.01890 -0.00368 -0.02257 -2.08120 D54 2.18534 -0.00006 -0.01668 -0.00405 -0.02073 2.16461 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.037790 0.001800 NO RMS Displacement 0.010157 0.001200 NO Predicted change in Energy=-5.138212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216754 0.085972 -1.545700 2 6 0 -3.796990 0.079692 -1.529121 3 6 0 -3.092955 1.280551 -1.483912 4 6 0 -3.799405 2.492253 -1.450209 5 6 0 -5.194627 2.498326 -1.461161 6 6 0 -5.910923 1.292937 -1.509791 7 1 0 -2.004579 1.282285 -1.474636 8 1 0 -3.250004 3.432372 -1.415770 9 1 0 -5.736340 3.443067 -1.431844 10 1 0 -6.999257 1.304256 -1.519432 11 16 0 -4.517203 -2.419428 -1.679069 12 8 0 -4.499037 -3.049021 -2.981202 13 8 0 -4.539361 -3.258935 -0.501266 14 6 0 -3.163313 -1.269141 -1.560287 15 1 0 -2.448725 -1.367677 -2.403677 16 1 0 -2.542533 -1.446361 -0.657656 17 6 0 -5.861867 -1.256259 -1.605521 18 1 0 -6.523739 -1.432164 -0.732835 19 1 0 -6.541134 -1.344028 -2.479571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419874 0.000000 3 C 2.437491 1.392757 0.000000 4 C 2.794313 2.413852 1.403007 0.000000 5 C 2.413937 2.794244 2.429099 1.395279 0.000000 6 C 1.392812 2.437426 2.818114 2.429077 1.402999 7 H 3.428453 2.159152 1.088417 2.164721 3.413993 8 H 3.883733 3.398897 2.158620 1.089427 2.157791 9 H 3.398974 3.883662 3.415651 2.157800 1.089425 10 H 2.159218 3.428434 3.906536 3.413969 2.164691 11 S 2.604647 2.605147 3.969435 4.969126 4.968973 12 O 3.521926 3.519979 4.792091 5.791298 5.793740 13 O 3.569048 3.571278 4.864629 5.875728 5.873400 14 C 2.460317 1.490593 2.551806 3.816387 4.281340 15 H 3.242098 2.162763 2.876475 4.199106 4.834697 16 H 3.207511 2.159156 2.902019 4.209578 4.820766 17 C 1.490414 2.460552 3.757269 4.281263 3.816145 18 H 2.161873 3.217909 4.437704 4.830908 4.212570 19 H 2.161249 3.234294 4.446312 4.826357 4.196895 6 7 8 9 10 6 C 0.000000 7 H 3.906517 0.000000 8 H 3.415627 2.485442 0.000000 9 H 2.158614 4.312406 2.486410 0.000000 10 H 1.088436 4.994927 4.312368 2.485386 0.000000 11 S 3.968975 4.478588 5.993219 5.993018 4.477935 12 O 4.796985 5.220371 6.783738 6.788124 5.228660 13 O 4.859819 5.291054 6.875489 6.871358 5.283035 14 C 3.757146 2.803530 4.704532 5.370463 4.619362 15 H 4.456984 2.843006 4.965730 5.907294 5.350556 16 H 4.424470 2.898683 4.987714 5.891204 5.307631 17 C 2.551465 4.619525 5.370390 4.704210 2.803088 18 H 2.899203 5.323656 5.903173 4.987634 2.886667 19 H 2.879449 5.337392 5.897220 4.966056 2.853972 11 12 13 14 15 11 S 0.000000 12 O 1.446467 0.000000 13 O 1.446542 2.489131 0.000000 14 C 1.780529 2.640289 2.640892 0.000000 15 H 2.431015 2.713712 3.400997 1.109798 0.000000 16 H 2.426822 3.434428 2.701334 1.109738 1.750308 17 C 1.779464 2.638901 2.641800 2.698963 3.506994 18 H 2.428217 3.430568 2.707115 3.464637 4.404726 19 H 2.427671 2.707174 3.404064 3.501480 4.093181 16 17 18 19 16 H 0.000000 17 C 3.457248 0.000000 18 H 3.981941 1.109323 0.000000 19 H 4.395299 1.110437 1.749045 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698779 0.709799 -0.017737 2 6 0 -0.699056 -0.710075 -0.018657 3 6 0 -1.903586 -1.409049 -0.000864 4 6 0 -3.112667 -0.697462 0.013095 5 6 0 -3.112542 0.697810 0.008659 6 6 0 -1.903280 1.409060 -0.006062 7 1 0 -1.910182 -2.497442 0.002161 8 1 0 -4.055608 -1.242889 0.027958 9 1 0 -4.055416 1.243495 0.016609 10 1 0 -1.909706 2.497475 -0.008123 11 16 0 1.807228 0.000272 0.008472 12 8 0 2.495837 -0.006431 1.280494 13 8 0 2.591881 0.005598 -1.206754 14 6 0 0.647191 -1.349552 -0.042253 15 1 0 0.781414 -2.055247 0.803696 16 1 0 0.780267 -1.981049 -0.945038 17 6 0 0.647403 1.349367 -0.026755 18 1 0 0.785769 2.000767 -0.913959 19 1 0 0.777961 2.037815 0.834676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280148 0.6756943 0.5998316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9327665474 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000489 -0.000685 -0.000029 Ang= -0.10 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) = -0.101607225941 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240689 0.000041139 0.000108883 2 6 -0.000294397 -0.000164852 0.000168605 3 6 -0.000129889 0.000336514 0.000070404 4 6 0.000255611 -0.000235849 -0.000055934 5 6 -0.000252178 -0.000244040 0.000041624 6 6 0.000124914 0.000318909 -0.000012136 7 1 -0.000006821 -0.000072878 0.000033576 8 1 -0.000061613 0.000021949 0.000045977 9 1 0.000063276 0.000024473 -0.000051462 10 1 0.000017508 -0.000072731 -0.000037910 11 16 0.000509720 -0.000110061 -0.000472116 12 8 -0.000033888 0.000081872 0.000060889 13 8 -0.000085958 0.000436447 0.000228277 14 6 -0.000406004 -0.000139854 -0.000144923 15 1 -0.000242196 -0.000056350 -0.000004232 16 1 0.000260282 -0.000038565 0.000067253 17 6 -0.000032288 -0.000230439 -0.000390509 18 1 -0.000063921 0.000043484 0.000265752 19 1 0.000137153 0.000060832 0.000077982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509720 RMS 0.000194288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497425 RMS 0.000101628 Search for a local minimum. Step number 13 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 5 6 7 8 9 10 11 12 13 DE= -1.95D-05 DEPred=-5.14D-06 R= 3.80D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 2.4000D+00 2.5932D-01 Trust test= 3.80D+00 RLast= 8.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00153 0.01601 0.01768 0.01837 0.02089 Eigenvalues --- 0.02125 0.02142 0.02194 0.02241 0.02280 Eigenvalues --- 0.03790 0.06726 0.07222 0.07474 0.07923 Eigenvalues --- 0.08432 0.09207 0.09871 0.10758 0.11646 Eigenvalues --- 0.14822 0.15487 0.15996 0.16000 0.16005 Eigenvalues --- 0.18644 0.22000 0.22685 0.23667 0.23910 Eigenvalues --- 0.24688 0.32589 0.33655 0.33712 0.33808 Eigenvalues --- 0.33825 0.33939 0.35322 0.37192 0.37263 Eigenvalues --- 0.37985 0.39649 0.41041 0.41907 0.42571 Eigenvalues --- 0.46266 0.47189 0.47714 0.50447 0.52211 Eigenvalues --- 0.61825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66204435D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.85086 -3.10387 0.36533 1.17790 -0.29023 Iteration 1 RMS(Cart)= 0.01367534 RMS(Int)= 0.00009654 Iteration 2 RMS(Cart)= 0.00011934 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68317 -0.00027 0.00068 -0.00040 0.00028 2.68346 R2 2.63203 0.00001 -0.00050 0.00005 -0.00046 2.63158 R3 2.81647 0.00001 -0.00012 -0.00023 -0.00034 2.81613 R4 2.63193 0.00004 -0.00058 0.00005 -0.00054 2.63139 R5 2.81681 -0.00003 0.00047 -0.00053 -0.00006 2.81676 R6 2.65130 -0.00025 0.00055 -0.00032 0.00024 2.65153 R7 2.05681 -0.00001 -0.00001 -0.00002 -0.00003 2.05678 R8 2.63670 0.00006 -0.00099 0.00060 -0.00038 2.63632 R9 2.05872 -0.00001 -0.00003 0.00003 0.00000 2.05872 R10 2.65128 -0.00025 0.00048 -0.00025 0.00023 2.65151 R11 2.05872 -0.00001 -0.00004 0.00005 0.00001 2.05873 R12 2.05685 -0.00002 -0.00004 0.00001 -0.00003 2.05682 R13 2.73343 -0.00009 -0.00014 0.00049 0.00035 2.73378 R14 2.73357 -0.00007 -0.00076 0.00061 -0.00015 2.73342 R15 3.36471 -0.00050 -0.00290 -0.00026 -0.00317 3.36154 R16 3.36270 -0.00010 0.00044 0.00007 0.00049 3.36319 R17 2.09721 -0.00015 0.00003 -0.00002 0.00001 2.09722 R18 2.09710 0.00021 0.00055 0.00006 0.00061 2.09771 R19 2.09632 0.00024 -0.00012 -0.00012 -0.00024 2.09608 R20 2.09842 -0.00015 0.00039 -0.00014 0.00024 2.09867 A1 2.09657 0.00003 -0.00021 0.00010 -0.00010 2.09647 A2 2.01451 -0.00006 -0.00026 0.00008 -0.00022 2.01429 A3 2.17210 0.00003 0.00047 -0.00018 0.00032 2.17243 A4 2.09673 -0.00002 -0.00004 0.00014 0.00010 2.09684 A5 2.01401 0.00005 -0.00032 0.00018 -0.00019 2.01381 A6 2.17244 -0.00003 0.00036 -0.00032 0.00009 2.17253 A7 2.08392 0.00001 0.00008 -0.00009 -0.00001 2.08390 A8 2.10265 -0.00008 0.00039 -0.00022 0.00017 2.10282 A9 2.09662 0.00007 -0.00047 0.00031 -0.00016 2.09646 A10 2.10259 -0.00001 0.00000 -0.00003 -0.00003 2.10256 A11 2.08531 0.00007 -0.00040 0.00016 -0.00024 2.08507 A12 2.09529 -0.00006 0.00040 -0.00012 0.00027 2.09556 A13 2.10256 -0.00001 0.00001 -0.00002 0.00000 2.10256 A14 2.09531 -0.00006 0.00037 -0.00014 0.00023 2.09554 A15 2.08531 0.00007 -0.00038 0.00015 -0.00023 2.08509 A16 2.08398 -0.00001 0.00016 -0.00010 0.00005 2.08403 A17 2.10265 -0.00007 0.00019 -0.00018 0.00002 2.10267 A18 2.09656 0.00008 -0.00035 0.00027 -0.00008 2.09648 A19 2.07209 0.00022 0.00157 -0.00011 0.00144 2.07353 A20 1.90890 0.00005 0.00017 0.00019 0.00039 1.90929 A21 1.90838 -0.00003 -0.00257 0.00038 -0.00216 1.90622 A22 1.90950 -0.00013 -0.00033 -0.00025 -0.00055 1.90894 A23 1.91148 -0.00019 0.00038 -0.00021 0.00020 1.91168 A24 1.72090 0.00006 0.00058 0.00003 0.00051 1.72141 A25 1.83666 0.00001 0.00096 0.00005 0.00093 1.83759 A26 1.94976 0.00010 0.00110 -0.00060 0.00053 1.95029 A27 1.94476 -0.00005 -0.00085 -0.00004 -0.00087 1.94389 A28 1.96227 -0.00011 -0.00170 0.00071 -0.00096 1.96130 A29 1.95676 0.00006 0.00122 -0.00002 0.00123 1.95798 A30 1.81703 0.00000 -0.00076 -0.00011 -0.00088 1.81615 A31 1.83719 -0.00005 0.00025 -0.00012 0.00004 1.83723 A32 1.94925 -0.00010 0.00304 -0.00080 0.00225 1.95150 A33 1.94717 0.00005 -0.00222 0.00021 -0.00198 1.94518 A34 1.96029 0.00005 0.00098 -0.00010 0.00091 1.96120 A35 1.95848 0.00000 -0.00187 0.00038 -0.00148 1.95700 A36 1.81492 0.00005 -0.00018 0.00043 0.00024 1.81517 D1 -0.00583 0.00003 0.00072 0.00012 0.00084 -0.00500 D2 3.13369 0.00005 -0.00094 0.00050 -0.00045 3.13325 D3 3.13345 0.00003 -0.00094 0.00095 0.00001 3.13346 D4 -0.01021 0.00004 -0.00261 0.00134 -0.00128 -0.01149 D5 0.00320 -0.00002 -0.00007 -0.00028 -0.00035 0.00286 D6 -3.13858 -0.00003 -0.00065 0.00049 -0.00016 -3.13874 D7 -3.13586 -0.00001 0.00176 -0.00120 0.00056 -3.13530 D8 0.00554 -0.00003 0.00117 -0.00043 0.00075 0.00629 D9 -0.02577 -0.00001 0.01556 0.00144 0.01699 -0.00877 D10 2.10609 -0.00004 0.01865 0.00078 0.01942 2.12550 D11 -2.15423 -0.00001 0.01894 0.00094 0.01989 -2.13434 D12 3.11340 -0.00002 0.01381 0.00232 0.01612 3.12953 D13 -1.03793 -0.00005 0.01691 0.00166 0.01855 -1.01938 D14 0.98494 -0.00002 0.01719 0.00182 0.01902 1.00396 D15 0.00394 -0.00002 -0.00094 0.00008 -0.00086 0.00308 D16 -3.13772 -0.00003 -0.00080 -0.00029 -0.00109 -3.13881 D17 -3.13538 -0.00003 0.00088 -0.00034 0.00055 -3.13484 D18 0.00614 -0.00004 0.00102 -0.00071 0.00031 0.00645 D19 0.04065 -0.00004 -0.01170 -0.00339 -0.01509 0.02555 D20 2.17486 -0.00012 -0.01252 -0.00283 -0.01536 2.15950 D21 -2.08402 -0.00008 -0.01331 -0.00337 -0.01668 -2.10070 D22 -3.10312 -0.00002 -0.01345 -0.00298 -0.01644 -3.11955 D23 -0.96890 -0.00010 -0.01427 -0.00243 -0.01671 -0.98561 D24 1.05540 -0.00007 -0.01506 -0.00297 -0.01802 1.03738 D25 0.00048 -0.00001 0.00053 -0.00011 0.00042 0.00090 D26 -3.14060 -0.00001 0.00101 -0.00110 -0.00009 -3.14069 D27 -3.14104 0.00000 0.00039 0.00026 0.00065 -3.14039 D28 0.00106 -0.00001 0.00087 -0.00073 0.00014 0.00120 D29 -0.00311 0.00002 0.00012 -0.00005 0.00007 -0.00304 D30 3.13845 0.00003 0.00012 -0.00008 0.00004 3.13849 D31 3.13797 0.00003 -0.00037 0.00094 0.00058 3.13855 D32 -0.00365 0.00004 -0.00036 0.00092 0.00055 -0.00310 D33 0.00122 -0.00001 -0.00035 0.00025 -0.00010 0.00113 D34 -3.14018 0.00001 0.00023 -0.00052 -0.00028 -3.14046 D35 -3.14033 -0.00002 -0.00035 0.00028 -0.00008 -3.14041 D36 0.00145 0.00000 0.00023 -0.00049 -0.00026 0.00119 D37 1.94282 0.00003 0.01570 0.00417 0.01986 1.96268 D38 -0.18329 -0.00002 0.01470 0.00446 0.01916 -0.16413 D39 -2.22351 0.00001 0.01597 0.00414 0.02009 -2.20341 D40 -2.04348 0.00025 0.01764 0.00398 0.02163 -2.02185 D41 2.11359 0.00020 0.01664 0.00427 0.02093 2.13451 D42 0.07337 0.00023 0.01791 0.00395 0.02186 0.09523 D43 -0.04852 0.00003 0.01822 0.00367 0.02190 -0.02662 D44 -2.17463 -0.00003 0.01722 0.00397 0.02120 -2.15343 D45 2.06834 0.00000 0.01849 0.00365 0.02214 2.09047 D46 -1.94826 -0.00007 -0.01914 -0.00337 -0.02250 -1.97075 D47 2.21024 0.00005 -0.02357 -0.00225 -0.02581 2.18443 D48 0.17286 -0.00004 -0.02276 -0.00297 -0.02573 0.14712 D49 2.03690 -0.00019 -0.01949 -0.00335 -0.02285 2.01405 D50 -0.08779 -0.00006 -0.02392 -0.00223 -0.02616 -0.11395 D51 -2.12517 -0.00015 -0.02311 -0.00296 -0.02609 -2.15126 D52 0.04349 -0.00001 -0.01952 -0.00302 -0.02254 0.02095 D53 -2.08120 0.00012 -0.02395 -0.00190 -0.02585 -2.10705 D54 2.16461 0.00002 -0.02314 -0.00263 -0.02578 2.13883 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.054040 0.001800 NO RMS Displacement 0.013674 0.001200 NO Predicted change in Energy=-5.014918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.217090 0.086186 -1.549081 2 6 0 -3.797163 0.079877 -1.533586 3 6 0 -3.093156 1.280201 -1.482820 4 6 0 -3.799570 2.491899 -1.443491 5 6 0 -5.194597 2.498075 -1.453910 6 6 0 -5.911016 1.292831 -1.507543 7 1 0 -2.004799 1.281970 -1.473316 8 1 0 -3.249866 3.431667 -1.404611 9 1 0 -5.736483 3.442578 -1.420262 10 1 0 -6.999339 1.304302 -1.516472 11 16 0 -4.516638 -2.419889 -1.666516 12 8 0 -4.500967 -3.072891 -2.957310 13 8 0 -4.537868 -3.236301 -0.472669 14 6 0 -3.163754 -1.268908 -1.570344 15 1 0 -2.461460 -1.370188 -2.423681 16 1 0 -2.528749 -1.442209 -0.676495 17 6 0 -5.861823 -1.255729 -1.615218 18 1 0 -6.538804 -1.430605 -0.754152 19 1 0 -6.525603 -1.344170 -2.501180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420025 0.000000 3 C 2.437449 1.392473 0.000000 4 C 2.794274 2.413705 1.403132 0.000000 5 C 2.413870 2.794074 2.429013 1.395079 0.000000 6 C 1.392570 2.437275 2.817997 2.429006 1.403120 7 H 3.428477 2.158988 1.088400 2.164722 3.413810 8 H 3.883694 3.398626 2.158582 1.089426 2.157777 9 H 3.398784 3.883499 3.415694 2.157768 1.089431 10 H 2.159000 3.428329 3.906402 3.413829 2.164740 11 S 2.604772 2.604640 3.968718 4.968862 4.969024 12 O 3.532098 3.530196 4.806815 5.809518 5.811798 13 O 3.557938 3.559667 4.848339 5.856608 5.854673 14 C 2.460268 1.490563 2.551588 3.816283 4.281125 15 H 3.237197 2.163114 2.882503 4.203216 4.834661 16 H 3.213188 2.158756 2.894864 4.204816 4.820473 17 C 1.490231 2.460351 3.756859 4.281015 3.816051 18 H 2.163215 3.225782 4.444314 4.833697 4.210829 19 H 2.159773 3.226226 4.439153 4.823421 4.198952 6 7 8 9 10 6 C 0.000000 7 H 3.906382 0.000000 8 H 3.415689 2.485178 0.000000 9 H 2.158586 4.312367 2.486690 0.000000 10 H 1.088420 4.994776 4.312394 2.485214 0.000000 11 S 3.969112 4.477770 5.992830 5.993095 4.478383 12 O 4.811402 5.234302 6.803338 6.807376 5.241918 13 O 4.844537 5.275652 6.854871 6.851426 5.269292 14 C 3.756847 2.803492 4.704283 5.370248 4.619093 15 H 4.453135 2.854063 4.971710 5.907228 5.344930 16 H 4.428410 2.886278 4.980444 5.891001 5.313667 17 C 2.551307 4.619165 5.370135 4.704020 2.803114 18 H 2.894619 5.332210 5.906090 4.983507 2.876272 19 H 2.884234 5.328301 5.894195 4.970317 2.865045 11 12 13 14 15 11 S 0.000000 12 O 1.446654 0.000000 13 O 1.446461 2.490283 0.000000 14 C 1.778849 2.639351 2.638886 0.000000 15 H 2.428771 2.709899 3.405921 1.109801 0.000000 16 H 2.426459 3.427957 2.701272 1.110059 1.749964 17 C 1.779726 2.637275 2.642147 2.698474 3.497025 18 H 2.429043 3.421081 2.709893 3.476102 4.406327 19 H 2.426886 2.701052 3.412640 3.489148 4.064966 16 17 18 19 16 H 0.000000 17 C 3.467760 0.000000 18 H 4.010824 1.109198 0.000000 19 H 4.394762 1.110566 1.749215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698822 0.710132 -0.009701 2 6 0 -0.698842 -0.709893 -0.009234 3 6 0 -1.903019 -1.409053 0.001536 4 6 0 -3.112454 -0.697714 0.008120 5 6 0 -3.112626 0.697355 0.002862 6 6 0 -1.903358 1.408936 -0.005405 7 1 0 -1.909526 -2.497429 0.004557 8 1 0 -4.055194 -1.243613 0.017400 9 1 0 -4.055534 1.243047 0.005106 10 1 0 -1.910103 2.497331 -0.008411 11 16 0 1.807199 -0.000154 0.004046 12 8 0 2.517012 -0.004236 1.264584 13 8 0 2.569671 0.004006 -1.225128 14 6 0 0.647718 -1.348874 -0.025324 15 1 0 0.784142 -2.041979 0.830628 16 1 0 0.778491 -1.994653 -0.918687 17 6 0 0.647253 1.349561 -0.010742 18 1 0 0.786264 2.016034 -0.886419 19 1 0 0.777724 2.022855 0.862762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5279151 0.6758214 0.5999673 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9520196525 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000295 -0.001095 -0.000043 Ang= 0.13 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) = -0.101626782245 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351226 -0.000011609 0.000072504 2 6 -0.000408079 -0.000244281 0.000130709 3 6 -0.000044971 0.000474752 0.000055989 4 6 0.000346759 -0.000226112 -0.000029133 5 6 -0.000345006 -0.000230689 0.000021632 6 6 0.000049579 0.000426182 0.000009723 7 1 0.000008403 -0.000071458 0.000015039 8 1 -0.000073415 0.000031396 0.000034212 9 1 0.000073034 0.000031585 -0.000044266 10 1 0.000000352 -0.000064982 -0.000036046 11 16 -0.000193054 -0.000259106 -0.000490101 12 8 0.000083387 -0.000008179 0.000155060 13 8 -0.000100142 0.000245009 0.000125535 14 6 0.000211238 0.000131384 0.000057284 15 1 -0.000155777 0.000060885 -0.000065817 16 1 0.000181079 -0.000084452 0.000024374 17 6 -0.000034674 -0.000317913 -0.000426058 18 1 0.000021921 0.000118549 0.000279401 19 1 0.000028139 -0.000000959 0.000109959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490101 RMS 0.000194089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233084 RMS 0.000081936 Search for a local minimum. Step number 14 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 5 6 7 8 9 10 11 12 13 14 DE= -1.96D-05 DEPred=-5.01D-06 R= 3.90D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4000D+00 3.4490D-01 Trust test= 3.90D+00 RLast= 1.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00118 0.01359 0.01717 0.01822 0.02089 Eigenvalues --- 0.02125 0.02138 0.02194 0.02223 0.02243 Eigenvalues --- 0.03806 0.06581 0.07226 0.07471 0.08163 Eigenvalues --- 0.08410 0.09389 0.09901 0.10761 0.12051 Eigenvalues --- 0.14433 0.14979 0.15997 0.16000 0.16007 Eigenvalues --- 0.16943 0.22000 0.22661 0.23457 0.24027 Eigenvalues --- 0.24664 0.32998 0.33655 0.33751 0.33812 Eigenvalues --- 0.33847 0.35045 0.35350 0.37192 0.37280 Eigenvalues --- 0.37361 0.39873 0.41220 0.41921 0.43453 Eigenvalues --- 0.46252 0.47273 0.47721 0.49613 0.52388 Eigenvalues --- 0.59127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.74209703D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10936 -1.79620 0.26955 0.92950 -0.51222 Iteration 1 RMS(Cart)= 0.00909866 RMS(Int)= 0.00004262 Iteration 2 RMS(Cart)= 0.00005312 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68346 -0.00023 -0.00036 -0.00023 -0.00059 2.68287 R2 2.63158 0.00018 0.00010 0.00035 0.00045 2.63203 R3 2.81613 0.00013 0.00008 0.00024 0.00033 2.81646 R4 2.63139 0.00023 0.00014 0.00043 0.00056 2.63196 R5 2.81676 0.00004 -0.00024 0.00048 0.00023 2.81699 R6 2.65153 -0.00023 -0.00030 -0.00023 -0.00053 2.65100 R7 2.05678 0.00001 0.00005 -0.00002 0.00003 2.05681 R8 2.63632 0.00015 0.00049 -0.00009 0.00040 2.63672 R9 2.05872 -0.00001 0.00001 -0.00005 -0.00003 2.05868 R10 2.65151 -0.00023 -0.00026 -0.00029 -0.00055 2.65096 R11 2.05873 -0.00001 0.00003 -0.00006 -0.00003 2.05870 R12 2.05682 0.00000 0.00003 -0.00002 0.00001 2.05683 R13 2.73378 -0.00013 0.00001 -0.00024 -0.00024 2.73354 R14 2.73342 -0.00003 0.00011 -0.00023 -0.00012 2.73329 R15 3.36154 0.00019 -0.00153 0.00015 -0.00138 3.36016 R16 3.36319 -0.00010 -0.00009 0.00036 0.00028 3.36347 R17 2.09722 -0.00005 -0.00016 0.00012 -0.00003 2.09719 R18 2.09771 0.00014 0.00077 -0.00004 0.00073 2.09844 R19 2.09608 0.00018 0.00029 0.00009 0.00038 2.09646 R20 2.09867 -0.00010 0.00005 -0.00027 -0.00022 2.09844 A1 2.09647 0.00001 0.00008 -0.00004 0.00004 2.09651 A2 2.01429 0.00001 -0.00024 0.00008 -0.00015 2.01413 A3 2.17243 -0.00002 0.00015 -0.00004 0.00011 2.17254 A4 2.09684 -0.00003 0.00005 -0.00011 -0.00005 2.09679 A5 2.01381 0.00007 0.00011 0.00007 0.00017 2.01399 A6 2.17253 -0.00004 -0.00017 0.00004 -0.00012 2.17240 A7 2.08390 0.00001 -0.00002 0.00003 0.00001 2.08391 A8 2.10282 -0.00008 -0.00039 -0.00010 -0.00049 2.10233 A9 2.09646 0.00007 0.00041 0.00007 0.00048 2.09694 A10 2.10256 0.00000 -0.00005 0.00004 0.00000 2.10255 A11 2.08507 0.00008 0.00030 0.00026 0.00056 2.08563 A12 2.09556 -0.00008 -0.00025 -0.00030 -0.00056 2.09500 A13 2.10256 0.00001 -0.00001 0.00004 0.00002 2.10258 A14 2.09554 -0.00008 -0.00029 -0.00028 -0.00056 2.09498 A15 2.08509 0.00008 0.00030 0.00024 0.00054 2.08562 A16 2.08403 0.00000 -0.00005 0.00004 -0.00001 2.08403 A17 2.10267 -0.00007 -0.00040 -0.00010 -0.00049 2.10218 A18 2.09648 0.00007 0.00044 0.00005 0.00050 2.09698 A19 2.07353 0.00007 0.00144 -0.00032 0.00112 2.07465 A20 1.90929 0.00004 0.00091 -0.00022 0.00069 1.90998 A21 1.90622 0.00008 -0.00059 0.00038 -0.00021 1.90602 A22 1.90894 -0.00007 -0.00145 0.00039 -0.00105 1.90789 A23 1.91168 -0.00012 -0.00077 -0.00018 -0.00095 1.91073 A24 1.72141 -0.00001 0.00021 0.00002 0.00023 1.72164 A25 1.83759 -0.00007 0.00029 -0.00005 0.00023 1.83782 A26 1.95029 0.00004 0.00072 -0.00075 -0.00002 1.95027 A27 1.94389 0.00001 -0.00101 0.00088 -0.00012 1.94378 A28 1.96130 -0.00001 -0.00049 0.00013 -0.00035 1.96095 A29 1.95798 0.00003 0.00083 -0.00020 0.00063 1.95861 A30 1.81615 0.00000 -0.00036 -0.00001 -0.00037 1.81578 A31 1.83723 0.00000 -0.00010 -0.00004 -0.00013 1.83711 A32 1.95150 -0.00014 -0.00053 -0.00027 -0.00080 1.95070 A33 1.94518 0.00005 -0.00077 0.00053 -0.00025 1.94493 A34 1.96120 0.00005 0.00090 -0.00084 0.00006 1.96126 A35 1.95700 0.00000 -0.00024 0.00035 0.00011 1.95711 A36 1.81517 0.00004 0.00069 0.00027 0.00097 1.81613 D1 -0.00500 0.00003 0.00210 0.00027 0.00237 -0.00263 D2 3.13325 0.00003 0.00149 0.00102 0.00251 3.13576 D3 3.13346 0.00003 0.00230 0.00046 0.00276 3.13622 D4 -0.01149 0.00003 0.00169 0.00122 0.00291 -0.00858 D5 0.00286 -0.00001 -0.00124 0.00011 -0.00113 0.00172 D6 -3.13874 -0.00003 -0.00084 -0.00065 -0.00149 -3.14023 D7 -3.13530 -0.00002 -0.00146 -0.00010 -0.00156 -3.13686 D8 0.00629 -0.00003 -0.00105 -0.00086 -0.00192 0.00438 D9 -0.00877 -0.00003 0.00765 0.00064 0.00829 -0.00048 D10 2.12550 -0.00005 0.00839 -0.00056 0.00783 2.13333 D11 -2.13434 -0.00005 0.00843 -0.00006 0.00837 -2.12597 D12 3.12953 -0.00002 0.00785 0.00084 0.00870 3.13823 D13 -1.01938 -0.00005 0.00860 -0.00036 0.00824 -1.01114 D14 1.00396 -0.00005 0.00863 0.00015 0.00878 1.01274 D15 0.00308 -0.00002 -0.00143 -0.00021 -0.00164 0.00144 D16 -3.13881 -0.00002 -0.00181 0.00050 -0.00131 -3.14013 D17 -3.13484 -0.00002 -0.00076 -0.00104 -0.00180 -3.13664 D18 0.00645 -0.00002 -0.00114 -0.00033 -0.00147 0.00498 D19 0.02555 -0.00002 -0.01012 -0.00242 -0.01253 0.01302 D20 2.15950 -0.00006 -0.01011 -0.00272 -0.01283 2.14667 D21 -2.10070 -0.00003 -0.01074 -0.00264 -0.01338 -2.11408 D22 -3.11955 -0.00002 -0.01076 -0.00162 -0.01238 -3.13193 D23 -0.98561 -0.00006 -0.01075 -0.00192 -0.01268 -0.99829 D24 1.03738 -0.00002 -0.01138 -0.00185 -0.01322 1.02416 D25 0.00090 -0.00001 -0.00006 -0.00022 -0.00028 0.00062 D26 -3.14069 -0.00001 -0.00091 0.00068 -0.00023 -3.14092 D27 -3.14039 0.00000 0.00032 -0.00093 -0.00061 -3.14100 D28 0.00120 0.00000 -0.00054 -0.00002 -0.00056 0.00064 D29 -0.00304 0.00002 0.00091 0.00061 0.00152 -0.00152 D30 3.13849 0.00003 0.00117 0.00061 0.00178 3.14027 D31 3.13855 0.00002 0.00177 -0.00030 0.00147 3.14002 D32 -0.00310 0.00003 0.00202 -0.00030 0.00172 -0.00137 D33 0.00113 -0.00001 -0.00025 -0.00055 -0.00079 0.00033 D34 -3.14046 0.00000 -0.00066 0.00021 -0.00044 -3.14090 D35 -3.14041 -0.00002 -0.00050 -0.00055 -0.00105 -3.14146 D36 0.00119 0.00000 -0.00091 0.00021 -0.00070 0.00049 D37 1.96268 0.00010 0.01247 0.00278 0.01525 1.97793 D38 -0.16413 0.00010 0.01167 0.00366 0.01533 -0.14880 D39 -2.20341 0.00009 0.01189 0.00372 0.01561 -2.18780 D40 -2.02185 0.00017 0.01395 0.00249 0.01644 -2.00542 D41 2.13451 0.00017 0.01316 0.00336 0.01652 2.15104 D42 0.09523 0.00016 0.01338 0.00342 0.01680 0.11203 D43 -0.02662 0.00001 0.01273 0.00242 0.01515 -0.01147 D44 -2.15343 0.00001 0.01193 0.00330 0.01523 -2.13820 D45 2.09047 0.00000 0.01216 0.00335 0.01551 2.10598 D46 -1.97075 -0.00006 -0.01282 -0.00170 -0.01452 -1.98527 D47 2.18443 0.00009 -0.01263 -0.00087 -0.01349 2.17094 D48 0.14712 0.00001 -0.01395 -0.00089 -0.01484 0.13229 D49 2.01405 -0.00012 -0.01365 -0.00143 -0.01509 1.99896 D50 -0.11395 0.00003 -0.01346 -0.00060 -0.01406 -0.12801 D51 -2.15126 -0.00006 -0.01479 -0.00062 -0.01541 -2.16666 D52 0.02095 0.00001 -0.01190 -0.00182 -0.01371 0.00724 D53 -2.10705 0.00016 -0.01171 -0.00098 -0.01269 -2.11974 D54 2.13883 0.00007 -0.01303 -0.00100 -0.01403 2.12480 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.034889 0.001800 NO RMS Displacement 0.009098 0.001200 NO Predicted change in Energy=-3.053404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.217120 0.086286 -1.552086 2 6 0 -3.797511 0.079806 -1.536004 3 6 0 -3.093348 1.280132 -1.479581 4 6 0 -3.799581 2.491505 -1.437187 5 6 0 -5.194794 2.497864 -1.450512 6 6 0 -5.911110 1.293091 -1.508328 7 1 0 -2.004990 1.281251 -1.468384 8 1 0 -3.250404 3.431357 -1.393664 9 1 0 -5.736106 3.442652 -1.416107 10 1 0 -6.999425 1.304172 -1.519113 11 16 0 -4.516419 -2.420314 -1.659232 12 8 0 -4.502931 -3.089661 -2.941511 13 8 0 -4.536252 -3.220053 -0.454207 14 6 0 -3.163893 -1.268841 -1.578679 15 1 0 -2.471142 -1.370522 -2.439710 16 1 0 -2.518232 -1.440816 -0.691754 17 6 0 -5.861835 -1.255701 -1.620772 18 1 0 -6.545220 -1.428138 -0.764027 19 1 0 -6.518430 -1.345375 -2.511802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419715 0.000000 3 C 2.437403 1.392772 0.000000 4 C 2.794225 2.413724 1.402850 0.000000 5 C 2.413819 2.794050 2.428949 1.395291 0.000000 6 C 1.392808 2.437238 2.817939 2.428952 1.402828 7 H 3.428225 2.158975 1.088415 2.164774 3.413988 8 H 3.883628 3.398894 2.158661 1.089409 2.157613 9 H 3.398974 3.883460 3.415361 2.157603 1.089416 10 H 2.158922 3.428063 3.906352 3.414011 2.164786 11 S 2.604901 2.604345 3.968717 4.968816 4.969128 12 O 3.539380 3.538162 4.818637 5.822981 5.824276 13 O 3.549760 3.550365 4.835807 5.842160 5.841307 14 C 2.460248 1.490685 2.551875 3.816324 4.281244 15 H 3.232734 2.163190 2.887033 4.205361 4.833343 16 H 3.218106 2.159074 2.890500 4.202461 4.822126 17 C 1.490404 2.460121 3.756981 4.281138 3.816173 18 H 2.162953 3.227963 4.445466 4.832730 4.208135 19 H 2.159657 3.222844 4.437337 4.823752 4.201052 6 7 8 9 10 6 C 0.000000 7 H 3.906342 0.000000 8 H 3.415360 2.485880 0.000000 9 H 2.158643 4.312263 2.485829 0.000000 10 H 1.088425 4.994745 4.312286 2.485896 0.000000 11 S 3.969549 4.477195 5.992944 5.993423 4.478477 12 O 4.821359 5.245444 6.818235 6.820461 5.249902 13 O 4.834240 5.262849 6.839389 6.837875 5.260215 14 C 3.757079 2.803247 4.704634 5.370370 4.619010 15 H 4.449235 2.862284 4.975893 5.905455 5.339180 16 H 4.433132 2.876842 4.976628 5.893017 5.319828 17 C 2.551747 4.618939 5.370257 4.704489 2.803105 18 H 2.891568 5.333909 5.904824 4.980408 2.870884 19 H 2.887439 5.325319 5.894692 4.973709 2.869998 11 12 13 14 15 11 S 0.000000 12 O 1.446529 0.000000 13 O 1.446396 2.490943 0.000000 14 C 1.778118 2.639265 2.637239 0.000000 15 H 2.427832 2.708396 3.409937 1.109784 0.000000 16 H 2.426557 3.423321 2.700836 1.110445 1.750003 17 C 1.779873 2.637116 2.641349 2.698302 3.490078 18 H 2.429371 3.416584 2.709778 3.481724 4.405604 19 H 2.427019 2.699893 3.417184 3.482742 4.048009 16 17 18 19 16 H 0.000000 17 C 3.475200 0.000000 18 H 4.027656 1.109397 0.000000 19 H 4.395824 1.110448 1.749939 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698815 0.710128 -0.004430 2 6 0 -0.698574 -0.709586 -0.002892 3 6 0 -1.902953 -1.409056 0.002250 4 6 0 -3.112260 -0.698029 0.004122 5 6 0 -3.112595 0.697257 0.000132 6 6 0 -1.903666 1.408875 -0.003968 7 1 0 -1.908799 -2.497453 0.004828 8 1 0 -4.055248 -1.243523 0.008777 9 1 0 -4.055868 1.242291 0.000372 10 1 0 -1.910026 2.497279 -0.006420 11 16 0 1.807325 -0.000318 0.001517 12 8 0 2.532265 -0.000856 1.253279 13 8 0 2.553460 0.000998 -1.237573 14 6 0 0.648169 -1.348610 -0.011418 15 1 0 0.784856 -2.031062 0.852987 16 1 0 0.778524 -2.005992 -0.896825 17 6 0 0.647394 1.349678 -0.002786 18 1 0 0.784710 2.021599 -0.874811 19 1 0 0.778656 2.016881 0.875111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277721 0.6758752 0.6000347 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9601036716 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000622 -0.000796 -0.000028 Ang= 0.12 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) = -0.101636905011 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232611 -0.000055663 0.000015948 2 6 -0.000225197 -0.000155484 0.000073546 3 6 -0.000026346 0.000264349 0.000007832 4 6 0.000262999 -0.000159399 -0.000027204 5 6 -0.000257262 -0.000146611 0.000010390 6 6 0.000012320 0.000240358 -0.000019177 7 1 -0.000000095 -0.000041006 0.000012954 8 1 -0.000030471 0.000020540 0.000019350 9 1 0.000030588 0.000021153 -0.000008547 10 1 -0.000000415 -0.000035316 -0.000010563 11 16 -0.000539156 -0.000174234 -0.000213654 12 8 0.000135570 -0.000081482 0.000056360 13 8 -0.000100019 0.000017752 0.000076601 14 6 0.000511984 0.000344165 0.000222589 15 1 -0.000107273 0.000118067 -0.000083123 16 1 0.000049056 -0.000086566 -0.000092954 17 6 0.000009700 -0.000138978 -0.000330883 18 1 0.000062315 0.000080878 0.000167324 19 1 -0.000020910 -0.000032522 0.000123209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539156 RMS 0.000163957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501613 RMS 0.000071176 Search for a local minimum. Step number 15 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 6 7 8 9 10 11 12 13 14 15 DE= -1.01D-05 DEPred=-3.05D-06 R= 3.32D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 2.4000D+00 2.2339D-01 Trust test= 3.32D+00 RLast= 7.45D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00935 0.01714 0.01803 0.02090 Eigenvalues --- 0.02126 0.02131 0.02193 0.02204 0.02241 Eigenvalues --- 0.03730 0.05965 0.07280 0.07474 0.08282 Eigenvalues --- 0.08478 0.09389 0.09946 0.10647 0.12304 Eigenvalues --- 0.13065 0.14972 0.15851 0.15999 0.16000 Eigenvalues --- 0.16008 0.21999 0.22654 0.23322 0.23946 Eigenvalues --- 0.24660 0.32961 0.33656 0.33750 0.33814 Eigenvalues --- 0.33840 0.35284 0.35465 0.36230 0.37280 Eigenvalues --- 0.37362 0.40329 0.40789 0.41917 0.43783 Eigenvalues --- 0.46078 0.46585 0.47698 0.48843 0.53124 Eigenvalues --- 0.61445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.26041204D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32215 -1.72480 -0.04321 0.97074 -0.52488 Iteration 1 RMS(Cart)= 0.00564364 RMS(Int)= 0.00002024 Iteration 2 RMS(Cart)= 0.00001991 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68287 -0.00012 -0.00110 0.00002 -0.00108 2.68179 R2 2.63203 0.00010 0.00075 -0.00002 0.00074 2.63276 R3 2.81646 0.00005 0.00059 -0.00028 0.00031 2.81677 R4 2.63196 0.00010 0.00096 -0.00015 0.00081 2.63277 R5 2.81699 -0.00005 0.00023 -0.00029 -0.00008 2.81691 R6 2.65100 -0.00016 -0.00097 -0.00006 -0.00103 2.64997 R7 2.05681 0.00000 0.00003 -0.00003 0.00001 2.05682 R8 2.63672 0.00015 0.00069 0.00034 0.00102 2.63774 R9 2.05868 0.00000 -0.00008 0.00008 0.00000 2.05868 R10 2.65096 -0.00015 -0.00098 0.00000 -0.00098 2.64998 R11 2.05870 0.00000 -0.00008 0.00008 0.00000 2.05870 R12 2.05683 0.00000 0.00001 0.00000 0.00001 2.05684 R13 2.73354 -0.00001 -0.00037 0.00013 -0.00024 2.73330 R14 2.73329 0.00006 0.00009 0.00003 0.00012 2.73341 R15 3.36016 0.00050 0.00043 0.00016 0.00059 3.36074 R16 3.36347 -0.00012 0.00005 -0.00002 0.00004 3.36352 R17 2.09719 -0.00001 0.00005 -0.00007 -0.00002 2.09717 R18 2.09844 -0.00003 0.00052 -0.00037 0.00015 2.09859 R19 2.09646 0.00008 0.00047 0.00014 0.00061 2.09706 R20 2.09844 -0.00008 -0.00027 -0.00035 -0.00062 2.09783 A1 2.09651 0.00000 0.00013 0.00004 0.00016 2.09667 A2 2.01413 0.00007 0.00000 0.00016 0.00018 2.01432 A3 2.17254 -0.00007 -0.00012 -0.00020 -0.00034 2.17220 A4 2.09679 0.00000 -0.00011 0.00011 -0.00001 2.09678 A5 2.01399 0.00005 0.00041 0.00001 0.00045 2.01444 A6 2.17240 -0.00005 -0.00030 -0.00012 -0.00044 2.17197 A7 2.08391 0.00000 0.00001 -0.00006 -0.00005 2.08386 A8 2.10233 -0.00004 -0.00072 -0.00004 -0.00077 2.10157 A9 2.09694 0.00004 0.00071 0.00010 0.00081 2.09775 A10 2.10255 0.00000 0.00001 0.00001 0.00001 2.10256 A11 2.08563 0.00004 0.00087 -0.00010 0.00078 2.08641 A12 2.09500 -0.00004 -0.00088 0.00009 -0.00079 2.09421 A13 2.10258 0.00000 0.00003 -0.00002 0.00000 2.10259 A14 2.09498 -0.00004 -0.00086 0.00008 -0.00078 2.09420 A15 2.08562 0.00004 0.00082 -0.00005 0.00077 2.08640 A16 2.08403 0.00000 -0.00005 -0.00008 -0.00012 2.08390 A17 2.10218 -0.00004 -0.00061 -0.00005 -0.00066 2.10152 A18 2.09698 0.00004 0.00066 0.00013 0.00079 2.09777 A19 2.07465 -0.00002 0.00018 0.00001 0.00020 2.07485 A20 1.90998 0.00000 0.00073 -0.00056 0.00016 1.91014 A21 1.90602 0.00010 0.00132 0.00012 0.00142 1.90744 A22 1.90789 0.00002 -0.00103 0.00055 -0.00051 1.90738 A23 1.91073 -0.00004 -0.00117 -0.00017 -0.00135 1.90937 A24 1.72164 -0.00005 -0.00006 0.00004 0.00005 1.72169 A25 1.83782 -0.00009 -0.00032 -0.00008 -0.00035 1.83746 A26 1.95027 -0.00001 -0.00066 -0.00055 -0.00123 1.94904 A27 1.94378 0.00006 0.00043 0.00071 0.00114 1.94491 A28 1.96095 0.00004 0.00058 -0.00047 0.00009 1.96104 A29 1.95861 0.00001 -0.00011 0.00029 0.00016 1.95877 A30 1.81578 0.00000 0.00009 0.00011 0.00021 1.81599 A31 1.83711 0.00002 -0.00017 -0.00012 -0.00024 1.83687 A32 1.95070 -0.00008 -0.00244 0.00008 -0.00238 1.94832 A33 1.94493 0.00003 0.00075 0.00037 0.00110 1.94604 A34 1.96126 0.00000 -0.00020 -0.00069 -0.00092 1.96034 A35 1.95711 0.00001 0.00100 0.00035 0.00135 1.95846 A36 1.81613 0.00002 0.00103 0.00003 0.00106 1.81720 D1 -0.00263 0.00001 0.00203 0.00004 0.00207 -0.00056 D2 3.13576 0.00001 0.00293 0.00068 0.00361 3.13937 D3 3.13622 0.00001 0.00318 0.00036 0.00355 3.13977 D4 -0.00858 0.00001 0.00408 0.00100 0.00509 -0.00349 D5 0.00172 0.00000 -0.00089 -0.00058 -0.00147 0.00026 D6 -3.14023 0.00000 -0.00144 0.00043 -0.00101 -3.14124 D7 -3.13686 -0.00001 -0.00215 -0.00093 -0.00308 -3.13994 D8 0.00438 -0.00001 -0.00271 0.00008 -0.00263 0.00175 D9 -0.00048 -0.00001 0.00187 -0.00008 0.00180 0.00132 D10 2.13333 -0.00004 0.00011 -0.00097 -0.00084 2.13250 D11 -2.12597 -0.00005 0.00033 -0.00065 -0.00031 -2.12628 D12 3.13823 0.00000 0.00308 0.00025 0.00335 3.14158 D13 -1.01114 -0.00003 0.00133 -0.00063 0.00071 -1.01043 D14 1.01274 -0.00004 0.00155 -0.00031 0.00124 1.01398 D15 0.00144 0.00000 -0.00128 0.00028 -0.00100 0.00043 D16 -3.14013 -0.00001 -0.00071 -0.00054 -0.00125 -3.14137 D17 -3.13664 0.00000 -0.00227 -0.00042 -0.00270 -3.13934 D18 0.00498 -0.00001 -0.00170 -0.00123 -0.00294 0.00204 D19 0.01302 -0.00001 -0.00787 -0.00137 -0.00924 0.00378 D20 2.14667 -0.00003 -0.00775 -0.00232 -0.01006 2.13660 D21 -2.11408 0.00000 -0.00777 -0.00208 -0.00986 -2.12393 D22 -3.13193 -0.00001 -0.00692 -0.00071 -0.00762 -3.13956 D23 -0.99829 -0.00003 -0.00680 -0.00165 -0.00844 -1.00673 D24 1.02416 0.00000 -0.00683 -0.00141 -0.00824 1.01592 D25 0.00062 0.00000 -0.00058 -0.00006 -0.00064 -0.00002 D26 -3.14092 -0.00001 -0.00032 -0.00078 -0.00110 3.14116 D27 -3.14100 0.00001 -0.00115 0.00075 -0.00040 -3.14140 D28 0.00064 0.00000 -0.00089 0.00004 -0.00086 -0.00022 D29 -0.00152 0.00000 0.00172 -0.00048 0.00125 -0.00028 D30 3.14027 0.00000 0.00207 -0.00073 0.00134 -3.14157 D31 3.14002 0.00001 0.00147 0.00024 0.00171 -3.14146 D32 -0.00137 0.00001 0.00182 -0.00001 0.00180 0.00043 D33 0.00033 0.00000 -0.00097 0.00079 -0.00018 0.00015 D34 -3.14090 0.00000 -0.00042 -0.00021 -0.00063 -3.14153 D35 -3.14146 0.00000 -0.00132 0.00104 -0.00027 3.14145 D36 0.00049 0.00000 -0.00077 0.00004 -0.00073 -0.00023 D37 1.97793 0.00009 0.00944 0.00111 0.01055 1.98849 D38 -0.14880 0.00014 0.01013 0.00211 0.01224 -0.13656 D39 -2.18780 0.00011 0.00970 0.00209 0.01181 -2.17600 D40 -2.00542 0.00007 0.00943 0.00112 0.01055 -1.99487 D41 2.15104 0.00012 0.01012 0.00212 0.01223 2.16327 D42 0.11203 0.00009 0.00969 0.00211 0.01180 0.12383 D43 -0.01147 0.00000 0.00777 0.00114 0.00891 -0.00257 D44 -2.13820 0.00005 0.00846 0.00214 0.01059 -2.12762 D45 2.10598 0.00002 0.00804 0.00212 0.01016 2.11614 D46 -1.98527 0.00000 -0.00695 -0.00009 -0.00705 -1.99232 D47 2.17094 0.00008 -0.00373 0.00029 -0.00345 2.16748 D48 0.13229 0.00005 -0.00557 0.00048 -0.00509 0.12720 D49 1.99896 -0.00002 -0.00731 -0.00007 -0.00737 1.99159 D50 -0.12801 0.00006 -0.00409 0.00031 -0.00378 -0.13179 D51 -2.16666 0.00003 -0.00593 0.00050 -0.00542 -2.17208 D52 0.00724 0.00000 -0.00575 -0.00065 -0.00639 0.00085 D53 -2.11974 0.00009 -0.00253 -0.00026 -0.00280 -2.12254 D54 2.12480 0.00005 -0.00437 -0.00007 -0.00444 2.12036 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.021266 0.001800 NO RMS Displacement 0.005644 0.001200 NO Predicted change in Energy=-1.382977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216856 0.086307 -1.554799 2 6 0 -3.797845 0.079653 -1.536761 3 6 0 -3.093448 1.280132 -1.476076 4 6 0 -3.799410 2.490994 -1.432625 5 6 0 -5.195121 2.497548 -1.449869 6 6 0 -5.911159 1.293389 -1.511221 7 1 0 -2.005117 1.280245 -1.462224 8 1 0 -3.251007 3.431084 -1.384732 9 1 0 -5.735676 3.442784 -1.415835 10 1 0 -6.999460 1.303745 -1.524495 11 16 0 -4.516617 -2.420585 -1.655809 12 8 0 -4.503565 -3.099842 -2.932725 13 8 0 -4.535835 -3.210699 -0.444366 14 6 0 -3.163674 -1.268528 -1.584269 15 1 0 -2.477783 -1.368484 -2.450964 16 1 0 -2.510934 -1.441282 -0.702594 17 6 0 -5.861971 -1.255683 -1.623263 18 1 0 -6.545550 -1.425185 -0.765670 19 1 0 -6.517715 -1.346897 -2.514359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419142 0.000000 3 C 2.437269 1.393200 0.000000 4 C 2.794029 2.413589 1.402304 0.000000 5 C 2.413621 2.793948 2.428954 1.395832 0.000000 6 C 1.393199 2.437192 2.817961 2.428975 1.402311 7 H 3.427730 2.158901 1.088420 2.164781 3.414397 8 H 3.883429 3.399152 2.158649 1.089408 2.157617 9 H 3.399180 3.883357 3.414976 2.157617 1.089417 10 H 2.158877 3.427665 3.906383 3.414428 2.164804 11 S 2.604812 2.604226 3.969007 4.968682 4.968985 12 O 3.543870 3.543437 4.826431 5.831259 5.831629 13 O 3.545011 3.544626 4.828299 5.833376 5.833505 14 C 2.460082 1.490645 2.551922 3.815909 4.281141 15 H 3.228320 2.162274 2.888705 4.204674 4.830354 16 H 3.222079 2.159911 2.888545 4.201893 4.824693 17 C 1.490570 2.459924 3.757226 4.281132 3.815954 18 H 2.161656 3.226298 4.443019 4.829344 4.204714 19 H 2.160338 3.223110 4.439022 4.825840 4.202636 6 7 8 9 10 6 C 0.000000 7 H 3.906372 0.000000 8 H 3.414990 2.486837 0.000000 9 H 2.158655 4.312285 2.484891 0.000000 10 H 1.088431 4.994787 4.312309 2.486855 0.000000 11 S 3.969793 4.476746 5.993103 5.993562 4.477988 12 O 4.827264 5.252598 6.827751 6.828251 5.253968 13 O 4.828717 5.254441 6.829960 6.830242 5.255124 14 C 3.757317 2.802391 4.704657 5.370291 4.618811 15 H 4.444857 2.866494 4.977005 5.902005 5.333358 16 H 4.437774 2.870470 4.975236 5.895911 5.325181 17 C 2.552007 4.618679 5.370272 4.704739 2.802553 18 H 2.889453 5.331048 5.900898 4.977523 2.868607 19 H 2.888824 5.326576 5.897164 4.975880 2.870158 11 12 13 14 15 11 S 0.000000 12 O 1.446401 0.000000 13 O 1.446460 2.491037 0.000000 14 C 1.778429 2.639575 2.637088 0.000000 15 H 2.428175 2.708041 3.414055 1.109773 0.000000 16 H 2.427018 3.419778 2.701433 1.110524 1.750199 17 C 1.779897 2.638348 2.640175 2.698610 3.485763 18 H 2.428937 3.416183 2.707444 3.483064 4.403425 19 H 2.427819 2.702712 3.418549 3.481495 4.040487 16 17 18 19 16 H 0.000000 17 C 3.480162 0.000000 18 H 4.035141 1.109719 0.000000 19 H 4.398374 1.110122 1.750661 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698776 0.709848 -0.001082 2 6 0 -0.698437 -0.709293 0.000294 3 6 0 -1.903153 -1.409054 0.001725 4 6 0 -3.112001 -0.698321 0.001259 5 6 0 -3.112366 0.697510 -0.000591 6 6 0 -1.903899 1.408905 -0.001677 7 1 0 -1.908105 -2.497462 0.002990 8 1 0 -4.055413 -1.243100 0.001965 9 1 0 -4.056076 1.241790 -0.000923 10 1 0 -1.909431 2.497321 -0.003064 11 16 0 1.807392 -0.000198 0.000361 12 8 0 2.541631 0.001180 1.246542 13 8 0 2.543994 -0.001116 -1.244493 14 6 0 0.648055 -1.348805 -0.002164 15 1 0 0.783041 -2.023209 0.868787 16 1 0 0.779655 -2.014323 -0.881386 17 6 0 0.647423 1.349804 -0.000082 18 1 0 0.782025 2.020810 -0.873644 19 1 0 0.779960 2.017269 0.877013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276127 0.6758990 0.6000501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9616824388 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000482 -0.000475 -0.000003 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101643009795 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001606 -0.000054047 -0.000033072 2 6 0.000021810 -0.000023357 -0.000010321 3 6 0.000019189 -0.000004979 0.000009428 4 6 -0.000034510 0.000018978 0.000014792 5 6 0.000028042 0.000018264 -0.000014855 6 6 -0.000026096 -0.000001039 0.000007148 7 1 0.000003690 0.000007036 -0.000000920 8 1 0.000006288 0.000002952 -0.000016352 9 1 -0.000005008 -0.000001061 0.000010641 10 1 -0.000000767 0.000007191 -0.000007382 11 16 -0.000442283 -0.000109521 0.000046755 12 8 0.000090699 -0.000039430 -0.000028822 13 8 -0.000076745 -0.000052051 0.000003157 14 6 0.000429759 0.000282284 0.000261867 15 1 -0.000068304 0.000052971 -0.000073211 16 1 -0.000035920 -0.000053683 -0.000145209 17 6 0.000093651 -0.000003224 -0.000132885 18 1 0.000026829 -0.000004829 0.000030030 19 1 -0.000028717 -0.000042454 0.000079211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442283 RMS 0.000106552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400753 RMS 0.000048693 Search for a local minimum. Step number 16 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 6 7 8 9 10 11 12 13 14 15 16 DE= -6.10D-06 DEPred=-1.38D-06 R= 4.41D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 2.4000D+00 1.3365D-01 Trust test= 4.41D+00 RLast= 4.45D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00669 0.01716 0.01782 0.02090 Eigenvalues --- 0.02126 0.02135 0.02200 0.02204 0.02242 Eigenvalues --- 0.03477 0.05506 0.07304 0.07606 0.08154 Eigenvalues --- 0.08430 0.09179 0.10039 0.10616 0.11812 Eigenvalues --- 0.13372 0.14979 0.15420 0.16000 0.16000 Eigenvalues --- 0.16009 0.21998 0.22642 0.23095 0.23814 Eigenvalues --- 0.24680 0.30083 0.33654 0.33752 0.33801 Eigenvalues --- 0.33832 0.34975 0.35487 0.36606 0.37328 Eigenvalues --- 0.37450 0.40112 0.40494 0.41590 0.41990 Eigenvalues --- 0.46366 0.46980 0.47716 0.49756 0.53204 Eigenvalues --- 0.60854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.24247260D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69576 -0.84574 -0.14212 0.58912 -0.29702 Iteration 1 RMS(Cart)= 0.00171847 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68179 0.00004 -0.00043 0.00008 -0.00035 2.68144 R2 2.63276 0.00003 0.00041 -0.00006 0.00035 2.63312 R3 2.81677 0.00001 0.00012 -0.00005 0.00007 2.81684 R4 2.63277 0.00003 0.00042 -0.00004 0.00038 2.63315 R5 2.81691 -0.00002 0.00000 -0.00005 -0.00004 2.81687 R6 2.64997 0.00002 -0.00040 0.00009 -0.00032 2.64965 R7 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R8 2.63774 -0.00002 0.00051 -0.00023 0.00028 2.63803 R9 2.05868 0.00000 0.00002 -0.00001 0.00001 2.05869 R10 2.64998 0.00002 -0.00037 0.00004 -0.00033 2.64965 R11 2.05870 0.00000 0.00002 -0.00002 -0.00001 2.05869 R12 2.05684 0.00000 0.00001 -0.00002 0.00000 2.05683 R13 2.73330 0.00004 -0.00012 0.00010 -0.00003 2.73327 R14 2.73341 0.00003 0.00003 0.00002 0.00005 2.73347 R15 3.36074 0.00040 0.00094 0.00027 0.00121 3.36196 R16 3.36352 -0.00012 0.00008 -0.00027 -0.00020 3.36332 R17 2.09717 0.00001 0.00009 -0.00001 0.00008 2.09725 R18 2.09859 -0.00013 -0.00024 -0.00027 -0.00051 2.09808 R19 2.09706 0.00001 0.00018 0.00012 0.00029 2.09736 R20 2.09783 -0.00004 -0.00031 -0.00008 -0.00039 2.09744 A1 2.09667 -0.00002 0.00007 -0.00004 0.00004 2.09671 A2 2.01432 0.00006 0.00021 0.00004 0.00024 2.01456 A3 2.17220 -0.00004 -0.00029 0.00000 -0.00028 2.17192 A4 2.09678 0.00000 0.00000 -0.00004 -0.00004 2.09674 A5 2.01444 -0.00001 0.00022 -0.00006 0.00016 2.01460 A6 2.17197 0.00001 -0.00022 0.00010 -0.00012 2.17185 A7 2.08386 0.00000 -0.00003 0.00003 0.00000 2.08386 A8 2.10157 0.00001 -0.00028 0.00005 -0.00023 2.10134 A9 2.09775 -0.00001 0.00031 -0.00008 0.00023 2.09798 A10 2.10256 0.00000 0.00002 0.00000 0.00002 2.10258 A11 2.08641 -0.00001 0.00030 -0.00004 0.00025 2.08666 A12 2.09421 0.00000 -0.00032 0.00005 -0.00027 2.09394 A13 2.10259 0.00001 0.00000 0.00000 0.00000 2.10259 A14 2.09420 0.00000 -0.00030 0.00004 -0.00025 2.09395 A15 2.08640 -0.00001 0.00030 -0.00005 0.00025 2.08665 A16 2.08390 0.00001 -0.00006 0.00005 -0.00002 2.08389 A17 2.10152 0.00000 -0.00021 0.00003 -0.00019 2.10133 A18 2.09777 -0.00001 0.00028 -0.00007 0.00021 2.09797 A19 2.07485 -0.00003 -0.00053 0.00023 -0.00030 2.07455 A20 1.91014 -0.00004 -0.00027 -0.00034 -0.00062 1.90952 A21 1.90744 0.00005 0.00105 -0.00003 0.00103 1.90847 A22 1.90738 0.00006 0.00029 0.00027 0.00056 1.90794 A23 1.90937 -0.00001 -0.00042 -0.00017 -0.00058 1.90879 A24 1.72169 -0.00003 -0.00002 -0.00001 -0.00004 1.72165 A25 1.83746 -0.00005 -0.00029 -0.00003 -0.00032 1.83714 A26 1.94904 -0.00001 -0.00113 -0.00002 -0.00115 1.94789 A27 1.94491 0.00006 0.00110 0.00035 0.00145 1.94636 A28 1.96104 0.00000 0.00031 -0.00075 -0.00045 1.96060 A29 1.95877 0.00000 -0.00022 0.00027 0.00005 1.95882 A30 1.81599 0.00001 0.00025 0.00018 0.00043 1.81642 A31 1.83687 0.00004 -0.00008 0.00006 -0.00004 1.83683 A32 1.94832 0.00001 -0.00104 0.00011 -0.00093 1.94740 A33 1.94604 0.00000 0.00079 0.00012 0.00092 1.94696 A34 1.96034 -0.00003 -0.00077 -0.00013 -0.00091 1.95944 A35 1.95846 0.00000 0.00080 0.00002 0.00082 1.95928 A36 1.81720 0.00000 0.00031 -0.00018 0.00013 1.81733 D1 -0.00056 -0.00001 0.00020 0.00022 0.00042 -0.00014 D2 3.13937 0.00000 0.00126 0.00040 0.00166 3.14103 D3 3.13977 -0.00001 0.00101 0.00021 0.00122 3.14099 D4 -0.00349 -0.00001 0.00208 0.00039 0.00247 -0.00102 D5 0.00026 0.00001 -0.00033 0.00019 -0.00013 0.00013 D6 -3.14124 0.00000 -0.00001 -0.00043 -0.00045 3.14150 D7 -3.13994 0.00001 -0.00122 0.00020 -0.00102 -3.14096 D8 0.00175 0.00000 -0.00090 -0.00043 -0.00133 0.00042 D9 0.00132 0.00001 -0.00044 -0.00020 -0.00064 0.00068 D10 2.13250 -0.00001 -0.00204 -0.00026 -0.00229 2.13020 D11 -2.12628 -0.00001 -0.00180 -0.00033 -0.00213 -2.12841 D12 3.14158 0.00000 0.00041 -0.00020 0.00021 -3.14140 D13 -1.01043 -0.00001 -0.00118 -0.00026 -0.00145 -1.01188 D14 1.01398 -0.00002 -0.00095 -0.00034 -0.00128 1.01270 D15 0.00043 0.00000 0.00013 -0.00045 -0.00031 0.00012 D16 -3.14137 0.00000 -0.00004 0.00009 0.00004 -3.14133 D17 -3.13934 0.00000 -0.00103 -0.00064 -0.00168 -3.14101 D18 0.00204 0.00000 -0.00121 -0.00011 -0.00132 0.00072 D19 0.00378 0.00001 -0.00259 -0.00037 -0.00296 0.00081 D20 2.13660 -0.00003 -0.00305 -0.00132 -0.00437 2.13223 D21 -2.12393 0.00000 -0.00276 -0.00088 -0.00364 -2.12758 D22 -3.13956 0.00001 -0.00147 -0.00019 -0.00166 -3.14122 D23 -1.00673 -0.00003 -0.00194 -0.00113 -0.00307 -1.00980 D24 1.01592 0.00001 -0.00164 -0.00070 -0.00234 1.01358 D25 -0.00002 0.00000 -0.00033 0.00026 -0.00007 -0.00009 D26 3.14116 0.00001 -0.00047 0.00076 0.00029 3.14145 D27 -3.14140 0.00000 -0.00016 -0.00027 -0.00042 3.14136 D28 -0.00022 0.00000 -0.00029 0.00023 -0.00006 -0.00028 D29 -0.00028 0.00000 0.00020 0.00015 0.00036 0.00008 D30 -3.14157 0.00000 0.00012 0.00012 0.00024 -3.14133 D31 -3.14146 -0.00001 0.00034 -0.00035 -0.00001 -3.14147 D32 0.00043 -0.00001 0.00025 -0.00038 -0.00012 0.00031 D33 0.00015 0.00000 0.00013 -0.00038 -0.00025 -0.00010 D34 -3.14153 0.00001 -0.00019 0.00025 0.00006 -3.14147 D35 3.14145 0.00000 0.00021 -0.00035 -0.00014 3.14131 D36 -0.00023 0.00001 -0.00010 0.00028 0.00017 -0.00006 D37 1.98849 0.00002 0.00307 0.00008 0.00314 1.99163 D38 -0.13656 0.00007 0.00447 0.00055 0.00502 -0.13155 D39 -2.17600 0.00006 0.00410 0.00064 0.00473 -2.17126 D40 -1.99487 0.00000 0.00238 0.00032 0.00270 -1.99217 D41 2.16327 0.00005 0.00378 0.00080 0.00457 2.16784 D42 0.12383 0.00004 0.00341 0.00089 0.00429 0.12813 D43 -0.00257 0.00000 0.00200 0.00022 0.00222 -0.00035 D44 -2.12762 0.00005 0.00340 0.00069 0.00409 -2.12352 D45 2.11614 0.00004 0.00303 0.00078 0.00381 2.11995 D46 -1.99232 0.00004 -0.00100 0.00037 -0.00064 -1.99296 D47 2.16748 0.00003 0.00077 0.00027 0.00104 2.16852 D48 0.12720 0.00006 0.00036 0.00057 0.00093 0.12813 D49 1.99159 0.00005 -0.00080 0.00021 -0.00059 1.99100 D50 -0.13179 0.00004 0.00098 0.00011 0.00109 -0.13070 D51 -2.17208 0.00007 0.00057 0.00041 0.00098 -2.17110 D52 0.00085 0.00000 -0.00098 -0.00003 -0.00100 -0.00016 D53 -2.12254 -0.00001 0.00080 -0.00013 0.00067 -2.12186 D54 2.12036 0.00002 0.00039 0.00017 0.00056 2.12092 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006803 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-7.794882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216605 0.086275 -1.555498 2 6 0 -3.797795 0.079626 -1.536182 3 6 0 -3.093411 1.280283 -1.474277 4 6 0 -3.799381 2.490962 -1.431278 5 6 0 -5.195220 2.497503 -1.450246 6 6 0 -5.911087 1.293490 -1.512470 7 1 0 -2.005085 1.280198 -1.459489 8 1 0 -3.251298 3.431210 -1.382717 9 1 0 -5.735585 3.442864 -1.416767 10 1 0 -6.999369 1.303617 -1.527154 11 16 0 -4.516933 -2.420728 -1.655114 12 8 0 -4.502937 -3.101979 -2.930942 13 8 0 -4.536879 -3.209324 -0.442660 14 6 0 -3.163337 -1.268333 -1.585422 15 1 0 -2.480294 -1.366994 -2.454564 16 1 0 -2.508247 -1.442457 -0.706101 17 6 0 -5.862010 -1.255638 -1.623539 18 1 0 -6.544470 -1.424346 -0.764699 19 1 0 -6.518801 -1.347533 -2.513538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418958 0.000000 3 C 2.437254 1.393401 0.000000 4 C 2.794007 2.413618 1.402137 0.000000 5 C 2.413619 2.793978 2.428951 1.395983 0.000000 6 C 1.393385 2.437218 2.817966 2.428958 1.402136 7 H 3.427613 2.158949 1.088426 2.164773 3.414509 8 H 3.883411 3.399313 2.158658 1.089413 2.157591 9 H 3.399305 3.883383 3.414842 2.157594 1.089413 10 H 2.158928 3.427582 3.906386 3.414514 2.164771 11 S 2.604713 2.604433 3.969458 4.968871 4.969008 12 O 3.544874 3.544741 4.828338 5.833093 5.833173 13 O 3.544208 3.543900 4.827463 5.832198 5.832369 14 C 2.460035 1.490622 2.551996 3.815837 4.281162 15 H 3.226098 2.161467 2.888762 4.203680 4.828438 16 H 3.223926 2.160718 2.888914 4.202939 4.826682 17 C 1.490607 2.459989 3.757435 4.281170 3.815850 18 H 2.161149 3.225111 4.441658 4.827990 4.203731 19 H 2.160870 3.224264 4.440583 4.827067 4.203185 6 7 8 9 10 6 C 0.000000 7 H 3.906383 0.000000 8 H 3.414844 2.487126 0.000000 9 H 2.158650 4.312258 2.484547 0.000000 10 H 1.088429 4.994797 4.312256 2.487109 0.000000 11 S 3.969814 4.477108 5.993431 5.993632 4.477679 12 O 4.828570 5.254322 6.829799 6.829869 5.254719 13 O 4.827865 5.253544 6.828845 6.829157 5.254201 14 C 3.757445 2.802216 4.704736 5.370315 4.618817 15 H 4.442528 2.867686 4.976552 5.899887 5.330506 16 H 4.440153 2.869428 4.976200 5.898060 5.327779 17 C 2.552019 4.618792 5.370323 4.704749 2.802261 18 H 2.889112 5.329475 5.899437 4.976869 2.868807 19 H 2.889023 5.328191 5.898451 4.976368 2.869233 11 12 13 14 15 11 S 0.000000 12 O 1.446387 0.000000 13 O 1.446488 2.490828 0.000000 14 C 1.779071 2.639547 2.638175 0.000000 15 H 2.428451 2.707063 3.416354 1.109814 0.000000 16 H 2.427439 3.417998 2.703066 1.110255 1.750313 17 C 1.779792 2.639195 2.639571 2.698972 3.484107 18 H 2.428275 3.416857 2.705602 3.482813 4.401870 19 H 2.428191 2.704813 3.418014 3.482357 4.038984 16 17 18 19 16 H 0.000000 17 C 3.481999 0.000000 18 H 4.036689 1.109874 0.000000 19 H 4.400043 1.109918 1.750713 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698713 0.709610 -0.000256 2 6 0 -0.698533 -0.709347 0.000301 3 6 0 -1.903529 -1.409027 0.000677 4 6 0 -3.112125 -0.698195 0.000353 5 6 0 -3.112303 0.697788 -0.000230 6 6 0 -1.903894 1.408939 -0.000597 7 1 0 -1.908401 -2.497441 0.001351 8 1 0 -4.055761 -1.242595 0.000514 9 1 0 -4.056075 1.241953 -0.000233 10 1 0 -1.909060 2.497355 -0.000937 11 16 0 1.807458 -0.000064 0.000161 12 8 0 2.543564 0.000698 1.245224 13 8 0 2.542577 -0.000718 -1.245603 14 6 0 0.647767 -1.349216 -0.000125 15 1 0 0.781477 -2.020458 0.873513 16 1 0 0.780834 -2.017351 -0.876798 17 6 0 0.647438 1.349756 0.000192 18 1 0 0.781287 2.019338 -0.874774 19 1 0 0.780607 2.018525 0.875939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275803 0.6758441 0.5999933 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9552663437 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000081 0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644687962 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104454 0.000011186 -0.000019629 2 6 0.000114535 0.000040609 -0.000014160 3 6 0.000002384 -0.000119459 -0.000012030 4 6 -0.000093285 0.000060143 0.000002529 5 6 0.000093746 0.000061285 0.000002828 6 6 -0.000012542 -0.000108368 -0.000021326 7 1 -0.000000320 0.000014834 0.000008989 8 1 0.000019668 -0.000005708 -0.000005610 9 1 -0.000019053 -0.000005353 0.000009239 10 1 -0.000000851 0.000014061 0.000005514 11 16 -0.000196366 -0.000063635 0.000058465 12 8 0.000030959 0.000009153 -0.000041336 13 8 -0.000036036 -0.000006385 -0.000013259 14 6 0.000164937 0.000143706 0.000164388 15 1 -0.000034386 -0.000006013 -0.000045252 16 1 -0.000025014 -0.000007267 -0.000086535 17 6 0.000128688 0.000002419 -0.000002659 18 1 -0.000010259 -0.000010458 -0.000012501 19 1 -0.000022350 -0.000024749 0.000022345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196366 RMS 0.000064163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156346 RMS 0.000027088 Search for a local minimum. Step number 17 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.68D-06 DEPred=-7.79D-07 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 2.4000D+00 4.7533D-02 Trust test= 2.15D+00 RLast= 1.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00104 0.00640 0.01722 0.01759 0.02091 Eigenvalues --- 0.02122 0.02129 0.02201 0.02222 0.02244 Eigenvalues --- 0.03163 0.05712 0.07148 0.07344 0.08068 Eigenvalues --- 0.08366 0.09110 0.09956 0.10628 0.11504 Eigenvalues --- 0.13254 0.14881 0.15627 0.16000 0.16001 Eigenvalues --- 0.16015 0.21994 0.22607 0.22652 0.23682 Eigenvalues --- 0.24632 0.27056 0.33654 0.33751 0.33802 Eigenvalues --- 0.33837 0.35054 0.35556 0.36564 0.36789 Eigenvalues --- 0.37372 0.38874 0.40376 0.41220 0.41961 Eigenvalues --- 0.46317 0.47113 0.47723 0.48704 0.52116 Eigenvalues --- 0.58845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.57571041D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65878 -0.75090 -0.10987 0.33541 -0.13341 Iteration 1 RMS(Cart)= 0.00053829 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68144 0.00007 0.00003 0.00014 0.00016 2.68161 R2 2.63312 -0.00004 0.00001 -0.00007 -0.00006 2.63306 R3 2.81684 -0.00002 -0.00009 0.00002 -0.00008 2.81676 R4 2.63315 -0.00006 -0.00001 -0.00009 -0.00010 2.63305 R5 2.81687 -0.00003 -0.00008 0.00000 -0.00008 2.81679 R6 2.64965 0.00006 0.00003 0.00010 0.00013 2.64978 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63803 -0.00004 -0.00004 -0.00004 -0.00008 2.63794 R9 2.05869 0.00000 0.00001 0.00001 0.00002 2.05871 R10 2.64965 0.00007 0.00001 0.00012 0.00013 2.64979 R11 2.05869 0.00001 0.00000 0.00001 0.00002 2.05871 R12 2.05683 0.00000 -0.00001 0.00001 0.00000 2.05683 R13 2.73327 0.00003 0.00010 -0.00004 0.00006 2.73333 R14 2.73347 -0.00001 0.00003 -0.00008 -0.00005 2.73341 R15 3.36196 0.00016 0.00060 0.00010 0.00070 3.36265 R16 3.36332 -0.00009 -0.00012 -0.00015 -0.00027 3.36305 R17 2.09725 0.00001 0.00006 0.00005 0.00012 2.09736 R18 2.09808 -0.00008 -0.00042 -0.00006 -0.00048 2.09760 R19 2.09736 0.00000 0.00003 0.00006 0.00009 2.09745 R20 2.09744 0.00000 -0.00012 0.00004 -0.00008 2.09736 A1 2.09671 -0.00001 -0.00001 0.00001 -0.00001 2.09670 A2 2.01456 0.00001 0.00014 -0.00007 0.00007 2.01462 A3 2.17192 0.00000 -0.00013 0.00006 -0.00006 2.17186 A4 2.09674 0.00000 0.00000 -0.00002 -0.00002 2.09672 A5 2.01460 -0.00002 0.00000 -0.00002 -0.00002 2.01458 A6 2.17185 0.00002 0.00000 0.00004 0.00004 2.17189 A7 2.08386 0.00000 0.00000 0.00002 0.00002 2.08389 A8 2.10134 0.00001 0.00004 0.00003 0.00008 2.10142 A9 2.09798 -0.00002 -0.00004 -0.00006 -0.00010 2.09788 A10 2.10258 0.00000 0.00001 -0.00001 0.00000 2.10258 A11 2.08666 -0.00002 -0.00005 -0.00008 -0.00013 2.08653 A12 2.09394 0.00002 0.00004 0.00008 0.00013 2.09407 A13 2.10259 0.00000 0.00000 -0.00001 -0.00001 2.10258 A14 2.09395 0.00002 0.00005 0.00008 0.00013 2.09407 A15 2.08665 -0.00002 -0.00005 -0.00007 -0.00011 2.08653 A16 2.08389 0.00000 0.00001 0.00000 0.00001 2.08390 A17 2.10133 0.00001 0.00004 0.00004 0.00008 2.10141 A18 2.09797 -0.00002 -0.00005 -0.00005 -0.00009 2.09788 A19 2.07455 0.00001 -0.00025 0.00021 -0.00005 2.07450 A20 1.90952 -0.00003 -0.00051 -0.00012 -0.00062 1.90890 A21 1.90847 0.00001 0.00030 -0.00003 0.00028 1.90874 A22 1.90794 0.00003 0.00056 0.00002 0.00058 1.90852 A23 1.90879 -0.00001 -0.00004 -0.00010 -0.00014 1.90865 A24 1.72165 -0.00001 -0.00001 -0.00002 -0.00005 1.72160 A25 1.83714 -0.00001 -0.00010 0.00001 -0.00010 1.83705 A26 1.94789 0.00000 -0.00057 0.00006 -0.00050 1.94739 A27 1.94636 0.00002 0.00076 0.00005 0.00081 1.94717 A28 1.96060 -0.00002 -0.00036 -0.00041 -0.00077 1.95983 A29 1.95882 0.00001 0.00005 0.00023 0.00028 1.95910 A30 1.81642 0.00001 0.00022 0.00006 0.00028 1.81670 A31 1.83683 0.00003 0.00003 0.00009 0.00010 1.83693 A32 1.94740 0.00001 0.00007 -0.00009 -0.00002 1.94738 A33 1.94696 -0.00001 0.00029 0.00003 0.00033 1.94729 A34 1.95944 -0.00001 -0.00040 0.00013 -0.00027 1.95917 A35 1.95928 -0.00001 0.00019 -0.00002 0.00018 1.95946 A36 1.81733 -0.00001 -0.00017 -0.00014 -0.00032 1.81701 D1 -0.00014 0.00000 -0.00028 0.00024 -0.00004 -0.00018 D2 3.14103 0.00000 0.00019 0.00020 0.00039 3.14143 D3 3.14099 -0.00001 -0.00008 0.00036 0.00028 3.14127 D4 -0.00102 -0.00001 0.00040 0.00032 0.00071 -0.00031 D5 0.00013 0.00000 0.00023 -0.00035 -0.00011 0.00001 D6 3.14150 0.00000 0.00008 0.00012 0.00020 -3.14148 D7 -3.14096 0.00000 0.00001 -0.00047 -0.00047 -3.14142 D8 0.00042 0.00001 -0.00015 0.00000 -0.00015 0.00027 D9 0.00068 0.00000 0.00001 -0.00039 -0.00039 0.00029 D10 2.13020 0.00001 -0.00042 -0.00023 -0.00066 2.12954 D11 -2.12841 0.00000 -0.00041 -0.00045 -0.00086 -2.12927 D12 -3.14140 0.00000 0.00022 -0.00027 -0.00005 -3.14146 D13 -1.01188 0.00001 -0.00021 -0.00011 -0.00032 -1.01220 D14 1.01270 0.00000 -0.00020 -0.00033 -0.00053 1.01217 D15 0.00012 0.00000 0.00010 -0.00001 0.00009 0.00021 D16 -3.14133 0.00000 0.00026 -0.00042 -0.00016 -3.14149 D17 -3.14101 0.00000 -0.00042 0.00003 -0.00039 -3.14140 D18 0.00072 0.00000 -0.00026 -0.00038 -0.00064 0.00008 D19 0.00081 0.00001 -0.00058 -0.00007 -0.00065 0.00016 D20 2.13223 -0.00003 -0.00141 -0.00052 -0.00194 2.13030 D21 -2.12758 -0.00001 -0.00101 -0.00038 -0.00139 -2.12897 D22 -3.14122 0.00001 -0.00008 -0.00011 -0.00020 -3.14141 D23 -1.00980 -0.00003 -0.00091 -0.00057 -0.00148 -1.01128 D24 1.01358 -0.00001 -0.00051 -0.00042 -0.00094 1.01264 D25 -0.00009 0.00000 0.00013 -0.00011 0.00002 -0.00007 D26 3.14145 0.00000 0.00033 -0.00031 0.00002 3.14148 D27 3.14136 0.00001 -0.00003 0.00030 0.00027 -3.14156 D28 -0.00028 0.00000 0.00017 0.00010 0.00027 -0.00001 D29 0.00008 0.00000 -0.00018 0.00000 -0.00018 -0.00009 D30 -3.14133 -0.00001 -0.00032 -0.00005 -0.00037 3.14149 D31 -3.14147 0.00000 -0.00038 0.00020 -0.00018 3.14154 D32 0.00031 0.00000 -0.00052 0.00015 -0.00037 -0.00006 D33 -0.00010 0.00001 0.00000 0.00023 0.00022 0.00012 D34 -3.14147 0.00000 0.00015 -0.00024 -0.00009 -3.14156 D35 3.14131 0.00001 0.00014 0.00028 0.00041 -3.14146 D36 -0.00006 0.00000 0.00029 -0.00019 0.00010 0.00004 D37 1.99163 -0.00001 0.00067 -0.00023 0.00044 1.99207 D38 -0.13155 0.00001 0.00164 -0.00008 0.00156 -0.12999 D39 -2.17126 0.00001 0.00156 -0.00003 0.00153 -2.16973 D40 -1.99217 0.00000 0.00037 -0.00003 0.00034 -1.99183 D41 2.16784 0.00002 0.00134 0.00012 0.00146 2.16930 D42 0.12813 0.00002 0.00126 0.00017 0.00143 0.12956 D43 -0.00035 -0.00001 0.00050 -0.00015 0.00036 0.00001 D44 -2.12352 0.00002 0.00147 0.00000 0.00147 -2.12205 D45 2.11995 0.00002 0.00139 0.00005 0.00145 2.12139 D46 -1.99296 0.00003 0.00016 0.00045 0.00062 -1.99234 D47 2.16852 0.00001 0.00029 0.00044 0.00073 2.16925 D48 0.12813 0.00004 0.00064 0.00055 0.00119 0.12932 D49 1.99100 0.00003 0.00029 0.00028 0.00057 1.99157 D50 -0.13070 0.00000 0.00041 0.00026 0.00068 -0.13003 D51 -2.17110 0.00003 0.00077 0.00037 0.00114 -2.16996 D52 -0.00016 0.00000 -0.00031 0.00030 -0.00001 -0.00016 D53 -2.12186 -0.00002 -0.00018 0.00029 0.00010 -2.12176 D54 2.12092 0.00000 0.00017 0.00040 0.00057 2.12149 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002072 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-2.259509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216519 0.086273 -1.555705 2 6 0 -3.797629 0.079676 -1.535889 3 6 0 -3.093357 1.280331 -1.473869 4 6 0 -3.799415 2.491049 -1.431136 5 6 0 -5.195206 2.497543 -1.450465 6 6 0 -5.911036 1.293442 -1.513002 7 1 0 -2.005040 1.280384 -1.458543 8 1 0 -3.251250 3.431257 -1.382505 9 1 0 -5.735739 3.442813 -1.416850 10 1 0 -6.999315 1.303618 -1.527876 11 16 0 -4.517102 -2.420771 -1.654782 12 8 0 -4.502372 -3.101930 -2.930685 13 8 0 -4.537749 -3.209510 -0.442466 14 6 0 -3.163143 -1.268218 -1.585345 15 1 0 -2.481391 -1.366737 -2.455593 16 1 0 -2.507189 -1.442845 -0.707088 17 6 0 -5.861928 -1.255608 -1.623448 18 1 0 -6.544202 -1.424215 -0.764377 19 1 0 -6.519161 -1.347856 -2.513031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419044 0.000000 3 C 2.437271 1.393348 0.000000 4 C 2.794039 2.413648 1.402206 0.000000 5 C 2.413660 2.794030 2.428975 1.395940 0.000000 6 C 1.393354 2.437262 2.817981 2.428973 1.402207 7 H 3.427673 2.158948 1.088425 2.164773 3.414484 8 H 3.883453 3.399288 2.158648 1.089422 2.157639 9 H 3.399298 3.883443 3.414931 2.157640 1.089422 10 H 2.158950 3.427666 3.906400 3.414486 2.164777 11 S 2.604663 2.604613 3.969627 4.969011 4.969043 12 O 3.544744 3.544677 4.828235 5.833028 5.833110 13 O 3.544322 3.544305 4.827912 5.832580 5.832562 14 C 2.460057 1.490582 2.551940 3.815850 4.281172 15 H 3.225208 2.161122 2.888816 4.203476 4.827809 16 H 3.224720 2.161068 2.889158 4.203524 4.827495 17 C 1.490565 2.460077 3.757438 4.281166 3.815834 18 H 2.161137 3.224993 4.441427 4.827807 4.203653 19 H 2.161035 3.224808 4.441098 4.827495 4.203451 6 7 8 9 10 6 C 0.000000 7 H 3.906398 0.000000 8 H 3.414930 2.486981 0.000000 9 H 2.158650 4.312302 2.484753 0.000000 10 H 1.088428 4.994810 4.312305 2.486987 0.000000 11 S 3.969702 4.477445 5.993559 5.993605 4.477562 12 O 4.828401 5.254384 6.829693 6.829827 5.254660 13 O 4.827892 5.254158 6.829242 6.829202 5.254118 14 C 3.757426 2.802259 4.704676 5.370330 4.618859 15 H 4.441565 2.868496 4.976440 5.899283 5.329456 16 H 4.441051 2.869289 4.976614 5.898894 5.328785 17 C 2.551914 4.618878 5.370325 4.704653 2.802218 18 H 2.889117 5.329232 5.899257 4.976675 2.868995 19 H 2.889001 5.328872 5.898920 4.976532 2.869041 11 12 13 14 15 11 S 0.000000 12 O 1.446417 0.000000 13 O 1.446460 2.490795 0.000000 14 C 1.779440 2.639313 2.639002 0.000000 15 H 2.428252 2.705730 3.417178 1.109876 0.000000 16 H 2.427800 3.417266 2.704497 1.110003 1.750351 17 C 1.779647 2.639349 2.639300 2.699083 3.483223 18 H 2.427978 3.417117 2.704951 3.482798 4.401131 19 H 2.428163 2.705299 3.417453 3.482786 4.038223 16 17 18 19 16 H 0.000000 17 C 3.482677 0.000000 18 H 4.037462 1.109923 0.000000 19 H 4.400723 1.109875 1.750499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698661 0.709547 0.000020 2 6 0 -0.698629 -0.709498 0.000042 3 6 0 -1.903665 -1.409004 0.000199 4 6 0 -3.112250 -0.698017 0.000080 5 6 0 -3.112293 0.697923 -0.000105 6 6 0 -1.903746 1.408978 -0.000060 7 1 0 -1.908754 -2.497417 0.000311 8 1 0 -4.055878 -1.242452 0.000092 9 1 0 -4.055951 1.242301 -0.000297 10 1 0 -1.908896 2.497393 -0.000178 11 16 0 1.807491 -0.000011 0.000042 12 8 0 2.543421 -0.000054 1.245245 13 8 0 2.542846 0.000035 -1.245550 14 6 0 0.647581 -1.349461 -0.000093 15 1 0 0.781110 -2.019429 0.874628 16 1 0 0.781218 -2.018429 -0.875723 17 6 0 0.647477 1.349622 0.000282 18 1 0 0.781309 2.019033 -0.874881 19 1 0 0.780959 2.018794 0.875619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275313 0.6758256 0.5999737 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9526295269 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000011 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645115466 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071896 0.000042157 -0.000008788 2 6 0.000063992 0.000027827 -0.000009962 3 6 -0.000008928 -0.000079456 0.000008031 4 6 -0.000074477 0.000038196 0.000000980 5 6 0.000074407 0.000034652 0.000001945 6 6 0.000009644 -0.000079492 0.000005390 7 1 0.000000100 0.000009419 -0.000000742 8 1 0.000008031 -0.000006479 -0.000001770 9 1 -0.000008084 -0.000006204 -0.000002867 10 1 0.000001131 0.000009393 -0.000002797 11 16 -0.000047955 -0.000016656 0.000007033 12 8 0.000002208 0.000012981 -0.000019156 13 8 -0.000007077 0.000010904 -0.000001659 14 6 0.000010799 0.000034247 0.000052684 15 1 -0.000005267 -0.000012945 -0.000019587 16 1 0.000000514 0.000007631 -0.000019246 17 6 0.000080251 -0.000024352 0.000027075 18 1 -0.000012108 0.000006994 -0.000009010 19 1 -0.000015285 -0.000008816 -0.000007552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080251 RMS 0.000031308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051078 RMS 0.000012494 Search for a local minimum. Step number 18 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.28D-07 DEPred=-2.26D-07 R= 1.89D+00 Trust test= 1.89D+00 RLast= 5.96D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00634 0.01708 0.01757 0.02076 Eigenvalues --- 0.02097 0.02129 0.02194 0.02235 0.02255 Eigenvalues --- 0.03045 0.05255 0.06327 0.07328 0.07885 Eigenvalues --- 0.08362 0.09094 0.09758 0.10618 0.11595 Eigenvalues --- 0.13046 0.14669 0.15493 0.15994 0.16000 Eigenvalues --- 0.16013 0.21992 0.22528 0.22717 0.23515 Eigenvalues --- 0.24588 0.26416 0.33367 0.33655 0.33754 Eigenvalues --- 0.33808 0.33847 0.34925 0.35554 0.36597 Eigenvalues --- 0.37378 0.38639 0.40376 0.41066 0.41964 Eigenvalues --- 0.43387 0.46550 0.47641 0.47892 0.51954 Eigenvalues --- 0.59181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.54251948D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45465 -0.48854 -0.05176 0.14251 -0.05686 Iteration 1 RMS(Cart)= 0.00019057 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68161 0.00003 0.00015 0.00002 0.00017 2.68177 R2 2.63306 -0.00005 -0.00008 -0.00009 -0.00016 2.63289 R3 2.81676 -0.00001 -0.00005 -0.00001 -0.00005 2.81671 R4 2.63305 -0.00005 -0.00010 -0.00007 -0.00017 2.63288 R5 2.81679 -0.00001 -0.00001 -0.00004 -0.00006 2.81674 R6 2.64978 0.00003 0.00013 0.00003 0.00016 2.64994 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63794 -0.00005 -0.00011 -0.00007 -0.00018 2.63776 R9 2.05871 0.00000 0.00001 -0.00001 0.00000 2.05871 R10 2.64979 0.00003 0.00012 0.00003 0.00015 2.64994 R11 2.05871 0.00000 0.00001 -0.00001 0.00000 2.05871 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.73333 0.00001 0.00003 0.00002 0.00005 2.73339 R14 2.73341 -0.00001 -0.00004 0.00002 -0.00003 2.73339 R15 3.36265 0.00002 0.00015 0.00001 0.00015 3.36281 R16 3.36305 -0.00004 -0.00011 -0.00007 -0.00017 3.36287 R17 2.09736 0.00001 0.00005 0.00003 0.00008 2.09744 R18 2.09760 -0.00002 -0.00017 0.00000 -0.00017 2.09743 R19 2.09745 0.00000 0.00000 0.00001 0.00001 2.09746 R20 2.09736 0.00002 0.00002 0.00004 0.00005 2.09741 A1 2.09670 0.00000 -0.00002 0.00000 -0.00001 2.09669 A2 2.01462 -0.00001 0.00000 -0.00004 -0.00004 2.01458 A3 2.17186 0.00001 0.00002 0.00003 0.00005 2.17192 A4 2.09672 0.00000 -0.00001 -0.00001 -0.00002 2.09670 A5 2.01458 -0.00001 -0.00004 0.00001 -0.00004 2.01454 A6 2.17189 0.00001 0.00005 0.00000 0.00005 2.17194 A7 2.08389 0.00000 0.00002 0.00001 0.00002 2.08391 A8 2.10142 0.00001 0.00008 0.00002 0.00011 2.10153 A9 2.09788 -0.00001 -0.00010 -0.00003 -0.00013 2.09775 A10 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08653 -0.00001 -0.00010 -0.00003 -0.00013 2.08640 A12 2.09407 0.00001 0.00010 0.00004 0.00014 2.09421 A13 2.10258 0.00000 0.00000 0.00000 -0.00001 2.10257 A14 2.09407 0.00001 0.00010 0.00003 0.00014 2.09421 A15 2.08653 -0.00001 -0.00010 -0.00003 -0.00013 2.08640 A16 2.08390 0.00000 0.00002 0.00001 0.00002 2.08392 A17 2.10141 0.00001 0.00007 0.00003 0.00010 2.10151 A18 2.09788 -0.00001 -0.00009 -0.00004 -0.00013 2.09775 A19 2.07450 0.00001 0.00004 0.00006 0.00010 2.07460 A20 1.90890 -0.00001 -0.00024 -0.00001 -0.00024 1.90865 A21 1.90874 0.00000 -0.00004 0.00000 -0.00004 1.90870 A22 1.90852 0.00000 0.00023 -0.00003 0.00020 1.90872 A23 1.90865 -0.00001 0.00002 -0.00003 -0.00001 1.90865 A24 1.72160 0.00000 -0.00001 -0.00001 -0.00003 1.72157 A25 1.83705 0.00000 0.00001 0.00000 0.00001 1.83706 A26 1.94739 0.00000 -0.00009 0.00001 -0.00008 1.94731 A27 1.94717 0.00000 0.00022 -0.00004 0.00018 1.94735 A28 1.95983 -0.00001 -0.00036 -0.00006 -0.00042 1.95941 A29 1.95910 0.00001 0.00015 0.00009 0.00024 1.95935 A30 1.81670 0.00000 0.00007 -0.00001 0.00007 1.81677 A31 1.83693 0.00001 0.00006 0.00003 0.00009 1.83703 A32 1.94738 0.00000 0.00018 -0.00014 0.00005 1.94742 A33 1.94729 0.00000 0.00001 0.00003 0.00004 1.94732 A34 1.95917 0.00001 -0.00001 0.00011 0.00011 1.95928 A35 1.95946 -0.00001 -0.00006 0.00000 -0.00005 1.95941 A36 1.81701 -0.00001 -0.00019 -0.00004 -0.00023 1.81678 D1 -0.00018 0.00000 -0.00008 0.00014 0.00006 -0.00012 D2 3.14143 0.00000 -0.00004 0.00013 0.00008 3.14151 D3 3.14127 0.00000 -0.00006 0.00020 0.00014 3.14141 D4 -0.00031 0.00000 -0.00003 0.00019 0.00016 -0.00014 D5 0.00001 0.00000 0.00001 0.00006 0.00008 0.00009 D6 -3.14148 0.00000 0.00011 -0.00018 -0.00007 -3.14155 D7 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D8 0.00027 0.00000 0.00009 -0.00025 -0.00015 0.00011 D9 0.00029 0.00000 0.00016 -0.00030 -0.00014 0.00015 D10 2.12954 0.00001 0.00029 -0.00022 0.00008 2.12962 D11 -2.12927 0.00000 0.00018 -0.00034 -0.00016 -2.12943 D12 -3.14146 0.00000 0.00018 -0.00023 -0.00006 -3.14151 D13 -1.01220 0.00001 0.00031 -0.00015 0.00016 -1.01204 D14 1.01217 0.00000 0.00020 -0.00027 -0.00008 1.01209 D15 0.00021 0.00000 0.00004 -0.00021 -0.00017 0.00004 D16 -3.14149 0.00000 -0.00004 0.00003 -0.00001 -3.14151 D17 -3.14140 0.00000 0.00001 -0.00020 -0.00019 -3.14159 D18 0.00008 0.00000 -0.00008 0.00004 -0.00004 0.00004 D19 0.00016 0.00000 -0.00012 0.00002 -0.00010 0.00006 D20 2.13030 -0.00001 -0.00060 -0.00005 -0.00065 2.12965 D21 -2.12897 -0.00001 -0.00043 -0.00008 -0.00050 -2.12947 D22 -3.14141 0.00000 -0.00008 0.00001 -0.00007 -3.14149 D23 -1.01128 -0.00001 -0.00057 -0.00006 -0.00062 -1.01190 D24 1.01264 -0.00001 -0.00039 -0.00008 -0.00048 1.01216 D25 -0.00007 0.00000 0.00005 0.00009 0.00014 0.00006 D26 3.14148 0.00000 0.00008 0.00014 0.00022 -3.14149 D27 -3.14156 0.00000 0.00014 -0.00015 -0.00002 -3.14157 D28 -0.00001 0.00000 0.00017 -0.00010 0.00007 0.00006 D29 -0.00009 0.00000 -0.00011 0.00011 0.00000 -0.00009 D30 3.14149 0.00000 -0.00019 0.00018 -0.00001 3.14148 D31 3.14154 0.00000 -0.00014 0.00006 -0.00009 3.14146 D32 -0.00006 0.00000 -0.00022 0.00012 -0.00010 -0.00016 D33 0.00012 0.00000 0.00008 -0.00019 -0.00011 0.00002 D34 -3.14156 0.00000 -0.00002 0.00005 0.00004 -3.14153 D35 -3.14146 0.00000 0.00016 -0.00025 -0.00010 -3.14155 D36 0.00004 0.00000 0.00006 -0.00001 0.00005 0.00009 D37 1.99207 -0.00001 0.00006 -0.00018 -0.00012 1.99194 D38 -0.12999 -0.00001 0.00036 -0.00015 0.00021 -0.12978 D39 -2.16973 0.00000 0.00041 -0.00017 0.00024 -2.16949 D40 -1.99183 0.00000 0.00010 -0.00013 -0.00003 -1.99186 D41 2.16930 0.00001 0.00040 -0.00010 0.00030 2.16960 D42 0.12956 0.00001 0.00045 -0.00012 0.00033 0.12989 D43 0.00001 0.00000 0.00019 -0.00017 0.00001 0.00002 D44 -2.12205 0.00000 0.00049 -0.00015 0.00034 -2.12171 D45 2.12139 0.00000 0.00054 -0.00016 0.00038 2.12177 D46 -1.99234 0.00001 0.00008 0.00028 0.00036 -1.99198 D47 2.16925 0.00000 -0.00018 0.00036 0.00018 2.16943 D48 0.12932 0.00001 0.00010 0.00034 0.00044 0.12976 D49 1.99157 0.00000 0.00005 0.00022 0.00027 1.99184 D50 -0.13003 0.00000 -0.00021 0.00030 0.00009 -0.12994 D51 -2.16996 0.00000 0.00007 0.00028 0.00035 -2.16961 D52 -0.00016 0.00000 -0.00020 0.00027 0.00007 -0.00009 D53 -2.12176 0.00000 -0.00046 0.00035 -0.00011 -2.12187 D54 2.12149 0.00000 -0.00018 0.00033 0.00015 2.12164 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-5.172714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3934 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4022 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4465 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7794 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7796 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1321 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4294 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4385 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1333 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4268 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4399 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.398 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4025 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1995 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4692 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5494 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4689 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9816 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3985 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4019 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1996 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8603 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3717 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3629 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3503 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3578 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6404 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2549 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.577 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5648 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2899 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2484 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0892 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2485 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5765 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5713 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2522 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2689 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.1069 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0103 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 179.9905 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.9815 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0177 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9938 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.9903 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0152 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) 0.0164 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.0138 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -121.9984 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) -179.9922 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.9948 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.993 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.012 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9942 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) -179.9889 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 0.0048 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0093 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.057 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -121.981 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -179.9898 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.942 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 58.0199 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0042 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0067 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -179.998 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0005 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0054 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9939 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9971 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0036 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0071 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9984 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9922 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0023 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) 114.137 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -7.4481 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -124.3166 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) -114.1232 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 124.2918 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 7.4232 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) 0.0006 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.5844 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.547 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) -114.1526 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) 124.2888 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) 7.4092 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) 114.1086 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) -7.45 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) -124.3296 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) -0.0093 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.5679 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 121.5525 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216519 0.086273 -1.555705 2 6 0 -3.797629 0.079676 -1.535889 3 6 0 -3.093357 1.280331 -1.473869 4 6 0 -3.799415 2.491049 -1.431136 5 6 0 -5.195206 2.497543 -1.450465 6 6 0 -5.911036 1.293442 -1.513002 7 1 0 -2.005040 1.280384 -1.458543 8 1 0 -3.251250 3.431257 -1.382505 9 1 0 -5.735739 3.442813 -1.416850 10 1 0 -6.999315 1.303618 -1.527876 11 16 0 -4.517102 -2.420771 -1.654782 12 8 0 -4.502372 -3.101930 -2.930685 13 8 0 -4.537749 -3.209510 -0.442466 14 6 0 -3.163143 -1.268218 -1.585345 15 1 0 -2.481391 -1.366737 -2.455593 16 1 0 -2.507189 -1.442845 -0.707088 17 6 0 -5.861928 -1.255608 -1.623448 18 1 0 -6.544202 -1.424215 -0.764377 19 1 0 -6.519161 -1.347856 -2.513031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419044 0.000000 3 C 2.437271 1.393348 0.000000 4 C 2.794039 2.413648 1.402206 0.000000 5 C 2.413660 2.794030 2.428975 1.395940 0.000000 6 C 1.393354 2.437262 2.817981 2.428973 1.402207 7 H 3.427673 2.158948 1.088425 2.164773 3.414484 8 H 3.883453 3.399288 2.158648 1.089422 2.157639 9 H 3.399298 3.883443 3.414931 2.157640 1.089422 10 H 2.158950 3.427666 3.906400 3.414486 2.164777 11 S 2.604663 2.604613 3.969627 4.969011 4.969043 12 O 3.544744 3.544677 4.828235 5.833028 5.833110 13 O 3.544322 3.544305 4.827912 5.832580 5.832562 14 C 2.460057 1.490582 2.551940 3.815850 4.281172 15 H 3.225208 2.161122 2.888816 4.203476 4.827809 16 H 3.224720 2.161068 2.889158 4.203524 4.827495 17 C 1.490565 2.460077 3.757438 4.281166 3.815834 18 H 2.161137 3.224993 4.441427 4.827807 4.203653 19 H 2.161035 3.224808 4.441098 4.827495 4.203451 6 7 8 9 10 6 C 0.000000 7 H 3.906398 0.000000 8 H 3.414930 2.486981 0.000000 9 H 2.158650 4.312302 2.484753 0.000000 10 H 1.088428 4.994810 4.312305 2.486987 0.000000 11 S 3.969702 4.477445 5.993559 5.993605 4.477562 12 O 4.828401 5.254384 6.829693 6.829827 5.254660 13 O 4.827892 5.254158 6.829242 6.829202 5.254118 14 C 3.757426 2.802259 4.704676 5.370330 4.618859 15 H 4.441565 2.868496 4.976440 5.899283 5.329456 16 H 4.441051 2.869289 4.976614 5.898894 5.328785 17 C 2.551914 4.618878 5.370325 4.704653 2.802218 18 H 2.889117 5.329232 5.899257 4.976675 2.868995 19 H 2.889001 5.328872 5.898920 4.976532 2.869041 11 12 13 14 15 11 S 0.000000 12 O 1.446417 0.000000 13 O 1.446460 2.490795 0.000000 14 C 1.779440 2.639313 2.639002 0.000000 15 H 2.428252 2.705730 3.417178 1.109876 0.000000 16 H 2.427800 3.417266 2.704497 1.110003 1.750351 17 C 1.779647 2.639349 2.639300 2.699083 3.483223 18 H 2.427978 3.417117 2.704951 3.482798 4.401131 19 H 2.428163 2.705299 3.417453 3.482786 4.038223 16 17 18 19 16 H 0.000000 17 C 3.482677 0.000000 18 H 4.037462 1.109923 0.000000 19 H 4.400723 1.109875 1.750499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698661 0.709547 0.000020 2 6 0 -0.698629 -0.709498 0.000042 3 6 0 -1.903665 -1.409004 0.000199 4 6 0 -3.112250 -0.698017 0.000080 5 6 0 -3.112293 0.697923 -0.000105 6 6 0 -1.903746 1.408978 -0.000060 7 1 0 -1.908754 -2.497417 0.000311 8 1 0 -4.055878 -1.242452 0.000092 9 1 0 -4.055951 1.242301 -0.000297 10 1 0 -1.908896 2.497393 -0.000178 11 16 0 1.807491 -0.000011 0.000042 12 8 0 2.543421 -0.000054 1.245245 13 8 0 2.542846 0.000035 -1.245550 14 6 0 0.647581 -1.349461 -0.000093 15 1 0 0.781110 -2.019429 0.874628 16 1 0 0.781218 -2.018429 -0.875723 17 6 0 0.647477 1.349622 0.000282 18 1 0 0.781309 2.019033 -0.874881 19 1 0 0.780959 2.018794 0.875619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275313 0.6758256 0.5999737 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04469 -1.03177 -0.99816 Alpha occ. eigenvalues -- -0.91465 -0.89279 -0.79313 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47610 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12245 0.13357 0.13875 0.14561 Alpha virt. eigenvalues -- 0.15938 0.16280 0.16474 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957026 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169607 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137213 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137216 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169594 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842476 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848853 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848853 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842473 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555626 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924137 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924221 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797117 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772878 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772848 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797028 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772896 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772902 Mulliken charges: 1 1 C 0.042964 2 C 0.042974 3 C -0.169607 4 C -0.137213 5 C -0.137216 6 C -0.169594 7 H 0.157524 8 H 0.151147 9 H 0.151147 10 H 0.157527 11 S 2.444374 12 O -0.924137 13 O -0.924221 14 C -0.797117 15 H 0.227122 16 H 0.227152 17 C -0.797028 18 H 0.227104 19 H 0.227098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042964 2 C 0.042974 3 C -0.012083 4 C 0.013934 5 C 0.013932 6 C -0.012066 11 S 2.444374 12 O -0.924137 13 O -0.924221 14 C -0.342843 17 C -0.342825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5836 Y= -0.0009 Z= 0.0007 Tot= 5.5836 N-N= 3.409526295269D+02 E-N=-6.097472152938D+02 KE=-3.445629769596D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C8H8O2S1|ZL8215|29-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.2165193573,0.0862726239,-1.555704978|C,-3.7976 287964,0.0796755761,-1.5358890862|C,-3.0933574752,1.2803312403,-1.4738 688503|C,-3.7994148981,2.4910491568,-1.4311363692|C,-5.1952060113,2.49 75434377,-1.4504651303|C,-5.9110364076,1.2934418037,-1.5130020412|H,-2 .0050402664,1.2803843016,-1.4585428485|H,-3.2512501031,3.4312573283,-1 .3825052966|H,-5.735739016,3.4428125169,-1.4168503284|H,-6.9993150681, 1.3036182938,-1.5278759135|S,-4.5171019946,-2.4207711098,-1.6547822334 |O,-4.5023723721,-3.101929813,-2.9306853277|O,-4.5377487563,-3.2095103 108,-0.4424662672|C,-3.1631429103,-1.2682179702,-1.5853452507|H,-2.481 3906979,-1.3667370489,-2.4555933116|H,-2.507189482,-1.4428450586,-0.70 70875811|C,-5.8619275367,-1.2556078704,-1.6234484607|H,-6.5442020516,- 1.4242151547,-0.7643773432|H,-6.5191605988,-1.3478560327,-2.513031132| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016451|RMSD=3.313e-009|RMSF =3.131e-005|Dipole=0.0091979,2.1946682,0.0952439|PG=C01 [X(C8H8O2S1)]| |@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 8 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:18:49 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.2165193573,0.0862726239,-1.555704978 C,0,-3.7976287964,0.0796755761,-1.5358890862 C,0,-3.0933574752,1.2803312403,-1.4738688503 C,0,-3.7994148981,2.4910491568,-1.4311363692 C,0,-5.1952060113,2.4975434377,-1.4504651303 C,0,-5.9110364076,1.2934418037,-1.5130020412 H,0,-2.0050402664,1.2803843016,-1.4585428485 H,0,-3.2512501031,3.4312573283,-1.3825052966 H,0,-5.735739016,3.4428125169,-1.4168503284 H,0,-6.9993150681,1.3036182938,-1.5278759135 S,0,-4.5171019946,-2.4207711098,-1.6547822334 O,0,-4.5023723721,-3.101929813,-2.9306853277 O,0,-4.5377487563,-3.2095103108,-0.4424662672 C,0,-3.1631429103,-1.2682179702,-1.5853452507 H,0,-2.4813906979,-1.3667370489,-2.4555933116 H,0,-2.507189482,-1.4428450586,-0.7070875811 C,0,-5.8619275367,-1.2556078704,-1.6234484607 H,0,-6.5442020516,-1.4242151547,-0.7643773432 H,0,-6.5191605988,-1.3478560327,-2.513031132 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3934 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4022 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3959 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4022 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4464 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4465 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7794 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7796 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1099 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1321 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 115.4294 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 124.4385 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1333 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.4268 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 124.4399 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.398 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4025 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1995 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4692 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5494 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.9814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4689 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9816 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5495 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3985 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4019 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1996 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8603 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3717 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.3629 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3503 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.3578 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6404 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 105.2549 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 111.577 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 111.5648 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.2899 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2484 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0892 calculate D2E/DX2 analytically ! ! A31 A(1,17,11) 105.2485 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 111.5765 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 111.5713 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.2522 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2689 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.1069 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0103 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 179.9905 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 179.9815 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.0177 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0007 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9938 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.9903 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,10) 0.0152 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,11) 0.0164 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,18) 122.0138 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,19) -121.9984 calculate D2E/DX2 analytically ! ! D12 D(6,1,17,11) -179.9922 calculate D2E/DX2 analytically ! ! D13 D(6,1,17,18) -57.9948 calculate D2E/DX2 analytically ! ! D14 D(6,1,17,19) 57.993 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9942 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) -179.9889 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,7) 0.0048 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,11) 0.0093 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 122.057 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -121.981 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -179.9898 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -57.942 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 58.0199 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0042 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 179.9933 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -179.998 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0005 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0054 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9939 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9971 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0036 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0071 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9984 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9922 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0023 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) 114.137 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -7.4481 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -124.3166 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,2) -114.1232 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 124.2918 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 7.4232 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,2) 0.0006 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.5844 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.547 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,1) -114.1526 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) 124.2888 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) 7.4092 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,1) 114.1086 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) -7.45 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) -124.3296 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,1) -0.0093 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.5679 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.5525 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.216519 0.086273 -1.555705 2 6 0 -3.797629 0.079676 -1.535889 3 6 0 -3.093357 1.280331 -1.473869 4 6 0 -3.799415 2.491049 -1.431136 5 6 0 -5.195206 2.497543 -1.450465 6 6 0 -5.911036 1.293442 -1.513002 7 1 0 -2.005040 1.280384 -1.458543 8 1 0 -3.251250 3.431257 -1.382505 9 1 0 -5.735739 3.442813 -1.416850 10 1 0 -6.999315 1.303618 -1.527876 11 16 0 -4.517102 -2.420771 -1.654782 12 8 0 -4.502372 -3.101930 -2.930685 13 8 0 -4.537749 -3.209510 -0.442466 14 6 0 -3.163143 -1.268218 -1.585345 15 1 0 -2.481391 -1.366737 -2.455593 16 1 0 -2.507189 -1.442845 -0.707088 17 6 0 -5.861928 -1.255608 -1.623448 18 1 0 -6.544202 -1.424215 -0.764377 19 1 0 -6.519161 -1.347856 -2.513031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419044 0.000000 3 C 2.437271 1.393348 0.000000 4 C 2.794039 2.413648 1.402206 0.000000 5 C 2.413660 2.794030 2.428975 1.395940 0.000000 6 C 1.393354 2.437262 2.817981 2.428973 1.402207 7 H 3.427673 2.158948 1.088425 2.164773 3.414484 8 H 3.883453 3.399288 2.158648 1.089422 2.157639 9 H 3.399298 3.883443 3.414931 2.157640 1.089422 10 H 2.158950 3.427666 3.906400 3.414486 2.164777 11 S 2.604663 2.604613 3.969627 4.969011 4.969043 12 O 3.544744 3.544677 4.828235 5.833028 5.833110 13 O 3.544322 3.544305 4.827912 5.832580 5.832562 14 C 2.460057 1.490582 2.551940 3.815850 4.281172 15 H 3.225208 2.161122 2.888816 4.203476 4.827809 16 H 3.224720 2.161068 2.889158 4.203524 4.827495 17 C 1.490565 2.460077 3.757438 4.281166 3.815834 18 H 2.161137 3.224993 4.441427 4.827807 4.203653 19 H 2.161035 3.224808 4.441098 4.827495 4.203451 6 7 8 9 10 6 C 0.000000 7 H 3.906398 0.000000 8 H 3.414930 2.486981 0.000000 9 H 2.158650 4.312302 2.484753 0.000000 10 H 1.088428 4.994810 4.312305 2.486987 0.000000 11 S 3.969702 4.477445 5.993559 5.993605 4.477562 12 O 4.828401 5.254384 6.829693 6.829827 5.254660 13 O 4.827892 5.254158 6.829242 6.829202 5.254118 14 C 3.757426 2.802259 4.704676 5.370330 4.618859 15 H 4.441565 2.868496 4.976440 5.899283 5.329456 16 H 4.441051 2.869289 4.976614 5.898894 5.328785 17 C 2.551914 4.618878 5.370325 4.704653 2.802218 18 H 2.889117 5.329232 5.899257 4.976675 2.868995 19 H 2.889001 5.328872 5.898920 4.976532 2.869041 11 12 13 14 15 11 S 0.000000 12 O 1.446417 0.000000 13 O 1.446460 2.490795 0.000000 14 C 1.779440 2.639313 2.639002 0.000000 15 H 2.428252 2.705730 3.417178 1.109876 0.000000 16 H 2.427800 3.417266 2.704497 1.110003 1.750351 17 C 1.779647 2.639349 2.639300 2.699083 3.483223 18 H 2.427978 3.417117 2.704951 3.482798 4.401131 19 H 2.428163 2.705299 3.417453 3.482786 4.038223 16 17 18 19 16 H 0.000000 17 C 3.482677 0.000000 18 H 4.037462 1.109923 0.000000 19 H 4.400723 1.109875 1.750499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698661 0.709547 0.000020 2 6 0 -0.698629 -0.709498 0.000042 3 6 0 -1.903665 -1.409004 0.000199 4 6 0 -3.112250 -0.698017 0.000080 5 6 0 -3.112293 0.697923 -0.000105 6 6 0 -1.903746 1.408978 -0.000060 7 1 0 -1.908754 -2.497417 0.000311 8 1 0 -4.055878 -1.242452 0.000092 9 1 0 -4.055951 1.242301 -0.000297 10 1 0 -1.908896 2.497393 -0.000178 11 16 0 1.807491 -0.000011 0.000042 12 8 0 2.543421 -0.000054 1.245245 13 8 0 2.542846 0.000035 -1.245550 14 6 0 0.647581 -1.349461 -0.000093 15 1 0 0.781110 -2.019429 0.874628 16 1 0 0.781218 -2.018429 -0.875723 17 6 0 0.647477 1.349622 0.000282 18 1 0 0.781309 2.019033 -0.874881 19 1 0 0.780959 2.018794 0.875619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275313 0.6758256 0.5999737 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9526295269 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\zl8215\Desktop\EXE3\DA_EXO_product_rawdraw.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) = -0.101645115473 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04469 -1.03177 -0.99816 Alpha occ. eigenvalues -- -0.91465 -0.89279 -0.79313 -0.76057 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59575 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47610 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12245 0.13357 0.13875 0.14561 Alpha virt. eigenvalues -- 0.15938 0.16280 0.16474 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32221 0.32730 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957026 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169607 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137213 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137216 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169594 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842476 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848853 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848853 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842473 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555626 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924137 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924221 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797117 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772878 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772848 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797028 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772896 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772902 Mulliken charges: 1 1 C 0.042964 2 C 0.042974 3 C -0.169607 4 C -0.137213 5 C -0.137216 6 C -0.169594 7 H 0.157524 8 H 0.151147 9 H 0.151147 10 H 0.157527 11 S 2.444374 12 O -0.924137 13 O -0.924221 14 C -0.797117 15 H 0.227122 16 H 0.227152 17 C -0.797028 18 H 0.227104 19 H 0.227098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042964 2 C 0.042974 3 C -0.012083 4 C 0.013934 5 C 0.013932 6 C -0.012066 11 S 2.444374 12 O -0.924137 13 O -0.924221 14 C -0.342843 17 C -0.342825 APT charges: 1 1 C 0.135010 2 C 0.135057 3 C -0.189996 4 C -0.187385 5 C -0.187363 6 C -0.189995 7 H 0.187804 8 H 0.190320 9 H 0.190322 10 H 0.187812 11 S 3.461307 12 O -1.257598 13 O -1.257580 14 C -1.152593 15 H 0.271868 16 H 0.271851 17 C -1.152369 18 H 0.271812 19 H 0.271801 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135010 2 C 0.135057 3 C -0.002191 4 C 0.002936 5 C 0.002959 6 C -0.002183 11 S 3.461307 12 O -1.257598 13 O -1.257580 14 C -0.608875 17 C -0.608756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5836 Y= -0.0009 Z= 0.0007 Tot= 5.5836 N-N= 3.409526295269D+02 E-N=-6.097472153103D+02 KE=-3.445629769086D+01 Exact polarizability: 112.850 -0.004 89.454 0.001 -0.002 42.431 Approx polarizability: 83.518 -0.002 79.047 0.002 -0.003 32.955 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1281 -0.3446 -0.0876 -0.0094 1.1317 1.8729 Low frequencies --- 51.5979 127.9162 230.3618 Diagonal vibrational polarizability: 47.8156888 41.0161256 108.7380473 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.5978 127.9162 230.3618 Red. masses -- 5.0467 3.8461 3.5024 Frc consts -- 0.0079 0.0371 0.1095 IR Inten -- 7.7767 0.0000 12.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 13 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 16 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.3957 298.7421 299.2799 Red. masses -- 3.2572 10.8210 5.8782 Frc consts -- 0.1331 0.5690 0.3102 IR Inten -- 0.0000 13.1221 20.9224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.17 0.00 0.00 -0.02 0.25 0.00 2 6 0.00 0.00 -0.03 -0.16 0.02 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 -0.20 0.03 0.00 0.17 0.04 0.00 4 6 0.00 0.00 0.04 -0.23 -0.01 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 -0.24 0.00 0.00 -0.06 -0.16 0.00 6 6 0.00 0.00 -0.02 -0.21 -0.03 0.00 -0.16 0.04 0.00 7 1 0.00 0.00 0.03 -0.20 0.03 0.00 0.38 0.04 0.00 8 1 0.00 0.00 0.09 -0.22 -0.03 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 -0.09 -0.23 0.01 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 -0.03 -0.23 -0.03 0.00 -0.37 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.22 0.00 0.42 -0.01 -0.16 -0.01 -0.23 0.00 13 8 0.00 -0.22 0.00 0.42 -0.01 0.16 -0.01 -0.23 0.00 14 6 0.00 0.00 -0.18 -0.08 0.12 0.00 -0.05 0.15 0.00 15 1 0.03 -0.24 -0.38 -0.10 0.12 0.00 -0.10 0.13 0.00 16 1 -0.03 0.24 -0.38 -0.10 0.12 0.00 -0.10 0.13 0.00 17 6 0.00 0.00 0.18 -0.08 -0.11 0.00 0.05 0.16 0.00 18 1 0.03 0.24 0.38 -0.10 -0.11 0.00 0.10 0.13 0.00 19 1 -0.03 -0.24 0.38 -0.10 -0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9215 404.0820 450.0158 Red. masses -- 2.6821 2.5577 6.7348 Frc consts -- 0.1668 0.2461 0.8036 IR Inten -- 7.9720 14.2813 151.1670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.11 -0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.11 0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 15 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 16 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 18 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9418 495.8786 535.1930 Red. masses -- 2.3524 12.6012 6.0900 Frc consts -- 0.2869 1.8256 1.0278 IR Inten -- 0.0000 151.6124 0.4658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 11 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 15 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 16 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 17 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 19 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9545 637.9550 796.5505 Red. masses -- 6.5185 2.5555 1.1838 Frc consts -- 1.3231 0.6128 0.4426 IR Inten -- 22.9699 0.0000 43.6925 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 13 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 14 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.10 0.06 17 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.10 0.06 19 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.8598 824.6033 850.0025 Red. masses -- 4.5344 5.8577 6.3769 Frc consts -- 1.7007 2.3467 2.7146 IR Inten -- 38.4428 11.9797 198.6142 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.09 -0.05 0.00 0.00 0.02 0.00 2 6 0.01 0.01 0.00 -0.09 -0.05 0.00 0.00 0.02 0.00 3 6 0.03 0.06 0.00 0.05 -0.24 0.00 0.05 0.01 0.00 4 6 -0.03 0.01 0.00 0.28 0.17 0.00 0.08 0.01 0.00 5 6 -0.03 -0.01 0.00 -0.28 0.17 0.00 -0.08 0.01 0.00 6 6 0.03 -0.06 0.00 -0.05 -0.24 0.00 -0.05 0.02 0.00 7 1 0.04 0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 0.00 8 1 0.01 -0.06 -0.01 0.30 0.08 0.00 0.13 -0.09 0.00 9 1 0.01 0.06 -0.01 -0.30 0.08 0.00 -0.13 -0.09 0.00 10 1 0.03 -0.06 0.00 0.15 -0.22 0.00 -0.10 0.01 0.00 11 16 -0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 12 8 -0.04 0.00 -0.07 0.00 0.02 0.00 0.00 -0.02 0.00 13 8 -0.04 0.00 0.07 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 0.15 0.32 0.00 -0.13 0.14 0.00 -0.24 -0.30 0.00 15 1 0.26 0.32 0.02 -0.20 0.13 0.02 -0.25 -0.27 -0.03 16 1 0.26 0.32 -0.02 -0.20 0.13 -0.02 -0.25 -0.27 0.03 17 6 0.15 -0.32 0.00 0.13 0.14 0.00 0.24 -0.30 0.00 18 1 0.26 -0.32 -0.02 0.20 0.13 0.02 0.25 -0.27 -0.03 19 1 0.26 -0.32 0.02 0.20 0.13 -0.02 0.25 -0.27 0.03 19 20 21 A A A Frequencies -- 874.6197 885.1231 900.1900 Red. masses -- 1.4867 2.9394 1.8408 Frc consts -- 0.6700 1.3568 0.8789 IR Inten -- 0.0000 11.8593 61.7176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 -0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 0.02 7 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 0.29 9 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 13 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 14 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 15 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 0.06 0.39 0.18 16 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 -0.06 0.39 0.18 19 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 0.06 -0.39 0.18 22 23 24 A A A Frequencies -- 913.2307 956.4864 983.6335 Red. masses -- 1.4437 1.4837 1.6450 Frc consts -- 0.7094 0.7997 0.9378 IR Inten -- 0.0001 1.9632 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 16 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 17 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.09 0.03 -0.07 0.02 0.00 19 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4667 1036.0451 1052.3817 Red. masses -- 15.5875 1.2137 1.1908 Frc consts -- 9.7142 0.7676 0.7770 IR Inten -- 437.9249 93.1516 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 1 -0.04 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 8 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.04 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 11 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 14 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 16 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 17 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 18 1 0.12 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 0.11 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.0805 1136.9936 1146.4606 Red. masses -- 3.4483 1.4865 1.5245 Frc consts -- 2.3526 1.1322 1.1806 IR Inten -- 77.2478 16.6834 7.7262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 7 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 10 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 15 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 16 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 17 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 18 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 19 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.7027 1204.2295 1209.1056 Red. masses -- 6.3963 1.1307 1.1625 Frc consts -- 5.2982 0.9661 1.0013 IR Inten -- 627.7036 130.2969 30.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 0.00 9 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 10 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 11 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 12 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 15 1 0.33 0.26 0.10 -0.18 -0.34 -0.26 0.19 0.34 0.27 16 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 17 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.34 -0.26 19 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.34 0.26 34 35 36 A A A Frequencies -- 1219.2343 1232.3796 1246.5368 Red. masses -- 1.1970 1.2279 1.3712 Frc consts -- 1.0484 1.0987 1.2553 IR Inten -- 56.1670 120.1201 290.5522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 0.07 -0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 -0.02 -0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 0.02 -0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 -0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 1 -0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 8 1 -0.14 0.22 0.00 -0.25 0.44 0.00 0.21 -0.27 0.00 9 1 0.15 0.22 0.00 -0.25 -0.43 0.00 0.21 0.27 0.00 10 1 0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 11 16 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 15 1 -0.40 0.14 0.18 0.14 -0.16 -0.17 0.39 -0.09 -0.15 16 1 -0.40 0.14 -0.18 0.14 -0.16 0.17 0.39 -0.09 0.15 17 6 -0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 18 1 0.39 0.15 0.18 0.14 0.16 0.17 0.39 0.09 0.15 19 1 0.39 0.15 -0.18 0.14 0.16 -0.17 0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0776 1288.6025 1374.1628 Red. masses -- 1.9394 1.5768 3.9691 Frc consts -- 1.8028 1.5426 4.4159 IR Inten -- 51.9464 0.2367 58.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 3 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 4 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 5 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 6 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 7 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 8 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 11 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 13 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 14 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 15 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 16 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 17 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 18 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 19 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 40 41 42 A A A Frequencies -- 1498.5412 1519.3490 1641.8407 Red. masses -- 5.1542 5.5899 10.3553 Frc consts -- 6.8195 7.6028 16.4466 IR Inten -- 6.2327 78.3674 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 15 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 16 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 17 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 18 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1659.8162 2657.9122 2659.2232 Red. masses -- 11.3507 1.0841 1.0854 Frc consts -- 18.4244 4.5122 4.5220 IR Inten -- 2.6464 0.9172 325.3615 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 -0.03 -0.02 -0.03 0.07 -0.34 0.39 -0.06 0.30 -0.35 16 1 -0.03 -0.02 0.03 -0.07 0.34 0.40 0.06 -0.30 -0.36 17 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 0.03 -0.02 -0.03 0.06 0.30 -0.36 0.07 0.34 -0.40 19 1 0.03 -0.02 0.03 -0.06 -0.30 -0.35 -0.07 -0.34 -0.40 46 47 48 A A A Frequencies -- 2740.0916 2745.4512 2747.1940 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6442 4.6770 4.7537 IR Inten -- 266.3488 24.1525 4.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 8 1 -0.06 -0.03 0.00 -0.02 -0.01 0.00 0.55 0.32 0.00 9 1 0.06 -0.03 0.00 -0.01 0.01 0.00 -0.55 0.32 0.00 10 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 15 1 0.06 -0.29 0.39 -0.06 0.29 -0.38 0.01 -0.05 0.06 16 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 0.01 -0.05 -0.06 17 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 18 1 -0.06 -0.29 0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.07 19 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.07 49 50 51 A A A Frequencies -- 2753.8299 2758.2978 2767.5490 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8545 331.1378 81.5180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 16 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.033192670.424283008.03393 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52753 0.67583 0.59997 Zero-point vibrational energy 357594.3 (Joules/Mol) 85.46708 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.24 184.04 331.44 378.97 429.82 (Kelvin) 430.60 467.49 581.38 647.47 654.56 713.46 770.02 844.50 917.87 1146.06 1147.94 1186.42 1222.96 1258.38 1273.49 1295.17 1313.93 1376.17 1415.23 1479.73 1490.64 1514.14 1548.24 1635.88 1649.50 1705.96 1732.62 1739.63 1754.20 1773.12 1793.49 1807.21 1854.01 1977.11 2156.06 2186.00 2362.24 2388.10 3824.14 3826.02 3942.38 3950.09 3952.59 3962.14 3968.57 3981.88 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.357 30.035 22.335 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.977 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176808D-46 -46.752499 -107.651606 Total V=0 0.785651D+16 15.895230 36.600119 Vib (Bot) 0.240907D-60 -60.618150 -139.578448 Vib (Bot) 1 0.400580D+01 0.602689 1.387744 Vib (Bot) 2 0.159457D+01 0.202643 0.466603 Vib (Bot) 3 0.854860D+00 -0.068105 -0.156817 Vib (Bot) 4 0.736176D+00 -0.133018 -0.306286 Vib (Bot) 5 0.637042D+00 -0.195832 -0.450920 Vib (Bot) 6 0.635705D+00 -0.196744 -0.453020 Vib (Bot) 7 0.576836D+00 -0.238947 -0.550197 Vib (Bot) 8 0.439768D+00 -0.356777 -0.821508 Vib (Bot) 9 0.381065D+00 -0.419001 -0.964786 Vib (Bot) 10 0.375428D+00 -0.425474 -0.979690 Vib (Bot) 11 0.332649D+00 -0.478014 -1.100669 Vib (Bot) 12 0.297377D+00 -0.526692 -1.212754 Vib (Bot) 13 0.257805D+00 -0.588709 -1.355554 Vib (V=0) 0.107048D+03 2.029578 4.673277 Vib (V=0) 1 0.453689D+01 0.656758 1.512241 Vib (V=0) 2 0.217112D+01 0.336684 0.775244 Vib (V=0) 3 0.149035D+01 0.173287 0.399009 Vib (V=0) 4 0.138992D+01 0.142989 0.329245 Vib (V=0) 5 0.130983D+01 0.117214 0.269896 Vib (V=0) 6 0.130878D+01 0.116866 0.269093 Vib (V=0) 7 0.126337D+01 0.101532 0.233786 Vib (V=0) 8 0.116588D+01 0.066654 0.153476 Vib (V=0) 9 0.112866D+01 0.052562 0.121029 Vib (V=0) 10 0.112526D+01 0.051252 0.118011 Vib (V=0) 11 0.110055D+01 0.041608 0.095806 Vib (V=0) 12 0.108175D+01 0.034127 0.078580 Vib (V=0) 13 0.106255D+01 0.026350 0.060672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857308D+06 5.933137 13.661553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071897 0.000042157 -0.000008788 2 6 0.000063994 0.000027828 -0.000009962 3 6 -0.000008928 -0.000079457 0.000008031 4 6 -0.000074478 0.000038197 0.000000981 5 6 0.000074408 0.000034653 0.000001945 6 6 0.000009644 -0.000079493 0.000005390 7 1 0.000000100 0.000009419 -0.000000742 8 1 0.000008031 -0.000006479 -0.000001770 9 1 -0.000008084 -0.000006204 -0.000002867 10 1 0.000001131 0.000009393 -0.000002798 11 16 -0.000047955 -0.000016656 0.000007033 12 8 0.000002208 0.000012982 -0.000019155 13 8 -0.000007077 0.000010904 -0.000001661 14 6 0.000010797 0.000034247 0.000052684 15 1 -0.000005267 -0.000012945 -0.000019587 16 1 0.000000514 0.000007631 -0.000019247 17 6 0.000080252 -0.000024353 0.000027075 18 1 -0.000012108 0.000006995 -0.000009010 19 1 -0.000015285 -0.000008816 -0.000007552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080252 RMS 0.000031308 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051078 RMS 0.000012494 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01312 Eigenvalues --- 0.01596 0.02133 0.02618 0.02737 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05981 0.06200 0.06598 0.07698 0.07737 Eigenvalues --- 0.08941 0.09142 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15378 0.15467 0.16229 Eigenvalues --- 0.16736 0.21590 0.22424 0.24281 0.25033 Eigenvalues --- 0.25135 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28308 0.28530 0.36958 0.39100 0.46345 Eigenvalues --- 0.46753 0.51659 0.52345 0.53716 0.54441 Eigenvalues --- 0.68754 Angle between quadratic step and forces= 56.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025527 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68161 0.00003 0.00000 0.00027 0.00027 2.68187 R2 2.63306 -0.00005 0.00000 -0.00026 -0.00026 2.63280 R3 2.81676 -0.00001 0.00000 -0.00002 -0.00002 2.81674 R4 2.63305 -0.00005 0.00000 -0.00025 -0.00025 2.63280 R5 2.81679 -0.00001 0.00000 -0.00005 -0.00005 2.81674 R6 2.64978 0.00003 0.00000 0.00025 0.00025 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63794 -0.00005 0.00000 -0.00028 -0.00028 2.63767 R9 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R10 2.64979 0.00003 0.00000 0.00025 0.00025 2.65004 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.73333 0.00001 0.00000 0.00004 0.00004 2.73338 R14 2.73341 -0.00001 0.00000 -0.00004 -0.00004 2.73338 R15 3.36265 0.00002 0.00000 0.00013 0.00013 3.36278 R16 3.36305 -0.00004 0.00000 -0.00026 -0.00026 3.36278 R17 2.09736 0.00001 0.00000 0.00011 0.00011 2.09747 R18 2.09760 -0.00002 0.00000 -0.00013 -0.00013 2.09747 R19 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 R20 2.09736 0.00002 0.00000 0.00011 0.00011 2.09747 A1 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A2 2.01462 -0.00001 0.00000 -0.00010 -0.00010 2.01453 A3 2.17186 0.00001 0.00000 0.00011 0.00011 2.17197 A4 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09669 A5 2.01458 -0.00001 0.00000 -0.00005 -0.00005 2.01453 A6 2.17189 0.00001 0.00000 0.00008 0.00008 2.17197 A7 2.08389 0.00000 0.00000 0.00004 0.00004 2.08393 A8 2.10142 0.00001 0.00000 0.00017 0.00017 2.10158 A9 2.09788 -0.00001 0.00000 -0.00020 -0.00020 2.09768 A10 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08653 -0.00001 0.00000 -0.00019 -0.00019 2.08634 A12 2.09407 0.00001 0.00000 0.00021 0.00021 2.09428 A13 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09407 0.00001 0.00000 0.00020 0.00020 2.09428 A15 2.08653 -0.00001 0.00000 -0.00019 -0.00019 2.08634 A16 2.08390 0.00000 0.00000 0.00003 0.00003 2.08393 A17 2.10141 0.00001 0.00000 0.00017 0.00017 2.10158 A18 2.09788 -0.00001 0.00000 -0.00020 -0.00020 2.09768 A19 2.07450 0.00001 0.00000 0.00012 0.00012 2.07463 A20 1.90890 -0.00001 0.00000 -0.00023 -0.00023 1.90867 A21 1.90874 0.00000 0.00000 -0.00007 -0.00007 1.90867 A22 1.90852 0.00000 0.00000 0.00015 0.00015 1.90867 A23 1.90865 -0.00001 0.00000 0.00002 0.00002 1.90867 A24 1.72160 0.00000 0.00000 -0.00002 -0.00002 1.72158 A25 1.83705 0.00000 0.00000 0.00003 0.00003 1.83707 A26 1.94739 0.00000 0.00000 -0.00007 -0.00007 1.94732 A27 1.94717 0.00000 0.00000 0.00015 0.00015 1.94732 A28 1.95983 -0.00001 0.00000 -0.00043 -0.00043 1.95940 A29 1.95910 0.00001 0.00000 0.00029 0.00029 1.95940 A30 1.81670 0.00000 0.00000 0.00004 0.00004 1.81674 A31 1.83693 0.00001 0.00000 0.00014 0.00014 1.83707 A32 1.94738 0.00000 0.00000 -0.00006 -0.00006 1.94732 A33 1.94729 0.00000 0.00000 0.00003 0.00003 1.94732 A34 1.95917 0.00001 0.00000 0.00023 0.00023 1.95940 A35 1.95946 -0.00001 0.00000 -0.00007 -0.00007 1.95940 A36 1.81701 -0.00001 0.00000 -0.00027 -0.00027 1.81673 D1 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D2 3.14143 0.00000 0.00000 0.00017 0.00017 -3.14159 D3 3.14127 0.00000 0.00000 0.00032 0.00032 3.14159 D4 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D7 -3.14142 0.00000 0.00000 -0.00017 -0.00017 -3.14159 D8 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D9 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D10 2.12954 0.00001 0.00000 0.00004 0.00004 2.12959 D11 -2.12927 0.00000 0.00000 -0.00031 -0.00031 -2.12959 D12 -3.14146 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D13 -1.01220 0.00001 0.00000 0.00019 0.00019 -1.01201 D14 1.01217 0.00000 0.00000 -0.00016 -0.00016 1.01201 D15 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D16 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D17 -3.14140 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D18 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D19 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D20 2.13030 -0.00001 0.00000 -0.00071 -0.00071 2.12959 D21 -2.12897 -0.00001 0.00000 -0.00062 -0.00062 -2.12959 D22 -3.14141 0.00000 0.00000 -0.00018 -0.00018 3.14159 D23 -1.01128 -0.00001 0.00000 -0.00073 -0.00073 -1.01201 D24 1.01264 -0.00001 0.00000 -0.00063 -0.00063 1.01201 D25 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D26 3.14148 0.00000 0.00000 0.00012 0.00012 3.14159 D27 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D30 3.14149 0.00000 0.00000 0.00011 0.00011 3.14159 D31 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D32 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D33 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D34 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D35 -3.14146 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D36 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D37 1.99207 -0.00001 0.00000 -0.00017 -0.00017 1.99189 D38 -0.12999 -0.00001 0.00000 0.00014 0.00014 -0.12985 D39 -2.16973 0.00000 0.00000 0.00019 0.00019 -2.16954 D40 -1.99183 0.00000 0.00000 -0.00007 -0.00007 -1.99189 D41 2.16930 0.00001 0.00000 0.00024 0.00024 2.16954 D42 0.12956 0.00001 0.00000 0.00029 0.00029 0.12985 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -2.12205 0.00000 0.00000 0.00030 0.00030 -2.12175 D45 2.12139 0.00000 0.00000 0.00035 0.00035 2.12175 D46 -1.99234 0.00001 0.00000 0.00044 0.00044 -1.99189 D47 2.16925 0.00000 0.00000 0.00030 0.00030 2.16954 D48 0.12932 0.00001 0.00000 0.00054 0.00054 0.12985 D49 1.99157 0.00000 0.00000 0.00032 0.00032 1.99189 D50 -0.13003 0.00000 0.00000 0.00017 0.00017 -0.12985 D51 -2.16996 0.00000 0.00000 0.00042 0.00042 -2.16954 D52 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D53 -2.12176 0.00000 0.00000 0.00001 0.00001 -2.12175 D54 2.12149 0.00000 0.00000 0.00025 0.00025 2.12175 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-8.613392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.419 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3934 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,14) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3959 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4022 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4465 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7794 -DE/DX = 0.0 ! ! R16 R(11,17) 1.7796 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1321 -DE/DX = 0.0 ! ! A2 A(2,1,17) 115.4294 -DE/DX = 0.0 ! ! A3 A(6,1,17) 124.4385 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1333 -DE/DX = 0.0 ! ! A5 A(1,2,14) 115.4268 -DE/DX = 0.0 ! ! A6 A(3,2,14) 124.4399 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.398 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4025 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1995 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4692 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5494 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.9814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4689 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9816 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3985 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4019 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1996 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8603 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3717 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3629 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3503 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3578 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6404 -DE/DX = 0.0 ! ! A25 A(2,14,11) 105.2549 -DE/DX = 0.0 ! ! A26 A(2,14,15) 111.577 -DE/DX = 0.0 ! ! A27 A(2,14,16) 111.5648 -DE/DX = 0.0 ! ! A28 A(11,14,15) 112.2899 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2484 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0892 -DE/DX = 0.0 ! ! A31 A(1,17,11) 105.2485 -DE/DX = 0.0 ! ! A32 A(1,17,18) 111.5765 -DE/DX = 0.0 ! ! A33 A(1,17,19) 111.5713 -DE/DX = 0.0 ! ! A34 A(11,17,18) 112.2522 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2689 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.1069 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0103 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -180.0095 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 179.9815 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.0177 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0007 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0062 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.9903 -DE/DX = 0.0 ! ! D8 D(17,1,6,10) 0.0152 -DE/DX = 0.0 ! ! D9 D(2,1,17,11) 0.0164 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) 122.0138 -DE/DX = 0.0 ! ! D11 D(2,1,17,19) -121.9984 -DE/DX = 0.0 ! ! D12 D(6,1,17,11) -179.9922 -DE/DX = 0.0 ! ! D13 D(6,1,17,18) -57.9948 -DE/DX = 0.0 ! ! D14 D(6,1,17,19) 57.993 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.012 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0058 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) -179.9889 -DE/DX = 0.0 ! ! D18 D(14,2,3,7) 0.0048 -DE/DX = 0.0 ! ! D19 D(1,2,14,11) 0.0093 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 122.057 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -121.981 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) 180.0102 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -57.942 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 58.0199 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0042 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 179.9933 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) -179.998 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0005 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0054 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9939 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -180.0029 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0036 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0071 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9984 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9922 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0023 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) 114.137 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -7.4481 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -124.3166 -DE/DX = 0.0 ! ! D40 D(13,11,14,2) -114.1232 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 124.2918 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 7.4232 -DE/DX = 0.0 ! ! D43 D(17,11,14,2) 0.0006 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.5844 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.547 -DE/DX = 0.0 ! ! D46 D(12,11,17,1) -114.1526 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) 124.2888 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) 7.4092 -DE/DX = 0.0 ! ! D49 D(13,11,17,1) 114.1086 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) -7.45 -DE/DX = 0.0 ! ! D51 D(13,11,17,19) -124.3296 -DE/DX = 0.0 ! ! D52 D(14,11,17,1) -0.0093 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.5679 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:19:36 2017.