Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9120. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.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 -2.81799 -1.07067 0.065 C -1.58637 -1.39147 0.6364 C -0.53588 -0.45918 0.62355 C -0.72848 0.80045 0.02491 C -1.96892 1.10935 -0.55392 C -3.01071 0.18125 -0.53057 H -3.62879 -1.7977 0.07706 H -1.43692 -2.37049 1.08791 H -2.12072 2.07794 -1.02921 H -3.97008 0.428 -0.98148 C 0.35733 1.8362 0.00149 C 0.78846 -0.80216 1.20226 H 0.32938 2.45963 0.92104 H 0.28692 2.4939 -0.89072 H 0.88956 -0.2706 2.15658 H 0.88956 -1.87907 1.42319 S 2.08518 -0.29055 0.00737 O 1.70095 1.33588 -0.04321 O 1.80768 -0.9799 -1.24789 Add virtual bond connecting atoms O18 and C11 Dist= 2.71D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,12) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,13) 1.1113 estimate D2E/DX2 ! ! R14 R(11,14) 1.1107 estimate D2E/DX2 ! ! R15 R(11,18) 1.4344 estimate D2E/DX2 ! ! R16 R(12,15) 1.097 estimate D2E/DX2 ! ! R17 R(12,16) 1.104 estimate D2E/DX2 ! ! R18 R(17,18) 1.672 estimate D2E/DX2 ! ! R19 R(17,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0992 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.947 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9528 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2575 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8648 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8764 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6981 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.6626 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.6179 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5557 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6771 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7634 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4398 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9199 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.6398 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9474 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0233 estimate D2E/DX2 ! ! A19 A(4,11,13) 110.858 estimate D2E/DX2 ! ! A20 A(4,11,14) 112.0462 estimate D2E/DX2 ! ! A21 A(4,11,18) 115.9421 estimate D2E/DX2 ! ! A22 A(13,11,14) 109.3237 estimate D2E/DX2 ! ! A23 A(13,11,18) 104.1823 estimate D2E/DX2 ! ! A24 A(14,11,18) 103.9391 estimate D2E/DX2 ! ! A25 A(3,12,15) 108.0108 estimate D2E/DX2 ! ! A26 A(3,12,16) 112.6347 estimate D2E/DX2 ! ! A27 A(15,12,16) 106.8659 estimate D2E/DX2 ! ! A28 A(18,17,19) 112.9514 estimate D2E/DX2 ! ! A29 A(11,18,17) 123.6147 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3189 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2667 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9492 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.3637 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.6197 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.5691 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3122 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -178.627 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.2733 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 0.9585 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0716 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2088 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 178.261 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -2.4586 estimate D2E/DX2 ! ! D17 D(2,3,12,15) -105.9571 estimate D2E/DX2 ! ! D18 D(2,3,12,16) 11.825 estimate D2E/DX2 ! ! D19 D(4,3,12,15) 75.7267 estimate D2E/DX2 ! ! D20 D(4,3,12,16) -166.4911 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.452 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.2769 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.8494 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 1.4217 estimate D2E/DX2 ! ! D25 D(3,4,11,13) -87.5889 estimate D2E/DX2 ! ! D26 D(3,4,11,14) 149.9758 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 30.8963 estimate D2E/DX2 ! ! D28 D(5,4,11,13) 91.697 estimate D2E/DX2 ! ! D29 D(5,4,11,14) -30.7382 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -149.8178 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.4484 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 179.9932 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.2812 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.2772 estimate D2E/DX2 ! ! D35 D(4,11,18,17) -3.1458 estimate D2E/DX2 ! ! D36 D(13,11,18,17) 118.9499 estimate D2E/DX2 ! ! D37 D(14,11,18,17) -126.5693 estimate D2E/DX2 ! ! D38 D(19,17,18,11) 74.6944 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817990 -1.070670 0.065000 2 6 0 -1.586370 -1.391470 0.636400 3 6 0 -0.535880 -0.459180 0.623550 4 6 0 -0.728480 0.800450 0.024910 5 6 0 -1.968920 1.109350 -0.553920 6 6 0 -3.010710 0.181250 -0.530570 7 1 0 -3.628790 -1.797700 0.077060 8 1 0 -1.436920 -2.370490 1.087910 9 1 0 -2.120720 2.077940 -1.029210 10 1 0 -3.970080 0.428000 -0.981480 11 6 0 0.357330 1.836200 0.001490 12 6 0 0.788460 -0.802160 1.202260 13 1 0 0.329380 2.459630 0.921040 14 1 0 0.286920 2.493900 -0.890720 15 1 0 0.889560 -0.270600 2.156580 16 1 0 0.889560 -1.879070 1.423190 17 16 0 2.085180 -0.290550 0.007370 18 8 0 1.700950 1.335880 -0.043210 19 8 0 1.807680 -0.979900 -1.247890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.427741 1.404585 0.000000 4 C 2.805129 2.431956 1.407882 0.000000 5 C 2.420014 2.795945 2.429059 1.403266 0.000000 6 C 1.399696 2.421572 2.804804 2.429103 1.395436 7 H 1.089089 2.156238 3.414144 3.894214 3.406500 8 H 2.154816 1.088429 2.163472 3.418584 3.884317 9 H 3.405470 3.885433 3.417647 2.163673 1.089546 10 H 2.160658 3.407357 3.893191 3.414603 2.156777 11 C 4.305413 3.820855 2.540384 1.500770 2.499646 12 C 3.791034 2.511434 1.485401 2.501124 3.786975 13 H 4.806429 4.310695 3.058860 2.162174 3.046465 14 H 4.822865 4.575742 3.419166 2.176508 2.668188 15 H 4.331368 3.114085 2.101814 2.882572 4.173965 16 H 4.030399 2.643297 2.165038 3.428275 4.583724 17 S 4.965177 3.884325 2.697790 3.017826 4.325563 18 O 5.120938 4.325134 2.944523 2.488665 3.712154 19 O 4.809235 3.903782 3.043963 3.349892 4.371415 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.407003 2.480766 0.000000 9 H 2.153638 4.303335 4.973762 0.000000 10 H 1.088392 2.488117 4.304744 2.478853 0.000000 11 C 3.790203 5.394450 4.700626 2.694719 4.655721 12 C 4.289929 4.665755 2.724895 4.662377 5.378263 13 H 4.295857 5.874034 5.145651 3.154703 5.121763 14 H 4.043813 5.889585 5.527105 2.447230 4.732677 15 H 4.757841 5.203069 3.311209 4.972593 5.826797 16 H 4.824334 4.715313 2.401336 5.543824 5.892462 17 S 5.145879 5.909806 4.230710 4.936987 6.177403 18 O 4.875493 6.183843 4.986265 4.015969 5.819380 19 O 5.007964 5.655042 4.232863 4.983024 5.952787 11 12 13 14 15 11 C 0.000000 12 C 2.930642 0.000000 13 H 1.111314 3.305921 0.000000 14 H 1.110660 3.936511 1.812581 0.000000 15 H 3.060439 1.097043 3.048691 4.158326 0.000000 16 H 4.013444 1.103978 4.403439 4.983996 1.767777 17 S 2.740176 1.836026 3.388380 3.434162 2.459473 18 O 1.434445 2.637243 2.018365 2.014638 2.842219 19 O 3.405126 2.659631 4.326661 3.808880 3.596730 16 17 18 19 16 H 0.000000 17 S 2.440789 0.000000 18 O 3.625546 1.671965 0.000000 19 O 2.964139 1.458728 2.612562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822965 -0.913226 0.157073 2 6 0 1.608925 -1.421122 -0.306011 3 6 0 0.509306 -0.567228 -0.491919 4 6 0 0.634867 0.804836 -0.202424 5 6 0 1.858383 1.303345 0.270493 6 6 0 2.949056 0.450645 0.445354 7 1 0 3.672084 -1.580029 0.300196 8 1 0 1.511621 -2.484339 -0.517620 9 1 0 1.958673 2.362038 0.507605 10 1 0 3.894920 0.844565 0.812457 11 6 0 -0.505618 1.759846 -0.401322 12 6 0 -0.796131 -1.103206 -0.955576 13 1 0 -0.514377 2.154867 -1.440023 14 1 0 -0.468437 2.608419 0.314295 15 1 0 -0.928853 -0.812214 -2.004963 16 1 0 -0.839143 -2.205805 -0.921038 17 16 0 -2.115195 -0.398180 0.109316 18 8 0 -1.819884 1.213829 -0.221870 19 8 0 -1.796851 -0.763827 1.485124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722736 0.7882703 0.6594564 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 344.5651744936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767754763247E-01 A.U. after 22 cycles NFock= 21 Conv=0.43D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16041 -1.10372 -1.06655 -1.00082 -0.98206 Alpha occ. eigenvalues -- -0.91992 -0.86476 -0.80858 -0.78439 -0.70496 Alpha occ. eigenvalues -- -0.64916 -0.61426 -0.60528 -0.57975 -0.56793 Alpha occ. eigenvalues -- -0.54834 -0.52750 -0.52688 -0.51472 -0.49032 Alpha occ. eigenvalues -- -0.47717 -0.46823 -0.44777 -0.43995 -0.40682 Alpha occ. eigenvalues -- -0.39811 -0.35936 -0.35150 -0.32359 Alpha virt. eigenvalues -- 0.00059 0.00466 0.01197 0.02968 0.05371 Alpha virt. eigenvalues -- 0.08990 0.11522 0.12334 0.13812 0.16042 Alpha virt. eigenvalues -- 0.16998 0.17434 0.17874 0.18159 0.18853 Alpha virt. eigenvalues -- 0.19300 0.20026 0.20255 0.20941 0.21217 Alpha virt. eigenvalues -- 0.21704 0.22056 0.22276 0.22379 0.22712 Alpha virt. eigenvalues -- 0.23780 0.24202 0.27464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110703 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194989 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901996 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164753 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854437 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852854 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850017 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010932 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.612284 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860780 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853541 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.806248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810307 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.772525 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.586020 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.674894 Mulliken charges: 1 1 C -0.110703 2 C -0.194989 3 C 0.098004 4 C -0.111763 5 C -0.124767 6 C -0.164753 7 H 0.145563 8 H 0.153812 9 H 0.147146 10 H 0.149983 11 C -0.010932 12 C -0.612284 13 H 0.139220 14 H 0.146459 15 H 0.193752 16 H 0.189693 17 S 1.227475 18 O -0.586020 19 O -0.674894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034860 2 C -0.041177 3 C 0.098004 4 C -0.111763 5 C 0.022378 6 C -0.014771 11 C 0.274747 12 C -0.228839 17 S 1.227475 18 O -0.586020 19 O -0.674894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6703 Y= 0.1682 Z= -3.7655 Tot= 3.8284 N-N= 3.445651744936D+02 E-N=-6.174396757196D+02 KE=-3.445857736719D+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 -0.000118987 0.000076707 0.000174049 2 6 -0.000197370 0.000082911 0.000018597 3 6 -0.001963868 -0.001173272 -0.003845553 4 6 -0.000049000 0.000002636 -0.000146581 5 6 -0.000031621 -0.000010005 0.000079280 6 6 -0.000054010 0.000013611 0.000072985 7 1 -0.000003102 0.000005337 0.000003101 8 1 0.000005267 -0.000003386 -0.000038955 9 1 0.000001116 -0.000000759 -0.000012295 10 1 0.000007549 -0.000002740 -0.000004647 11 6 0.000255574 0.000031722 -0.000183670 12 6 -0.004386389 -0.001503574 -0.002720679 13 1 0.000006234 -0.000090320 -0.000218483 14 1 0.000060518 -0.000154796 0.000131228 15 1 0.006294594 0.001833063 0.004051359 16 1 0.000593787 0.000079705 -0.000022457 17 16 0.000165785 0.000489097 0.002201681 18 8 -0.000337716 0.000161386 0.000149357 19 8 -0.000248358 0.000162676 0.000311686 ------------------------------------------------------------------- Cartesian Forces: Max 0.006294594 RMS 0.001417191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010261356 RMS 0.001702167 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00756 0.00959 0.01236 0.01510 0.01667 Eigenvalues --- 0.01693 0.02010 0.02078 0.02087 0.02095 Eigenvalues --- 0.02118 0.02121 0.02133 0.05550 0.05682 Eigenvalues --- 0.06936 0.12348 0.14326 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22169 0.22487 0.24477 0.24989 0.24998 Eigenvalues --- 0.25000 0.25000 0.32297 0.32461 0.32530 Eigenvalues --- 0.33246 0.33958 0.34011 0.34865 0.34918 Eigenvalues --- 0.34995 0.34999 0.39488 0.40357 0.41300 Eigenvalues --- 0.41504 0.44721 0.45301 0.45802 0.46260 Eigenvalues --- 0.92145 RFO step: Lambda=-5.49177509D-03 EMin= 7.55764802D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.21213104 RMS(Int)= 0.01145132 Iteration 2 RMS(Cart)= 0.02054613 RMS(Int)= 0.00031792 Iteration 3 RMS(Cart)= 0.00021683 RMS(Int)= 0.00030840 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00030840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00004 0.00000 0.00010 0.00014 2.63649 R2 2.64504 0.00003 0.00000 0.00008 0.00007 2.64511 R3 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R4 2.65428 0.00008 0.00000 0.00021 0.00024 2.65452 R5 2.05683 -0.00001 0.00000 -0.00003 -0.00003 2.05680 R6 2.66051 -0.00048 0.00000 -0.00106 -0.00106 2.65945 R7 2.80700 0.00265 0.00000 0.00767 0.00767 2.81467 R8 2.65179 0.00003 0.00000 0.00003 -0.00001 2.65178 R9 2.83604 0.00031 0.00000 0.00093 0.00093 2.83697 R10 2.63699 0.00008 0.00000 0.00015 0.00011 2.63710 R11 2.05894 0.00000 0.00000 0.00001 0.00001 2.05896 R12 2.05676 -0.00001 0.00000 -0.00002 -0.00002 2.05675 R13 2.10008 -0.00023 0.00000 -0.00070 -0.00070 2.09938 R14 2.09884 -0.00020 0.00000 -0.00061 -0.00061 2.09824 R15 2.71071 -0.00076 0.00000 -0.00186 -0.00186 2.70885 R16 2.07311 0.00499 0.00000 0.01445 0.01445 2.08756 R17 2.08622 -0.00003 0.00000 -0.00008 -0.00008 2.08613 R18 3.15956 -0.00058 0.00000 -0.00144 -0.00144 3.15811 R19 2.75660 -0.00030 0.00000 -0.00032 -0.00032 2.75628 A1 2.09613 -0.00006 0.00000 -0.00016 -0.00020 2.09592 A2 2.09347 0.00003 0.00000 0.00006 0.00002 2.09349 A3 2.09357 0.00003 0.00000 0.00001 -0.00004 2.09353 A4 2.09889 -0.00012 0.00000 -0.00037 -0.00038 2.09851 A5 2.09204 0.00005 0.00000 0.00007 -0.00001 2.09203 A6 2.09224 0.00007 0.00000 0.00019 0.00011 2.09235 A7 2.08913 0.00024 0.00000 0.00064 0.00030 2.08943 A8 2.10596 0.00087 0.00000 0.00299 0.00263 2.10859 A9 2.08773 -0.00114 0.00000 -0.00487 -0.00522 2.08251 A10 2.08664 -0.00006 0.00000 -0.00024 -0.00031 2.08633 A11 2.12367 -0.00008 0.00000 -0.00036 -0.00034 2.12332 A12 2.07281 0.00014 0.00000 0.00051 0.00053 2.07334 A13 2.10207 -0.00001 0.00000 -0.00009 -0.00027 2.10180 A14 2.09300 0.00001 0.00000 0.00009 0.00006 2.09305 A15 2.08811 0.00001 0.00000 0.00009 0.00006 2.08816 A16 2.09348 0.00002 0.00000 0.00009 0.00002 2.09350 A17 2.09488 -0.00001 0.00000 -0.00002 0.00001 2.09489 A18 2.09480 -0.00001 0.00000 -0.00003 0.00000 2.09480 A19 1.93484 0.00070 0.00000 -0.00089 -0.00093 1.93391 A20 1.95557 -0.00107 0.00000 -0.00075 -0.00086 1.95472 A21 2.02357 0.00091 0.00000 0.00432 0.00424 2.02782 A22 1.90806 0.00004 0.00000 -0.00079 -0.00072 1.90734 A23 1.81832 -0.00235 0.00000 -0.02239 -0.02238 1.79594 A24 1.81408 0.00171 0.00000 0.02001 0.01996 1.83404 A25 1.88514 0.01026 0.00000 0.07373 0.07266 1.95781 A26 1.96585 0.00013 0.00000 0.01150 0.01046 1.97630 A27 1.86516 -0.00216 0.00000 0.00944 0.00758 1.87274 A28 1.97137 -0.00027 0.00000 -0.00105 -0.00105 1.97032 A29 2.15748 -0.00062 0.00000 -0.00242 -0.00242 2.15506 D1 0.00557 0.00029 0.00000 0.01152 0.01154 0.01711 D2 -3.12879 0.00079 0.00000 0.03059 0.03063 -3.09817 D3 3.14071 -0.00016 0.00000 -0.00546 -0.00546 3.13525 D4 0.00635 0.00035 0.00000 0.01361 0.01363 0.01998 D5 0.00107 -0.00044 0.00000 -0.01596 -0.01596 -0.01490 D6 3.13495 -0.00026 0.00000 -0.01004 -0.01005 3.12490 D7 -3.13407 0.00000 0.00000 0.00102 0.00103 -3.13304 D8 -0.00019 0.00018 0.00000 0.00694 0.00695 0.00676 D9 -0.00545 0.00049 0.00000 0.01635 0.01634 0.01089 D10 -3.11763 0.00161 0.00000 0.06558 0.06568 -3.05195 D11 3.12891 -0.00002 0.00000 -0.00273 -0.00276 3.12615 D12 0.01673 0.00110 0.00000 0.04650 0.04659 0.06332 D13 -0.00125 -0.00111 0.00000 -0.03956 -0.03957 -0.04082 D14 3.12778 -0.00127 0.00000 -0.04804 -0.04806 3.07972 D15 3.11124 -0.00218 0.00000 -0.08814 -0.08804 3.02320 D16 -0.04291 -0.00234 0.00000 -0.09662 -0.09653 -0.13945 D17 -1.84930 -0.00347 0.00000 -0.11807 -0.11876 -1.96806 D18 0.20639 0.00055 0.00000 -0.05232 -0.05159 0.15479 D19 1.32168 -0.00237 0.00000 -0.06898 -0.06970 1.25198 D20 -2.90582 0.00164 0.00000 -0.00322 -0.00253 -2.90835 D21 0.00789 0.00096 0.00000 0.03538 0.03539 0.04328 D22 -3.12897 0.00031 0.00000 0.01075 0.01075 -3.11822 D23 -3.12151 0.00112 0.00000 0.04362 0.04365 -3.07786 D24 0.02481 0.00047 0.00000 0.01899 0.01900 0.04382 D25 -1.52871 -0.00152 0.00000 -0.15394 -0.15394 -1.68265 D26 2.61757 -0.00132 0.00000 -0.15175 -0.15174 2.46583 D27 0.53924 -0.00343 0.00000 -0.18100 -0.18100 0.35825 D28 1.60042 -0.00168 0.00000 -0.16237 -0.16237 1.43804 D29 -0.53648 -0.00148 0.00000 -0.16018 -0.16018 -0.69666 D30 -2.61481 -0.00360 0.00000 -0.18942 -0.18943 -2.80425 D31 -0.00783 -0.00019 0.00000 -0.00764 -0.00765 -0.01548 D32 3.14147 -0.00036 0.00000 -0.01356 -0.01356 3.12791 D33 3.12905 0.00046 0.00000 0.01692 0.01692 -3.13721 D34 -0.00484 0.00029 0.00000 0.01100 0.01101 0.00617 D35 -0.05491 -0.00205 0.00000 -0.11887 -0.11882 -0.17373 D36 2.07607 -0.00234 0.00000 -0.13379 -0.13369 1.94237 D37 -2.20905 -0.00254 0.00000 -0.13553 -0.13567 -2.34472 D38 1.30366 -0.00075 0.00000 -0.03380 -0.03380 1.26986 Item Value Threshold Converged? Maximum Force 0.010261 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 1.207292 0.001800 NO RMS Displacement 0.221257 0.001200 NO Predicted change in Energy=-3.531904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847624 -1.047739 0.092329 2 6 0 -1.585842 -1.391400 0.578438 3 6 0 -0.527564 -0.469992 0.513051 4 6 0 -0.748066 0.807992 -0.033474 5 6 0 -2.011525 1.129958 -0.552275 6 6 0 -3.059415 0.211047 -0.482004 7 1 0 -3.663275 -1.767847 0.139976 8 1 0 -1.414854 -2.385485 0.987332 9 1 0 -2.182991 2.109883 -0.996651 10 1 0 -4.040150 0.472376 -0.874999 11 6 0 0.329577 1.853014 -0.053531 12 6 0 0.850257 -0.860244 0.922685 13 1 0 0.227142 2.542119 0.811822 14 1 0 0.320057 2.442224 -0.994590 15 1 0 1.180011 -0.330478 1.834247 16 1 0 0.957520 -1.942038 1.114744 17 16 0 2.060935 -0.199121 0.477169 18 8 0 1.675392 1.376359 0.074510 19 8 0 1.810576 -1.139817 -0.609018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395170 0.000000 3 C 2.427649 1.404713 0.000000 4 C 2.804944 2.431795 1.407321 0.000000 5 C 2.420111 2.795883 2.428353 1.403263 0.000000 6 C 1.399734 2.421526 2.804321 2.428962 1.395495 7 H 1.089087 2.156314 3.414131 3.894030 3.406575 8 H 2.154860 1.088410 2.163640 3.418325 3.883908 9 H 3.405612 3.885418 3.416928 2.163710 1.089553 10 H 2.160692 3.407311 3.892685 3.414472 2.156822 11 C 4.304678 3.820266 2.540092 1.501262 2.500463 12 C 3.794598 2.516984 1.489459 2.500378 3.784998 13 H 4.781102 4.337504 3.119560 2.161655 2.977682 14 H 4.836884 4.561090 3.387100 2.176085 2.711819 15 H 4.446413 3.217538 2.163524 2.915815 4.244321 16 H 4.040325 2.656975 2.175875 3.433671 4.585994 17 S 4.996220 3.838068 2.602881 3.027461 4.405808 18 O 5.131690 4.306980 2.907636 2.491556 3.747924 19 O 4.711602 3.606799 2.678545 3.266781 4.445622 6 7 8 9 10 6 C 0.000000 7 H 2.160446 0.000000 8 H 3.406685 2.480904 0.000000 9 H 2.153732 4.303481 4.973385 0.000000 10 H 1.088384 2.488133 4.304395 2.478965 0.000000 11 C 3.790107 5.393602 4.700140 2.696007 4.655693 12 C 4.290262 4.669941 2.731532 4.658981 5.378068 13 H 4.231942 5.844871 5.196945 3.044034 5.033783 14 H 4.081878 5.905833 5.499519 2.525016 4.786021 15 H 4.861172 5.328602 3.416672 5.027836 5.935879 16 H 4.829197 4.725703 2.416825 5.544265 5.896200 17 S 5.225537 5.944845 4.137822 5.051194 6.285101 18 O 4.907754 6.196102 4.953215 4.070941 5.863972 19 O 5.055469 5.560437 3.808336 5.163273 6.074611 11 12 13 14 15 11 C 0.000000 12 C 2.930167 0.000000 13 H 1.110943 3.460728 0.000000 14 H 1.110339 3.855303 1.811556 0.000000 15 H 3.009083 1.104688 3.194546 4.053359 0.000000 16 H 4.020150 1.103934 4.553337 4.906874 1.778852 17 S 2.736878 1.449590 3.314994 3.489046 1.623251 18 O 1.433462 2.530345 2.000013 2.028787 2.501074 19 O 3.385109 1.829341 4.252375 3.898888 2.649941 16 17 18 19 16 H 0.000000 17 S 2.159117 0.000000 18 O 3.550942 1.671202 0.000000 19 O 2.083895 1.458558 2.610867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812615 -0.992037 -0.001893 2 6 0 1.523900 -1.450960 -0.275941 3 6 0 0.445546 -0.551490 -0.312341 4 6 0 0.671929 0.818607 -0.084003 5 6 0 1.966046 1.263655 0.226385 6 6 0 3.033529 0.365404 0.258502 7 1 0 3.644328 -1.694377 0.031016 8 1 0 1.349823 -2.513088 -0.437858 9 1 0 2.144333 2.319860 0.425810 10 1 0 4.036784 0.719832 0.487498 11 6 0 -0.434034 1.828292 -0.189691 12 6 0 -0.950062 -1.040333 -0.490667 13 1 0 -0.434765 2.309376 -1.191066 14 1 0 -0.358147 2.611752 0.593433 15 1 0 -1.379765 -0.730325 -1.459989 16 1 0 -1.037864 -2.139040 -0.429000 17 16 0 -2.136418 -0.312190 -0.086096 18 8 0 -1.769036 1.318115 -0.078782 19 8 0 -1.755820 -0.985088 1.150732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1529071 0.8176163 0.6423283 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 349.3969714374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 -0.025800 -0.007872 0.015522 Ang= -3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147234873881 A.U. after 19 cycles NFock= 18 Conv=0.77D-08 -V/T= 1.0042 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 -0.000147494 0.000651059 -0.000745143 2 6 0.002404066 -0.000272343 0.000601498 3 6 -0.012019041 -0.003725948 -0.010714862 4 6 0.000015449 0.000000191 -0.000041854 5 6 0.000038471 0.001336847 0.003289093 6 6 -0.000313366 -0.000528154 0.000468132 7 1 0.000007276 0.000082953 0.000340949 8 1 0.000104836 -0.000076538 0.000057144 9 1 0.000311900 -0.000274914 -0.000505912 10 1 0.000133095 -0.000140389 -0.000318484 11 6 0.003443832 0.000115181 -0.000559909 12 6 -0.268997251 -0.079106989 0.193415594 13 1 -0.002458047 0.001438803 -0.000325478 14 1 0.001396237 -0.001403077 -0.000003479 15 1 -0.036272142 0.005359757 0.099537195 16 1 -0.011426535 -0.021851167 0.002552439 17 16 0.239538261 0.111041168 -0.154876718 18 8 -0.002300695 0.014231483 0.000441466 19 8 0.086541147 -0.026877922 -0.132611670 ------------------------------------------------------------------- Cartesian Forces: Max 0.268997251 RMS 0.065949665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 1.260280827 RMS 0.279630663 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 2.24D-01 DEPred=-3.53D-03 R=-6.34D+01 Trust test=-6.34D+01 RLast= 5.30D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98522. Iteration 1 RMS(Cart)= 0.21261700 RMS(Int)= 0.01112222 Iteration 2 RMS(Cart)= 0.01884874 RMS(Int)= 0.00007043 Iteration 3 RMS(Cart)= 0.00017315 RMS(Int)= 0.00000448 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63649 -0.06376 -0.00013 0.00000 -0.00014 2.63635 R2 2.64511 -0.10004 -0.00007 0.00000 -0.00007 2.64504 R3 2.05808 -0.00005 0.00000 0.00000 0.00000 2.05808 R4 2.65452 0.03236 -0.00024 0.00000 -0.00024 2.65428 R5 2.05680 0.00011 0.00003 0.00000 0.00003 2.05683 R6 2.65945 0.24772 0.00104 0.00000 0.00104 2.66050 R7 2.81467 -0.18664 -0.00755 0.00000 -0.00755 2.80711 R8 2.65178 0.06424 0.00001 0.00000 0.00001 2.65179 R9 2.83697 0.30657 -0.00092 0.00000 -0.00092 2.83606 R10 2.63710 -0.03439 -0.00011 0.00000 -0.00011 2.63699 R11 2.05896 -0.00009 -0.00001 0.00000 -0.00001 2.05894 R12 2.05675 -0.00004 0.00001 0.00000 0.00001 2.05676 R13 2.09938 0.00087 0.00069 0.00000 0.00069 2.10007 R14 2.09824 -0.00075 0.00060 0.00000 0.00060 2.09883 R15 2.70885 0.24562 0.00183 0.00000 0.00183 2.71068 R16 2.08756 0.07388 -0.01423 0.00000 -0.01423 2.07332 R17 2.08613 0.02075 0.00008 0.00000 0.00008 2.08621 R18 3.15811 -0.07338 0.00142 0.00000 0.00142 3.15953 R19 2.75628 0.10124 0.00032 0.00000 0.00032 2.75659 A1 2.09592 -0.03214 0.00020 0.00000 0.00020 2.09612 A2 2.09349 0.01607 -0.00002 0.00000 -0.00002 2.09347 A3 2.09353 0.01695 0.00004 0.00000 0.00004 2.09357 A4 2.09851 0.10114 0.00038 0.00000 0.00038 2.09888 A5 2.09203 -0.04810 0.00001 0.00000 0.00001 2.09204 A6 2.09235 -0.05188 -0.00011 0.00000 -0.00011 2.09224 A7 2.08943 -0.01638 -0.00030 0.00000 -0.00029 2.08914 A8 2.10859 -0.38742 -0.00259 0.00000 -0.00259 2.10600 A9 2.08251 0.41278 0.00514 0.00000 0.00515 2.08765 A10 2.08633 -0.21043 0.00030 0.00000 0.00030 2.08664 A11 2.12332 0.84709 0.00034 0.00000 0.00034 2.12366 A12 2.07334 -0.63789 -0.00052 0.00000 -0.00052 2.07282 A13 2.10180 0.16563 0.00027 0.00000 0.00027 2.10207 A14 2.09305 -0.08297 -0.00006 0.00000 -0.00005 2.09300 A15 2.08816 -0.08180 -0.00006 0.00000 -0.00005 2.08811 A16 2.09350 -0.00384 -0.00002 0.00000 -0.00002 2.09348 A17 2.09489 0.00193 -0.00001 0.00000 -0.00001 2.09488 A18 2.09480 0.00190 0.00000 0.00000 0.00000 2.09480 A19 1.93391 -0.39599 0.00091 0.00000 0.00091 1.93482 A20 1.95472 -0.17565 0.00085 0.00000 0.00085 1.95556 A21 2.02782 1.26028 -0.00418 0.00000 -0.00418 2.02363 A22 1.90734 0.08020 0.00071 0.00000 0.00070 1.90805 A23 1.79594 -0.13771 0.02205 0.00000 0.02205 1.81799 A24 1.83404 -0.65997 -0.01966 0.00000 -0.01966 1.81438 A25 1.95781 -0.07689 -0.07159 0.00000 -0.07158 1.88623 A26 1.97630 -0.02497 -0.01030 0.00000 -0.01029 1.96601 A27 1.87274 0.00534 -0.00747 0.00000 -0.00744 1.86530 A28 1.97032 -0.07787 0.00104 0.00000 0.00104 1.97136 A29 2.15506 1.21046 0.00238 0.00000 0.00238 2.15745 D1 0.01711 -0.03140 -0.01137 0.00000 -0.01137 0.00574 D2 -3.09817 -0.08181 -0.03018 0.00000 -0.03018 -3.12834 D3 3.13525 0.01272 0.00538 0.00000 0.00538 3.14063 D4 0.01998 -0.03770 -0.01343 0.00000 -0.01343 0.00655 D5 -0.01490 0.03413 0.01573 0.00000 0.01573 0.00083 D6 3.12490 0.02882 0.00990 0.00000 0.00990 3.13481 D7 -3.13304 -0.00997 -0.00102 0.00000 -0.00102 -3.13406 D8 0.00676 -0.01528 -0.00684 0.00000 -0.00684 -0.00008 D9 0.01089 -0.03376 -0.01609 0.00000 -0.01609 -0.00521 D10 -3.05195 -0.18557 -0.06471 0.00000 -0.06471 -3.11666 D11 3.12615 0.01673 0.00272 0.00000 0.00272 3.12887 D12 0.06332 -0.13509 -0.04590 0.00000 -0.04590 0.01742 D13 -0.04082 0.10231 0.03899 0.00000 0.03899 -0.00183 D14 3.07972 0.02499 0.04735 0.00000 0.04735 3.12707 D15 3.02320 0.21585 0.08674 0.00000 0.08674 3.10994 D16 -0.13945 0.13853 0.09511 0.00000 0.09511 -0.04434 D17 -1.96806 0.13174 0.11700 0.00000 0.11701 -1.85105 D18 0.15479 0.06215 0.05083 0.00000 0.05082 0.20561 D19 1.25198 -0.00052 0.06867 0.00000 0.06868 1.32066 D20 -2.90835 -0.07011 0.00250 0.00000 0.00249 -2.90587 D21 0.04328 -0.09671 -0.03487 0.00000 -0.03487 0.00841 D22 -3.11822 -0.04741 -0.01059 0.00000 -0.01059 -3.12881 D23 -3.07786 -0.03946 -0.04300 0.00000 -0.04300 -3.12087 D24 0.04382 0.00984 -0.01872 0.00000 -0.01872 0.02509 D25 -1.68265 0.06658 0.15166 0.00000 0.15166 -1.53099 D26 2.46583 0.37150 0.14950 0.00000 0.14950 2.61533 D27 0.35825 0.44422 0.17832 0.00000 0.17832 0.53657 D28 1.43804 -0.00535 0.15997 0.00000 0.15998 1.59802 D29 -0.69666 0.29957 0.15781 0.00000 0.15781 -0.53885 D30 -2.80425 0.37230 0.18663 0.00000 0.18663 -2.61761 D31 -0.01548 0.02637 0.00754 0.00000 0.00754 -0.00794 D32 3.12791 0.03167 0.01336 0.00000 0.01336 3.14127 D33 -3.13721 -0.02277 -0.01667 0.00000 -0.01667 3.12930 D34 0.00617 -0.01746 -0.01085 0.00000 -0.01085 -0.00468 D35 -0.17373 0.30684 0.11706 0.00000 0.11706 -0.05666 D36 1.94237 0.42711 0.13172 0.00000 0.13172 2.07409 D37 -2.34472 0.21388 0.13366 0.00000 0.13367 -2.21105 D38 1.26986 0.30839 0.03330 0.00000 0.03330 1.30316 Item Value Threshold Converged? Maximum Force 1.260281 0.000450 NO RMS Force 0.279631 0.000300 NO Maximum Displacement 1.190138 0.001800 NO RMS Displacement 0.218027 0.001200 NO Predicted change in Energy=-2.406646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.818506 -1.070307 0.065305 2 6 0 -1.586398 -1.391442 0.635465 3 6 0 -0.535794 -0.459288 0.621900 4 6 0 -0.728863 0.800643 0.024063 5 6 0 -1.969665 1.109726 -0.553892 6 6 0 -3.011539 0.181735 -0.529908 7 1 0 -3.629372 -1.797255 0.077845 8 1 0 -1.436579 -2.370706 1.086322 9 1 0 -2.121794 2.078503 -1.028697 10 1 0 -3.971250 0.428697 -0.979975 11 6 0 0.356784 1.836577 0.000738 12 6 0 0.789483 -0.802995 1.198182 13 1 0 0.327678 2.460982 0.919584 14 1 0 0.287218 2.493313 -0.892242 15 1 0 0.893997 -0.271405 2.152248 16 1 0 0.890710 -1.879984 1.418666 17 16 0 2.085213 -0.289604 0.014375 18 8 0 1.700580 1.336549 -0.041406 19 8 0 1.808258 -0.982928 -1.238812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395099 0.000000 3 C 2.427739 1.404587 0.000000 4 C 2.805131 2.431957 1.407874 0.000000 5 C 2.420017 2.795945 2.429049 1.403266 0.000000 6 C 1.399696 2.421572 2.804797 2.429103 1.395437 7 H 1.089089 2.156240 3.414144 3.894216 3.406502 8 H 2.154817 1.088428 2.163474 3.418583 3.884314 9 H 3.405474 3.885435 3.417638 2.163674 1.089546 10 H 2.160658 3.407356 3.893184 3.414603 2.156778 11 C 4.305416 3.820855 2.540380 1.500777 2.499658 12 C 3.791102 2.511520 1.485461 2.501116 3.786973 13 H 4.806066 4.311100 3.059767 2.162166 3.045458 14 H 4.823049 4.575548 3.418746 2.176503 2.668766 15 H 4.333157 3.115681 2.102752 2.883076 4.175078 16 H 4.030563 2.643509 2.165208 3.428365 4.583786 17 S 4.965738 3.883366 2.695841 3.017906 4.327019 18 O 5.121179 4.324848 2.943870 2.488709 3.712787 19 O 4.807837 3.899165 3.038260 3.348576 4.372759 6 7 8 9 10 6 C 0.000000 7 H 2.160436 0.000000 8 H 3.407001 2.480769 0.000000 9 H 2.153640 4.303339 4.973760 0.000000 10 H 1.088391 2.488117 4.304742 2.478855 0.000000 11 C 3.790209 5.394452 4.700624 2.694738 4.655728 12 C 4.289960 4.665832 2.724993 4.662355 5.378291 13 H 4.294923 5.873615 5.146418 3.153094 5.120478 14 H 4.044314 5.889797 5.526741 2.448269 4.733379 15 H 4.759465 5.205020 3.312830 4.973476 5.828515 16 H 4.824435 4.715483 2.401569 5.543859 5.892550 17 S 5.147358 5.910459 4.228839 4.939113 6.179437 18 O 4.876094 6.184119 4.985707 4.016936 5.820203 19 O 5.008935 5.653718 4.226244 4.986162 5.955031 11 12 13 14 15 11 C 0.000000 12 C 2.930603 0.000000 13 H 1.111308 3.308236 0.000000 14 H 1.110655 3.935452 1.812566 0.000000 15 H 3.059604 1.097156 3.050593 4.157013 0.000000 16 H 4.013529 1.103977 4.405686 4.982992 1.767959 17 S 2.740128 1.828630 3.387338 3.435020 2.447413 18 O 1.434431 2.635208 2.018095 2.014849 2.836936 19 O 3.404830 2.647493 4.325657 3.810239 3.583493 16 17 18 19 16 H 0.000000 17 S 2.434785 0.000000 18 O 3.624056 1.671953 0.000000 19 O 2.951066 1.458725 2.612537 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822869 -0.914832 0.154227 2 6 0 1.607372 -1.421638 -0.306224 3 6 0 0.508075 -0.566778 -0.489593 4 6 0 0.635527 0.805187 -0.200499 5 6 0 1.860390 1.302526 0.270160 6 6 0 2.950700 0.448863 0.442580 7 1 0 3.671713 -1.582388 0.295463 8 1 0 1.508614 -2.484789 -0.517489 9 1 0 1.962126 2.361119 0.507101 10 1 0 3.897669 0.841910 0.807762 11 6 0 -0.504317 1.761340 -0.397626 12 6 0 -0.799263 -1.101726 -0.949257 13 1 0 -0.513009 2.158007 -1.435695 14 1 0 -0.466337 2.608756 0.319310 15 1 0 -0.936525 -0.810244 -1.998042 16 1 0 -0.843209 -2.204287 -0.914707 17 16 0 -2.115556 -0.396927 0.106450 18 8 0 -1.818978 1.215950 -0.219272 19 8 0 -1.796055 -0.767813 1.480583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752201 0.7887608 0.6591504 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 344.6284707086 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000555 -0.000170 0.000297 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 0.025247 0.007708 -0.015225 Ang= 3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768242319571E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.000119033 0.000086245 0.000159559 2 6 -0.000142639 0.000083680 0.000039037 3 6 -0.002134069 -0.001184147 -0.003919036 4 6 -0.000036275 -0.000006933 -0.000139596 5 6 -0.000038123 0.000007271 0.000122722 6 6 -0.000052903 0.000006745 0.000080246 7 1 -0.000003020 0.000005858 0.000008035 8 1 0.000004940 -0.000004972 -0.000036158 9 1 0.000006746 -0.000004498 -0.000019719 10 1 0.000008100 -0.000004344 -0.000009607 11 6 0.000305716 0.000044390 -0.000181075 12 6 -0.005300826 -0.001461634 -0.000663265 13 1 -0.000033774 -0.000066945 -0.000218279 14 1 0.000075323 -0.000171671 0.000128501 15 1 0.005720928 0.001702835 0.004607854 16 1 0.000418788 -0.000166346 0.000058361 17 16 0.001550661 0.000736069 0.000274758 18 8 -0.000415820 0.000276922 0.000200777 19 8 0.000185279 0.000121475 -0.000493115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005720928 RMS 0.001408120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009415934 RMS 0.001875615 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00921 0.00998 0.01470 0.01576 0.01667 Eigenvalues --- 0.01839 0.02076 0.02085 0.02094 0.02118 Eigenvalues --- 0.02120 0.02133 0.04874 0.05132 0.06505 Eigenvalues --- 0.08337 0.12348 0.13430 0.15191 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.22000 Eigenvalues --- 0.22471 0.23345 0.24478 0.24965 0.24998 Eigenvalues --- 0.25000 0.32165 0.32459 0.32529 0.33243 Eigenvalues --- 0.33338 0.33956 0.34865 0.34918 0.34995 Eigenvalues --- 0.34999 0.39479 0.40055 0.41064 0.41495 Eigenvalues --- 0.44677 0.45298 0.45802 0.46260 0.92001 Eigenvalues --- 4.00785 RFO step: Lambda=-2.77141629D-03 EMin= 9.20606747D-03 Quartic linear search produced a step of 0.24379. Iteration 1 RMS(Cart)= 0.09926577 RMS(Int)= 0.00500453 Iteration 2 RMS(Cart)= 0.00798510 RMS(Int)= 0.00059327 Iteration 3 RMS(Cart)= 0.00005950 RMS(Int)= 0.00059213 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00059213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 -0.00028 0.00000 -0.00073 -0.00078 2.63558 R2 2.64504 -0.00048 0.00000 -0.00136 -0.00140 2.64364 R3 2.05808 0.00000 0.00000 -0.00001 -0.00001 2.05807 R4 2.65428 0.00022 0.00000 0.00076 0.00075 2.65503 R5 2.05683 -0.00001 0.00000 -0.00005 -0.00005 2.05678 R6 2.66050 0.00122 0.00000 0.00298 0.00301 2.66351 R7 2.80711 0.00228 0.00003 0.01100 0.01103 2.81814 R8 2.65179 0.00033 0.00000 0.00094 0.00099 2.65278 R9 2.83606 0.00186 0.00000 0.00717 0.00717 2.84323 R10 2.63699 -0.00011 0.00000 -0.00030 -0.00029 2.63670 R11 2.05894 0.00000 0.00000 0.00002 0.00002 2.05896 R12 2.05676 0.00000 0.00000 -0.00002 -0.00002 2.05674 R13 2.10007 -0.00022 0.00000 -0.00107 -0.00107 2.09900 R14 2.09883 -0.00021 0.00000 -0.00100 -0.00100 2.09783 R15 2.71068 0.00084 -0.00001 0.00173 0.00172 2.71240 R16 2.07332 0.00538 0.00005 0.02441 0.02446 2.09779 R17 2.08621 0.00021 0.00000 0.00072 0.00072 2.08694 R18 3.15953 -0.00044 -0.00001 -0.00189 -0.00190 3.15764 R19 2.75659 0.00033 0.00000 0.00030 0.00030 2.75689 A1 2.09612 -0.00019 0.00000 -0.00161 -0.00166 2.09447 A2 2.09347 0.00009 0.00000 0.00081 0.00083 2.09430 A3 2.09357 0.00009 0.00000 0.00076 0.00078 2.09435 A4 2.09888 0.00045 0.00000 0.00214 0.00212 2.10100 A5 2.09204 -0.00023 0.00000 -0.00116 -0.00117 2.09087 A6 2.09224 -0.00022 0.00000 -0.00104 -0.00104 2.09120 A7 2.08914 0.00002 0.00000 0.00076 0.00082 2.08996 A8 2.10600 -0.00147 0.00001 -0.00582 -0.00585 2.10016 A9 2.08765 0.00145 -0.00002 0.00484 0.00477 2.09243 A10 2.08664 -0.00113 0.00000 -0.00523 -0.00544 2.08120 A11 2.12366 0.00430 0.00000 0.01982 0.01936 2.14302 A12 2.07282 -0.00319 0.00000 -0.01512 -0.01551 2.05731 A13 2.10207 0.00083 0.00000 0.00433 0.00439 2.10646 A14 2.09300 -0.00042 0.00000 -0.00214 -0.00225 2.09075 A15 2.08811 -0.00041 0.00000 -0.00212 -0.00221 2.08590 A16 2.09348 0.00002 0.00000 -0.00040 -0.00040 2.09308 A17 2.09488 -0.00001 0.00000 0.00025 0.00023 2.09511 A18 2.09480 -0.00001 0.00000 0.00021 0.00020 2.09500 A19 1.93482 -0.00189 0.00000 -0.01180 -0.01176 1.92306 A20 1.95556 -0.00144 0.00000 -0.00750 -0.00778 1.94779 A21 2.02363 0.00744 0.00002 0.04368 0.04364 2.06727 A22 1.90805 0.00047 0.00000 -0.00675 -0.00691 1.90114 A23 1.81799 -0.00222 -0.00008 -0.01683 -0.01681 1.80118 A24 1.81438 -0.00255 0.00007 -0.00230 -0.00242 1.81195 A25 1.88623 0.00942 0.00027 0.10878 0.10694 1.99317 A26 1.96601 -0.00022 0.00004 0.01300 0.01090 1.97691 A27 1.86530 -0.00214 0.00003 0.00949 0.00596 1.87126 A28 1.97136 -0.00066 0.00000 -0.00353 -0.00353 1.96782 A29 2.15745 0.00618 -0.00001 0.02817 0.02816 2.18561 D1 0.00574 0.00001 0.00004 0.00282 0.00293 0.00866 D2 -3.12834 0.00007 0.00011 0.01171 0.01181 -3.11653 D3 3.14063 -0.00003 -0.00002 -0.00336 -0.00334 3.13729 D4 0.00655 0.00003 0.00005 0.00554 0.00555 0.01210 D5 0.00083 -0.00012 -0.00006 -0.01014 -0.01017 -0.00933 D6 3.13481 0.00000 -0.00004 -0.00100 -0.00111 3.13370 D7 -3.13406 -0.00007 0.00000 -0.00396 -0.00390 -3.13796 D8 -0.00008 0.00005 0.00002 0.00518 0.00516 0.00507 D9 -0.00521 0.00015 0.00006 0.01169 0.01171 0.00650 D10 -3.11666 0.00001 0.00024 0.01999 0.02008 -3.09658 D11 3.12887 0.00009 -0.00001 0.00280 0.00282 3.13169 D12 0.01742 -0.00005 0.00017 0.01109 0.01119 0.02861 D13 -0.00183 -0.00020 -0.00014 -0.01882 -0.01893 -0.02077 D14 3.12707 -0.00094 -0.00017 -0.06892 -0.06947 3.05760 D15 3.10994 -0.00012 -0.00032 -0.02720 -0.02746 3.08248 D16 -0.04434 -0.00086 -0.00035 -0.07731 -0.07800 -0.12234 D17 -1.85105 -0.00225 -0.00043 -0.12619 -0.12789 -1.97893 D18 0.20561 0.00104 -0.00019 -0.03675 -0.03560 0.17001 D19 1.32066 -0.00236 -0.00025 -0.11783 -0.11943 1.20123 D20 -2.90587 0.00093 -0.00001 -0.02840 -0.02714 -2.93301 D21 0.00841 0.00010 0.00013 0.01163 0.01184 0.02026 D22 -3.12881 -0.00011 0.00004 -0.00635 -0.00615 -3.13496 D23 -3.12087 0.00076 0.00016 0.06002 0.05965 -3.06121 D24 0.02509 0.00055 0.00007 0.04204 0.04166 0.06676 D25 -1.53099 -0.00045 -0.00055 -0.00561 -0.00602 -1.53701 D26 2.61533 0.00133 -0.00055 0.01693 0.01643 2.63176 D27 0.53657 0.00039 -0.00065 -0.00621 -0.00686 0.52971 D28 1.59802 -0.00117 -0.00058 -0.05526 -0.05584 1.54218 D29 -0.53885 0.00062 -0.00058 -0.03272 -0.03338 -0.57223 D30 -2.61761 -0.00032 -0.00068 -0.05587 -0.05668 -2.67429 D31 -0.00794 0.00006 -0.00003 0.00284 0.00269 -0.00525 D32 3.14127 -0.00007 -0.00005 -0.00630 -0.00637 3.13490 D33 3.12930 0.00026 0.00006 0.02077 0.02063 -3.13325 D34 -0.00468 0.00014 0.00004 0.01163 0.01157 0.00690 D35 -0.05666 0.00058 -0.00043 0.00843 0.00817 -0.04849 D36 2.07409 0.00106 -0.00048 0.00751 0.00695 2.08104 D37 -2.21105 -0.00028 -0.00049 -0.00735 -0.00792 -2.21897 D38 1.30316 0.00090 -0.00012 0.04526 0.04514 1.34830 Item Value Threshold Converged? Maximum Force 0.009416 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.565917 0.001800 NO RMS Displacement 0.104101 0.001200 NO Predicted change in Energy=-1.521482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883941 -1.047228 0.102361 2 6 0 -1.651511 -1.391979 0.656816 3 6 0 -0.571927 -0.494474 0.602429 4 6 0 -0.739085 0.764240 -0.009365 5 6 0 -1.980092 1.090722 -0.578520 6 6 0 -3.047652 0.194124 -0.521592 7 1 0 -3.715431 -1.749336 0.144497 8 1 0 -1.521131 -2.367887 1.120741 9 1 0 -2.117292 2.058836 -1.059208 10 1 0 -4.007037 0.460798 -0.960954 11 6 0 0.335542 1.817281 -0.013435 12 6 0 0.761065 -0.886158 1.144354 13 1 0 0.256910 2.448606 0.897056 14 1 0 0.266453 2.468213 -0.910034 15 1 0 1.076418 -0.308577 2.038378 16 1 0 0.827912 -1.956837 1.406629 17 16 0 2.226085 -0.191619 0.082668 18 8 0 1.707145 1.394466 -0.001657 19 8 0 2.107728 -0.892381 -1.191405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394689 0.000000 3 C 2.429200 1.404982 0.000000 4 C 2.809681 2.434255 1.409466 0.000000 5 C 2.418960 2.792458 2.427018 1.403790 0.000000 6 C 1.398955 2.419417 2.804783 2.432466 1.395282 7 H 1.089085 2.156372 3.415553 3.898766 3.405889 8 H 2.153715 1.088403 2.163172 3.420373 3.880735 9 H 3.403620 3.881986 3.415931 2.162777 1.089555 10 H 2.160122 3.405652 3.893160 3.417179 2.156748 11 C 4.310904 3.833662 2.558710 1.504571 2.491861 12 C 3.794438 2.512781 1.491297 2.511042 3.793454 13 H 4.766271 4.295332 3.071725 2.156546 3.004223 14 H 4.827862 4.586359 3.430443 2.173898 2.656003 15 H 4.469699 3.244083 2.193980 2.939429 4.260100 16 H 4.038113 2.651193 2.178255 3.444529 4.594923 17 S 5.181199 4.099544 2.861948 3.116789 4.446740 18 O 5.201035 4.413438 3.021123 2.526121 3.744430 19 O 5.158931 4.218696 3.249111 3.499422 4.584605 6 7 8 9 10 6 C 0.000000 7 H 2.160241 0.000000 8 H 3.404618 2.480042 0.000000 9 H 2.152150 4.301759 4.970258 0.000000 10 H 1.088381 2.488323 4.302864 2.476795 0.000000 11 C 3.786670 5.399637 4.716908 2.677384 4.647131 12 C 4.295196 4.667312 2.721120 4.670505 5.383438 13 H 4.244453 5.828255 5.139072 3.100924 5.058145 14 H 4.038027 5.895351 5.541422 2.423239 4.721761 15 H 4.879971 5.350176 3.439487 5.039789 5.952264 16 H 4.833702 4.719957 2.401811 5.556997 5.901453 17 S 5.322240 6.142631 4.455936 5.023281 6.353472 18 O 4.931456 6.269704 5.082995 4.023199 5.868890 19 O 5.311034 6.035576 4.548818 5.155381 6.266941 11 12 13 14 15 11 C 0.000000 12 C 2.971554 0.000000 13 H 1.110742 3.381712 0.000000 14 H 1.110124 3.964462 1.807222 0.000000 15 H 3.045999 1.110102 3.094554 4.130344 0.000000 16 H 4.062386 1.104360 4.471424 5.026254 1.782589 17 S 2.760266 1.938001 3.392884 3.449684 2.271611 18 O 1.435343 2.722068 2.005512 2.013374 2.731285 19 O 3.445363 2.696166 4.353090 3.842272 3.440338 16 17 18 19 16 H 0.000000 17 S 2.612233 0.000000 18 O 3.739994 1.670950 0.000000 19 O 3.085576 1.458882 2.608762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927201 -0.885112 0.162397 2 6 0 1.717627 -1.433547 -0.263403 3 6 0 0.585525 -0.617486 -0.425771 4 6 0 0.676284 0.764479 -0.163988 5 6 0 1.895540 1.299624 0.280603 6 6 0 3.015583 0.483075 0.440479 7 1 0 3.799800 -1.524165 0.290027 8 1 0 1.646489 -2.502355 -0.456301 9 1 0 1.973970 2.365673 0.491597 10 1 0 3.957284 0.910380 0.779864 11 6 0 -0.460359 1.717684 -0.415344 12 6 0 -0.721564 -1.213792 -0.825652 13 1 0 -0.420865 2.094345 -1.459525 14 1 0 -0.430352 2.582036 0.280624 15 1 0 -1.072049 -0.907713 -1.833523 16 1 0 -0.723388 -2.317859 -0.800301 17 16 0 -2.225368 -0.354303 0.043658 18 8 0 -1.803735 1.226805 -0.294568 19 8 0 -2.063769 -0.691936 1.453703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0235220 0.7370803 0.6191712 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 341.7036302644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.016374 0.010981 0.001923 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.671504125650E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9980 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 0.000267866 -0.000494839 -0.000127114 2 6 0.001172015 -0.000723564 -0.000950180 3 6 0.016501722 -0.000623236 -0.000520001 4 6 0.002704048 -0.000386818 0.002727714 5 6 -0.000217108 0.000823825 0.000508420 6 6 -0.000186098 0.000648487 -0.000067875 7 1 -0.000042615 0.000107976 0.000259704 8 1 0.000051200 0.000074851 0.000321148 9 1 -0.000002998 -0.000119202 -0.000595447 10 1 0.000121440 -0.000031591 -0.000171034 11 6 -0.000896750 -0.001868014 -0.000845627 12 6 0.018137101 0.021383486 -0.001158040 13 1 -0.000369976 0.000316870 0.000809624 14 1 0.000618899 -0.000346320 -0.000764385 15 1 -0.012854011 -0.004232781 0.007280864 16 1 0.003712270 0.005353641 -0.007883769 17 16 -0.033332963 -0.017753176 -0.002529719 18 8 -0.000305743 -0.004720768 0.002724693 19 8 0.004921702 0.002591175 0.000981024 ------------------------------------------------------------------- Cartesian Forces: Max 0.033332963 RMS 0.007160689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122124913 RMS 0.023621248 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 9.67D-03 DEPred=-1.52D-03 R=-6.36D+00 Trust test=-6.36D+00 RLast= 2.79D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89244. Iteration 1 RMS(Cart)= 0.09367495 RMS(Int)= 0.00427483 Iteration 2 RMS(Cart)= 0.00518254 RMS(Int)= 0.00005896 Iteration 3 RMS(Cart)= 0.00001867 RMS(Int)= 0.00005665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63558 0.00615 0.00069 0.00000 0.00070 2.63628 R2 2.64364 0.00927 0.00125 0.00000 0.00125 2.64490 R3 2.05807 -0.00003 0.00001 0.00000 0.00001 2.05808 R4 2.65503 -0.00320 -0.00067 0.00000 -0.00067 2.65437 R5 2.05678 0.00008 0.00004 0.00000 0.00004 2.05683 R6 2.66351 -0.02593 -0.00269 0.00000 -0.00269 2.66082 R7 2.81814 0.00149 -0.00984 0.00000 -0.00984 2.80830 R8 2.65278 -0.00569 -0.00088 0.00000 -0.00089 2.65189 R9 2.84323 -0.03622 -0.00640 0.00000 -0.00640 2.83683 R10 2.63670 0.00243 0.00026 0.00000 0.00026 2.63696 R11 2.05896 0.00016 -0.00002 0.00000 -0.00002 2.05895 R12 2.05674 -0.00005 0.00002 0.00000 0.00002 2.05676 R13 2.09900 0.00087 0.00096 0.00000 0.00096 2.09995 R14 2.09783 0.00038 0.00090 0.00000 0.00090 2.09873 R15 2.71240 -0.02158 -0.00154 0.00000 -0.00154 2.71087 R16 2.09779 0.00001 -0.02183 0.00000 -0.02183 2.07596 R17 2.08694 -0.00684 -0.00065 0.00000 -0.00065 2.08629 R18 3.15764 0.00549 0.00169 0.00000 0.00169 3.15933 R19 2.75689 -0.00250 -0.00026 0.00000 -0.00026 2.75662 A1 2.09447 0.00316 0.00148 0.00000 0.00148 2.09595 A2 2.09430 -0.00161 -0.00074 0.00000 -0.00074 2.09356 A3 2.09435 -0.00154 -0.00069 0.00000 -0.00070 2.09365 A4 2.10100 -0.00848 -0.00189 0.00000 -0.00189 2.09911 A5 2.09087 0.00441 0.00104 0.00000 0.00104 2.09191 A6 2.09120 0.00410 0.00093 0.00000 0.00093 2.09213 A7 2.08996 -0.00010 -0.00073 0.00000 -0.00074 2.08922 A8 2.10016 0.03443 0.00522 0.00000 0.00522 2.10538 A9 2.09243 -0.03429 -0.00426 0.00000 -0.00426 2.08817 A10 2.08120 0.02164 0.00485 0.00000 0.00488 2.08607 A11 2.14302 -0.08322 -0.01728 0.00000 -0.01724 2.12578 A12 2.05731 0.06196 0.01384 0.00000 0.01388 2.07119 A13 2.10646 -0.01560 -0.00391 0.00000 -0.00392 2.10254 A14 2.09075 0.00794 0.00200 0.00000 0.00201 2.09277 A15 2.08590 0.00768 0.00197 0.00000 0.00198 2.08788 A16 2.09308 -0.00057 0.00036 0.00000 0.00036 2.09344 A17 2.09511 0.00036 -0.00020 0.00000 -0.00020 2.09491 A18 2.09500 0.00022 -0.00017 0.00000 -0.00017 2.09482 A19 1.92306 0.02364 0.01049 0.00000 0.01049 1.93355 A20 1.94779 0.03262 0.00694 0.00000 0.00697 1.95475 A21 2.06727 -0.12212 -0.03894 0.00000 -0.03894 2.02833 A22 1.90114 -0.00715 0.00617 0.00000 0.00618 1.90732 A23 1.80118 0.03710 0.01500 0.00000 0.01499 1.81618 A24 1.81195 0.04046 0.00216 0.00000 0.00218 1.81413 A25 1.99317 -0.01665 -0.09543 0.00000 -0.09525 1.89792 A26 1.97691 0.00513 -0.00973 0.00000 -0.00955 1.96736 A27 1.87126 0.00193 -0.00532 0.00000 -0.00497 1.86629 A28 1.96782 0.00026 0.00315 0.00000 0.00315 1.97098 A29 2.18561 -0.09465 -0.02513 0.00000 -0.02513 2.16048 D1 0.00866 0.00036 -0.00261 0.00000 -0.00262 0.00604 D2 -3.11653 -0.00157 -0.01054 0.00000 -0.01054 -3.12707 D3 3.13729 0.00111 0.00298 0.00000 0.00297 3.14026 D4 0.01210 -0.00082 -0.00495 0.00000 -0.00495 0.00715 D5 -0.00933 0.00127 0.00907 0.00000 0.00907 -0.00026 D6 3.13370 -0.00001 0.00099 0.00000 0.00099 3.13469 D7 -3.13796 0.00052 0.00348 0.00000 0.00348 -3.13448 D8 0.00507 -0.00076 -0.00460 0.00000 -0.00460 0.00048 D9 0.00650 -0.00270 -0.01045 0.00000 -0.01044 -0.00394 D10 -3.09658 -0.00308 -0.01792 0.00000 -0.01791 -3.11449 D11 3.13169 -0.00077 -0.00251 0.00000 -0.00252 3.12917 D12 0.02861 -0.00115 -0.00999 0.00000 -0.00998 0.01863 D13 -0.02077 0.00306 0.01690 0.00000 0.01690 -0.00387 D14 3.05760 0.01255 0.06200 0.00000 0.06204 3.11964 D15 3.08248 0.00497 0.02451 0.00000 0.02450 3.10698 D16 -0.12234 0.01446 0.06961 0.00000 0.06964 -0.05270 D17 -1.97893 0.01354 0.11413 0.00000 0.11427 -1.86466 D18 0.17001 0.00692 0.03177 0.00000 0.03163 0.20164 D19 1.20123 0.01240 0.10658 0.00000 0.10672 1.30796 D20 -2.93301 0.00578 0.02422 0.00000 0.02409 -2.90892 D21 0.02026 -0.00161 -0.01057 0.00000 -0.01058 0.00968 D22 -3.13496 0.00049 0.00549 0.00000 0.00547 -3.12949 D23 -3.06121 -0.00543 -0.05324 0.00000 -0.05319 -3.11440 D24 0.06676 -0.00334 -0.03718 0.00000 -0.03714 0.02962 D25 -1.53701 0.01053 0.00537 0.00000 0.00536 -1.53165 D26 2.63176 -0.01841 -0.01467 0.00000 -0.01467 2.61709 D27 0.52971 -0.00728 0.00612 0.00000 0.00612 0.53583 D28 1.54218 0.01860 0.04983 0.00000 0.04983 1.59201 D29 -0.57223 -0.01034 0.02979 0.00000 0.02980 -0.54243 D30 -2.67429 0.00079 0.05058 0.00000 0.05059 -2.62370 D31 -0.00525 -0.00044 -0.00240 0.00000 -0.00239 -0.00764 D32 3.13490 0.00084 0.00568 0.00000 0.00569 3.14059 D33 -3.13325 -0.00253 -0.01841 0.00000 -0.01840 3.13154 D34 0.00690 -0.00125 -0.01033 0.00000 -0.01032 -0.00342 D35 -0.04849 0.00840 -0.00729 0.00000 -0.00731 -0.05580 D36 2.08104 -0.00703 -0.00620 0.00000 -0.00620 2.07485 D37 -2.21897 0.01364 0.00707 0.00000 0.00708 -2.21190 D38 1.34830 0.01287 -0.04029 0.00000 -0.04029 1.30802 Item Value Threshold Converged? Maximum Force 0.122125 0.000450 NO RMS Force 0.023621 0.000300 NO Maximum Displacement 0.504151 0.001800 NO RMS Displacement 0.092995 0.001200 NO Predicted change in Energy=-1.090475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825724 -1.067941 0.069166 2 6 0 -1.593543 -1.391616 0.637628 3 6 0 -0.539741 -0.463087 0.619741 4 6 0 -0.730042 0.796786 0.020498 5 6 0 -1.970874 1.107767 -0.556504 6 6 0 -3.015564 0.183069 -0.529053 7 1 0 -3.638858 -1.792291 0.084833 8 1 0 -1.445820 -2.370580 1.089819 9 1 0 -2.121408 2.076524 -1.031859 10 1 0 -3.975273 0.432156 -0.977950 11 6 0 0.354425 1.834593 -0.000640 12 6 0 0.786522 -0.811897 1.192293 13 1 0 0.319980 2.459685 0.917480 14 1 0 0.284889 2.490836 -0.893914 15 1 0 0.913792 -0.273765 2.141517 16 1 0 0.884065 -1.888317 1.417377 17 16 0 2.100860 -0.279598 0.021232 18 8 0 1.701531 1.342810 -0.037062 19 8 0 1.840943 -0.974325 -1.234844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395057 0.000000 3 C 2.427900 1.404630 0.000000 4 C 2.805613 2.432198 1.408043 0.000000 5 C 2.419904 2.795576 2.428842 1.403320 0.000000 6 C 1.399619 2.421347 2.804808 2.429459 1.395420 7 H 1.089089 2.156255 3.414298 3.894698 3.406437 8 H 2.154701 1.088426 2.163443 3.418771 3.883936 9 H 3.405287 3.885076 3.417466 2.163582 1.089547 10 H 2.160604 3.407180 3.893193 3.414876 2.156775 11 C 4.306150 3.822354 2.542388 1.501185 2.498855 12 C 3.791477 2.511660 1.486089 2.502186 3.787696 13 H 4.802004 4.309572 3.061105 2.161563 3.041106 14 H 4.823725 4.576850 3.420062 2.176243 2.667432 15 H 4.348487 3.130176 2.112913 2.889115 4.184405 16 H 4.031528 2.644477 2.166732 3.430217 4.585128 17 S 4.989490 3.907063 2.713790 3.028631 4.340228 18 O 5.130209 4.334720 2.952279 2.492789 3.716400 19 O 4.846337 3.933952 3.060802 3.364919 4.396044 6 7 8 9 10 6 C 0.000000 7 H 2.160416 0.000000 8 H 3.406753 2.480692 0.000000 9 H 2.153485 4.303182 4.973396 0.000000 10 H 1.088390 2.488141 4.304548 2.478641 0.000000 11 C 3.789931 5.395173 4.702495 2.692897 4.654916 12 C 4.290554 4.666008 2.724582 4.663249 5.378877 13 H 4.289673 5.868986 5.145796 3.147557 5.113974 14 H 4.043748 5.890577 5.528464 2.445598 4.732251 15 H 4.772890 5.221350 3.327232 4.980624 5.842290 16 H 4.825592 4.716113 2.401715 5.545411 5.893670 17 S 5.166688 5.936046 4.253589 4.948521 6.198737 18 O 4.882422 6.193825 4.996493 4.017813 5.825861 19 O 5.042159 5.695510 4.261032 5.004908 5.989370 11 12 13 14 15 11 C 0.000000 12 C 2.934912 0.000000 13 H 1.111247 3.316088 0.000000 14 H 1.110598 3.938520 1.812002 0.000000 15 H 3.057270 1.098549 3.053298 4.153597 0.000000 16 H 4.018874 1.104018 4.412846 4.987790 1.769757 17 S 2.742319 1.839079 3.387988 3.436647 2.429973 18 O 1.434529 2.644110 2.016741 2.014705 2.824898 19 O 3.409255 2.651260 4.328770 3.813774 3.570743 16 17 18 19 16 H 0.000000 17 S 2.453118 0.000000 18 O 3.636457 1.671845 0.000000 19 O 2.963997 1.458742 2.612132 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834164 -0.912187 0.155715 2 6 0 1.619267 -1.423281 -0.301443 3 6 0 0.516550 -0.572365 -0.482946 4 6 0 0.640265 0.800720 -0.196733 5 6 0 1.864525 1.301931 0.271543 6 6 0 2.957898 0.452030 0.443003 7 1 0 3.685463 -1.576855 0.295786 8 1 0 1.523334 -2.487070 -0.510773 9 1 0 1.963908 2.361362 0.505727 10 1 0 3.904332 0.848612 0.805741 11 6 0 -0.499008 1.756905 -0.400015 12 6 0 -0.790936 -1.113717 -0.936683 13 1 0 -0.502161 2.151377 -1.438886 14 1 0 -0.461887 2.606210 0.314640 15 1 0 -0.950947 -0.819359 -1.982895 16 1 0 -0.830588 -2.216518 -0.903312 17 16 0 -2.127815 -0.391959 0.099671 18 8 0 -1.817191 1.217771 -0.227969 19 8 0 -1.825655 -0.759849 1.478542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9799860 0.7828877 0.6546599 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 344.3017715690 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001749 0.001288 0.000308 Ang= 0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.014625 -0.009692 -0.001618 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769755996164E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 -0.000077908 0.000031046 0.000125979 2 6 0.000028020 0.000014588 -0.000063544 3 6 0.000022915 -0.001114022 -0.003545537 4 6 0.000307740 -0.000081727 0.000156195 5 6 -0.000060501 0.000092486 0.000168015 6 6 -0.000068077 0.000071642 0.000068778 7 1 -0.000007959 0.000016402 0.000035332 8 1 0.000009734 0.000003912 0.000002775 9 1 0.000007587 -0.000016764 -0.000081181 10 1 0.000020758 -0.000006864 -0.000026737 11 6 0.000176928 -0.000173646 -0.000247822 12 6 -0.002375329 0.001246019 -0.000999334 13 1 -0.000070224 -0.000022390 -0.000111147 14 1 0.000127224 -0.000192002 0.000033888 15 1 0.003758482 0.000914260 0.004544327 16 1 0.000749821 0.000533606 -0.000874156 17 16 -0.002780006 -0.001326394 0.000763904 18 8 -0.000487873 -0.000323423 0.000518874 19 8 0.000718667 0.000333272 -0.000468609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004544327 RMS 0.001117434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008678902 RMS 0.002015297 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00905 0.01065 0.01434 0.01581 0.01635 Eigenvalues --- 0.01872 0.02075 0.02086 0.02094 0.02118 Eigenvalues --- 0.02120 0.02133 0.04108 0.05624 0.07186 Eigenvalues --- 0.10970 0.12374 0.13237 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22467 Eigenvalues --- 0.23231 0.24108 0.24548 0.24954 0.24999 Eigenvalues --- 0.31712 0.32393 0.32484 0.32556 0.33106 Eigenvalues --- 0.33445 0.34865 0.34918 0.34995 0.34999 Eigenvalues --- 0.39449 0.40099 0.40963 0.41490 0.44665 Eigenvalues --- 0.45291 0.45798 0.46259 0.83617 0.94924 Eigenvalues --- 9.97035 RFO step: Lambda=-2.02579524D-03 EMin= 9.04825482D-03 Quartic linear search produced a step of 0.01447. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.04174545 RMS(Int)= 0.00257272 Iteration 2 RMS(Cart)= 0.00301666 RMS(Int)= 0.00023311 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00023303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63628 0.00054 0.00000 0.00027 0.00027 2.63655 R2 2.64490 0.00074 0.00000 0.00027 0.00027 2.64516 R3 2.05808 0.00000 0.00000 -0.00001 -0.00001 2.05807 R4 2.65437 -0.00023 0.00000 0.00003 0.00003 2.65439 R5 2.05683 0.00000 0.00000 -0.00002 -0.00002 2.05681 R6 2.66082 -0.00226 0.00000 -0.00127 -0.00126 2.65955 R7 2.80830 0.00230 0.00002 0.00783 0.00785 2.81615 R8 2.65189 -0.00044 0.00000 -0.00009 -0.00009 2.65180 R9 2.83683 -0.00286 0.00001 -0.00121 -0.00120 2.83563 R10 2.63696 0.00022 0.00000 0.00014 0.00014 2.63710 R11 2.05895 0.00002 0.00000 0.00004 0.00004 2.05898 R12 2.05676 -0.00001 0.00000 -0.00002 -0.00002 2.05674 R13 2.09995 -0.00010 0.00000 -0.00061 -0.00061 2.09934 R14 2.09873 -0.00015 0.00000 -0.00066 -0.00066 2.09806 R15 2.71087 -0.00196 0.00000 -0.00152 -0.00152 2.70935 R16 2.07596 0.00481 0.00004 0.01791 0.01795 2.09390 R17 2.08629 -0.00063 0.00000 -0.00070 -0.00070 2.08560 R18 3.15933 0.00048 0.00000 -0.00024 -0.00025 3.15908 R19 2.75662 0.00012 0.00000 0.00027 0.00027 2.75689 A1 2.09595 0.00023 0.00000 0.00017 0.00016 2.09611 A2 2.09356 -0.00012 0.00000 -0.00009 -0.00009 2.09347 A3 2.09365 -0.00011 0.00000 -0.00009 -0.00009 2.09356 A4 2.09911 -0.00069 0.00000 -0.00048 -0.00048 2.09863 A5 2.09191 0.00036 0.00000 0.00026 0.00026 2.09217 A6 2.09213 0.00034 0.00000 0.00022 0.00022 2.09235 A7 2.08922 0.00002 0.00000 0.00009 0.00009 2.08931 A8 2.10538 0.00307 -0.00001 0.00337 0.00336 2.10874 A9 2.08817 -0.00309 0.00001 -0.00345 -0.00344 2.08473 A10 2.08607 0.00176 -0.00001 0.00088 0.00086 2.08693 A11 2.12578 -0.00672 0.00003 -0.00400 -0.00399 2.12180 A12 2.07119 0.00497 -0.00002 0.00297 0.00293 2.07412 A13 2.10254 -0.00125 0.00001 -0.00075 -0.00075 2.10179 A14 2.09277 0.00064 0.00000 0.00043 0.00042 2.09318 A15 2.08788 0.00061 0.00000 0.00034 0.00033 2.08821 A16 2.09344 -0.00006 0.00000 0.00005 0.00004 2.09348 A17 2.09491 0.00004 0.00000 0.00001 0.00002 2.09492 A18 2.09482 0.00002 0.00000 -0.00005 -0.00005 2.09477 A19 1.93355 0.00144 -0.00002 -0.00487 -0.00491 1.92865 A20 1.95475 0.00248 -0.00001 0.00520 0.00517 1.95993 A21 2.02833 -0.00868 0.00007 -0.00057 -0.00053 2.02780 A22 1.90732 -0.00051 -0.00001 0.00042 0.00043 1.90775 A23 1.81618 0.00223 -0.00003 -0.00593 -0.00598 1.81020 A24 1.81413 0.00326 0.00000 0.00564 0.00562 1.81976 A25 1.89792 0.00645 0.00017 0.06901 0.06835 1.96627 A26 1.96736 0.00020 0.00002 0.00863 0.00783 1.97518 A27 1.86629 -0.00166 0.00001 0.00418 0.00275 1.86904 A28 1.97098 -0.00064 -0.00001 -0.00306 -0.00307 1.96791 A29 2.16048 -0.00636 0.00004 0.00109 0.00114 2.16161 D1 0.00604 0.00015 0.00000 0.00390 0.00390 0.00994 D2 -3.12707 0.00008 0.00002 0.00370 0.00372 -3.12335 D3 3.14026 0.00008 -0.00001 0.00093 0.00093 3.14119 D4 0.00715 0.00000 0.00001 0.00074 0.00075 0.00789 D5 -0.00026 -0.00004 -0.00002 -0.00387 -0.00389 -0.00415 D6 3.13469 -0.00010 0.00000 -0.00245 -0.00244 3.13225 D7 -3.13448 0.00004 -0.00001 -0.00090 -0.00091 -3.13539 D8 0.00048 -0.00003 0.00001 0.00052 0.00053 0.00100 D9 -0.00394 -0.00010 0.00002 0.00145 0.00147 -0.00247 D10 -3.11449 0.00002 0.00003 0.00120 0.00123 -3.11326 D11 3.12917 -0.00002 0.00000 0.00165 0.00165 3.13082 D12 0.01863 0.00010 0.00002 0.00139 0.00141 0.02004 D13 -0.00387 -0.00007 -0.00003 -0.00679 -0.00682 -0.01069 D14 3.11964 0.00032 -0.00011 -0.01687 -0.01696 3.10267 D15 3.10698 -0.00008 -0.00004 -0.00641 -0.00646 3.10052 D16 -0.05270 0.00031 -0.00012 -0.01650 -0.01661 -0.06930 D17 -1.86466 -0.00073 -0.00020 -0.03042 -0.03117 -1.89583 D18 0.20164 0.00158 -0.00006 0.02558 0.02607 0.22770 D19 1.30796 -0.00066 -0.00018 -0.03074 -0.03147 1.27649 D20 -2.90892 0.00165 -0.00004 0.02526 0.02576 -2.88316 D21 0.00968 0.00018 0.00002 0.00685 0.00687 0.01654 D22 -3.12949 0.00015 -0.00001 0.00097 0.00095 -3.12854 D23 -3.11440 -0.00008 0.00009 0.01669 0.01681 -3.09759 D24 0.02962 -0.00011 0.00007 0.01081 0.01090 0.04051 D25 -1.53165 0.00063 -0.00001 -0.01100 -0.01102 -1.54267 D26 2.61709 -0.00150 0.00003 -0.01171 -0.01168 2.60541 D27 0.53583 -0.00140 -0.00001 -0.02294 -0.02295 0.51288 D28 1.59201 0.00098 -0.00009 -0.02103 -0.02112 1.57089 D29 -0.54243 -0.00114 -0.00005 -0.02173 -0.02177 -0.56421 D30 -2.62370 -0.00104 -0.00009 -0.03296 -0.03305 -2.65674 D31 -0.00764 -0.00012 0.00000 -0.00153 -0.00152 -0.00916 D32 3.14059 -0.00005 -0.00001 -0.00296 -0.00296 3.13763 D33 3.13154 -0.00009 0.00003 0.00433 0.00437 3.13591 D34 -0.00342 -0.00002 0.00002 0.00291 0.00293 -0.00049 D35 -0.05580 0.00118 0.00001 0.04398 0.04399 -0.01181 D36 2.07485 -0.00059 0.00001 0.03308 0.03310 2.10795 D37 -2.21190 0.00097 -0.00001 0.03344 0.03342 -2.17848 D38 1.30802 0.00224 0.00007 0.09438 0.09445 1.40247 Item Value Threshold Converged? Maximum Force 0.008679 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.288839 0.001800 NO RMS Displacement 0.043045 0.001200 NO Predicted change in Energy=-8.320486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848932 -1.059292 0.082267 2 6 0 -1.615994 -1.387573 0.646784 3 6 0 -0.556249 -0.466131 0.616597 4 6 0 -0.741846 0.790717 0.011130 5 6 0 -1.981137 1.104403 -0.567608 6 6 0 -3.031965 0.187015 -0.528096 7 1 0 -3.667194 -1.777543 0.108044 8 1 0 -1.472541 -2.364180 1.105375 9 1 0 -2.127398 2.071027 -1.048651 10 1 0 -3.991570 0.438578 -0.975805 11 6 0 0.345295 1.824941 -0.001320 12 6 0 0.776632 -0.816525 1.183581 13 1 0 0.291816 2.456701 0.910915 14 1 0 0.298700 2.474224 -0.900712 15 1 0 0.995135 -0.276076 2.125886 16 1 0 0.889323 -1.894033 1.394104 17 16 0 2.083826 -0.295366 0.045624 18 8 0 1.690469 1.328952 0.007017 19 8 0 1.993790 -0.929031 -1.265371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395200 0.000000 3 C 2.427703 1.404644 0.000000 4 C 2.804889 2.431694 1.407374 0.000000 5 C 2.420120 2.796073 2.428832 1.403275 0.000000 6 C 1.399759 2.421703 2.804655 2.428964 1.395493 7 H 1.089083 2.156326 3.414148 3.893971 3.406598 8 H 2.154979 1.088415 2.163581 3.418283 3.884406 9 H 3.405654 3.885607 3.417416 2.163812 1.089567 10 H 2.160730 3.407489 3.893028 3.414491 2.156800 11 C 4.304517 3.819285 2.538427 1.500550 2.500428 12 C 3.796912 2.517718 1.490242 2.502727 3.789712 13 H 4.786769 4.299761 3.057578 2.157214 3.030026 14 H 4.833174 4.579768 3.417434 2.179080 2.680490 15 H 4.423421 3.200181 2.172755 2.937234 4.244859 16 H 4.048735 2.663006 2.175569 3.432377 4.591130 17 S 4.991696 3.904225 2.706505 3.027406 4.342733 18 O 5.129867 4.326836 2.939670 2.491159 3.723078 19 O 5.028424 4.110613 3.202934 3.474290 4.519046 6 7 8 9 10 6 C 0.000000 7 H 2.160481 0.000000 8 H 3.407144 2.480990 0.000000 9 H 2.153769 4.303534 4.973904 0.000000 10 H 1.088379 2.488200 4.304912 2.478978 0.000000 11 C 3.790274 5.393507 4.698727 2.696603 4.656180 12 C 4.294455 4.672037 2.731325 4.664140 5.382748 13 H 4.274313 5.852109 5.137282 3.137075 5.097051 14 H 4.057524 5.901138 5.529181 2.463819 4.749306 15 H 4.845163 5.297490 3.389844 5.033566 5.915948 16 H 4.837573 4.735965 2.425449 5.548816 5.905985 17 S 5.170412 5.939274 4.248625 4.952944 6.204226 18 O 4.887919 6.193955 4.985003 4.030040 5.834747 19 O 5.200707 5.886679 4.437966 5.102108 6.146441 11 12 13 14 15 11 C 0.000000 12 C 2.927009 0.000000 13 H 1.110924 3.320150 0.000000 14 H 1.110246 3.924504 1.811725 0.000000 15 H 3.059668 1.108046 3.072276 4.148430 0.000000 16 H 4.009232 1.103650 4.418073 4.969577 1.778900 17 S 2.742334 1.809782 3.396159 3.428244 2.348001 18 O 1.433726 2.611987 2.011238 2.018079 2.747583 19 O 3.449598 2.737060 4.369910 3.819484 3.595036 16 17 18 19 16 H 0.000000 17 S 2.408521 0.000000 18 O 3.599095 1.671714 0.000000 19 O 3.037085 1.458885 2.609495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851151 -0.922805 0.165381 2 6 0 1.634248 -1.432361 -0.288585 3 6 0 0.532883 -0.579262 -0.468143 4 6 0 0.660488 0.793449 -0.185151 5 6 0 1.884428 1.292566 0.286052 6 6 0 2.976690 0.440751 0.455692 7 1 0 3.701863 -1.588674 0.303258 8 1 0 1.535867 -2.496102 -0.496962 9 1 0 1.986099 2.352163 0.518587 10 1 0 3.924005 0.835532 0.818061 11 6 0 -0.473500 1.750390 -0.408727 12 6 0 -0.782831 -1.115333 -0.917972 13 1 0 -0.450295 2.145528 -1.446743 14 1 0 -0.456247 2.598633 0.307397 15 1 0 -1.027102 -0.828162 -1.959908 16 1 0 -0.845559 -2.215760 -0.861682 17 16 0 -2.111726 -0.394547 0.076923 18 8 0 -1.794195 1.207190 -0.281182 19 8 0 -1.991100 -0.689037 1.500675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9901324 0.7685618 0.6471197 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 343.5672444174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.005998 0.005688 0.003673 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755210914336E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.000157942 -0.000067690 -0.000314950 2 6 0.000867156 -0.000008914 -0.000100223 3 6 0.003190269 -0.001399670 0.002095155 4 6 0.000298473 0.000003845 0.000326934 5 6 -0.000114811 0.000148824 0.000422278 6 6 0.000095212 -0.000066074 0.000074817 7 1 -0.000058496 0.000039002 0.000140789 8 1 -0.000033037 0.000070063 0.000189465 9 1 0.000092677 -0.000026103 -0.000161211 10 1 -0.000047287 0.000005804 -0.000037153 11 6 0.000701759 0.000348953 -0.000224396 12 6 -0.006354867 -0.002726065 -0.002380283 13 1 -0.000275668 0.000644300 0.000108226 14 1 -0.000037676 -0.000448978 -0.000055919 15 1 -0.004105133 -0.000991560 0.002201385 16 1 -0.002219348 -0.000575228 0.001359898 17 16 0.016643029 0.003336383 -0.007719606 18 8 -0.002147885 0.001757132 -0.000843695 19 8 -0.006652310 -0.000044024 0.004918491 ------------------------------------------------------------------- Cartesian Forces: Max 0.016643029 RMS 0.003041143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033123976 RMS 0.007646546 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 DE= 1.45D-03 DEPred=-8.32D-04 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.60D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78978. Iteration 1 RMS(Cart)= 0.03401635 RMS(Int)= 0.00162276 Iteration 2 RMS(Cart)= 0.00169289 RMS(Int)= 0.00003871 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00003867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63655 -0.00216 -0.00021 0.00000 -0.00021 2.63633 R2 2.64516 -0.00323 -0.00021 0.00000 -0.00021 2.64495 R3 2.05807 0.00002 0.00001 0.00000 0.00001 2.05808 R4 2.65439 0.00034 -0.00002 0.00000 -0.00002 2.65437 R5 2.05681 0.00001 0.00002 0.00000 0.00002 2.05682 R6 2.65955 0.00852 0.00100 0.00000 0.00100 2.66055 R7 2.81615 -0.00988 -0.00620 0.00000 -0.00620 2.80995 R8 2.65180 0.00200 0.00007 0.00000 0.00007 2.65187 R9 2.83563 0.00985 0.00095 0.00000 0.00095 2.83658 R10 2.63710 -0.00109 -0.00011 0.00000 -0.00011 2.63699 R11 2.05898 0.00004 -0.00003 0.00000 -0.00003 2.05895 R12 2.05674 0.00006 0.00002 0.00000 0.00002 2.05675 R13 2.09934 0.00047 0.00048 0.00000 0.00048 2.09982 R14 2.09806 -0.00022 0.00052 0.00000 0.00052 2.09859 R15 2.70935 0.00559 0.00120 0.00000 0.00120 2.71055 R16 2.09390 0.00058 -0.01417 0.00000 -0.01417 2.07973 R17 2.08560 0.00059 0.00055 0.00000 0.00055 2.08615 R18 3.15908 -0.00091 0.00020 0.00000 0.00020 3.15928 R19 2.75689 -0.00399 -0.00021 0.00000 -0.00021 2.75668 A1 2.09611 -0.00108 -0.00012 0.00000 -0.00012 2.09598 A2 2.09347 0.00053 0.00007 0.00000 0.00007 2.09354 A3 2.09356 0.00055 0.00007 0.00000 0.00007 2.09363 A4 2.09863 0.00320 0.00038 0.00000 0.00038 2.09901 A5 2.09217 -0.00156 -0.00020 0.00000 -0.00021 2.09197 A6 2.09235 -0.00164 -0.00017 0.00000 -0.00017 2.09217 A7 2.08931 -0.00020 -0.00007 0.00000 -0.00007 2.08924 A8 2.10874 -0.01430 -0.00266 0.00000 -0.00266 2.10609 A9 2.08473 0.01456 0.00272 0.00000 0.00272 2.08745 A10 2.08693 -0.00720 -0.00068 0.00000 -0.00068 2.08625 A11 2.12180 0.02861 0.00315 0.00000 0.00315 2.12495 A12 2.07412 -0.02142 -0.00231 0.00000 -0.00231 2.07181 A13 2.10179 0.00532 0.00059 0.00000 0.00059 2.10238 A14 2.09318 -0.00271 -0.00033 0.00000 -0.00033 2.09285 A15 2.08821 -0.00261 -0.00026 0.00000 -0.00026 2.08795 A16 2.09348 -0.00004 -0.00003 0.00000 -0.00003 2.09344 A17 2.09492 0.00002 -0.00001 0.00000 -0.00001 2.09491 A18 2.09477 0.00002 0.00004 0.00000 0.00004 2.09481 A19 1.92865 -0.00489 0.00388 0.00000 0.00388 1.93253 A20 1.95993 -0.01022 -0.00409 0.00000 -0.00408 1.95584 A21 2.02780 0.03312 0.00042 0.00000 0.00042 2.02823 A22 1.90775 0.00208 -0.00034 0.00000 -0.00034 1.90741 A23 1.81020 -0.00591 0.00472 0.00000 0.00472 1.81492 A24 1.81976 -0.01484 -0.00444 0.00000 -0.00444 1.81532 A25 1.96627 -0.00598 -0.05398 0.00000 -0.05385 1.91242 A26 1.97518 -0.00313 -0.00618 0.00000 -0.00606 1.96913 A27 1.86904 0.00074 -0.00217 0.00000 -0.00193 1.86711 A28 1.96791 0.00040 0.00242 0.00000 0.00242 1.97033 A29 2.16161 0.02565 -0.00090 0.00000 -0.00090 2.16071 D1 0.00994 -0.00045 -0.00308 0.00000 -0.00308 0.00686 D2 -3.12335 -0.00146 -0.00294 0.00000 -0.00294 -3.12629 D3 3.14119 0.00035 -0.00073 0.00000 -0.00073 3.14046 D4 0.00789 -0.00067 -0.00059 0.00000 -0.00059 0.00731 D5 -0.00415 0.00061 0.00307 0.00000 0.00307 -0.00108 D6 3.13225 0.00038 0.00193 0.00000 0.00193 3.13418 D7 -3.13539 -0.00018 0.00072 0.00000 0.00072 -3.13467 D8 0.00100 -0.00041 -0.00042 0.00000 -0.00042 0.00059 D9 -0.00247 -0.00064 -0.00116 0.00000 -0.00116 -0.00364 D10 -3.11326 -0.00314 -0.00097 0.00000 -0.00097 -3.11423 D11 3.13082 0.00037 -0.00131 0.00000 -0.00131 3.12952 D12 0.02004 -0.00212 -0.00112 0.00000 -0.00112 0.01892 D13 -0.01069 0.00162 0.00538 0.00000 0.00538 -0.00531 D14 3.10267 0.00089 0.01340 0.00000 0.01339 3.11607 D15 3.10052 0.00357 0.00510 0.00000 0.00510 3.10562 D16 -0.06930 0.00284 0.01311 0.00000 0.01311 -0.05619 D17 -1.89583 0.00488 0.02462 0.00000 0.02471 -1.87112 D18 0.22770 -0.00104 -0.02059 0.00000 -0.02068 0.20702 D19 1.27649 0.00264 0.02485 0.00000 0.02495 1.30144 D20 -2.88316 -0.00328 -0.02035 0.00000 -0.02044 -2.90360 D21 0.01654 -0.00143 -0.00542 0.00000 -0.00542 0.01112 D22 -3.12854 -0.00041 -0.00075 0.00000 -0.00075 -3.12929 D23 -3.09759 -0.00153 -0.01327 0.00000 -0.01328 -3.11087 D24 0.04051 -0.00051 -0.00860 0.00000 -0.00861 0.03191 D25 -1.54267 -0.00240 0.00871 0.00000 0.00871 -1.53397 D26 2.60541 0.00563 0.00922 0.00000 0.00922 2.61464 D27 0.51288 0.00878 0.01813 0.00000 0.01813 0.53100 D28 1.57089 -0.00291 0.01668 0.00000 0.01668 1.58757 D29 -0.56421 0.00512 0.01720 0.00000 0.01719 -0.54701 D30 -2.65674 0.00827 0.02610 0.00000 0.02610 -2.63064 D31 -0.00916 0.00028 0.00120 0.00000 0.00120 -0.00796 D32 3.13763 0.00051 0.00234 0.00000 0.00234 3.13997 D33 3.13591 -0.00074 -0.00345 0.00000 -0.00346 3.13245 D34 -0.00049 -0.00051 -0.00232 0.00000 -0.00232 -0.00281 D35 -0.01181 -0.00563 -0.03474 0.00000 -0.03474 -0.04655 D36 2.10795 0.00336 -0.02614 0.00000 -0.02615 2.08180 D37 -2.17848 -0.00234 -0.02639 0.00000 -0.02639 -2.20487 D38 1.40247 -0.01842 -0.07459 0.00000 -0.07459 1.32787 Item Value Threshold Converged? Maximum Force 0.033124 0.000450 NO RMS Force 0.007647 0.000300 NO Maximum Displacement 0.229335 0.001800 NO RMS Displacement 0.034069 0.001200 NO Predicted change in Energy=-7.312240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830554 -1.066175 0.071862 2 6 0 -1.598243 -1.390778 0.639585 3 6 0 -0.543201 -0.463706 0.619170 4 6 0 -0.732493 0.795522 0.018583 5 6 0 -1.972967 1.107041 -0.558877 6 6 0 -3.018938 0.183847 -0.528947 7 1 0 -3.644760 -1.789269 0.089611 8 1 0 -1.451433 -2.369242 1.093149 9 1 0 -2.122585 2.075343 -1.035456 10 1 0 -3.978599 0.433427 -0.977666 11 6 0 0.352527 1.832593 -0.000669 12 6 0 0.784423 -0.812802 1.190661 13 1 0 0.313993 2.459099 0.916242 14 1 0 0.287863 2.487370 -0.895291 15 1 0 0.930873 -0.273867 2.138975 16 1 0 0.885264 -1.889438 1.412856 17 16 0 2.097214 -0.282981 0.026643 18 8 0 1.699344 1.339897 -0.027572 19 8 0 1.872431 -0.965070 -1.243098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395087 0.000000 3 C 2.427859 1.404633 0.000000 4 C 2.805461 2.432092 1.407902 0.000000 5 C 2.419950 2.795681 2.428841 1.403310 0.000000 6 C 1.399648 2.421423 2.804777 2.429355 1.395435 7 H 1.089087 2.156270 3.414267 3.894546 3.406471 8 H 2.154759 1.088423 2.163472 3.418669 3.884036 9 H 3.405365 3.885189 3.417457 2.163631 1.089551 10 H 2.160630 3.407246 3.893160 3.414796 2.156780 11 C 4.305824 3.821720 2.541558 1.501052 2.499188 12 C 3.792621 2.512934 1.486962 2.502300 3.788124 13 H 4.798824 4.307521 3.060363 2.160651 3.038786 14 H 4.825722 4.577474 3.419518 2.176842 2.670174 15 H 4.364521 3.145169 2.125733 2.899387 4.197333 16 H 4.035261 2.648474 2.168678 3.430764 4.586513 17 S 4.989824 3.906317 2.712110 3.028279 4.340665 18 O 5.130209 4.333101 2.949621 2.492450 3.717845 19 O 4.884405 3.971310 3.091066 3.387795 4.421413 6 7 8 9 10 6 C 0.000000 7 H 2.160429 0.000000 8 H 3.406836 2.480754 0.000000 9 H 2.153545 4.303257 4.973504 0.000000 10 H 1.088388 2.488154 4.304625 2.478713 0.000000 11 C 3.790016 5.394844 4.701715 2.693676 4.655195 12 C 4.291377 4.667276 2.725998 4.663440 5.379694 13 H 4.286464 5.865465 5.144016 3.145363 5.110438 14 H 4.046648 5.892809 5.528628 2.449423 4.735838 15 H 4.788353 5.237629 3.340618 4.991934 5.858040 16 H 4.828240 4.720395 2.406777 5.546249 5.896394 17 S 5.167362 5.936593 4.252389 4.949389 6.199789 18 O 4.883648 6.193938 4.994109 4.020429 5.827813 19 O 5.074990 5.735400 4.298583 5.024678 6.021695 11 12 13 14 15 11 C 0.000000 12 C 2.933243 0.000000 13 H 1.111179 3.316919 0.000000 14 H 1.110524 3.935594 1.811942 0.000000 15 H 3.057733 1.100545 3.056914 4.152669 0.000000 16 H 4.016887 1.103941 4.413927 4.984063 1.771836 17 S 2.742323 1.832776 3.389730 3.434903 2.412961 18 O 1.434360 2.637288 2.015588 2.015417 2.808685 19 O 3.417698 2.670230 4.337789 3.814599 3.578088 16 17 18 19 16 H 0.000000 17 S 2.443586 0.000000 18 O 3.628522 1.671818 0.000000 19 O 2.980444 1.458772 2.611578 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.837594 -0.914629 0.157538 2 6 0 1.622270 -1.425223 -0.299135 3 6 0 0.519905 -0.573738 -0.480123 4 6 0 0.644511 0.799202 -0.194295 5 6 0 1.868707 1.299794 0.274782 6 6 0 2.961779 0.449382 0.445753 7 1 0 3.688717 -1.579635 0.297065 8 1 0 1.525766 -2.488953 -0.508492 9 1 0 1.968626 2.359205 0.508847 10 1 0 3.908401 0.845447 0.808558 11 6 0 -0.493591 1.755681 -0.401721 12 6 0 -0.789319 -1.113805 -0.933241 13 1 0 -0.491103 2.150521 -1.440381 14 1 0 -0.460629 2.604604 0.313476 15 1 0 -0.967043 -0.820682 -1.979039 16 1 0 -0.833995 -2.216192 -0.895410 17 16 0 -2.124431 -0.392454 0.094474 18 8 0 -1.812475 1.215743 -0.239231 19 8 0 -1.859898 -0.745122 1.485037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9814528 0.7798754 0.6531776 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 344.1409009704 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001199 0.001174 0.000798 Ang= 0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004800 -0.004517 -0.002874 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770910993656E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-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 -0.000029302 0.000011700 0.000032376 2 6 0.000214196 0.000013389 -0.000071621 3 6 0.000700187 -0.001181975 -0.002312622 4 6 0.000313164 -0.000070106 0.000195176 5 6 -0.000072744 0.000103840 0.000222465 6 6 -0.000031561 0.000040959 0.000071259 7 1 -0.000019195 0.000020588 0.000057610 8 1 -0.000000273 0.000017553 0.000043390 9 1 0.000025907 -0.000017973 -0.000098762 10 1 0.000005291 -0.000004052 -0.000029726 11 6 0.000289199 -0.000067245 -0.000246838 12 6 -0.003146869 0.000455437 -0.001337162 13 1 -0.000113108 0.000116919 -0.000063887 14 1 0.000091706 -0.000246434 0.000014117 15 1 0.002123477 0.000456954 0.003877075 16 1 0.000105409 0.000315617 -0.000406848 17 16 0.001220619 -0.000342954 -0.001093805 18 8 -0.000846360 0.000089603 0.000266430 19 8 -0.000829742 0.000288182 0.000881373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877075 RMS 0.000886961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003847128 RMS 0.000717163 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01005 0.01120 0.01545 0.01620 0.01844 Eigenvalues --- 0.02068 0.02082 0.02093 0.02118 0.02119 Eigenvalues --- 0.02133 0.02828 0.05400 0.07172 0.08574 Eigenvalues --- 0.12369 0.12544 0.15490 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16568 0.21999 0.22538 Eigenvalues --- 0.23341 0.24380 0.24679 0.24972 0.25925 Eigenvalues --- 0.31565 0.32139 0.32467 0.32536 0.33254 Eigenvalues --- 0.34865 0.34918 0.34995 0.34999 0.36543 Eigenvalues --- 0.39466 0.40170 0.40953 0.41503 0.44648 Eigenvalues --- 0.45304 0.45804 0.46261 0.87424 1.06288 Eigenvalues --- 10.22736 RFO step: Lambda=-7.76593665D-04 EMin= 1.00483179D-02 Quartic linear search produced a step of -0.00008. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.01761177 RMS(Int)= 0.00033256 Iteration 2 RMS(Cart)= 0.00033149 RMS(Int)= 0.00008193 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 -0.00002 0.00000 0.00012 0.00012 2.63645 R2 2.64495 -0.00007 0.00000 0.00007 0.00007 2.64502 R3 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R4 2.65437 -0.00013 0.00000 -0.00018 -0.00018 2.65419 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R6 2.66055 -0.00009 0.00000 -0.00077 -0.00077 2.65978 R7 2.80995 -0.00029 0.00000 0.00318 0.00318 2.81314 R8 2.65187 0.00005 0.00000 0.00002 0.00002 2.65189 R9 2.83658 -0.00024 0.00000 -0.00111 -0.00111 2.83546 R10 2.63699 -0.00004 0.00000 0.00003 0.00003 2.63702 R11 2.05895 0.00002 0.00000 0.00006 0.00006 2.05901 R12 2.05675 0.00001 0.00000 0.00000 0.00000 2.05676 R13 2.09982 0.00002 0.00000 -0.00025 -0.00025 2.09957 R14 2.09859 -0.00016 0.00000 -0.00060 -0.00060 2.09799 R15 2.71055 -0.00044 0.00000 -0.00140 -0.00140 2.70914 R16 2.07973 0.00385 0.00000 0.01498 0.01498 2.09471 R17 2.08615 -0.00038 0.00000 -0.00101 -0.00101 2.08514 R18 3.15928 0.00014 0.00000 0.00012 0.00012 3.15940 R19 2.75668 -0.00077 0.00000 -0.00038 -0.00038 2.75630 A1 2.09598 -0.00004 0.00000 -0.00002 -0.00002 2.09597 A2 2.09354 0.00002 0.00000 0.00000 0.00000 2.09354 A3 2.09363 0.00003 0.00000 0.00002 0.00002 2.09366 A4 2.09901 0.00009 0.00000 -0.00007 -0.00007 2.09895 A5 2.09197 -0.00003 0.00000 0.00012 0.00011 2.09208 A6 2.09217 -0.00006 0.00000 -0.00001 -0.00002 2.09216 A7 2.08924 0.00000 0.00000 0.00005 0.00004 2.08928 A8 2.10609 -0.00047 0.00000 0.00074 0.00072 2.10680 A9 2.08745 0.00048 0.00000 -0.00048 -0.00051 2.08694 A10 2.08625 -0.00008 0.00000 0.00029 0.00029 2.08655 A11 2.12495 0.00055 0.00000 -0.00084 -0.00084 2.12411 A12 2.07181 -0.00046 0.00000 0.00062 0.00062 2.07243 A13 2.10238 0.00009 0.00000 -0.00019 -0.00019 2.10219 A14 2.09285 -0.00004 0.00000 0.00013 0.00013 2.09298 A15 2.08795 -0.00005 0.00000 0.00006 0.00006 2.08802 A16 2.09344 -0.00005 0.00000 -0.00009 -0.00009 2.09336 A17 2.09491 0.00003 0.00000 0.00007 0.00008 2.09499 A18 2.09481 0.00002 0.00000 0.00000 0.00000 2.09481 A19 1.93253 0.00031 0.00000 0.00086 0.00086 1.93339 A20 1.95584 -0.00023 0.00000 -0.00025 -0.00025 1.95559 A21 2.02823 -0.00026 0.00000 -0.00166 -0.00166 2.02657 A22 1.90741 0.00001 0.00000 0.00061 0.00061 1.90802 A23 1.81492 0.00046 0.00000 0.00121 0.00121 1.81613 A24 1.81532 -0.00027 0.00000 -0.00067 -0.00067 1.81465 A25 1.91242 0.00374 0.00000 0.04654 0.04625 1.95867 A26 1.96913 -0.00059 0.00000 0.00261 0.00233 1.97146 A27 1.86711 -0.00121 0.00000 -0.00088 -0.00139 1.86572 A28 1.97033 -0.00044 0.00000 -0.00244 -0.00244 1.96789 A29 2.16071 0.00008 0.00000 0.00026 0.00026 2.16098 D1 0.00686 0.00004 0.00000 0.00280 0.00280 0.00966 D2 -3.12629 -0.00021 0.00000 -0.00370 -0.00370 -3.12999 D3 3.14046 0.00013 0.00000 0.00359 0.00359 -3.13914 D4 0.00731 -0.00012 0.00000 -0.00291 -0.00291 0.00439 D5 -0.00108 0.00008 0.00000 -0.00001 -0.00001 -0.00109 D6 3.13418 -0.00001 0.00000 -0.00179 -0.00179 3.13239 D7 -3.13467 -0.00001 0.00000 -0.00080 -0.00080 -3.13547 D8 0.00059 -0.00010 0.00000 -0.00257 -0.00257 -0.00199 D9 -0.00364 -0.00019 0.00000 -0.00351 -0.00351 -0.00714 D10 -3.11423 -0.00054 0.00000 -0.01500 -0.01500 -3.12923 D11 3.12952 0.00005 0.00000 0.00299 0.00299 3.13251 D12 0.01892 -0.00030 0.00000 -0.00850 -0.00850 0.01042 D13 -0.00531 0.00023 0.00000 0.00144 0.00144 -0.00386 D14 3.11607 0.00045 0.00000 0.00586 0.00586 3.12192 D15 3.10562 0.00056 0.00000 0.01283 0.01283 3.11845 D16 -0.05619 0.00078 0.00000 0.01724 0.01724 -0.03895 D17 -1.87112 0.00037 0.00000 0.01828 0.01808 -1.85304 D18 0.20702 0.00100 0.00000 0.05045 0.05064 0.25767 D19 1.30144 0.00003 0.00000 0.00679 0.00660 1.30803 D20 -2.90360 0.00066 0.00000 0.03896 0.03916 -2.86445 D21 0.01112 -0.00011 0.00000 0.00133 0.00133 0.01245 D22 -3.12929 0.00005 0.00000 0.00282 0.00282 -3.12647 D23 -3.11087 -0.00034 0.00000 -0.00293 -0.00294 -3.11381 D24 0.03191 -0.00018 0.00000 -0.00145 -0.00145 0.03046 D25 -1.53397 -0.00013 0.00000 0.00017 0.00017 -1.53379 D26 2.61464 -0.00020 0.00000 -0.00106 -0.00106 2.61357 D27 0.53100 0.00053 0.00000 0.00126 0.00126 0.53227 D28 1.58757 0.00009 0.00000 0.00455 0.00455 1.59212 D29 -0.54701 0.00002 0.00000 0.00331 0.00331 -0.54370 D30 -2.63064 0.00076 0.00000 0.00564 0.00564 -2.62501 D31 -0.00796 -0.00004 0.00000 -0.00206 -0.00206 -0.01001 D32 3.13997 0.00005 0.00000 -0.00028 -0.00028 3.13969 D33 3.13245 -0.00020 0.00000 -0.00354 -0.00354 3.12892 D34 -0.00281 -0.00011 0.00000 -0.00176 -0.00176 -0.00457 D35 -0.04655 -0.00064 0.00000 0.00382 0.00383 -0.04273 D36 2.08180 -0.00006 0.00000 0.00481 0.00481 2.08661 D37 -2.20487 0.00002 0.00000 0.00569 0.00569 -2.19918 D38 1.32787 -0.00244 0.00000 -0.04183 -0.04183 1.28605 Item Value Threshold Converged? Maximum Force 0.003847 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.112422 0.001800 NO RMS Displacement 0.017578 0.001200 NO Predicted change in Energy=-3.282375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826982 -1.067490 0.065833 2 6 0 -1.595074 -1.390733 0.635361 3 6 0 -0.542524 -0.460873 0.620277 4 6 0 -0.732351 0.797820 0.019694 5 6 0 -1.971412 1.107387 -0.561857 6 6 0 -3.016183 0.182734 -0.534387 7 1 0 -3.640394 -1.791504 0.082379 8 1 0 -1.448556 -2.368015 1.091554 9 1 0 -2.120437 2.074616 -1.040864 10 1 0 -3.974906 0.430712 -0.985990 11 6 0 0.352829 1.833865 0.000137 12 6 0 0.780870 -0.800933 1.211087 13 1 0 0.315829 2.460662 0.916751 14 1 0 0.288680 2.487707 -0.894812 15 1 0 0.953390 -0.285991 2.177410 16 1 0 0.904299 -1.881542 1.396990 17 16 0 2.092339 -0.285563 0.018062 18 8 0 1.697804 1.338425 -0.028842 19 8 0 1.812940 -0.970474 -1.239024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395151 0.000000 3 C 2.427785 1.404538 0.000000 4 C 2.805172 2.431686 1.407495 0.000000 5 C 2.419935 2.795633 2.428703 1.403319 0.000000 6 C 1.399686 2.421499 2.804722 2.429243 1.395451 7 H 1.089086 2.156326 3.414193 3.894257 3.406481 8 H 2.154884 1.088420 2.163374 3.418236 3.884014 9 H 3.405410 3.885149 3.417295 2.163741 1.089582 10 H 2.160710 3.407351 3.893105 3.414723 2.156796 11 C 4.305041 3.820454 2.540090 1.500463 2.499140 12 C 3.794636 2.514843 1.488647 2.503052 3.789469 13 H 4.800956 4.308593 3.059417 2.160656 3.041234 14 H 4.823859 4.575178 3.417677 2.175901 2.669112 15 H 4.400080 3.176953 2.166334 2.944844 4.242587 16 H 4.044393 2.658540 2.171377 3.428490 4.586991 17 S 4.981307 3.898650 2.708487 3.025326 4.334823 18 O 5.125532 4.328107 2.945827 2.490033 3.714919 19 O 4.820886 3.912096 3.043831 3.345108 4.370055 6 7 8 9 10 6 C 0.000000 7 H 2.160476 0.000000 8 H 3.406971 2.480917 0.000000 9 H 2.153624 4.303351 4.973489 0.000000 10 H 1.088388 2.488284 4.304823 2.478808 0.000000 11 C 3.789748 5.394061 4.700210 2.694195 4.655167 12 C 4.293238 4.669346 2.727705 4.664509 5.381590 13 H 4.289179 5.867606 5.143902 3.149076 5.113857 14 H 4.045358 5.891025 5.526452 2.448636 4.734735 15 H 4.830223 5.268640 3.359055 5.037674 5.899904 16 H 4.833387 4.731864 2.421957 5.544668 5.901843 17 S 5.159603 5.927582 4.245813 4.943607 6.191336 18 O 4.879843 6.189118 4.989245 4.018100 5.824064 19 O 5.014661 5.670895 4.245241 4.978283 5.960412 11 12 13 14 15 11 C 0.000000 12 C 2.931174 0.000000 13 H 1.111047 3.307703 0.000000 14 H 1.110206 3.936015 1.811968 0.000000 15 H 3.097577 1.108471 3.088664 4.192110 0.000000 16 H 4.007439 1.103408 4.408135 4.972090 1.776864 17 S 2.741933 1.846311 3.391958 3.431844 2.441308 18 O 1.433618 2.637242 2.015792 2.014046 2.839089 19 O 3.395845 2.664011 4.319884 3.794847 3.588783 16 17 18 19 16 H 0.000000 17 S 2.420750 0.000000 18 O 3.609824 1.671883 0.000000 19 O 2.933299 1.458572 2.609370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830534 -0.911760 0.153294 2 6 0 1.614515 -1.423035 -0.300957 3 6 0 0.512837 -0.571320 -0.484298 4 6 0 0.637426 0.801392 -0.199375 5 6 0 1.861410 1.302591 0.269632 6 6 0 2.954957 0.452615 0.439862 7 1 0 3.682177 -1.576375 0.291499 8 1 0 1.518714 -2.486420 -0.512363 9 1 0 1.960410 2.361715 0.505521 10 1 0 3.901564 0.849002 0.802357 11 6 0 -0.502609 1.755536 -0.402648 12 6 0 -0.793746 -1.108645 -0.953545 13 1 0 -0.505784 2.150211 -1.441227 14 1 0 -0.468568 2.603942 0.312618 15 1 0 -1.000328 -0.845041 -2.010211 16 1 0 -0.859117 -2.207553 -0.878458 17 16 0 -2.123764 -0.395537 0.110125 18 8 0 -1.818283 1.212063 -0.232656 19 8 0 -1.799315 -0.750205 1.487215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9769762 0.7850037 0.6574319 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 344.3839923480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000272 -0.002558 -0.001035 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770489006342E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.000093034 -0.000080486 -0.000123542 2 6 0.000189760 0.000063145 0.000385985 3 6 0.002688460 -0.000284775 0.002511206 4 6 0.000094282 -0.000230252 -0.000083675 5 6 -0.000114208 0.000034033 -0.000003355 6 6 0.000033088 0.000022912 -0.000053938 7 1 0.000018621 0.000019198 0.000012124 8 1 0.000057803 -0.000017099 -0.000082881 9 1 -0.000000563 -0.000024105 0.000011278 10 1 0.000000731 0.000014776 0.000053279 11 6 -0.000042444 -0.000020406 -0.000089372 12 6 0.002346134 -0.000133189 -0.003608321 13 1 -0.000022948 0.000108755 0.000011308 14 1 0.000076388 -0.000052892 -0.000128674 15 1 -0.001065566 -0.000649550 -0.002496796 16 1 -0.001881046 -0.000302130 0.001596015 17 16 -0.004080230 0.001415646 0.002159456 18 8 0.001132152 0.000255165 -0.000008422 19 8 0.000476552 -0.000138746 -0.000061676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080230 RMS 0.001119273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009758908 RMS 0.001734011 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 DE= 4.22D-05 DEPred=-3.28D-04 R=-1.29D-01 Trust test=-1.29D-01 RLast= 9.83D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54265. Iteration 1 RMS(Cart)= 0.00950215 RMS(Int)= 0.00009761 Iteration 2 RMS(Cart)= 0.00009917 RMS(Int)= 0.00002038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63645 0.00009 -0.00007 0.00000 -0.00007 2.63639 R2 2.64502 0.00016 -0.00004 0.00000 -0.00004 2.64499 R3 2.05808 -0.00003 0.00000 0.00000 0.00000 2.05808 R4 2.65419 -0.00025 0.00010 0.00000 0.00010 2.65429 R5 2.05682 -0.00001 0.00000 0.00000 0.00000 2.05682 R6 2.65978 0.00064 0.00042 0.00000 0.00042 2.66020 R7 2.81314 -0.00208 -0.00173 0.00000 -0.00173 2.81141 R8 2.65189 -0.00009 -0.00001 0.00000 -0.00001 2.65188 R9 2.83546 -0.00072 0.00060 0.00000 0.00060 2.83607 R10 2.63702 -0.00005 -0.00002 0.00000 -0.00002 2.63701 R11 2.05901 -0.00003 -0.00003 0.00000 -0.00003 2.05898 R12 2.05676 -0.00002 0.00000 0.00000 0.00000 2.05676 R13 2.09957 0.00007 0.00014 0.00000 0.00014 2.09971 R14 2.09799 0.00007 0.00033 0.00000 0.00033 2.09831 R15 2.70914 -0.00289 0.00076 0.00000 0.00076 2.70991 R16 2.09471 -0.00264 -0.00813 0.00000 -0.00813 2.08658 R17 2.08514 0.00035 0.00055 0.00000 0.00055 2.08569 R18 3.15940 -0.00203 -0.00007 0.00000 -0.00007 3.15933 R19 2.75630 0.00003 0.00021 0.00000 0.00021 2.75651 A1 2.09597 0.00018 0.00001 0.00000 0.00001 2.09598 A2 2.09354 -0.00010 0.00000 0.00000 0.00000 2.09354 A3 2.09366 -0.00009 -0.00001 0.00000 -0.00001 2.09364 A4 2.09895 0.00005 0.00004 0.00000 0.00004 2.09898 A5 2.09208 0.00001 -0.00006 0.00000 -0.00006 2.09202 A6 2.09216 -0.00006 0.00001 0.00000 0.00001 2.09217 A7 2.08928 -0.00040 -0.00002 0.00000 -0.00002 2.08926 A8 2.10680 -0.00095 -0.00039 0.00000 -0.00038 2.10642 A9 2.08694 0.00134 0.00028 0.00000 0.00028 2.08722 A10 2.08655 0.00047 -0.00016 0.00000 -0.00016 2.08639 A11 2.12411 -0.00147 0.00046 0.00000 0.00046 2.12456 A12 2.07243 0.00101 -0.00034 0.00000 -0.00033 2.07209 A13 2.10219 -0.00032 0.00010 0.00000 0.00010 2.10229 A14 2.09298 0.00016 -0.00007 0.00000 -0.00007 2.09291 A15 2.08802 0.00016 -0.00003 0.00000 -0.00003 2.08798 A16 2.09336 0.00002 0.00005 0.00000 0.00005 2.09341 A17 2.09499 -0.00001 -0.00004 0.00000 -0.00004 2.09494 A18 2.09481 -0.00001 0.00000 0.00000 0.00000 2.09481 A19 1.93339 0.00186 -0.00047 0.00000 -0.00047 1.93292 A20 1.95559 0.00078 0.00014 0.00000 0.00014 1.95573 A21 2.02657 -0.00577 0.00090 0.00000 0.00090 2.02747 A22 1.90802 -0.00037 -0.00033 0.00000 -0.00033 1.90769 A23 1.81613 -0.00011 -0.00066 0.00000 -0.00066 1.81548 A24 1.81465 0.00372 0.00036 0.00000 0.00036 1.81501 A25 1.95867 -0.00152 -0.02510 0.00000 -0.02503 1.93364 A26 1.97146 -0.00225 -0.00126 0.00000 -0.00120 1.97026 A27 1.86572 0.00047 0.00075 0.00000 0.00088 1.86660 A28 1.96789 0.00070 0.00133 0.00000 0.00133 1.96922 A29 2.16098 -0.00976 -0.00014 0.00000 -0.00014 2.16084 D1 0.00966 0.00011 -0.00152 0.00000 -0.00152 0.00814 D2 -3.12999 0.00074 0.00201 0.00000 0.00201 -3.12798 D3 -3.13914 -0.00023 -0.00195 0.00000 -0.00195 -3.14109 D4 0.00439 0.00040 0.00158 0.00000 0.00158 0.00597 D5 -0.00109 -0.00036 0.00001 0.00000 0.00001 -0.00108 D6 3.13239 -0.00017 0.00097 0.00000 0.00097 3.13336 D7 -3.13547 -0.00002 0.00043 0.00000 0.00043 -3.13504 D8 -0.00199 0.00017 0.00140 0.00000 0.00140 -0.00059 D9 -0.00714 0.00061 0.00190 0.00000 0.00190 -0.00524 D10 -3.12923 0.00162 0.00814 0.00000 0.00814 -3.12109 D11 3.13251 -0.00002 -0.00162 0.00000 -0.00162 3.13089 D12 0.01042 0.00099 0.00461 0.00000 0.00461 0.01504 D13 -0.00386 -0.00109 -0.00078 0.00000 -0.00078 -0.00465 D14 3.12192 -0.00104 -0.00318 0.00000 -0.00318 3.11875 D15 3.11845 -0.00211 -0.00696 0.00000 -0.00696 3.11149 D16 -0.03895 -0.00207 -0.00935 0.00000 -0.00935 -0.04830 D17 -1.85304 -0.00060 -0.00981 0.00000 -0.00976 -1.86280 D18 0.25767 -0.00275 -0.02748 0.00000 -0.02753 0.23014 D19 1.30803 0.00043 -0.00358 0.00000 -0.00353 1.30451 D20 -2.86445 -0.00172 -0.02125 0.00000 -0.02130 -2.88574 D21 0.01245 0.00085 -0.00072 0.00000 -0.00072 0.01173 D22 -3.12647 0.00032 -0.00153 0.00000 -0.00153 -3.12800 D23 -3.11381 0.00083 0.00159 0.00000 0.00159 -3.11221 D24 0.03046 0.00030 0.00079 0.00000 0.00079 0.03124 D25 -1.53379 -0.00068 -0.00009 0.00000 -0.00009 -1.53389 D26 2.61357 -0.00210 0.00058 0.00000 0.00058 2.61415 D27 0.53227 -0.00342 -0.00069 0.00000 -0.00069 0.53158 D28 1.59212 -0.00064 -0.00247 0.00000 -0.00247 1.58965 D29 -0.54370 -0.00206 -0.00180 0.00000 -0.00180 -0.54550 D30 -2.62501 -0.00338 -0.00306 0.00000 -0.00306 -2.62807 D31 -0.01001 -0.00013 0.00112 0.00000 0.00112 -0.00890 D32 3.13969 -0.00031 0.00015 0.00000 0.00015 3.13984 D33 3.12892 0.00040 0.00192 0.00000 0.00192 3.13084 D34 -0.00457 0.00022 0.00096 0.00000 0.00096 -0.00361 D35 -0.04273 -0.00125 -0.00208 0.00000 -0.00208 -0.04480 D36 2.08661 -0.00244 -0.00261 0.00000 -0.00261 2.08400 D37 -2.19918 -0.00144 -0.00309 0.00000 -0.00309 -2.20227 D38 1.28605 0.00109 0.02270 0.00000 0.02270 1.30874 Item Value Threshold Converged? Maximum Force 0.009759 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.060922 0.001800 NO RMS Displacement 0.009522 0.001200 NO Predicted change in Energy=-1.045758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.828912 -1.066779 0.069100 2 6 0 -1.596787 -1.390748 0.637660 3 6 0 -0.542888 -0.462393 0.619686 4 6 0 -0.732426 0.796585 0.019091 5 6 0 -1.972253 1.107200 -0.560253 6 6 0 -3.017671 0.183331 -0.531450 7 1 0 -3.642751 -1.790298 0.086297 8 1 0 -1.450105 -2.368668 1.092435 9 1 0 -2.121604 2.075007 -1.037951 10 1 0 -3.976903 0.432169 -0.981498 11 6 0 0.352661 1.833194 -0.000300 12 6 0 0.782840 -0.807346 1.200031 13 1 0 0.314817 2.459839 0.916471 14 1 0 0.288235 2.487537 -0.895076 15 1 0 0.941215 -0.279345 2.156757 16 1 0 0.893875 -1.886024 1.405631 17 16 0 2.094997 -0.284137 0.022746 18 8 0 1.698640 1.339251 -0.028139 19 8 0 1.845179 -0.967565 -1.241479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395117 0.000000 3 C 2.427825 1.404589 0.000000 4 C 2.805330 2.431907 1.407716 0.000000 5 C 2.419944 2.795660 2.428777 1.403314 0.000000 6 C 1.399666 2.421458 2.804751 2.429304 1.395443 7 H 1.089087 2.156296 3.414233 3.894415 3.406477 8 H 2.154818 1.088422 2.163428 3.418473 3.884028 9 H 3.405387 3.885173 3.417382 2.163681 1.089565 10 H 2.160667 3.407294 3.893134 3.414763 2.156788 11 C 4.305469 3.821144 2.540887 1.500782 2.499167 12 C 3.793556 2.513811 1.487733 2.502648 3.788749 13 H 4.799802 4.308015 3.059931 2.160654 3.039907 14 H 4.824873 4.576427 3.418677 2.176412 2.669690 15 H 4.380893 3.159798 2.144448 2.920328 4.218168 16 H 4.039384 2.653012 2.169960 3.429831 4.586805 17 S 4.985935 3.902816 2.710451 3.026928 4.337998 18 O 5.128075 4.330822 2.947888 2.491345 3.716510 19 O 4.855366 3.944284 3.069527 3.368280 4.397897 6 7 8 9 10 6 C 0.000000 7 H 2.160451 0.000000 8 H 3.406900 2.480831 0.000000 9 H 2.153582 4.303302 4.973500 0.000000 10 H 1.088388 2.488213 4.304718 2.478757 0.000000 11 C 3.789895 5.394489 4.701029 2.693915 4.655184 12 C 4.292244 4.668239 2.726784 4.663938 5.380578 13 H 4.287708 5.866447 5.143967 3.147064 5.112005 14 H 4.046060 5.891996 5.527635 2.449065 4.735336 15 H 4.807630 5.251907 3.349099 5.012982 5.877310 16 H 4.830601 4.725546 2.413562 5.545627 5.898888 17 S 5.163819 5.932479 4.249382 4.946752 6.195931 18 O 4.881911 6.191738 4.991887 4.019368 5.826102 19 O 5.047377 5.705896 4.274241 5.003402 5.993620 11 12 13 14 15 11 C 0.000000 12 C 2.932286 0.000000 13 H 1.111119 3.312695 0.000000 14 H 1.110379 3.935780 1.811954 0.000000 15 H 3.076054 1.104170 3.071451 4.170816 0.000000 16 H 4.012747 1.103697 4.411475 4.978764 1.774218 17 S 2.742144 1.838886 3.390750 3.433505 2.425950 18 O 1.434020 2.637227 2.015681 2.014791 2.822643 19 O 3.407695 2.667435 4.329648 3.805495 3.583128 16 17 18 19 16 H 0.000000 17 S 2.433332 0.000000 18 O 3.620185 1.671848 0.000000 19 O 2.959010 1.458681 2.610568 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834359 -0.913324 0.155603 2 6 0 1.618724 -1.424219 -0.299994 3 6 0 0.516680 -0.572621 -0.482062 4 6 0 0.641275 0.800209 -0.196622 5 6 0 1.865367 1.301067 0.272454 6 6 0 2.958652 0.450848 0.443091 7 1 0 3.685717 -1.578155 0.294529 8 1 0 1.522542 -2.487788 -0.510308 9 1 0 1.964864 2.360343 0.507374 10 1 0 3.905261 0.847052 0.805778 11 6 0 -0.497707 1.755627 -0.402153 12 6 0 -0.791353 -1.111427 -0.942592 13 1 0 -0.497790 2.150411 -1.440773 14 1 0 -0.464263 2.604301 0.313091 15 1 0 -0.982269 -0.831788 -1.993565 16 1 0 -0.845376 -2.212434 -0.887704 17 16 0 -2.124148 -0.393864 0.101565 18 8 0 -1.815134 1.214071 -0.236263 19 8 0 -1.832154 -0.747456 1.486289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9793048 0.7822182 0.6551301 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 344.2505668964 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000125 -0.001168 -0.000472 Ang= -0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000146 0.001391 0.000563 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771963665406E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 0.000026482 -0.000030587 -0.000039324 2 6 0.000205649 0.000037551 0.000136610 3 6 0.001643816 -0.000763899 -0.000089478 4 6 0.000216215 -0.000147589 0.000070234 5 6 -0.000092978 0.000071765 0.000118922 6 6 -0.000001344 0.000032801 0.000014170 7 1 -0.000001975 0.000020010 0.000036801 8 1 0.000025673 0.000001995 -0.000014241 9 1 0.000013835 -0.000020795 -0.000048465 10 1 0.000003195 0.000004603 0.000008226 11 6 0.000137124 -0.000046852 -0.000173207 12 6 -0.000656092 0.000212682 -0.002360599 13 1 -0.000072275 0.000113227 -0.000029639 14 1 0.000084976 -0.000158116 -0.000051262 15 1 0.000672383 -0.000097065 0.000914702 16 1 -0.000799152 0.000064761 0.000502597 17 16 -0.001231481 0.000445498 0.000390798 18 8 0.000058408 0.000163243 0.000148289 19 8 -0.000232457 0.000096767 0.000464866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360599 RMS 0.000495832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004532270 RMS 0.000797821 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 8 7 9 ITU= 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01013 0.01166 0.01559 0.01622 0.01855 Eigenvalues --- 0.02076 0.02083 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04846 0.06473 0.07146 0.10386 Eigenvalues --- 0.12368 0.12887 0.15420 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16569 0.21999 0.22534 Eigenvalues --- 0.23623 0.24409 0.24720 0.24971 0.27975 Eigenvalues --- 0.31892 0.32464 0.32530 0.32776 0.33266 Eigenvalues --- 0.34865 0.34918 0.34995 0.34999 0.37811 Eigenvalues --- 0.39880 0.40578 0.41493 0.43892 0.45242 Eigenvalues --- 0.45430 0.45847 0.46262 0.87548 1.04150 Eigenvalues --- 9.74107 RFO step: Lambda=-1.24184282D-04 EMin= 1.01307759D-02 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.00972933 RMS(Int)= 0.00005453 Iteration 2 RMS(Cart)= 0.00006940 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63639 0.00004 0.00000 -0.00020 -0.00020 2.63619 R2 2.64499 0.00004 0.00000 -0.00040 -0.00040 2.64459 R3 2.05808 -0.00001 0.00000 -0.00003 -0.00003 2.05804 R4 2.65429 -0.00019 0.00000 -0.00031 -0.00031 2.65398 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R6 2.66020 0.00021 0.00000 0.00143 0.00143 2.66163 R7 2.81141 -0.00111 0.00000 -0.00413 -0.00413 2.80728 R8 2.65188 -0.00002 0.00000 0.00031 0.00031 2.65219 R9 2.83607 -0.00049 0.00000 -0.00008 -0.00008 2.83599 R10 2.63701 -0.00004 0.00000 -0.00028 -0.00028 2.63673 R11 2.05898 0.00000 0.00000 0.00002 0.00002 2.05900 R12 2.05676 -0.00001 0.00000 -0.00002 -0.00002 2.05674 R13 2.09971 0.00004 0.00000 0.00010 0.00010 2.09981 R14 2.09831 -0.00006 0.00000 -0.00033 -0.00033 2.09798 R15 2.70991 -0.00158 0.00000 -0.00299 -0.00299 2.70692 R16 2.08658 0.00084 0.00000 0.00707 0.00707 2.09365 R17 2.08569 -0.00005 0.00000 -0.00044 -0.00044 2.08524 R18 3.15933 -0.00085 0.00000 -0.00252 -0.00252 3.15682 R19 2.75651 -0.00041 0.00000 -0.00025 -0.00025 2.75626 A1 2.09598 0.00006 0.00000 -0.00025 -0.00025 2.09572 A2 2.09354 -0.00004 0.00000 0.00010 0.00010 2.09363 A3 2.09364 -0.00003 0.00000 0.00017 0.00017 2.09381 A4 2.09898 0.00006 0.00000 0.00116 0.00116 2.10014 A5 2.09202 -0.00001 0.00000 -0.00038 -0.00038 2.09164 A6 2.09217 -0.00005 0.00000 -0.00077 -0.00077 2.09140 A7 2.08926 -0.00018 0.00000 -0.00081 -0.00082 2.08844 A8 2.10642 -0.00066 0.00000 -0.00582 -0.00584 2.10058 A9 2.08722 0.00083 0.00000 0.00685 0.00684 2.09406 A10 2.08639 0.00019 0.00000 -0.00073 -0.00072 2.08567 A11 2.12456 -0.00046 0.00000 0.00484 0.00484 2.12941 A12 2.07209 0.00027 0.00000 -0.00409 -0.00409 2.06800 A13 2.10229 -0.00011 0.00000 0.00100 0.00099 2.10329 A14 2.09291 0.00006 0.00000 -0.00047 -0.00047 2.09244 A15 2.08798 0.00005 0.00000 -0.00052 -0.00052 2.08746 A16 2.09341 -0.00002 0.00000 -0.00038 -0.00039 2.09302 A17 2.09494 0.00001 0.00000 0.00022 0.00023 2.09517 A18 2.09481 0.00001 0.00000 0.00016 0.00016 2.09497 A19 1.93292 0.00105 0.00000 0.00097 0.00097 1.93389 A20 1.95573 0.00025 0.00000 -0.00022 -0.00023 1.95550 A21 2.02747 -0.00290 0.00000 -0.00202 -0.00202 2.02544 A22 1.90769 -0.00017 0.00000 0.00066 0.00066 1.90835 A23 1.81548 0.00022 0.00000 0.00153 0.00154 1.81701 A24 1.81501 0.00161 0.00000 -0.00080 -0.00080 1.81421 A25 1.93364 0.00127 0.00000 0.01403 0.01405 1.94769 A26 1.97026 -0.00140 0.00000 -0.01157 -0.01155 1.95871 A27 1.86660 -0.00045 0.00000 -0.00895 -0.00892 1.85769 A28 1.96922 0.00007 0.00000 -0.00130 -0.00130 1.96792 A29 2.16084 -0.00453 0.00000 -0.00723 -0.00723 2.15360 D1 0.00814 0.00007 0.00000 0.00011 0.00012 0.00826 D2 -3.12798 0.00023 0.00000 -0.00193 -0.00191 -3.12990 D3 -3.14109 -0.00004 0.00000 0.00153 0.00152 -3.13956 D4 0.00597 0.00012 0.00000 -0.00051 -0.00051 0.00547 D5 -0.00108 -0.00012 0.00000 -0.00042 -0.00042 -0.00150 D6 3.13336 -0.00009 0.00000 -0.00052 -0.00052 3.13284 D7 -3.13504 -0.00001 0.00000 -0.00183 -0.00183 -3.13687 D8 -0.00059 0.00002 0.00000 -0.00193 -0.00193 -0.00252 D9 -0.00524 0.00018 0.00000 0.00143 0.00143 -0.00381 D10 -3.12109 0.00045 0.00000 -0.00896 -0.00892 -3.13001 D11 3.13089 0.00002 0.00000 0.00347 0.00346 3.13435 D12 0.01504 0.00030 0.00000 -0.00692 -0.00689 0.00815 D13 -0.00465 -0.00038 0.00000 -0.00265 -0.00265 -0.00730 D14 3.11875 -0.00023 0.00000 -0.00074 -0.00074 3.11801 D15 3.11149 -0.00067 0.00000 0.00744 0.00747 3.11896 D16 -0.04830 -0.00053 0.00000 0.00935 0.00938 -0.03892 D17 -1.86280 -0.00008 0.00000 0.01213 0.01214 -1.85066 D18 0.23014 -0.00071 0.00000 0.00267 0.00266 0.23280 D19 1.30451 0.00021 0.00000 0.00186 0.00187 1.30638 D20 -2.88574 -0.00041 0.00000 -0.00759 -0.00761 -2.89335 D21 0.01173 0.00033 0.00000 0.00236 0.00237 0.01410 D22 -3.12800 0.00017 0.00000 0.00310 0.00310 -3.12490 D23 -3.11221 0.00019 0.00000 0.00042 0.00044 -3.11178 D24 0.03124 0.00004 0.00000 0.00116 0.00117 0.03241 D25 -1.53389 -0.00038 0.00000 -0.01145 -0.01144 -1.54533 D26 2.61415 -0.00110 0.00000 -0.01284 -0.01284 2.60131 D27 0.53158 -0.00130 0.00000 -0.01009 -0.01009 0.52149 D28 1.58965 -0.00023 0.00000 -0.00952 -0.00952 1.58013 D29 -0.54550 -0.00095 0.00000 -0.01092 -0.01092 -0.55641 D30 -2.62807 -0.00116 0.00000 -0.00817 -0.00817 -2.63624 D31 -0.00890 -0.00008 0.00000 -0.00083 -0.00084 -0.00973 D32 3.13984 -0.00012 0.00000 -0.00073 -0.00073 3.13910 D33 3.13084 0.00008 0.00000 -0.00157 -0.00156 3.12927 D34 -0.00361 0.00004 0.00000 -0.00147 -0.00146 -0.00507 D35 -0.04480 -0.00093 0.00000 0.00554 0.00554 -0.03926 D36 2.08400 -0.00118 0.00000 0.00668 0.00668 2.09068 D37 -2.20227 -0.00066 0.00000 0.00770 0.00770 -2.19457 D38 1.30874 -0.00085 0.00000 -0.00134 -0.00134 1.30740 Item Value Threshold Converged? Maximum Force 0.004532 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.037151 0.001800 NO RMS Displacement 0.009728 0.001200 NO Predicted change in Energy=-6.229136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825002 -1.066903 0.069526 2 6 0 -1.591388 -1.391465 0.634247 3 6 0 -0.536711 -0.464267 0.615123 4 6 0 -0.728107 0.796811 0.017753 5 6 0 -1.969395 1.107070 -0.559046 6 6 0 -3.015032 0.183708 -0.529085 7 1 0 -3.639278 -1.789836 0.089421 8 1 0 -1.444421 -2.369284 1.089133 9 1 0 -2.119462 2.074833 -1.036635 10 1 0 -3.975173 0.433317 -0.976741 11 6 0 0.352480 1.837961 -0.005944 12 6 0 0.781688 -0.814688 1.203240 13 1 0 0.309794 2.471880 0.905665 14 1 0 0.288760 2.484162 -0.906454 15 1 0 0.947106 -0.298882 2.169701 16 1 0 0.874216 -1.895368 1.406219 17 16 0 2.085878 -0.276435 0.027727 18 8 0 1.698175 1.347531 -0.027461 19 8 0 1.836033 -0.959337 -1.236626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395010 0.000000 3 C 2.428399 1.404424 0.000000 4 C 2.805901 2.431846 1.408475 0.000000 5 C 2.419365 2.794551 2.429065 1.403479 0.000000 6 C 1.399455 2.421007 2.805559 2.430011 1.395296 7 H 1.089069 2.156244 3.414589 3.894970 3.406036 8 H 2.154483 1.088416 2.162802 3.418350 3.882927 9 H 3.404686 3.884061 3.417665 2.163549 1.089577 10 H 2.160608 3.406984 3.893932 3.415345 2.156746 11 C 4.305848 3.823305 2.544924 1.500741 2.496242 12 C 3.789082 2.507572 1.485548 2.506351 3.790418 13 H 4.800944 4.314348 3.069519 2.161361 3.033610 14 H 4.822667 4.574844 3.419039 2.176081 2.667647 15 H 4.385134 3.161537 2.155407 2.939008 4.234235 16 H 4.019617 2.632311 2.159768 3.426822 4.578539 17 S 4.974267 3.890173 2.694121 3.011722 4.324769 18 O 5.128161 4.331419 2.947922 2.488410 3.713688 19 O 4.841783 3.928628 3.050244 3.351468 4.382972 6 7 8 9 10 6 C 0.000000 7 H 2.160349 0.000000 8 H 3.406350 2.480440 0.000000 9 H 2.153139 4.302732 4.972398 0.000000 10 H 1.088380 2.488360 4.304313 2.478270 0.000000 11 C 3.788188 5.394825 4.704142 2.688667 4.652316 12 C 4.291018 4.662237 2.717600 4.667231 5.379365 13 H 4.283539 5.867167 5.152456 3.135516 5.104913 14 H 4.043456 5.889678 5.526501 2.446228 4.732021 15 H 4.818183 5.252184 3.342692 5.031795 5.887703 16 H 4.816037 4.702842 2.387722 5.540049 5.883693 17 S 5.151801 5.922128 4.239057 4.934188 6.184581 18 O 4.880618 6.192345 4.993737 4.015191 5.824414 19 O 5.033886 5.694485 4.261277 4.989201 5.981400 11 12 13 14 15 11 C 0.000000 12 C 2.946675 0.000000 13 H 1.111173 3.333582 0.000000 14 H 1.110204 3.946669 1.812283 0.000000 15 H 3.106946 1.107911 3.111444 4.200177 0.000000 16 H 4.025439 1.103463 4.431928 4.987133 1.771153 17 S 2.734315 1.836425 3.387992 3.423919 2.425976 18 O 1.432439 2.651371 2.015561 2.012712 2.846455 19 O 3.397115 2.661863 4.323433 3.789558 3.581824 16 17 18 19 16 H 0.000000 17 S 2.447307 0.000000 18 O 3.640157 1.670517 0.000000 19 O 2.964098 1.458549 2.608204 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.832360 -0.907688 0.155081 2 6 0 1.615954 -1.423099 -0.292985 3 6 0 0.510604 -0.575980 -0.474637 4 6 0 0.633648 0.799475 -0.197535 5 6 0 1.858592 1.304303 0.265512 6 6 0 2.954638 0.457839 0.435899 7 1 0 3.686130 -1.569802 0.292027 8 1 0 1.522030 -2.487549 -0.499806 9 1 0 1.956307 2.364575 0.496713 10 1 0 3.901601 0.858014 0.793240 11 6 0 -0.503995 1.756798 -0.401315 12 6 0 -0.789116 -1.126588 -0.937682 13 1 0 -0.502368 2.156735 -1.438018 14 1 0 -0.471917 2.601318 0.318623 15 1 0 -0.988877 -0.865418 -1.995676 16 1 0 -0.821455 -2.227876 -0.876452 17 16 0 -2.115082 -0.394646 0.100844 18 8 0 -1.819628 1.214133 -0.238512 19 8 0 -1.819904 -0.742386 1.486237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9782470 0.7860753 0.6569983 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 344.4097208510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001779 -0.000489 -0.000953 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771844469354E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -0.000072940 -0.000128813 -0.000060054 2 6 -0.000341890 -0.000117430 0.000006327 3 6 -0.000614119 0.001170959 0.000959322 4 6 -0.000143462 -0.000633546 0.000018427 5 6 0.000002855 0.000048085 0.000021506 6 6 -0.000062289 0.000006250 -0.000060069 7 1 0.000000862 -0.000010764 -0.000007063 8 1 -0.000025663 -0.000107193 -0.000063851 9 1 -0.000020366 0.000040187 0.000005522 10 1 -0.000012171 0.000015992 0.000018792 11 6 -0.000417508 0.000293593 -0.000010408 12 6 -0.000268512 0.001894059 -0.000710410 13 1 -0.000138694 0.000103229 -0.000061448 14 1 -0.000181176 0.000103131 -0.000130054 15 1 -0.000367757 -0.000480446 -0.000963287 16 1 0.000937164 -0.000107022 -0.000053239 17 16 0.002193796 -0.001406620 0.000305353 18 8 -0.000107704 -0.000658909 0.000891797 19 8 -0.000360425 -0.000024741 -0.000107163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193796 RMS 0.000565836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004142324 RMS 0.000977800 Search for a local minimum. Step number 10 out of a maximum of 96 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 2 1 4 3 6 5 8 7 9 10 DE= 1.19D-05 DEPred=-6.23D-05 R=-1.91D-01 Trust test=-1.91D-01 RLast= 4.52D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00854 0.01173 0.01605 0.01641 0.01868 Eigenvalues --- 0.02074 0.02087 0.02097 0.02118 0.02120 Eigenvalues --- 0.02132 0.04862 0.06143 0.07186 0.12069 Eigenvalues --- 0.12353 0.12994 0.15677 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16531 0.21999 0.22540 Eigenvalues --- 0.23511 0.24343 0.24619 0.24971 0.31203 Eigenvalues --- 0.32070 0.32466 0.32530 0.33238 0.34865 Eigenvalues --- 0.34918 0.34993 0.34999 0.36237 0.37280 Eigenvalues --- 0.39913 0.40422 0.41489 0.44247 0.45297 Eigenvalues --- 0.45792 0.46260 0.74738 0.89172 1.04331 Eigenvalues --- 9.08424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.54172729D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45668 0.54332 Iteration 1 RMS(Cart)= 0.00987955 RMS(Int)= 0.00003761 Iteration 2 RMS(Cart)= 0.00007166 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63619 0.00024 0.00011 0.00002 0.00013 2.63632 R2 2.64459 0.00045 0.00022 0.00006 0.00027 2.64486 R3 2.05804 0.00001 0.00002 -0.00002 0.00000 2.05804 R4 2.65398 0.00030 0.00017 0.00005 0.00022 2.65420 R5 2.05681 0.00007 0.00001 0.00008 0.00009 2.05689 R6 2.66163 -0.00282 -0.00078 -0.00136 -0.00214 2.65949 R7 2.80728 -0.00072 0.00224 -0.00574 -0.00350 2.80378 R8 2.65219 -0.00007 -0.00017 0.00024 0.00007 2.65226 R9 2.83599 -0.00041 0.00004 -0.00008 -0.00004 2.83595 R10 2.63673 0.00031 0.00015 0.00004 0.00019 2.63692 R11 2.05900 0.00004 -0.00001 0.00006 0.00005 2.05905 R12 2.05674 0.00001 0.00001 -0.00001 0.00000 2.05674 R13 2.09981 0.00001 -0.00006 0.00016 0.00011 2.09992 R14 2.09798 0.00018 0.00018 0.00004 0.00022 2.09820 R15 2.70692 0.00232 0.00162 0.00040 0.00203 2.70895 R16 2.09365 -0.00112 -0.00384 0.00283 -0.00101 2.09264 R17 2.08524 0.00017 0.00024 -0.00001 0.00023 2.08548 R18 3.15682 0.00182 0.00137 -0.00031 0.00106 3.15788 R19 2.75626 0.00017 0.00013 -0.00003 0.00011 2.75637 A1 2.09572 -0.00012 0.00014 -0.00024 -0.00010 2.09562 A2 2.09363 0.00006 -0.00005 0.00008 0.00003 2.09366 A3 2.09381 0.00006 -0.00009 0.00017 0.00008 2.09389 A4 2.10014 -0.00066 -0.00063 0.00002 -0.00061 2.09953 A5 2.09164 0.00026 0.00021 -0.00003 0.00018 2.09182 A6 2.09140 0.00039 0.00042 0.00001 0.00043 2.09182 A7 2.08844 0.00074 0.00044 0.00036 0.00080 2.08925 A8 2.10058 0.00296 0.00317 -0.00074 0.00244 2.10302 A9 2.09406 -0.00371 -0.00371 0.00035 -0.00336 2.09070 A10 2.08567 0.00060 0.00039 -0.00018 0.00022 2.08588 A11 2.12941 -0.00290 -0.00263 0.00088 -0.00175 2.12766 A12 2.06800 0.00230 0.00222 -0.00069 0.00153 2.06953 A13 2.10329 -0.00054 -0.00054 0.00018 -0.00036 2.10292 A14 2.09244 0.00028 0.00026 -0.00005 0.00021 2.09265 A15 2.08746 0.00026 0.00028 -0.00013 0.00015 2.08761 A16 2.09302 -0.00003 0.00021 -0.00015 0.00006 2.09308 A17 2.09517 0.00002 -0.00012 0.00011 -0.00001 2.09516 A18 2.09497 0.00001 -0.00009 0.00003 -0.00006 2.09492 A19 1.93389 -0.00007 -0.00053 -0.00101 -0.00154 1.93235 A20 1.95550 -0.00029 0.00012 -0.00085 -0.00073 1.95477 A21 2.02544 0.00038 0.00110 0.00214 0.00324 2.02868 A22 1.90835 -0.00001 -0.00036 -0.00050 -0.00086 1.90749 A23 1.81701 -0.00041 -0.00083 0.00031 -0.00052 1.81649 A24 1.81421 0.00041 0.00044 -0.00005 0.00039 1.81460 A25 1.94769 -0.00052 -0.00763 0.00449 -0.00316 1.94453 A26 1.95871 0.00163 0.00628 -0.00583 0.00043 1.95914 A27 1.85769 -0.00020 0.00484 -0.00744 -0.00262 1.85507 A28 1.96792 -0.00038 0.00071 -0.00174 -0.00103 1.96689 A29 2.15360 0.00414 0.00393 0.00331 0.00724 2.16084 D1 0.00826 0.00006 -0.00006 0.00049 0.00042 0.00868 D2 -3.12990 0.00020 0.00104 0.00093 0.00197 -3.12793 D3 -3.13956 -0.00002 -0.00083 0.00119 0.00036 -3.13920 D4 0.00547 0.00012 0.00028 0.00164 0.00191 0.00738 D5 -0.00150 -0.00001 0.00023 0.00078 0.00101 -0.00050 D6 3.13284 -0.00002 0.00028 0.00002 0.00031 3.13315 D7 -3.13687 0.00007 0.00099 0.00007 0.00107 -3.13580 D8 -0.00252 0.00005 0.00105 -0.00068 0.00037 -0.00215 D9 -0.00381 -0.00005 -0.00078 -0.00131 -0.00209 -0.00590 D10 -3.13001 0.00050 0.00485 0.00035 0.00519 -3.12482 D11 3.13435 -0.00019 -0.00188 -0.00176 -0.00364 3.13071 D12 0.00815 0.00036 0.00374 -0.00009 0.00364 0.01179 D13 -0.00730 -0.00002 0.00144 0.00087 0.00231 -0.00498 D14 3.11801 0.00007 0.00040 0.00197 0.00237 3.12038 D15 3.11896 -0.00051 -0.00406 -0.00079 -0.00486 3.11410 D16 -0.03892 -0.00043 -0.00510 0.00030 -0.00480 -0.04373 D17 -1.85066 -0.00028 -0.00660 0.01691 0.01031 -1.84035 D18 0.23280 0.00022 -0.00145 0.00651 0.00507 0.23787 D19 1.30638 0.00024 -0.00102 0.01858 0.01755 1.32393 D20 -2.89335 0.00073 0.00413 0.00818 0.01232 -2.88103 D21 0.01410 0.00007 -0.00129 0.00039 -0.00090 0.01320 D22 -3.12490 0.00001 -0.00168 0.00125 -0.00044 -3.12534 D23 -3.11178 0.00004 -0.00024 -0.00069 -0.00093 -3.11270 D24 0.03241 -0.00002 -0.00063 0.00018 -0.00046 0.03195 D25 -1.54533 -0.00045 0.00622 -0.01791 -0.01169 -1.55702 D26 2.60131 -0.00017 0.00698 -0.01593 -0.00895 2.59236 D27 0.52149 -0.00078 0.00548 -0.01678 -0.01129 0.51020 D28 1.58013 -0.00038 0.00517 -0.01682 -0.01164 1.56849 D29 -0.55641 -0.00010 0.00593 -0.01484 -0.00891 -0.56532 D30 -2.63624 -0.00071 0.00444 -0.01569 -0.01125 -2.64748 D31 -0.00973 -0.00006 0.00045 -0.00122 -0.00076 -0.01050 D32 3.13910 -0.00004 0.00040 -0.00046 -0.00006 3.13904 D33 3.12927 0.00001 0.00085 -0.00207 -0.00123 3.12805 D34 -0.00507 0.00002 0.00079 -0.00132 -0.00053 -0.00560 D35 -0.03926 -0.00012 -0.00301 0.01246 0.00945 -0.02981 D36 2.09068 -0.00029 -0.00363 0.01270 0.00907 2.09975 D37 -2.19457 -0.00030 -0.00418 0.01225 0.00807 -2.18651 D38 1.30740 -0.00078 0.00073 -0.00461 -0.00388 1.30352 Item Value Threshold Converged? Maximum Force 0.004142 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.047428 0.001800 NO RMS Displacement 0.009917 0.001200 NO Predicted change in Energy=-6.451323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.828978 -1.065619 0.072593 2 6 0 -1.594460 -1.390629 0.635248 3 6 0 -0.540262 -0.462733 0.614942 4 6 0 -0.731392 0.796956 0.017220 5 6 0 -1.973476 1.108276 -0.557373 6 6 0 -3.019666 0.185464 -0.525159 7 1 0 -3.643316 -1.788453 0.093365 8 1 0 -1.446147 -2.369347 1.087867 9 1 0 -2.123621 2.075918 -1.035244 10 1 0 -3.980531 0.435611 -0.970959 11 6 0 0.351876 1.835236 -0.008537 12 6 0 0.780919 -0.811439 1.193080 13 1 0 0.303406 2.476434 0.897746 14 1 0 0.293334 2.475039 -0.914096 15 1 0 0.943149 -0.305849 2.164854 16 1 0 0.879879 -1.893379 1.386770 17 16 0 2.099250 -0.276035 0.040487 18 8 0 1.699066 1.345383 -0.017436 19 8 0 1.861131 -0.960024 -1.225606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395079 0.000000 3 C 2.428134 1.404542 0.000000 4 C 2.805730 2.431538 1.407344 0.000000 5 C 2.419620 2.794732 2.428270 1.403514 0.000000 6 C 1.399600 2.421121 2.804895 2.429876 1.395397 7 H 1.089067 2.156319 3.414458 3.894796 3.406298 8 H 2.154695 1.088462 2.163207 3.417987 3.883138 9 H 3.405009 3.884263 3.416853 2.163730 1.089602 10 H 2.160734 3.407109 3.893271 3.415257 2.156804 11 C 4.305737 3.822158 2.542694 1.500719 2.497389 12 C 3.788331 2.507801 1.483698 2.501332 3.786302 13 H 4.799880 4.315667 3.070904 2.160273 3.028765 14 H 4.822722 4.572486 3.415163 2.175633 2.670903 15 H 4.379926 3.155298 2.151127 2.938128 4.232845 16 H 4.020929 2.634369 2.158533 3.421952 4.575069 17 S 4.991182 3.903787 2.707744 3.027273 4.342908 18 O 5.130714 4.331175 2.946825 2.491807 3.719586 19 O 4.867607 3.948330 3.066203 3.369387 4.407790 6 7 8 9 10 6 C 0.000000 7 H 2.160523 0.000000 8 H 3.406593 2.480731 0.000000 9 H 2.153346 4.303091 4.972620 0.000000 10 H 1.088381 2.488566 4.304609 2.478478 0.000000 11 C 3.788923 5.394726 4.702500 2.690751 4.653489 12 C 4.288427 4.662380 2.719921 4.662468 5.376766 13 H 4.279721 5.866251 5.155451 3.128470 5.099915 14 H 4.045911 5.889784 5.522837 2.452681 4.735866 15 H 4.814713 5.246413 3.335665 5.031751 5.884362 16 H 4.814926 4.705656 2.392966 5.535565 5.882743 17 S 5.170709 5.938625 4.248388 4.951920 6.204289 18 O 4.885656 6.194696 4.991321 4.022754 5.830499 19 O 5.062109 5.720570 4.275096 5.013126 6.011461 11 12 13 14 15 11 C 0.000000 12 C 2.938171 0.000000 13 H 1.111231 3.335468 0.000000 14 H 1.110321 3.934319 1.811870 0.000000 15 H 3.107648 1.107377 3.123449 4.199468 0.000000 16 H 4.015997 1.103586 4.434718 4.972031 1.769087 17 S 2.741019 1.831154 3.396473 3.426510 2.418759 18 O 1.433512 2.638224 2.016110 2.014003 2.839079 19 O 3.401850 2.653108 4.329477 3.788758 3.572934 16 17 18 19 16 H 0.000000 17 S 2.432106 0.000000 18 O 3.623871 1.671077 0.000000 19 O 2.942535 1.458606 2.607842 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836833 -0.914025 0.153535 2 6 0 1.618042 -1.425687 -0.292554 3 6 0 0.515386 -0.574415 -0.472075 4 6 0 0.642047 0.799149 -0.192979 5 6 0 1.869212 1.300748 0.267800 6 6 0 2.963518 0.451177 0.434704 7 1 0 3.688897 -1.578693 0.288702 8 1 0 1.519894 -2.490077 -0.497956 9 1 0 1.969952 2.360474 0.500317 10 1 0 3.912347 0.848551 0.790219 11 6 0 -0.495564 1.757318 -0.392751 12 6 0 -0.788760 -1.117155 -0.925941 13 1 0 -0.487737 2.166891 -1.425719 14 1 0 -0.465781 2.595766 0.334525 15 1 0 -0.984417 -0.865410 -1.986426 16 1 0 -0.830359 -2.217758 -0.856342 17 16 0 -2.126553 -0.391569 0.092371 18 8 0 -1.814223 1.215550 -0.242466 19 8 0 -1.843557 -0.742712 1.479506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9867732 0.7818304 0.6535387 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 344.2962184718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000816 0.000917 0.001300 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772233808022E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 0.000028311 -0.000073728 0.000085397 2 6 -0.000428312 -0.000151097 0.000031858 3 6 -0.000454806 0.000671138 -0.000486031 4 6 -0.000093587 0.000004828 -0.000287735 5 6 -0.000144787 0.000093968 0.000005600 6 6 0.000067185 0.000072949 -0.000073583 7 1 0.000013412 0.000002816 -0.000015948 8 1 -0.000035717 -0.000023863 -0.000026679 9 1 -0.000014022 0.000010399 0.000028508 10 1 0.000001177 0.000008155 0.000022982 11 6 0.000082199 0.000057488 -0.000230704 12 6 0.000678357 -0.000396352 0.002062417 13 1 0.000091154 0.000031360 -0.000041031 14 1 -0.000031520 -0.000039458 -0.000129934 15 1 -0.000404918 -0.000106745 -0.000257580 16 1 0.000217939 -0.000762644 0.000384695 17 16 0.000201196 0.000340476 -0.001197973 18 8 -0.000019300 0.000348717 0.000668245 19 8 0.000246039 -0.000088406 -0.000542504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062417 RMS 0.000413834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002827444 RMS 0.000903053 Search for a local minimum. Step number 11 out of a maximum of 96 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 2 1 4 3 6 5 8 7 9 10 11 DE= -3.89D-05 DEPred=-6.45D-05 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 8.4090D-02 1.2700D-01 Trust test= 6.04D-01 RLast= 4.23D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00571 0.01304 0.01590 0.01703 0.02071 Eigenvalues --- 0.02084 0.02096 0.02117 0.02119 0.02130 Eigenvalues --- 0.02449 0.04844 0.06363 0.07192 0.12084 Eigenvalues --- 0.12367 0.13001 0.15951 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.17315 0.22000 0.22540 Eigenvalues --- 0.23509 0.24289 0.24762 0.24977 0.31953 Eigenvalues --- 0.32466 0.32517 0.32834 0.34864 0.34916 Eigenvalues --- 0.34984 0.34998 0.35120 0.36519 0.39542 Eigenvalues --- 0.39995 0.41313 0.44027 0.44206 0.45728 Eigenvalues --- 0.46253 0.46805 0.86511 0.91600 1.04016 Eigenvalues --- 9.43095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.87937637D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52768 0.24254 0.22978 Iteration 1 RMS(Cart)= 0.00671700 RMS(Int)= 0.00004163 Iteration 2 RMS(Cart)= 0.00007816 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63632 -0.00022 -0.00002 0.00004 0.00002 2.63634 R2 2.64486 -0.00024 -0.00004 0.00019 0.00015 2.64501 R3 2.05804 -0.00001 0.00001 -0.00003 -0.00002 2.05802 R4 2.65420 0.00058 -0.00003 0.00064 0.00061 2.65481 R5 2.05689 0.00001 -0.00004 0.00009 0.00005 2.05694 R6 2.65949 0.00170 0.00068 -0.00059 0.00009 2.65958 R7 2.80378 0.00159 0.00260 -0.00151 0.00109 2.80487 R8 2.65226 0.00026 -0.00010 0.00024 0.00014 2.65240 R9 2.83595 0.00089 0.00004 -0.00014 -0.00010 2.83585 R10 2.63692 -0.00021 -0.00003 -0.00002 -0.00005 2.63687 R11 2.05905 0.00000 -0.00003 0.00005 0.00003 2.05908 R12 2.05674 -0.00001 0.00000 -0.00001 -0.00001 2.05673 R13 2.09992 -0.00002 -0.00007 0.00009 0.00002 2.09994 R14 2.09820 0.00008 -0.00003 0.00021 0.00019 2.09839 R15 2.70895 0.00020 -0.00027 0.00018 -0.00009 2.70886 R16 2.09264 -0.00033 -0.00115 0.00084 -0.00031 2.09233 R17 2.08548 0.00083 -0.00001 0.00124 0.00123 2.08671 R18 3.15788 -0.00020 0.00008 0.00022 0.00030 3.15817 R19 2.75637 0.00047 0.00001 0.00004 0.00005 2.75641 A1 2.09562 0.00003 0.00011 -0.00001 0.00009 2.09571 A2 2.09366 -0.00001 -0.00003 -0.00002 -0.00005 2.09361 A3 2.09389 -0.00001 -0.00007 0.00004 -0.00004 2.09385 A4 2.09953 0.00046 0.00002 0.00007 0.00009 2.09962 A5 2.09182 -0.00027 0.00000 -0.00025 -0.00025 2.09157 A6 2.09182 -0.00018 -0.00002 0.00018 0.00015 2.09198 A7 2.08925 -0.00056 -0.00019 -0.00029 -0.00048 2.08876 A8 2.10302 -0.00161 0.00019 -0.00027 -0.00008 2.10294 A9 2.09070 0.00218 0.00002 0.00057 0.00058 2.09128 A10 2.08588 -0.00047 0.00006 0.00040 0.00046 2.08634 A11 2.12766 0.00254 -0.00029 -0.00047 -0.00076 2.12690 A12 2.06953 -0.00207 0.00022 0.00001 0.00022 2.06976 A13 2.10292 0.00050 -0.00006 -0.00011 -0.00017 2.10275 A14 2.09265 -0.00025 0.00001 0.00011 0.00012 2.09277 A15 2.08761 -0.00026 0.00005 0.00000 0.00005 2.08766 A16 2.09308 0.00005 0.00006 -0.00003 0.00003 2.09311 A17 2.09516 -0.00002 -0.00005 0.00006 0.00001 2.09517 A18 2.09492 -0.00003 -0.00001 -0.00002 -0.00003 2.09489 A19 1.93235 -0.00125 0.00050 -0.00077 -0.00027 1.93208 A20 1.95477 0.00000 0.00040 0.00030 0.00070 1.95547 A21 2.02868 0.00283 -0.00107 -0.00050 -0.00156 2.02712 A22 1.90749 0.00021 0.00025 0.00003 0.00029 1.90778 A23 1.81649 0.00015 -0.00011 0.00029 0.00019 1.81668 A24 1.81460 -0.00200 0.00000 0.00073 0.00073 1.81533 A25 1.94453 -0.00073 -0.00174 0.00236 0.00062 1.94515 A26 1.95914 0.00044 0.00245 -0.00187 0.00058 1.95972 A27 1.85507 -0.00004 0.00329 -0.00554 -0.00226 1.85281 A28 1.96689 -0.00017 0.00078 -0.00119 -0.00040 1.96649 A29 2.16084 0.00206 -0.00176 0.00049 -0.00126 2.15958 D1 0.00868 -0.00017 -0.00023 -0.00076 -0.00098 0.00770 D2 -3.12793 -0.00037 -0.00049 0.00070 0.00021 -3.12772 D3 -3.13920 0.00004 -0.00052 0.00017 -0.00035 -3.13955 D4 0.00738 -0.00017 -0.00079 0.00162 0.00084 0.00821 D5 -0.00050 0.00015 -0.00038 0.00058 0.00020 -0.00030 D6 3.13315 0.00017 -0.00003 0.00129 0.00127 3.13442 D7 -3.13580 -0.00006 -0.00008 -0.00034 -0.00043 -3.13623 D8 -0.00215 -0.00004 0.00027 0.00037 0.00064 -0.00151 D9 -0.00590 -0.00012 0.00066 -0.00004 0.00062 -0.00528 D10 -3.12482 -0.00086 -0.00040 -0.00007 -0.00047 -3.12529 D11 3.13071 0.00008 0.00092 -0.00149 -0.00057 3.13014 D12 0.01179 -0.00066 -0.00014 -0.00152 -0.00167 0.01013 D13 -0.00498 0.00043 -0.00048 0.00100 0.00051 -0.00447 D14 3.12038 0.00002 -0.00095 -0.00365 -0.00460 3.11578 D15 3.11410 0.00112 0.00058 0.00102 0.00159 3.11569 D16 -0.04373 0.00071 0.00011 -0.00363 -0.00352 -0.04724 D17 -1.84035 0.00046 -0.00766 0.00231 -0.00535 -1.84570 D18 0.23787 0.00020 -0.00301 -0.00440 -0.00741 0.23046 D19 1.32393 -0.00024 -0.00872 0.00229 -0.00644 1.31750 D20 -2.88103 -0.00050 -0.00407 -0.00442 -0.00849 -2.88953 D21 0.01320 -0.00045 -0.00012 -0.00118 -0.00130 0.01190 D22 -3.12534 -0.00025 -0.00051 -0.00125 -0.00175 -3.12709 D23 -3.11270 -0.00010 0.00034 0.00332 0.00365 -3.10905 D24 0.03195 0.00010 -0.00005 0.00325 0.00320 0.03515 D25 -1.55702 0.00075 0.00815 -0.00877 -0.00062 -1.55764 D26 2.59236 0.00138 0.00718 -0.00847 -0.00129 2.59107 D27 0.51020 0.00196 0.00765 -0.00932 -0.00167 0.50853 D28 1.56849 0.00035 0.00769 -0.01337 -0.00568 1.56281 D29 -0.56532 0.00099 0.00672 -0.01307 -0.00635 -0.57168 D30 -2.64748 0.00156 0.00719 -0.01392 -0.00673 -2.65421 D31 -0.01050 0.00016 0.00055 0.00040 0.00095 -0.00955 D32 3.13904 0.00014 0.00020 -0.00032 -0.00012 3.13892 D33 3.12805 -0.00004 0.00094 0.00046 0.00140 3.12945 D34 -0.00560 -0.00006 0.00059 -0.00025 0.00033 -0.00527 D35 -0.02981 0.00176 -0.00574 0.02412 0.01838 -0.01143 D36 2.09975 0.00199 -0.00582 0.02305 0.01723 2.11698 D37 -2.18651 0.00150 -0.00558 0.02349 0.01791 -2.16860 D38 1.30352 0.00094 0.00214 -0.02070 -0.01856 1.28496 Item Value Threshold Converged? Maximum Force 0.002827 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.028602 0.001800 NO RMS Displacement 0.006705 0.001200 NO Predicted change in Energy=-2.423109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.828133 -1.066093 0.072310 2 6 0 -1.594246 -1.390887 0.636499 3 6 0 -0.539055 -0.463655 0.615205 4 6 0 -0.729610 0.795189 0.015413 5 6 0 -1.971518 1.106888 -0.559538 6 6 0 -3.017987 0.184444 -0.527036 7 1 0 -3.642858 -1.788456 0.093632 8 1 0 -1.446867 -2.369324 1.090092 9 1 0 -2.121385 2.074561 -1.037462 10 1 0 -3.978742 0.434778 -0.972952 11 6 0 0.352779 1.834403 -0.006159 12 6 0 0.781701 -0.812324 1.195808 13 1 0 0.298961 2.476466 0.899220 14 1 0 0.299200 2.473108 -0.912920 15 1 0 0.946178 -0.300782 2.163897 16 1 0 0.877380 -1.893415 1.399345 17 16 0 2.096131 -0.279362 0.031522 18 8 0 1.699646 1.343716 -0.006376 19 8 0 1.848585 -0.948444 -1.240742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395091 0.000000 3 C 2.428486 1.404864 0.000000 4 C 2.805603 2.431516 1.407391 0.000000 5 C 2.419683 2.794945 2.428699 1.403588 0.000000 6 C 1.399679 2.421264 2.805325 2.429800 1.395370 7 H 1.089055 2.156288 3.414781 3.894657 3.406322 8 H 2.154573 1.088488 2.163612 3.418118 3.883373 9 H 3.405113 3.884501 3.417253 2.163880 1.089616 10 H 2.160807 3.407229 3.893697 3.415205 2.156756 11 C 4.305489 3.821833 2.542151 1.500665 2.497571 12 C 3.789135 2.508522 1.484273 2.502297 3.787457 13 H 4.797105 4.313893 3.070381 2.160038 3.026349 14 H 4.824607 4.573433 3.415027 2.176158 2.673499 15 H 4.382449 3.158326 2.151950 2.936903 4.232207 16 H 4.021979 2.635034 2.159949 3.424366 4.577692 17 S 4.986881 3.901328 2.705337 3.023199 4.337834 18 O 5.129732 4.329095 2.943591 2.490510 3.720150 19 O 4.858974 3.946247 3.062741 3.356377 4.391083 6 7 8 9 10 6 C 0.000000 7 H 2.160562 0.000000 8 H 3.406647 2.480466 0.000000 9 H 2.153363 4.303156 4.972884 0.000000 10 H 1.088375 2.488612 4.304594 2.478473 0.000000 11 C 3.788897 5.394458 4.702320 2.691236 4.653570 12 C 4.289448 4.663083 2.720650 4.663637 5.377788 13 H 4.276647 5.863145 5.154224 3.125754 5.096299 14 H 4.048533 5.891850 5.523581 2.456336 4.739112 15 H 4.815720 5.249611 3.340447 5.029999 5.885211 16 H 4.816879 4.706214 2.392541 5.538543 5.884743 17 S 5.165394 5.934409 4.247510 4.946829 6.198632 18 O 4.885801 6.193775 4.988933 4.024618 5.831340 19 O 5.047408 5.713327 4.279216 4.994050 5.995227 11 12 13 14 15 11 C 0.000000 12 C 2.938344 0.000000 13 H 1.111239 3.337236 0.000000 14 H 1.110419 3.933650 1.812143 0.000000 15 H 3.101657 1.107215 3.119519 4.192833 0.000000 16 H 4.018368 1.104237 4.436277 4.974675 1.767980 17 S 2.740201 1.835030 3.402544 3.420091 2.422782 18 O 1.433466 2.633701 2.016220 2.014595 2.825273 19 O 3.392030 2.663371 4.325596 3.770288 3.581252 16 17 18 19 16 H 0.000000 17 S 2.441610 0.000000 18 O 3.623699 1.671233 0.000000 19 O 2.967536 1.458631 2.607650 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.836391 -0.910313 0.153567 2 6 0 1.619140 -1.424208 -0.294194 3 6 0 0.514293 -0.575186 -0.473409 4 6 0 0.638244 0.798366 -0.192801 5 6 0 1.864292 1.302538 0.268366 6 6 0 2.960099 0.455038 0.435723 7 1 0 3.689784 -1.573256 0.288726 8 1 0 1.523603 -2.488769 -0.500076 9 1 0 1.963054 2.362574 0.500385 10 1 0 3.908082 0.854263 0.791403 11 6 0 -0.499967 1.754639 -0.397776 12 6 0 -0.788463 -1.120699 -0.929817 13 1 0 -0.487129 2.164992 -1.430394 14 1 0 -0.476595 2.592489 0.330572 15 1 0 -0.986708 -0.863303 -1.988292 16 1 0 -0.825227 -2.222672 -0.869456 17 16 0 -2.123602 -0.395990 0.099521 18 8 0 -1.817524 1.208079 -0.255869 19 8 0 -1.831903 -0.729519 1.489224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9846364 0.7825304 0.6551985 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 344.3395129235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001466 -0.000387 -0.000721 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772496526309E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 0.000076823 -0.000024896 0.000113922 2 6 -0.000218523 -0.000058674 -0.000150134 3 6 -0.000544579 0.000314011 -0.000149224 4 6 -0.000281842 0.000126616 0.000121647 5 6 -0.000057962 0.000012855 -0.000024043 6 6 0.000075714 0.000054118 -0.000026147 7 1 0.000011460 0.000004383 -0.000021318 8 1 -0.000022644 0.000032420 0.000009036 9 1 0.000014361 -0.000015176 0.000014736 10 1 0.000007420 -0.000009245 0.000000603 11 6 0.000096066 0.000000532 -0.000442333 12 6 0.000714610 -0.000645549 0.000709771 13 1 0.000175201 0.000020687 -0.000059043 14 1 -0.000089648 -0.000079054 -0.000070063 15 1 -0.000225244 0.000005509 -0.000473172 16 1 0.000454084 -0.000139212 -0.000077930 17 16 -0.000311183 -0.000030536 0.000008441 18 8 0.000209859 0.000558436 0.000483932 19 8 -0.000083973 -0.000127226 0.000031320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714610 RMS 0.000249411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001376630 RMS 0.000268921 Search for a local minimum. Step number 12 out of a maximum of 96 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 2 1 4 3 6 5 8 7 9 10 11 12 DE= -2.63D-05 DEPred=-2.42D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 1.4142D-01 1.2412D-01 Trust test= 1.08D+00 RLast= 4.14D-02 DXMaxT set to 1.24D-01 ITU= 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00278 0.01313 0.01545 0.01728 0.02076 Eigenvalues --- 0.02085 0.02097 0.02119 0.02121 0.02134 Eigenvalues --- 0.03553 0.04857 0.06922 0.07205 0.12175 Eigenvalues --- 0.12363 0.13708 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.19177 0.21999 0.22543 Eigenvalues --- 0.23777 0.24371 0.24923 0.25522 0.31999 Eigenvalues --- 0.32468 0.32519 0.33172 0.34510 0.34866 Eigenvalues --- 0.34918 0.34998 0.35000 0.36527 0.39376 Eigenvalues --- 0.39992 0.41334 0.42883 0.44226 0.45426 Eigenvalues --- 0.45853 0.46304 0.87160 0.94590 1.12440 Eigenvalues --- 10.24603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.54032121D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99127 -0.04328 0.00562 0.04640 Iteration 1 RMS(Cart)= 0.00940383 RMS(Int)= 0.00007882 Iteration 2 RMS(Cart)= 0.00020861 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 -0.00011 0.00000 -0.00031 -0.00030 2.63604 R2 2.64501 0.00002 0.00000 0.00004 0.00004 2.64505 R3 2.05802 -0.00001 0.00000 -0.00007 -0.00007 2.05794 R4 2.65481 0.00014 0.00000 0.00110 0.00110 2.65591 R5 2.05694 -0.00003 0.00000 0.00002 0.00001 2.05696 R6 2.65958 0.00046 0.00004 0.00079 0.00083 2.66042 R7 2.80487 0.00108 0.00036 0.00080 0.00116 2.80603 R8 2.65240 -0.00003 -0.00002 0.00034 0.00032 2.65272 R9 2.83585 0.00024 0.00001 0.00122 0.00122 2.83707 R10 2.63687 -0.00009 0.00000 -0.00031 -0.00031 2.63656 R11 2.05908 -0.00002 0.00000 0.00000 -0.00001 2.05907 R12 2.05673 -0.00001 0.00000 -0.00004 -0.00004 2.05669 R13 2.09994 -0.00004 -0.00001 -0.00003 -0.00004 2.09990 R14 2.09839 0.00002 0.00000 0.00028 0.00028 2.09867 R15 2.70886 -0.00031 0.00003 -0.00019 -0.00015 2.70871 R16 2.09233 -0.00044 -0.00027 -0.00004 -0.00032 2.09202 R17 2.08671 0.00016 0.00000 0.00188 0.00187 2.08858 R18 3.15817 0.00006 0.00006 0.00021 0.00027 3.15844 R19 2.75641 0.00005 0.00001 0.00019 0.00019 2.75660 A1 2.09571 0.00006 0.00002 -0.00005 -0.00004 2.09568 A2 2.09361 -0.00002 -0.00001 0.00003 0.00003 2.09363 A3 2.09385 -0.00004 -0.00001 0.00002 0.00001 2.09386 A4 2.09962 0.00005 -0.00002 0.00062 0.00060 2.10022 A5 2.09157 -0.00004 0.00001 -0.00061 -0.00060 2.09097 A6 2.09198 -0.00001 0.00001 -0.00001 0.00000 2.09198 A7 2.08876 -0.00017 0.00000 -0.00095 -0.00095 2.08782 A8 2.10294 0.00003 0.00014 -0.00147 -0.00132 2.10161 A9 2.09128 0.00014 -0.00015 0.00238 0.00224 2.09352 A10 2.08634 0.00002 0.00002 0.00006 0.00008 2.08642 A11 2.12690 0.00014 -0.00013 0.00241 0.00228 2.12918 A12 2.06976 -0.00015 0.00011 -0.00247 -0.00236 2.06740 A13 2.10275 0.00001 -0.00003 0.00038 0.00035 2.10311 A14 2.09277 -0.00002 0.00001 -0.00022 -0.00021 2.09256 A15 2.08766 0.00001 0.00002 -0.00016 -0.00015 2.08751 A16 2.09311 0.00005 0.00001 -0.00007 -0.00005 2.09305 A17 2.09517 -0.00003 -0.00001 0.00004 0.00003 2.09520 A18 2.09489 -0.00002 0.00000 0.00003 0.00002 2.09491 A19 1.93208 0.00036 0.00004 -0.00037 -0.00034 1.93175 A20 1.95547 -0.00012 0.00004 -0.00076 -0.00072 1.95475 A21 2.02712 -0.00042 -0.00006 0.00149 0.00143 2.02855 A22 1.90778 -0.00001 0.00001 0.00005 0.00006 1.90784 A23 1.81668 -0.00024 -0.00005 -0.00183 -0.00187 1.81480 A24 1.81533 0.00044 0.00001 0.00141 0.00142 1.81675 A25 1.94515 -0.00046 -0.00049 0.00052 0.00002 1.94517 A26 1.95972 0.00082 0.00051 0.00347 0.00398 1.96370 A27 1.85281 0.00007 0.00057 -0.00422 -0.00365 1.84916 A28 1.96649 0.00026 0.00012 -0.00060 -0.00049 1.96600 A29 2.15958 -0.00138 -0.00003 -0.00163 -0.00166 2.15792 D1 0.00770 0.00005 -0.00002 0.00065 0.00063 0.00833 D2 -3.12772 0.00006 -0.00002 0.00125 0.00124 -3.12649 D3 -3.13955 -0.00001 -0.00009 0.00033 0.00024 -3.13931 D4 0.00821 0.00000 -0.00008 0.00093 0.00085 0.00906 D5 -0.00030 -0.00004 -0.00003 0.00002 -0.00002 -0.00031 D6 3.13442 -0.00004 0.00000 0.00017 0.00017 3.13458 D7 -3.13623 0.00002 0.00003 0.00034 0.00037 -3.13586 D8 -0.00151 0.00001 0.00006 0.00049 0.00055 -0.00096 D9 -0.00528 0.00001 0.00004 -0.00102 -0.00098 -0.00626 D10 -3.12529 0.00013 0.00015 0.00069 0.00083 -3.12446 D11 3.13014 -0.00001 0.00003 -0.00162 -0.00159 3.12855 D12 0.01013 0.00012 0.00014 0.00008 0.00023 0.01035 D13 -0.00447 -0.00007 0.00000 0.00072 0.00072 -0.00375 D14 3.11578 0.00006 -0.00005 0.00086 0.00081 3.11659 D15 3.11569 -0.00019 -0.00011 -0.00102 -0.00113 3.11456 D16 -0.04724 -0.00007 -0.00015 -0.00088 -0.00104 -0.04828 D17 -1.84570 -0.00017 -0.00105 0.00858 0.00753 -1.83817 D18 0.23046 0.00016 -0.00032 0.00591 0.00558 0.23604 D19 1.31750 -0.00004 -0.00094 0.01033 0.00939 1.32689 D20 -2.88953 0.00028 -0.00021 0.00766 0.00744 -2.88208 D21 0.01190 0.00008 -0.00005 -0.00006 -0.00012 0.01178 D22 -3.12709 0.00006 -0.00011 0.00036 0.00026 -3.12683 D23 -3.10905 -0.00004 0.00000 -0.00026 -0.00026 -3.10931 D24 0.03515 -0.00007 -0.00006 0.00017 0.00011 0.03526 D25 -1.55764 -0.00013 0.00114 -0.02001 -0.01887 -1.57651 D26 2.59107 -0.00029 0.00107 -0.01928 -0.01820 2.57286 D27 0.50853 -0.00047 0.00107 -0.02167 -0.02059 0.48793 D28 1.56281 -0.00001 0.00110 -0.01985 -0.01875 1.54406 D29 -0.57168 -0.00017 0.00103 -0.01911 -0.01809 -0.58976 D30 -2.65421 -0.00034 0.00102 -0.02150 -0.02048 -2.67469 D31 -0.00955 -0.00003 0.00007 -0.00031 -0.00024 -0.00979 D32 3.13892 -0.00002 0.00004 -0.00046 -0.00042 3.13850 D33 3.12945 -0.00001 0.00012 -0.00073 -0.00061 3.12884 D34 -0.00527 0.00000 0.00009 -0.00089 -0.00079 -0.00606 D35 -0.01143 -0.00020 -0.00091 0.03385 0.03294 0.02151 D36 2.11698 -0.00018 -0.00093 0.03293 0.03200 2.14898 D37 -2.16860 -0.00011 -0.00093 0.03282 0.03189 -2.13671 D38 1.28496 -0.00029 0.00043 -0.02411 -0.02368 1.26127 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.037437 0.001800 NO RMS Displacement 0.009454 0.001200 NO Predicted change in Energy=-1.520034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829907 -1.064882 0.074901 2 6 0 -1.595819 -1.391038 0.637465 3 6 0 -0.538792 -0.465030 0.615571 4 6 0 -0.728947 0.794000 0.015010 5 6 0 -1.971413 1.106694 -0.558606 6 6 0 -3.018943 0.185758 -0.524534 7 1 0 -3.645390 -1.786305 0.097176 8 1 0 -1.449327 -2.370123 1.089960 9 1 0 -2.120581 2.074182 -1.037114 10 1 0 -3.979979 0.437298 -0.969110 11 6 0 0.352869 1.834655 -0.010476 12 6 0 0.782163 -0.818296 1.194511 13 1 0 0.288190 2.489972 0.884613 14 1 0 0.307334 2.459701 -0.927322 15 1 0 0.945814 -0.314741 2.166728 16 1 0 0.881366 -1.901056 1.392805 17 16 0 2.098779 -0.275318 0.036725 18 8 0 1.700838 1.347828 0.013436 19 8 0 1.851903 -0.932489 -1.241977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394930 0.000000 3 C 2.429270 1.405445 0.000000 4 C 2.805898 2.431729 1.407831 0.000000 5 C 2.419522 2.794695 2.429282 1.403758 0.000000 6 C 1.399699 2.421117 2.806156 2.430051 1.395207 7 H 1.089017 2.156128 3.415472 3.894915 3.406125 8 H 2.154066 1.088494 2.164139 3.418499 3.883117 9 H 3.404915 3.884243 3.417751 2.163903 1.089612 10 H 2.160827 3.407069 3.894507 3.415398 2.156605 11 C 4.306352 3.823912 2.544709 1.501312 2.496530 12 C 3.789641 2.508612 1.484887 2.504830 3.789616 13 H 4.797410 4.321204 3.080311 2.160347 3.016976 14 H 4.823838 4.571514 3.413283 2.176334 2.675681 15 H 4.381155 3.155465 2.152378 2.943471 4.237705 16 H 4.026115 2.639526 2.164049 3.428520 4.581802 17 S 4.991674 3.905864 2.706997 3.023234 4.339451 18 O 5.133478 4.331137 2.943631 2.492104 3.724353 19 O 4.865288 3.953398 3.063400 3.349860 4.386685 6 7 8 9 10 6 C 0.000000 7 H 2.160553 0.000000 8 H 3.406290 2.479749 0.000000 9 H 2.153123 4.302908 4.972613 0.000000 10 H 1.088353 2.488639 4.304136 2.478180 0.000000 11 C 3.788434 5.395277 4.705213 2.688738 4.652436 12 C 4.290880 4.663090 2.720046 4.666101 5.379199 13 H 4.269921 5.863416 5.165429 3.109356 5.085964 14 H 4.049342 5.890856 5.521095 2.460782 4.740561 15 H 4.817955 5.246685 3.334775 5.037295 5.887486 16 H 4.821140 4.709919 2.396636 5.542446 5.888906 17 S 5.169011 5.939882 4.252830 4.947350 6.202485 18 O 4.890414 6.197738 4.990552 4.029205 5.836622 19 O 5.048795 5.722111 4.289852 4.986247 5.996801 11 12 13 14 15 11 C 0.000000 12 C 2.945239 0.000000 13 H 1.111219 3.359268 0.000000 14 H 1.110569 3.933561 1.812289 0.000000 15 H 3.116361 1.107048 3.153205 4.204561 0.000000 16 H 4.025425 1.105229 4.459960 4.972797 1.766212 17 S 2.739053 1.835420 3.412326 3.408664 2.422353 18 O 1.433386 2.632678 2.014701 2.015724 2.823272 19 O 3.379465 2.663429 4.322131 3.740542 3.580765 16 17 18 19 16 H 0.000000 17 S 2.442145 0.000000 18 O 3.623457 1.671377 0.000000 19 O 2.970208 1.458732 2.607437 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840131 -0.907062 0.152864 2 6 0 1.622948 -1.424476 -0.290506 3 6 0 0.515115 -0.578392 -0.469738 4 6 0 0.637253 0.796331 -0.191874 5 6 0 1.863639 1.303800 0.265278 6 6 0 2.961621 0.459198 0.431665 7 1 0 3.695173 -1.567902 0.287593 8 1 0 1.529442 -2.489968 -0.492507 9 1 0 1.960645 2.364439 0.495253 10 1 0 3.909675 0.861312 0.783816 11 6 0 -0.501827 1.753072 -0.394563 12 6 0 -0.787357 -1.130676 -0.920779 13 1 0 -0.480386 2.176836 -1.421584 14 1 0 -0.485935 2.581463 0.344949 15 1 0 -0.985742 -0.884780 -1.981785 16 1 0 -0.826091 -2.233093 -0.852153 17 16 0 -2.125137 -0.397087 0.099495 18 8 0 -1.820043 1.203127 -0.274315 19 8 0 -1.832922 -0.713836 1.493117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871501 0.7815227 0.6545614 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 344.2947794097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002189 0.000080 -0.000316 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772742882919E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.000067564 0.000016228 0.000082103 2 6 0.000197612 0.000178229 -0.000100508 3 6 -0.000501608 0.000062285 -0.000367042 4 6 0.000121173 -0.000113985 0.000457647 5 6 0.000071948 -0.000004262 0.000022835 6 6 0.000028736 0.000027336 0.000001400 7 1 -0.000006445 -0.000002544 -0.000018166 8 1 0.000029647 0.000072014 0.000057112 9 1 0.000012625 0.000001800 0.000026992 10 1 -0.000003613 -0.000015846 -0.000015579 11 6 -0.000031110 -0.000216039 -0.000482502 12 6 0.000754756 -0.000676913 0.000616048 13 1 0.000187721 0.000030156 -0.000032610 14 1 -0.000149068 -0.000144473 -0.000029235 15 1 -0.000296893 0.000196134 -0.000413108 16 1 0.000038129 0.000353702 -0.000454214 17 16 -0.000605495 -0.000126855 0.000186754 18 8 0.000099927 0.000494434 0.000500524 19 8 -0.000015606 -0.000131403 -0.000038451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754756 RMS 0.000267506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048551 RMS 0.000370796 Search for a local minimum. Step number 13 out of a maximum of 96 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 2 1 4 3 6 5 8 7 9 10 11 12 13 DE= -2.46D-05 DEPred=-1.52D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 2.0874D-01 2.3639D-01 Trust test= 1.62D+00 RLast= 7.88D-02 DXMaxT set to 2.09D-01 ITU= 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00077 0.01316 0.01568 0.01779 0.02082 Eigenvalues --- 0.02086 0.02108 0.02119 0.02121 0.02138 Eigenvalues --- 0.03694 0.04829 0.07117 0.07248 0.12217 Eigenvalues --- 0.12369 0.13904 0.15999 0.16000 0.16000 Eigenvalues --- 0.16020 0.17175 0.19107 0.22000 0.22553 Eigenvalues --- 0.23765 0.24530 0.24909 0.25186 0.32244 Eigenvalues --- 0.32469 0.32545 0.33675 0.34862 0.34884 Eigenvalues --- 0.34926 0.35000 0.35029 0.37275 0.39378 Eigenvalues --- 0.40134 0.41335 0.44132 0.44346 0.45764 Eigenvalues --- 0.46237 0.58134 0.84546 0.93617 1.08047 Eigenvalues --- 9.78865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.62666989D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67523 -1.31669 -0.02463 -0.11979 -0.21412 Iteration 1 RMS(Cart)= 0.03395639 RMS(Int)= 0.00105645 Iteration 2 RMS(Cart)= 0.00270907 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63604 -0.00002 -0.00050 -0.00044 -0.00095 2.63509 R2 2.64505 0.00006 0.00012 0.00002 0.00014 2.64519 R3 2.05794 0.00001 -0.00014 -0.00001 -0.00014 2.05780 R4 2.65591 -0.00039 0.00207 -0.00059 0.00148 2.65739 R5 2.05696 -0.00004 0.00006 -0.00008 -0.00002 2.05694 R6 2.66042 -0.00046 0.00102 -0.00144 -0.00042 2.65999 R7 2.80603 0.00037 0.00028 0.00021 0.00049 2.80652 R8 2.65272 -0.00017 0.00068 0.00001 0.00069 2.65340 R9 2.83707 -0.00044 0.00198 -0.00017 0.00182 2.83888 R10 2.63656 -0.00002 -0.00053 -0.00030 -0.00083 2.63572 R11 2.05907 -0.00001 0.00002 0.00001 0.00003 2.05910 R12 2.05669 0.00001 -0.00008 0.00002 -0.00005 2.05663 R13 2.09990 -0.00002 0.00000 -0.00001 -0.00001 2.09989 R14 2.09867 -0.00005 0.00054 0.00003 0.00058 2.09925 R15 2.70871 -0.00056 -0.00025 -0.00067 -0.00091 2.70779 R16 2.09202 -0.00032 0.00054 -0.00086 -0.00032 2.09169 R17 2.08858 -0.00042 0.00356 -0.00012 0.00345 2.09203 R18 3.15844 0.00010 0.00038 0.00096 0.00133 3.15978 R19 2.75660 0.00010 0.00032 0.00053 0.00085 2.75746 A1 2.09568 0.00000 -0.00011 -0.00042 -0.00053 2.09515 A2 2.09363 0.00001 0.00005 0.00032 0.00038 2.09401 A3 2.09386 -0.00001 0.00006 0.00010 0.00015 2.09401 A4 2.10022 -0.00006 0.00108 0.00066 0.00174 2.10196 A5 2.09097 0.00009 -0.00112 0.00011 -0.00101 2.08996 A6 2.09198 -0.00003 0.00003 -0.00075 -0.00073 2.09125 A7 2.08782 0.00009 -0.00167 -0.00011 -0.00178 2.08604 A8 2.10161 0.00028 -0.00268 -0.00225 -0.00494 2.09667 A9 2.09352 -0.00037 0.00430 0.00246 0.00675 2.10027 A10 2.08642 0.00020 0.00022 -0.00013 0.00009 2.08651 A11 2.12918 -0.00061 0.00400 0.00405 0.00805 2.13722 A12 2.06740 0.00042 -0.00423 -0.00390 -0.00814 2.05926 A13 2.10311 -0.00017 0.00062 0.00042 0.00104 2.10415 A14 2.09256 0.00007 -0.00033 -0.00039 -0.00073 2.09183 A15 2.08751 0.00010 -0.00029 -0.00002 -0.00031 2.08720 A16 2.09305 -0.00005 -0.00014 -0.00042 -0.00057 2.09249 A17 2.09520 0.00001 0.00010 0.00011 0.00021 2.09542 A18 2.09491 0.00004 0.00004 0.00032 0.00036 2.09527 A19 1.93175 0.00061 -0.00097 0.00041 -0.00056 1.93119 A20 1.95475 0.00003 -0.00124 -0.00285 -0.00411 1.95065 A21 2.02855 -0.00143 0.00248 0.00233 0.00481 2.03337 A22 1.90784 -0.00006 0.00006 0.00065 0.00071 1.90856 A23 1.81480 -0.00004 -0.00292 -0.00428 -0.00719 1.80762 A24 1.81675 0.00092 0.00260 0.00379 0.00639 1.82314 A25 1.94517 -0.00056 0.00221 -0.00339 -0.00117 1.94401 A26 1.96370 0.00009 0.00455 0.00045 0.00500 1.96869 A27 1.84916 0.00044 -0.00970 0.00111 -0.00859 1.84058 A28 1.96600 0.00026 -0.00158 -0.00020 -0.00178 1.96422 A29 2.15792 -0.00205 -0.00236 -0.00269 -0.00505 2.15287 D1 0.00833 0.00005 0.00087 -0.00004 0.00083 0.00915 D2 -3.12649 0.00005 0.00239 -0.00147 0.00092 -3.12556 D3 -3.13931 -0.00001 0.00073 0.00000 0.00073 -3.13858 D4 0.00906 0.00000 0.00225 -0.00142 0.00083 0.00989 D5 -0.00031 -0.00005 0.00029 -0.00092 -0.00063 -0.00094 D6 3.13458 -0.00005 0.00072 0.00011 0.00083 3.13541 D7 -3.13586 0.00001 0.00043 -0.00097 -0.00054 -3.13640 D8 -0.00096 0.00000 0.00086 0.00006 0.00092 -0.00004 D9 -0.00626 0.00003 -0.00181 0.00142 -0.00039 -0.00664 D10 -3.12446 0.00015 0.00105 -0.00317 -0.00212 -3.12657 D11 3.12855 0.00003 -0.00334 0.00285 -0.00049 3.12807 D12 0.01035 0.00014 -0.00048 -0.00175 -0.00222 0.00814 D13 -0.00375 -0.00011 0.00160 -0.00183 -0.00024 -0.00398 D14 3.11659 0.00007 0.00035 -0.00048 -0.00013 3.11646 D15 3.11456 -0.00022 -0.00134 0.00268 0.00134 3.11590 D16 -0.04828 -0.00004 -0.00259 0.00403 0.00144 -0.04684 D17 -1.83817 -0.00010 0.01674 0.01296 0.02970 -1.80848 D18 0.23604 0.00014 0.00896 0.01234 0.02130 0.25735 D19 1.32689 0.00001 0.01968 0.00838 0.02807 1.35495 D20 -2.88208 0.00025 0.01191 0.00777 0.01967 -2.86241 D21 0.01178 0.00012 -0.00046 0.00089 0.00043 0.01222 D22 -3.12683 0.00007 0.00032 0.00017 0.00049 -3.12634 D23 -3.10931 -0.00005 0.00066 -0.00051 0.00014 -3.10917 D24 0.03526 -0.00009 0.00143 -0.00123 0.00020 0.03546 D25 -1.57651 -0.00011 -0.03819 -0.03263 -0.07082 -1.64732 D26 2.57286 -0.00049 -0.03670 -0.03177 -0.06847 2.50439 D27 0.48793 -0.00069 -0.04103 -0.03632 -0.07735 0.41059 D28 1.54406 0.00007 -0.03937 -0.03125 -0.07062 1.47344 D29 -0.58976 -0.00031 -0.03789 -0.03038 -0.06827 -0.65803 D30 -2.67469 -0.00051 -0.04222 -0.03493 -0.07715 -2.75184 D31 -0.00979 -0.00004 -0.00049 0.00049 0.00000 -0.00979 D32 3.13850 -0.00003 -0.00093 -0.00053 -0.00146 3.13705 D33 3.12884 0.00001 -0.00127 0.00121 -0.00006 3.12878 D34 -0.00606 0.00001 -0.00170 0.00018 -0.00152 -0.00758 D35 0.02151 -0.00024 0.06612 0.05397 0.12011 0.14162 D36 2.14898 -0.00035 0.06424 0.05275 0.11699 2.26598 D37 -2.13671 -0.00007 0.06418 0.05327 0.11743 -2.01928 D38 1.26127 -0.00008 -0.04792 -0.03689 -0.08480 1.17647 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.136997 0.001800 NO RMS Displacement 0.034798 0.001200 NO Predicted change in Energy=-3.929557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.836410 -1.060575 0.085210 2 6 0 -1.600614 -1.391922 0.639694 3 6 0 -0.537733 -0.471597 0.612106 4 6 0 -0.726158 0.787820 0.012338 5 6 0 -1.970975 1.105725 -0.554161 6 6 0 -3.022877 0.190712 -0.513850 7 1 0 -3.655237 -1.777886 0.113171 8 1 0 -1.456483 -2.371901 1.090985 9 1 0 -2.117958 2.073730 -1.032338 10 1 0 -3.985561 0.447395 -0.951802 11 6 0 0.353165 1.832050 -0.026004 12 6 0 0.781281 -0.838567 1.187605 13 1 0 0.249921 2.533915 0.829287 14 1 0 0.337496 2.405889 -0.977059 15 1 0 0.938585 -0.360447 2.173420 16 1 0 0.883190 -1.926137 1.367530 17 16 0 2.116536 -0.257780 0.054944 18 8 0 1.702078 1.361826 0.085931 19 8 0 1.877914 -0.871440 -1.247246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394430 0.000000 3 C 2.430727 1.406228 0.000000 4 C 2.806250 2.430951 1.407607 0.000000 5 C 2.418807 2.792972 2.429466 1.404120 0.000000 6 C 1.399773 2.420377 2.807556 2.430706 1.394765 7 H 1.088942 2.155845 3.416747 3.895192 3.405478 8 H 2.152988 1.088484 2.164390 3.417703 3.881377 9 H 3.404256 3.882535 3.417601 2.163797 1.089629 10 H 2.160999 3.406452 3.895880 3.416016 2.156403 11 C 4.307324 3.828107 2.551014 1.502273 2.491611 12 C 3.788437 2.505960 1.485147 2.509733 3.793274 13 H 4.795774 4.344263 3.114590 2.160783 2.980945 14 H 4.818555 4.559992 3.401676 2.174491 2.682966 15 H 4.370513 3.140667 2.151643 2.959757 4.249105 16 H 4.028520 2.642805 2.169187 3.433965 4.585994 17 S 5.017676 3.930065 2.720531 3.029192 4.351769 18 O 5.144502 4.335615 2.941947 2.496242 3.737194 19 O 4.902659 3.991441 3.074478 3.334799 4.382179 6 7 8 9 10 6 C 0.000000 7 H 2.160651 0.000000 8 H 3.405301 2.478608 0.000000 9 H 2.152548 4.302367 4.970884 0.000000 10 H 1.088324 2.489008 4.303214 2.477780 0.000000 11 C 3.785451 5.396137 4.711231 2.679097 4.647463 12 C 4.292550 4.660410 2.714413 4.670675 5.380850 13 H 4.243327 5.861290 5.200705 3.047010 5.046301 14 H 4.051379 5.885108 5.506582 2.478434 4.746068 15 H 4.818545 5.230388 3.309677 5.054162 5.887855 16 H 4.824728 4.710915 2.397760 5.546638 5.892173 17 S 5.190205 5.968875 4.278943 4.954700 6.224660 18 O 4.904736 6.209618 4.992731 4.043513 5.853401 19 O 5.067917 5.769587 4.340151 4.968621 6.017221 11 12 13 14 15 11 C 0.000000 12 C 2.964511 0.000000 13 H 1.111213 3.432837 0.000000 14 H 1.110875 3.925456 1.812993 0.000000 15 H 3.160257 1.106876 3.264703 4.235498 0.000000 16 H 4.043122 1.107054 4.536827 4.955939 1.761793 17 S 2.735584 1.844760 3.446363 3.365286 2.426118 18 O 1.432901 2.627409 2.008762 2.020420 2.811895 19 O 3.335439 2.670614 4.307991 3.631360 3.583909 16 17 18 19 16 H 0.000000 17 S 2.455084 0.000000 18 O 3.622675 1.672083 0.000000 19 O 2.989802 1.459184 2.606867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855737 -0.895874 0.151743 2 6 0 1.638408 -1.425571 -0.274833 3 6 0 0.520899 -0.590399 -0.451290 4 6 0 0.635860 0.787252 -0.186303 5 6 0 1.863120 1.307458 0.255030 6 6 0 2.969241 0.473627 0.418102 7 1 0 3.717108 -1.548976 0.283241 8 1 0 1.551559 -2.493581 -0.466165 9 1 0 1.953770 2.370733 0.475301 10 1 0 3.917676 0.886364 0.756580 11 6 0 -0.505635 1.743950 -0.382621 12 6 0 -0.777451 -1.164581 -0.887487 13 1 0 -0.452832 2.216151 -1.387127 14 1 0 -0.517888 2.535939 0.396254 15 1 0 -0.971893 -0.956237 -1.957047 16 1 0 -0.813338 -2.266778 -0.790318 17 16 0 -2.136976 -0.399024 0.096764 18 8 0 -1.823736 1.183335 -0.343558 19 8 0 -1.850465 -0.655135 1.504434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9998511 0.7759206 0.6511355 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 344.1098436725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008035 0.001043 -0.000852 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772792929696E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.000051807 0.000053250 -0.000003708 2 6 0.000527756 0.000161733 -0.000025858 3 6 0.000097512 -0.000419532 -0.000665130 4 6 0.000730071 -0.000115438 0.000911966 5 6 0.000001757 0.000052975 -0.000048872 6 6 -0.000100765 0.000020876 0.000050148 7 1 -0.000024599 -0.000010231 -0.000023854 8 1 0.000077686 0.000063969 0.000116420 9 1 -0.000024239 0.000027117 0.000036434 10 1 0.000006499 -0.000037046 -0.000056139 11 6 0.000022489 -0.000529114 -0.000693627 12 6 0.003123619 -0.000419427 -0.000430933 13 1 0.000249050 0.000110105 0.000058273 14 1 -0.000176161 -0.000190077 0.000008253 15 1 -0.000282432 0.000615671 -0.000514946 16 1 -0.000183037 0.001548180 -0.001567293 17 16 -0.004589229 -0.001375530 0.002268084 18 8 0.000270489 0.000480197 0.000416504 19 8 0.000325341 -0.000037678 0.000164278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589229 RMS 0.000914904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014484729 RMS 0.003001714 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 6 5 8 7 9 10 11 12 13 14 DE= -5.00D-06 DEPred=-3.93D-05 R= 1.27D-01 Trust test= 1.27D-01 RLast= 2.89D-01 DXMaxT set to 2.09D-01 ITU= 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.01321 0.01609 0.01787 0.02081 Eigenvalues --- 0.02087 0.02108 0.02119 0.02121 0.02136 Eigenvalues --- 0.03857 0.04876 0.07159 0.07346 0.12185 Eigenvalues --- 0.12390 0.13556 0.15908 0.16000 0.16000 Eigenvalues --- 0.16003 0.16032 0.19165 0.22000 0.22539 Eigenvalues --- 0.23614 0.24468 0.24803 0.25063 0.32325 Eigenvalues --- 0.32470 0.32555 0.32914 0.34866 0.34917 Eigenvalues --- 0.34990 0.35000 0.35494 0.37280 0.39366 Eigenvalues --- 0.40257 0.41279 0.44110 0.44186 0.45760 Eigenvalues --- 0.46245 0.55231 0.89376 0.93754 1.10745 Eigenvalues --- 12.27662 RFO step: Lambda=-5.72427726D-05 EMin= 1.48586453D-03 Quartic linear search produced a step of -0.39751. Iteration 1 RMS(Cart)= 0.00464470 RMS(Int)= 0.00001480 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 0.00081 0.00038 -0.00016 0.00022 2.63531 R2 2.64519 0.00107 -0.00006 0.00011 0.00005 2.64524 R3 2.05780 0.00002 0.00006 -0.00004 0.00002 2.05782 R4 2.65739 -0.00091 -0.00059 0.00090 0.00031 2.65769 R5 2.05694 0.00000 0.00001 0.00009 0.00010 2.05704 R6 2.65999 -0.00338 0.00017 0.00003 0.00020 2.66019 R7 2.80652 0.00096 -0.00020 0.00002 -0.00018 2.80634 R8 2.65340 -0.00059 -0.00027 0.00067 0.00039 2.65380 R9 2.83888 -0.00393 -0.00072 0.00059 -0.00013 2.83876 R10 2.63572 0.00043 0.00033 -0.00023 0.00010 2.63583 R11 2.05910 0.00001 -0.00001 0.00006 0.00005 2.05915 R12 2.05663 0.00001 0.00002 -0.00002 0.00000 2.05664 R13 2.09989 0.00009 0.00000 0.00020 0.00021 2.10009 R14 2.09925 -0.00010 -0.00023 0.00024 0.00001 2.09926 R15 2.70779 -0.00323 0.00036 -0.00069 -0.00032 2.70747 R16 2.09169 -0.00023 0.00013 0.00052 0.00065 2.09234 R17 2.09203 -0.00179 -0.00137 0.00083 -0.00055 2.09148 R18 3.15978 0.00027 -0.00053 0.00021 -0.00032 3.15945 R19 2.75746 -0.00018 -0.00034 0.00041 0.00007 2.75753 A1 2.09515 0.00029 0.00021 -0.00021 0.00000 2.09515 A2 2.09401 -0.00013 -0.00015 0.00016 0.00001 2.09402 A3 2.09401 -0.00017 -0.00006 0.00005 -0.00001 2.09400 A4 2.10196 -0.00109 -0.00069 0.00077 0.00008 2.10204 A5 2.08996 0.00066 0.00040 -0.00044 -0.00003 2.08992 A6 2.09125 0.00043 0.00029 -0.00033 -0.00004 2.09121 A7 2.08604 0.00041 0.00071 -0.00079 -0.00008 2.08596 A8 2.09667 0.00422 0.00196 -0.00254 -0.00058 2.09610 A9 2.10027 -0.00465 -0.00268 0.00340 0.00072 2.10099 A10 2.08651 0.00230 -0.00004 -0.00003 -0.00006 2.08645 A11 2.13722 -0.00934 -0.00320 0.00342 0.00022 2.13744 A12 2.05926 0.00705 0.00323 -0.00339 -0.00016 2.05911 A13 2.10415 -0.00184 -0.00041 0.00050 0.00008 2.10423 A14 2.09183 0.00093 0.00029 -0.00023 0.00006 2.09189 A15 2.08720 0.00091 0.00012 -0.00027 -0.00014 2.08706 A16 2.09249 -0.00008 0.00022 -0.00023 0.00000 2.09248 A17 2.09542 0.00002 -0.00008 0.00009 0.00000 2.09542 A18 2.09527 0.00006 -0.00014 0.00014 0.00000 2.09527 A19 1.93119 0.00445 0.00022 0.00209 0.00231 1.93350 A20 1.95065 0.00215 0.00163 -0.00330 -0.00166 1.94899 A21 2.03337 -0.01448 -0.00191 0.00037 -0.00154 2.03182 A22 1.90856 -0.00088 -0.00028 0.00054 0.00026 1.90882 A23 1.80762 0.00206 0.00286 -0.00106 0.00179 1.80941 A24 1.82314 0.00705 -0.00254 0.00151 -0.00103 1.82211 A25 1.94401 -0.00054 0.00046 -0.00138 -0.00092 1.94309 A26 1.96869 -0.00043 -0.00199 -0.00063 -0.00262 1.96608 A27 1.84058 0.00116 0.00341 -0.00246 0.00095 1.84153 A28 1.96422 0.00055 0.00071 -0.00128 -0.00058 1.96365 A29 2.15287 -0.01281 0.00201 -0.00109 0.00092 2.15378 D1 0.00915 0.00028 -0.00033 -0.00078 -0.00111 0.00805 D2 -3.12556 0.00057 -0.00037 -0.00092 -0.00129 -3.12685 D3 -3.13858 -0.00008 -0.00029 0.00013 -0.00016 -3.13874 D4 0.00989 0.00021 -0.00033 -0.00002 -0.00035 0.00954 D5 -0.00094 -0.00025 0.00025 0.00047 0.00072 -0.00022 D6 3.13541 -0.00030 -0.00033 0.00088 0.00055 3.13596 D7 -3.13640 0.00010 0.00021 -0.00043 -0.00022 -3.13661 D8 -0.00004 0.00006 -0.00037 -0.00003 -0.00040 -0.00044 D9 -0.00664 0.00022 0.00015 0.00012 0.00028 -0.00637 D10 -3.12657 0.00132 0.00084 -0.00383 -0.00299 -3.12956 D11 3.12807 -0.00007 0.00019 0.00027 0.00046 3.12853 D12 0.00814 0.00103 0.00088 -0.00368 -0.00280 0.00533 D13 -0.00398 -0.00075 0.00009 0.00083 0.00092 -0.00306 D14 3.11646 0.00032 0.00005 0.00077 0.00082 3.11728 D15 3.11590 -0.00174 -0.00053 0.00471 0.00418 3.12008 D16 -0.04684 -0.00067 -0.00057 0.00465 0.00408 -0.04276 D17 -1.80848 -0.00065 -0.01180 0.01914 0.00734 -1.80114 D18 0.25735 0.00018 -0.00847 0.01463 0.00616 0.26351 D19 1.35495 0.00039 -0.01116 0.01521 0.00405 1.35900 D20 -2.86241 0.00122 -0.00782 0.01070 0.00288 -2.85953 D21 0.01222 0.00078 -0.00017 -0.00114 -0.00131 0.01091 D22 -3.12634 0.00045 -0.00020 -0.00059 -0.00078 -3.12712 D23 -3.10917 -0.00005 -0.00006 -0.00116 -0.00121 -3.11038 D24 0.03546 -0.00038 -0.00008 -0.00061 -0.00069 0.03478 D25 -1.64732 -0.00035 0.02815 -0.03207 -0.00393 -1.65125 D26 2.50439 -0.00386 0.02722 -0.03196 -0.00474 2.49965 D27 0.41059 -0.00424 0.03075 -0.03161 -0.00087 0.40972 D28 1.47344 0.00066 0.02807 -0.03210 -0.00403 1.46941 D29 -0.65803 -0.00286 0.02714 -0.03199 -0.00484 -0.66288 D30 -2.75184 -0.00323 0.03067 -0.03164 -0.00097 -2.75281 D31 -0.00979 -0.00027 0.00000 0.00049 0.00049 -0.00930 D32 3.13705 -0.00022 0.00058 0.00009 0.00067 3.13771 D33 3.12878 0.00006 0.00002 -0.00006 -0.00004 3.12874 D34 -0.00758 0.00010 0.00060 -0.00046 0.00014 -0.00744 D35 0.14162 -0.00244 -0.04775 0.03792 -0.00983 0.13179 D36 2.26598 -0.00387 -0.04651 0.04001 -0.00650 2.25948 D37 -2.01928 -0.00133 -0.04668 0.04077 -0.00591 -2.02518 D38 1.17647 0.00063 0.03371 -0.02153 0.01218 1.18865 Item Value Threshold Converged? Maximum Force 0.014485 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.018025 0.001800 NO RMS Displacement 0.004651 0.001200 NO Predicted change in Energy=-4.621361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835490 -1.060774 0.084576 2 6 0 -1.598759 -1.392146 0.637243 3 6 0 -0.536183 -0.471227 0.609435 4 6 0 -0.726081 0.788976 0.011541 5 6 0 -1.972399 1.107393 -0.551877 6 6 0 -3.023703 0.191606 -0.511710 7 1 0 -3.653895 -1.778578 0.112591 8 1 0 -1.453677 -2.372546 1.087445 9 1 0 -2.120888 2.076226 -1.027969 10 1 0 -3.987197 0.448490 -0.947763 11 6 0 0.352755 1.833567 -0.027996 12 6 0 0.782171 -0.837652 1.186546 13 1 0 0.250809 2.538193 0.825319 14 1 0 0.336423 2.404236 -0.980952 15 1 0 0.934508 -0.363989 2.175671 16 1 0 0.883509 -1.925914 1.360750 17 16 0 2.113753 -0.258333 0.062945 18 8 0 1.701114 1.361748 0.081675 19 8 0 1.883390 -0.878465 -1.237708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394544 0.000000 3 C 2.431020 1.406390 0.000000 4 C 2.806514 2.431124 1.407711 0.000000 5 C 2.418874 2.793083 2.429693 1.404329 0.000000 6 C 1.399799 2.420502 2.807859 2.430990 1.394819 7 H 1.088951 2.155962 3.417039 3.895465 3.405551 8 H 2.153114 1.088537 2.164555 3.417921 3.881549 9 H 3.404289 3.882674 3.417880 2.164043 1.089656 10 H 2.161025 3.406585 3.896183 3.416295 2.156453 11 C 4.307527 3.828338 2.551197 1.502205 2.491610 12 C 3.788351 2.505599 1.485053 2.510255 3.793808 13 H 4.798595 4.347855 3.118104 2.162478 2.981025 14 H 4.816916 4.558070 3.399862 2.173251 2.682642 15 H 4.367044 3.137086 2.151168 2.961476 4.249069 16 H 4.025922 2.640081 2.167052 3.432459 4.584246 17 S 5.013920 3.924041 2.714063 3.027236 4.351995 18 O 5.142899 4.333792 2.940038 2.494847 3.736413 19 O 4.904029 3.988066 3.071174 3.339209 4.391025 6 7 8 9 10 6 C 0.000000 7 H 2.160676 0.000000 8 H 3.405459 2.478729 0.000000 9 H 2.152531 4.302384 4.971088 0.000000 10 H 1.088325 2.489031 4.303375 2.477714 0.000000 11 C 3.785562 5.396351 4.711559 2.679130 4.647536 12 C 4.292799 4.660194 2.713805 4.671458 5.381107 13 H 4.244590 5.864232 5.204742 3.045166 5.046917 14 H 4.050478 5.883402 5.504577 2.479553 4.745496 15 H 4.816444 5.225974 3.304839 5.055037 5.885502 16 H 4.822479 4.708253 2.395123 5.545224 5.889890 17 S 5.189040 5.964845 4.271540 4.957061 6.224365 18 O 4.903594 6.207957 4.990915 4.043450 5.852407 19 O 5.074612 5.770185 4.332970 4.980806 6.025667 11 12 13 14 15 11 C 0.000000 12 C 2.965624 0.000000 13 H 1.111322 3.436446 0.000000 14 H 1.110880 3.925122 1.813254 0.000000 15 H 3.166044 1.107218 3.273156 4.240877 0.000000 16 H 4.042773 1.106766 4.540402 4.953087 1.762472 17 S 2.735952 1.836083 3.445626 3.367180 2.421858 18 O 1.432730 2.627272 2.010078 2.019489 2.819693 19 O 3.340863 2.662960 4.312186 3.638015 3.579974 16 17 18 19 16 H 0.000000 17 S 2.445123 0.000000 18 O 3.621220 1.671911 0.000000 19 O 2.974709 1.459221 2.606252 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853619 -0.899759 0.150757 2 6 0 1.634260 -1.426804 -0.273674 3 6 0 0.518155 -0.589117 -0.448384 4 6 0 0.636801 0.788465 -0.184109 5 6 0 1.866611 1.306180 0.253702 6 6 0 2.971042 0.469763 0.415441 7 1 0 3.713707 -1.554811 0.281023 8 1 0 1.544740 -2.494675 -0.464858 9 1 0 1.960467 2.369459 0.472740 10 1 0 3.921128 0.880488 0.751733 11 6 0 -0.502916 1.747762 -0.377539 12 6 0 -0.780772 -1.160721 -0.885922 13 1 0 -0.451586 2.224003 -1.380333 14 1 0 -0.512525 2.536406 0.404766 15 1 0 -0.970491 -0.955830 -1.957350 16 1 0 -0.817590 -2.262183 -0.784161 17 16 0 -2.134739 -0.397577 0.091620 18 8 0 -1.821165 1.188148 -0.335504 19 8 0 -1.855439 -0.662677 1.499115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010054 0.7768061 0.6509230 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 344.1559988852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001162 0.000063 0.000585 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773387205060E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 0.000050690 0.000077948 0.000076764 2 6 0.000509250 0.000268291 -0.000123277 3 6 -0.000822516 -0.000142335 -0.000587222 4 6 0.000437719 -0.000166412 0.001077392 5 6 0.000110272 -0.000086055 -0.000054161 6 6 0.000000704 0.000017525 0.000050150 7 1 -0.000008864 -0.000015663 -0.000035986 8 1 0.000069513 0.000085639 0.000089206 9 1 -0.000003957 0.000017688 0.000059595 10 1 0.000001640 -0.000030991 -0.000045741 11 6 0.000076016 -0.000640783 -0.000936866 12 6 0.001504615 -0.000890099 0.000831538 13 1 0.000244646 -0.000098563 -0.000020618 14 1 -0.000185480 -0.000018435 0.000002253 15 1 -0.000301701 0.000564797 -0.000421497 16 1 -0.000210880 0.001018898 -0.001118795 17 16 -0.001878755 -0.000544366 0.000619911 18 8 0.000155679 0.000671731 0.000686317 19 8 0.000251410 -0.000088815 -0.000148963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878755 RMS 0.000532378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004941322 RMS 0.001056062 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 6 5 8 7 9 10 11 12 13 14 15 DE= -5.94D-05 DEPred=-4.62D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 3.5106D-01 7.3887D-02 Trust test= 1.29D+00 RLast= 2.46D-02 DXMaxT set to 2.09D-01 ITU= 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01348 0.01669 0.01798 0.02081 Eigenvalues --- 0.02086 0.02107 0.02119 0.02121 0.02139 Eigenvalues --- 0.03673 0.05224 0.07222 0.07416 0.12384 Eigenvalues --- 0.12458 0.13578 0.15859 0.16000 0.16000 Eigenvalues --- 0.16002 0.16026 0.18911 0.22000 0.22581 Eigenvalues --- 0.24284 0.24731 0.24883 0.26073 0.32373 Eigenvalues --- 0.32507 0.32562 0.34283 0.34868 0.34917 Eigenvalues --- 0.34989 0.35000 0.35367 0.36989 0.39537 Eigenvalues --- 0.40528 0.41442 0.43798 0.44172 0.45778 Eigenvalues --- 0.46267 0.52356 0.89610 0.96130 1.14096 Eigenvalues --- 8.70507 RFO step: Lambda=-1.15058937D-04 EMin= 5.40007527D-04 Quartic linear search produced a step of 0.42960. Iteration 1 RMS(Cart)= 0.05064230 RMS(Int)= 0.00179966 Iteration 2 RMS(Cart)= 0.00381314 RMS(Int)= 0.00001669 Iteration 3 RMS(Cart)= 0.00000904 RMS(Int)= 0.00001483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63531 0.00017 0.00009 -0.00081 -0.00072 2.63459 R2 2.64524 0.00030 0.00002 0.00025 0.00027 2.64551 R3 2.05782 0.00002 0.00001 -0.00012 -0.00012 2.05770 R4 2.65769 -0.00083 0.00013 0.00176 0.00189 2.65958 R5 2.05704 -0.00003 0.00004 0.00025 0.00029 2.05733 R6 2.66019 -0.00161 0.00008 -0.00125 -0.00116 2.65902 R7 2.80634 0.00043 -0.00008 0.00010 0.00003 2.80637 R8 2.65380 -0.00033 0.00017 0.00196 0.00213 2.65593 R9 2.83876 -0.00147 -0.00006 0.00217 0.00212 2.84087 R10 2.63583 0.00009 0.00004 -0.00083 -0.00079 2.63504 R11 2.05915 -0.00001 0.00002 0.00016 0.00018 2.05933 R12 2.05664 0.00001 0.00000 -0.00006 -0.00005 2.05658 R13 2.10009 -0.00010 0.00009 -0.00008 0.00001 2.10011 R14 2.09926 -0.00001 0.00000 0.00118 0.00118 2.10044 R15 2.70747 -0.00131 -0.00014 -0.00263 -0.00277 2.70470 R16 2.09234 -0.00018 0.00028 0.00155 0.00182 2.09416 R17 2.09148 -0.00120 -0.00023 0.00081 0.00057 2.09206 R18 3.15945 0.00021 -0.00014 0.00117 0.00103 3.16048 R19 2.75753 0.00013 0.00003 0.00137 0.00140 2.75893 A1 2.09515 0.00004 0.00000 -0.00091 -0.00091 2.09424 A2 2.09402 -0.00001 0.00000 0.00064 0.00065 2.09467 A3 2.09400 -0.00003 0.00000 0.00028 0.00027 2.09427 A4 2.10204 -0.00039 0.00003 0.00209 0.00213 2.10416 A5 2.08992 0.00030 -0.00002 -0.00088 -0.00089 2.08903 A6 2.09121 0.00009 -0.00002 -0.00121 -0.00123 2.08998 A7 2.08596 0.00037 -0.00003 -0.00131 -0.00135 2.08460 A8 2.09610 0.00140 -0.00025 -0.00812 -0.00839 2.08771 A9 2.10099 -0.00178 0.00031 0.00957 0.00986 2.11084 A10 2.08645 0.00071 -0.00003 -0.00082 -0.00084 2.08561 A11 2.13744 -0.00302 0.00009 0.01205 0.01214 2.14958 A12 2.05911 0.00232 -0.00007 -0.01115 -0.01122 2.04789 A13 2.10423 -0.00064 0.00003 0.00170 0.00174 2.10596 A14 2.09189 0.00030 0.00003 -0.00088 -0.00085 2.09104 A15 2.08706 0.00033 -0.00006 -0.00083 -0.00089 2.08617 A16 2.09248 -0.00009 0.00000 -0.00074 -0.00074 2.09174 A17 2.09542 0.00003 0.00000 0.00023 0.00023 2.09565 A18 2.09527 0.00006 0.00000 0.00051 0.00051 2.09578 A19 1.93350 0.00135 0.00099 0.00363 0.00463 1.93814 A20 1.94899 0.00082 -0.00071 -0.00828 -0.00900 1.93999 A21 2.03182 -0.00477 -0.00066 0.00314 0.00248 2.03430 A22 1.90882 -0.00028 0.00011 0.00128 0.00141 1.91022 A23 1.80941 0.00057 0.00077 -0.00770 -0.00692 1.80249 A24 1.82211 0.00241 -0.00044 0.00822 0.00778 1.82989 A25 1.94309 -0.00061 -0.00039 -0.00420 -0.00461 1.93847 A26 1.96608 -0.00042 -0.00112 -0.00364 -0.00478 1.96130 A27 1.84153 0.00098 0.00041 -0.00217 -0.00179 1.83973 A28 1.96365 0.00030 -0.00025 -0.00376 -0.00400 1.95964 A29 2.15378 -0.00494 0.00039 -0.00663 -0.00624 2.14755 D1 0.00805 0.00009 -0.00047 -0.00132 -0.00179 0.00626 D2 -3.12685 0.00014 -0.00055 -0.00188 -0.00241 -3.12926 D3 -3.13874 -0.00002 -0.00007 -0.00034 -0.00041 -3.13915 D4 0.00954 0.00002 -0.00015 -0.00089 -0.00103 0.00852 D5 -0.00022 -0.00007 0.00031 0.00125 0.00155 0.00134 D6 3.13596 -0.00011 0.00023 0.00116 0.00139 3.13735 D7 -3.13661 0.00005 -0.00009 0.00026 0.00017 -3.13644 D8 -0.00044 0.00001 -0.00017 0.00017 0.00000 -0.00043 D9 -0.00637 0.00004 0.00012 -0.00046 -0.00034 -0.00671 D10 -3.12956 0.00035 -0.00128 -0.00905 -0.01027 -3.13984 D11 3.12853 0.00000 0.00020 0.00009 0.00028 3.12881 D12 0.00533 0.00031 -0.00120 -0.00850 -0.00966 -0.00432 D13 -0.00306 -0.00021 0.00040 0.00230 0.00269 -0.00037 D14 3.11728 0.00022 0.00035 0.00702 0.00739 3.12467 D15 3.12008 -0.00048 0.00180 0.01073 0.01256 3.13265 D16 -0.04276 -0.00006 0.00175 0.01545 0.01726 -0.02550 D17 -1.80114 -0.00026 0.00315 0.05369 0.05683 -1.74431 D18 0.26351 0.00028 0.00265 0.04562 0.04828 0.31179 D19 1.35900 0.00003 0.00174 0.04514 0.04687 1.40587 D20 -2.85953 0.00057 0.00124 0.03707 0.03832 -2.82121 D21 0.01091 0.00023 -0.00056 -0.00239 -0.00295 0.00796 D22 -3.12712 0.00014 -0.00034 -0.00148 -0.00182 -3.12894 D23 -3.11038 -0.00011 -0.00052 -0.00718 -0.00765 -3.11804 D24 0.03478 -0.00020 -0.00030 -0.00626 -0.00653 0.02825 D25 -1.65125 0.00003 -0.00169 -0.10427 -0.10596 -1.75721 D26 2.49965 -0.00115 -0.00204 -0.10271 -0.10474 2.39491 D27 0.40972 -0.00150 -0.00037 -0.10943 -0.10980 0.29992 D28 1.46941 0.00043 -0.00173 -0.09951 -0.10124 1.36816 D29 -0.66288 -0.00075 -0.00208 -0.09794 -0.10003 -0.76290 D30 -2.75281 -0.00110 -0.00042 -0.10467 -0.10508 -2.85789 D31 -0.00930 -0.00009 0.00021 0.00062 0.00083 -0.00847 D32 3.13771 -0.00005 0.00029 0.00071 0.00099 3.13870 D33 3.12874 0.00000 -0.00002 -0.00030 -0.00030 3.12844 D34 -0.00744 0.00004 0.00006 -0.00020 -0.00013 -0.00757 D35 0.13179 -0.00031 -0.00422 0.13856 0.13434 0.26614 D36 2.25948 -0.00101 -0.00279 0.13936 0.13657 2.39605 D37 -2.02518 -0.00017 -0.00254 0.14091 0.13836 -1.88683 D38 1.18865 0.00065 0.00523 -0.07763 -0.07240 1.11625 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.177044 0.001800 NO RMS Displacement 0.052028 0.001200 NO Predicted change in Energy=-7.137149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844183 -1.055218 0.098038 2 6 0 -1.603012 -1.394296 0.634890 3 6 0 -0.533955 -0.479639 0.599266 4 6 0 -0.723588 0.783129 0.008189 5 6 0 -1.976742 1.110680 -0.537356 6 6 0 -3.032808 0.201403 -0.489466 7 1 0 -3.665868 -1.768892 0.132419 8 1 0 -1.458413 -2.377133 1.080282 9 1 0 -2.125802 2.082723 -1.006900 10 1 0 -3.999995 0.465981 -0.912474 11 6 0 0.352691 1.830698 -0.056696 12 6 0 0.779894 -0.863559 1.175310 13 1 0 0.208328 2.600600 0.731631 14 1 0 0.375068 2.321562 -1.053690 15 1 0 0.910815 -0.435372 2.189009 16 1 0 0.880091 -1.958625 1.303353 17 16 0 2.139427 -0.227554 0.108882 18 8 0 1.694658 1.383794 0.162204 19 8 0 1.953555 -0.809472 -1.217131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394163 0.000000 3 C 2.433038 1.407391 0.000000 4 C 2.807938 2.430499 1.407095 0.000000 5 C 2.418117 2.790831 2.429539 1.405455 0.000000 6 C 1.399941 2.419659 2.809523 2.432810 1.394401 7 H 1.088889 2.155962 3.418918 3.896827 3.404950 8 H 2.152353 1.088692 2.164829 3.417106 3.879466 9 H 3.403474 3.880522 3.417520 2.164614 1.089752 10 H 2.161269 3.405950 3.897819 3.418048 2.156363 11 C 4.309577 3.834534 2.560094 1.503325 2.485100 12 C 3.785655 2.500396 1.485066 2.516786 3.798670 13 H 4.804609 4.387426 3.171179 2.166803 2.933381 14 H 4.805486 4.535604 3.377175 2.168272 2.695152 15 H 4.342393 3.107112 2.148628 2.985296 4.261611 16 H 4.017356 2.632700 2.163946 3.430226 4.579338 17 S 5.051882 3.955227 2.729651 3.037840 4.376224 18 O 5.153055 4.337724 2.937707 2.496484 3.747420 19 O 4.980798 4.052304 3.097707 3.347369 4.426772 6 7 8 9 10 6 C 0.000000 7 H 2.160919 0.000000 8 H 3.404655 2.478156 0.000000 9 H 2.151689 4.301720 4.969110 0.000000 10 H 1.088296 2.489599 4.302792 2.476968 0.000000 11 C 3.781996 5.398299 4.720027 2.666333 4.641195 12 C 4.294452 4.655325 2.703693 4.678215 5.382738 13 H 4.213334 5.870342 5.260933 2.956154 4.996965 14 H 4.053029 5.870931 5.476607 2.512685 4.754398 15 H 4.809560 5.191711 3.257753 5.076975 5.877728 16 H 4.815672 4.698173 2.386108 5.541223 5.882503 17 S 5.224369 6.006474 4.302181 4.977401 6.262321 18 O 4.916468 6.218968 4.992925 4.056011 5.867401 19 O 5.139570 5.858301 4.401953 5.005011 6.096258 11 12 13 14 15 11 C 0.000000 12 C 2.993219 0.000000 13 H 1.111328 3.538918 0.000000 14 H 1.111506 3.908621 1.814672 0.000000 15 H 3.238790 1.108183 3.440140 4.289849 0.000000 16 H 4.060400 1.107069 4.643777 4.912300 1.762279 17 S 2.730612 1.841223 3.480721 3.310970 2.424790 18 O 1.431264 2.629406 2.003508 2.024629 2.834028 19 O 3.298465 2.665367 4.297916 3.510228 3.581766 16 17 18 19 16 H 0.000000 17 S 2.451386 0.000000 18 O 3.624569 1.672455 0.000000 19 O 2.970811 1.459961 2.603845 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874276 -0.892540 0.151273 2 6 0 1.651232 -1.431495 -0.245440 3 6 0 0.525702 -0.603699 -0.414804 4 6 0 0.640337 0.777591 -0.172292 5 6 0 1.876190 1.308376 0.235432 6 6 0 2.988260 0.481841 0.391935 7 1 0 3.739973 -1.540875 0.277412 8 1 0 1.565177 -2.502632 -0.420117 9 1 0 1.967689 2.375581 0.436082 10 1 0 3.941356 0.903362 0.705492 11 6 0 -0.500651 1.740679 -0.347200 12 6 0 -0.767435 -1.200309 -0.835846 13 1 0 -0.416042 2.289037 -1.310109 14 1 0 -0.542644 2.469280 0.491146 15 1 0 -0.938124 -1.055887 -1.921239 16 1 0 -0.798058 -2.295409 -0.676412 17 16 0 -2.152233 -0.393362 0.070395 18 8 0 -1.813424 1.173529 -0.406224 19 8 0 -1.912960 -0.602445 1.495358 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0221790 0.7683263 0.6435366 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 343.8282320524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008344 0.002590 0.000312 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774041548237E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.000161636 0.000087223 0.000164952 2 6 0.000450562 0.000284668 -0.000235519 3 6 -0.000832560 0.000165389 -0.000763897 4 6 0.000179449 0.000080937 0.001420192 5 6 0.000203286 -0.000273975 -0.000128312 6 6 0.000122087 0.000054104 -0.000004837 7 1 0.000002897 -0.000017322 -0.000042333 8 1 0.000057918 0.000114623 0.000075341 9 1 0.000001777 0.000017157 0.000113043 10 1 -0.000003773 -0.000017276 -0.000020841 11 6 0.000118306 -0.001256973 -0.001586136 12 6 0.003079339 0.000148689 0.000297804 13 1 0.000169829 -0.000258935 0.000032309 14 1 -0.000183331 0.000180220 0.000081284 15 1 -0.000162480 0.000571103 -0.000849397 16 1 0.000282144 0.001265048 -0.001385015 17 16 -0.004394278 -0.001902214 0.001597097 18 8 0.000304562 0.000695169 0.001223034 19 8 0.000442628 0.000062363 0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004394278 RMS 0.000938872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014372028 RMS 0.003006736 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -6.54D-05 DEPred=-7.14D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 3.5106D-01 1.1125D+00 Trust test= 9.17D-01 RLast= 3.71D-01 DXMaxT set to 3.51D-01 ITU= 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.01348 0.01667 0.01775 0.02074 Eigenvalues --- 0.02084 0.02108 0.02118 0.02122 0.02135 Eigenvalues --- 0.03076 0.05200 0.07175 0.07438 0.12331 Eigenvalues --- 0.12390 0.13128 0.15425 0.16000 0.16000 Eigenvalues --- 0.16001 0.16024 0.18040 0.22000 0.22581 Eigenvalues --- 0.24173 0.24750 0.24861 0.26041 0.32335 Eigenvalues --- 0.32501 0.32540 0.34010 0.34868 0.34911 Eigenvalues --- 0.34967 0.35001 0.35081 0.36626 0.39554 Eigenvalues --- 0.40554 0.41461 0.43073 0.44163 0.45781 Eigenvalues --- 0.46267 0.49642 0.89816 0.95370 1.18842 Eigenvalues --- 6.93127 RFO step: Lambda=-2.69554249D-04 EMin= 8.65424915D-04 Quartic linear search produced a step of -0.16646. Iteration 1 RMS(Cart)= 0.03149652 RMS(Int)= 0.00057534 Iteration 2 RMS(Cart)= 0.00098032 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00057 0.00012 -0.00084 -0.00072 2.63387 R2 2.64551 0.00110 -0.00004 0.00012 0.00007 2.64558 R3 2.05770 0.00001 0.00002 -0.00004 -0.00002 2.05769 R4 2.65958 -0.00116 -0.00031 -0.00062 -0.00093 2.65865 R5 2.05733 -0.00006 -0.00005 0.00019 0.00014 2.05747 R6 2.65902 -0.00419 0.00019 -0.00333 -0.00314 2.65589 R7 2.80637 0.00157 0.00000 0.00087 0.00086 2.80723 R8 2.65593 -0.00106 -0.00035 0.00147 0.00112 2.65704 R9 2.84087 -0.00432 -0.00035 0.00037 0.00002 2.84089 R10 2.63504 0.00024 0.00013 -0.00081 -0.00068 2.63436 R11 2.05933 -0.00003 -0.00003 0.00008 0.00005 2.05938 R12 2.05658 0.00001 0.00001 0.00000 0.00001 2.05659 R13 2.10011 -0.00018 0.00000 -0.00090 -0.00090 2.09920 R14 2.10044 0.00000 -0.00020 0.00135 0.00115 2.10160 R15 2.70470 -0.00263 0.00046 -0.00360 -0.00314 2.70155 R16 2.09416 -0.00058 -0.00030 0.00118 0.00088 2.09504 R17 2.09206 -0.00139 -0.00010 -0.00427 -0.00436 2.08770 R18 3.16048 0.00067 -0.00017 0.00061 0.00044 3.16092 R19 2.75893 -0.00009 -0.00023 0.00142 0.00119 2.76012 A1 2.09424 0.00029 0.00015 -0.00096 -0.00081 2.09344 A2 2.09467 -0.00014 -0.00011 0.00066 0.00056 2.09522 A3 2.09427 -0.00015 -0.00005 0.00029 0.00025 2.09452 A4 2.10416 -0.00127 -0.00035 0.00101 0.00066 2.10482 A5 2.08903 0.00073 0.00015 0.00046 0.00061 2.08963 A6 2.08998 0.00054 0.00020 -0.00145 -0.00125 2.08873 A7 2.08460 0.00053 0.00022 0.00078 0.00100 2.08561 A8 2.08771 0.00500 0.00140 -0.00690 -0.00553 2.08218 A9 2.11084 -0.00553 -0.00164 0.00622 0.00455 2.11540 A10 2.08561 0.00258 0.00014 -0.00143 -0.00129 2.08432 A11 2.14958 -0.01054 -0.00202 0.00939 0.00735 2.15693 A12 2.04789 0.00797 0.00187 -0.00781 -0.00597 2.04192 A13 2.10596 -0.00203 -0.00029 0.00129 0.00100 2.10696 A14 2.09104 0.00099 0.00014 -0.00075 -0.00061 2.09043 A15 2.08617 0.00105 0.00015 -0.00054 -0.00039 2.08578 A16 2.09174 -0.00011 0.00012 -0.00067 -0.00055 2.09120 A17 2.09565 0.00004 -0.00004 0.00011 0.00007 2.09572 A18 2.09578 0.00007 -0.00008 0.00056 0.00047 2.09625 A19 1.93814 0.00386 -0.00077 0.00712 0.00636 1.94449 A20 1.93999 0.00266 0.00150 -0.00917 -0.00766 1.93233 A21 2.03430 -0.01437 -0.00041 -0.00116 -0.00157 2.03272 A22 1.91022 -0.00090 -0.00023 0.00141 0.00118 1.91140 A23 1.80249 0.00256 0.00115 -0.00525 -0.00410 1.79839 A24 1.82989 0.00654 -0.00130 0.00752 0.00622 1.83611 A25 1.93847 -0.00040 0.00077 -0.00903 -0.00826 1.93021 A26 1.96130 0.00031 0.00080 -0.01046 -0.00967 1.95163 A27 1.83973 0.00099 0.00030 0.01489 0.01518 1.85491 A28 1.95964 0.00027 0.00067 -0.00392 -0.00325 1.95639 A29 2.14755 -0.01173 0.00104 -0.00672 -0.00568 2.14187 D1 0.00626 0.00025 0.00030 -0.00214 -0.00184 0.00442 D2 -3.12926 0.00046 0.00040 -0.00500 -0.00459 -3.13386 D3 -3.13915 -0.00006 0.00007 -0.00197 -0.00191 -3.14105 D4 0.00852 0.00015 0.00017 -0.00484 -0.00466 0.00386 D5 0.00134 -0.00021 -0.00026 0.00130 0.00103 0.00237 D6 3.13735 -0.00023 -0.00023 0.00045 0.00022 3.13757 D7 -3.13644 0.00010 -0.00003 0.00113 0.00110 -3.13535 D8 -0.00043 0.00008 0.00000 0.00028 0.00029 -0.00015 D9 -0.00671 0.00014 0.00006 0.00018 0.00025 -0.00646 D10 -3.13984 0.00105 0.00171 -0.01280 -0.01106 3.13229 D11 3.12881 -0.00007 -0.00005 0.00306 0.00301 3.13181 D12 -0.00432 0.00084 0.00161 -0.00992 -0.00830 -0.01262 D13 -0.00037 -0.00058 -0.00045 0.00257 0.00212 0.00175 D14 3.12467 0.00035 -0.00123 0.01356 0.01235 3.13702 D15 3.13265 -0.00144 -0.00209 0.01566 0.01359 -3.13695 D16 -0.02550 -0.00051 -0.00287 0.02665 0.02382 -0.00168 D17 -1.74431 -0.00077 -0.00946 0.04734 0.03787 -1.70644 D18 0.31179 0.00041 -0.00804 0.05328 0.04524 0.35703 D19 1.40587 0.00011 -0.00780 0.03418 0.02638 1.43226 D20 -2.82121 0.00130 -0.00638 0.04013 0.03376 -2.78745 D21 0.00796 0.00062 0.00049 -0.00343 -0.00293 0.00502 D22 -3.12894 0.00034 0.00030 -0.00389 -0.00360 -3.13254 D23 -3.11804 -0.00009 0.00127 -0.01394 -0.01262 -3.13066 D24 0.02825 -0.00037 0.00109 -0.01441 -0.01329 0.01496 D25 -1.75721 0.00018 0.01764 -0.08146 -0.06383 -1.82104 D26 2.39491 -0.00322 0.01744 -0.08185 -0.06441 2.33050 D27 0.29992 -0.00353 0.01828 -0.08372 -0.06545 0.23447 D28 1.36816 0.00105 0.01685 -0.07065 -0.05379 1.31437 D29 -0.76290 -0.00235 0.01665 -0.07103 -0.05437 -0.81727 D30 -2.85789 -0.00267 0.01749 -0.07290 -0.05541 -2.91330 D31 -0.00847 -0.00021 -0.00014 0.00149 0.00136 -0.00711 D32 3.13870 -0.00020 -0.00017 0.00234 0.00217 3.14088 D33 3.12844 0.00007 0.00005 0.00196 0.00202 3.13046 D34 -0.00757 0.00009 0.00002 0.00281 0.00284 -0.00473 D35 0.26614 -0.00169 -0.02236 0.07658 0.05421 0.32035 D36 2.39605 -0.00342 -0.02273 0.08103 0.05830 2.45435 D37 -1.88683 -0.00089 -0.02303 0.08335 0.06033 -1.82650 D38 1.11625 0.00109 0.01205 -0.01910 -0.00705 1.10920 Item Value Threshold Converged? Maximum Force 0.014372 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.114340 0.001800 NO RMS Displacement 0.031743 0.001200 NO Predicted change in Energy=-1.301500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846336 -1.052993 0.103902 2 6 0 -1.601694 -1.395618 0.629359 3 6 0 -0.532070 -0.482510 0.590648 4 6 0 -0.722887 0.782565 0.008907 5 6 0 -1.981083 1.115473 -0.523147 6 6 0 -3.038029 0.207863 -0.473539 7 1 0 -3.668141 -1.766479 0.139060 8 1 0 -1.454535 -2.379802 1.071104 9 1 0 -2.133006 2.091654 -0.983153 10 1 0 -4.007941 0.476240 -0.887840 11 6 0 0.352743 1.829336 -0.076549 12 6 0 0.778847 -0.873447 1.169827 13 1 0 0.194388 2.635497 0.671125 14 1 0 0.391690 2.270983 -1.096468 15 1 0 0.885976 -0.472750 2.197963 16 1 0 0.880367 -1.970397 1.252838 17 16 0 2.141747 -0.214066 0.148716 18 8 0 1.687423 1.395071 0.195117 19 8 0 2.002703 -0.785813 -1.188108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393783 0.000000 3 C 2.432735 1.406898 0.000000 4 C 2.808440 2.429351 1.405436 0.000000 5 C 2.417458 2.788869 2.427701 1.406047 0.000000 6 C 1.399980 2.418801 2.808726 2.433705 1.394041 7 H 1.088881 2.155953 3.418692 3.897318 3.404458 8 H 2.152442 1.088766 2.163677 3.415280 3.877607 9 H 3.402842 3.878603 3.415577 2.164794 1.089777 10 H 2.161350 3.405256 3.897026 3.419001 2.156333 11 C 4.309814 3.836465 2.563724 1.503334 2.481087 12 C 3.782906 2.496346 1.485524 2.518990 3.799891 13 H 4.813804 4.413338 3.202528 2.171010 2.910229 14 H 4.793175 4.516197 3.358782 2.163221 2.700732 15 H 4.318787 3.082322 2.143458 2.992695 4.259920 16 H 4.006245 2.622923 2.155755 3.420028 4.567780 17 S 5.058337 3.954799 2.723354 3.036271 4.383697 18 O 5.153281 4.335298 2.933923 2.493878 3.748601 19 O 5.025321 4.082491 3.111436 3.364742 4.464035 6 7 8 9 10 6 C 0.000000 7 H 2.161099 0.000000 8 H 3.404319 2.478895 0.000000 9 H 2.151148 4.301301 4.967314 0.000000 10 H 1.088301 2.489935 4.302827 2.476697 0.000000 11 C 3.779433 5.398508 4.722309 2.658889 4.637308 12 C 4.293999 4.651418 2.695709 4.680388 5.382284 13 H 4.201450 5.880444 5.294540 2.906744 4.975171 14 H 4.050615 5.857462 5.453138 2.533593 4.756194 15 H 4.795621 5.162635 3.222522 5.080346 5.862865 16 H 4.804063 4.687324 2.377479 5.529949 5.870612 17 S 5.234052 6.013724 4.298192 4.987081 6.274522 18 O 4.917973 6.219373 4.988879 4.058229 5.869771 19 O 5.187194 5.906060 4.426887 5.042411 6.149047 11 12 13 14 15 11 C 0.000000 12 C 3.006668 0.000000 13 H 1.110850 3.592072 0.000000 14 H 1.112117 3.895308 1.815540 0.000000 15 H 3.279839 1.108647 3.531392 4.315746 0.000000 16 H 4.060004 1.104761 4.692890 4.873126 1.770943 17 S 2.725210 1.826184 3.490720 3.284608 2.417290 18 O 1.429601 2.630921 1.998598 2.028383 2.853500 19 O 3.285869 2.658075 4.293264 3.456553 3.579184 16 17 18 19 16 H 0.000000 17 S 2.427935 0.000000 18 O 3.618908 1.672688 0.000000 19 O 2.936171 1.460591 2.601724 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879614 -0.895408 0.150652 2 6 0 1.651786 -1.435098 -0.228560 3 6 0 0.526009 -0.607541 -0.393295 4 6 0 0.643493 0.774205 -0.164768 5 6 0 1.885577 1.307039 0.222895 6 6 0 2.998179 0.481206 0.376091 7 1 0 3.745251 -1.544140 0.275077 8 1 0 1.561842 -2.507156 -0.395931 9 1 0 1.981075 2.376411 0.409816 10 1 0 3.954974 0.904355 0.675904 11 6 0 -0.496207 1.742395 -0.318738 12 6 0 -0.765649 -1.211642 -0.809779 13 1 0 -0.401974 2.334249 -1.254054 14 1 0 -0.547878 2.430989 0.553026 15 1 0 -0.914400 -1.099046 -1.902617 16 1 0 -0.797201 -2.296439 -0.603096 17 16 0 -2.152417 -0.390349 0.048883 18 8 0 -1.804011 1.175102 -0.426369 19 8 0 -1.955969 -0.585674 1.482962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0357316 0.7662891 0.6401874 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 343.8263259122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001865 0.001633 0.001041 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775058061456E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9977 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 0.000033453 -0.000096366 0.000046237 2 6 -0.000266734 -0.000233557 -0.000073633 3 6 -0.001240813 0.000480539 0.000029848 4 6 -0.000576838 0.000889499 0.000776131 5 6 0.000007972 -0.000169884 -0.000186372 6 6 0.000087354 0.000089083 -0.000094460 7 1 -0.000008070 -0.000005835 -0.000006448 8 1 -0.000052118 -0.000004114 -0.000014995 9 1 0.000010468 0.000024552 0.000051606 10 1 -0.000031499 0.000019987 0.000029829 11 6 0.000189816 -0.001240545 -0.001990173 12 6 -0.000135411 0.000240350 0.000752766 13 1 -0.000228676 -0.000180216 0.000130713 14 1 0.000038605 0.000395137 0.000206518 15 1 0.000232512 -0.000036804 -0.000501276 16 1 0.000456343 -0.000579990 0.000289445 17 16 0.001505380 -0.000334996 -0.000982580 18 8 0.000135659 0.000694134 0.001560261 19 8 -0.000157405 0.000049027 -0.000023417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990173 RMS 0.000553463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004051812 RMS 0.000739265 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.02D-04 DEPred=-1.30D-04 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.9040D-01 5.9319D-01 Trust test= 7.81D-01 RLast= 1.98D-01 DXMaxT set to 5.90D-01 ITU= 1 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.01350 0.01691 0.01831 0.02078 Eigenvalues --- 0.02086 0.02108 0.02119 0.02122 0.02138 Eigenvalues --- 0.03579 0.05727 0.07272 0.07417 0.12376 Eigenvalues --- 0.12783 0.13012 0.15948 0.16000 0.16002 Eigenvalues --- 0.16014 0.16030 0.18613 0.22000 0.22583 Eigenvalues --- 0.24437 0.24824 0.24878 0.26342 0.32373 Eigenvalues --- 0.32520 0.32606 0.33913 0.34869 0.34919 Eigenvalues --- 0.35000 0.35008 0.35661 0.36837 0.39746 Eigenvalues --- 0.40570 0.41504 0.44114 0.44690 0.45788 Eigenvalues --- 0.46457 0.52992 0.89891 0.98327 1.19447 Eigenvalues --- 7.79776 RFO step: Lambda=-2.18991456D-04 EMin= 1.82580481D-04 Quartic linear search produced a step of -0.12944. Iteration 1 RMS(Cart)= 0.09332243 RMS(Int)= 0.00743088 Iteration 2 RMS(Cart)= 0.02053523 RMS(Int)= 0.00017752 Iteration 3 RMS(Cart)= 0.00023110 RMS(Int)= 0.00006078 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 -0.00013 0.00009 -0.00169 -0.00160 2.63226 R2 2.64558 0.00000 -0.00001 0.00082 0.00079 2.64637 R3 2.05769 0.00001 0.00000 -0.00014 -0.00014 2.05755 R4 2.65865 0.00037 0.00012 0.00176 0.00189 2.66054 R5 2.05747 -0.00001 -0.00002 0.00042 0.00040 2.05787 R6 2.65589 0.00030 0.00041 -0.00505 -0.00463 2.65126 R7 2.80723 0.00080 -0.00011 0.00223 0.00212 2.80935 R8 2.65704 0.00007 -0.00014 0.00353 0.00339 2.66044 R9 2.84089 0.00069 0.00000 0.00164 0.00163 2.84252 R10 2.63436 -0.00005 0.00009 -0.00186 -0.00178 2.63258 R11 2.05938 0.00000 -0.00001 0.00024 0.00024 2.05962 R12 2.05659 0.00002 0.00000 0.00000 0.00000 2.05659 R13 2.09920 -0.00001 0.00012 -0.00072 -0.00060 2.09860 R14 2.10160 -0.00003 -0.00015 0.00229 0.00214 2.10374 R15 2.70155 0.00137 0.00041 -0.00590 -0.00550 2.69606 R16 2.09504 -0.00046 -0.00011 0.00225 0.00214 2.09718 R17 2.08770 0.00064 0.00056 -0.00278 -0.00221 2.08549 R18 3.16092 0.00067 -0.00006 0.00238 0.00232 3.16325 R19 2.76012 0.00002 -0.00015 0.00284 0.00269 2.76281 A1 2.09344 -0.00007 0.00010 -0.00177 -0.00167 2.09176 A2 2.09522 0.00004 -0.00007 0.00131 0.00125 2.09647 A3 2.09452 0.00003 -0.00003 0.00046 0.00043 2.09495 A4 2.10482 -0.00002 -0.00009 0.00274 0.00267 2.10749 A5 2.08963 -0.00005 -0.00008 -0.00035 -0.00044 2.08919 A6 2.08873 0.00006 0.00016 -0.00237 -0.00222 2.08651 A7 2.08561 0.00017 -0.00013 -0.00042 -0.00056 2.08505 A8 2.08218 0.00006 0.00072 -0.01419 -0.01354 2.06864 A9 2.11540 -0.00022 -0.00059 0.01455 0.01389 2.12928 A10 2.08432 -0.00043 0.00017 -0.00198 -0.00183 2.08249 A11 2.15693 0.00131 -0.00095 0.02032 0.01929 2.17622 A12 2.04192 -0.00088 0.00077 -0.01823 -0.01752 2.02440 A13 2.10696 0.00028 -0.00013 0.00277 0.00266 2.10962 A14 2.09043 -0.00017 0.00008 -0.00170 -0.00163 2.08881 A15 2.08578 -0.00011 0.00005 -0.00107 -0.00103 2.08475 A16 2.09120 0.00007 0.00007 -0.00132 -0.00125 2.08994 A17 2.09572 -0.00004 -0.00001 0.00026 0.00025 2.09597 A18 2.09625 -0.00003 -0.00006 0.00106 0.00100 2.09726 A19 1.94449 -0.00199 -0.00082 0.00612 0.00529 1.94979 A20 1.93233 0.00010 0.00099 -0.01394 -0.01297 1.91935 A21 2.03272 0.00405 0.00020 0.00280 0.00300 2.03573 A22 1.91140 0.00017 -0.00015 0.00167 0.00155 1.91296 A23 1.79839 -0.00084 0.00053 -0.01503 -0.01448 1.78391 A24 1.83611 -0.00161 -0.00081 0.01923 0.01846 1.85457 A25 1.93021 0.00027 0.00107 -0.01375 -0.01272 1.91750 A26 1.95163 0.00084 0.00125 -0.01230 -0.01108 1.94055 A27 1.85491 -0.00026 -0.00196 0.01406 0.01203 1.86695 A28 1.95639 -0.00029 0.00042 -0.00961 -0.00919 1.94720 A29 2.14187 0.00273 0.00074 -0.01499 -0.01426 2.12761 D1 0.00442 -0.00004 0.00024 -0.00311 -0.00287 0.00155 D2 -3.13386 -0.00006 0.00059 -0.00653 -0.00587 -3.13973 D3 -3.14105 0.00001 0.00025 -0.00195 -0.00172 3.14041 D4 0.00386 -0.00002 0.00060 -0.00537 -0.00473 -0.00087 D5 0.00237 0.00003 -0.00013 0.00182 0.00166 0.00403 D6 3.13757 0.00007 -0.00003 0.00243 0.00241 3.13998 D7 -3.13535 -0.00002 -0.00014 0.00066 0.00051 -3.13483 D8 -0.00015 0.00002 -0.00004 0.00127 0.00127 0.00112 D9 -0.00646 -0.00002 -0.00003 0.00087 0.00085 -0.00561 D10 3.13229 -0.00010 0.00143 -0.01970 -0.01807 3.11422 D11 3.13181 0.00000 -0.00039 0.00429 0.00385 3.13567 D12 -0.01262 -0.00007 0.00107 -0.01629 -0.01507 -0.02769 D13 0.00175 0.00010 -0.00027 0.00261 0.00232 0.00406 D14 3.13702 -0.00008 -0.00160 0.02409 0.02263 -3.12354 D15 -3.13695 0.00017 -0.00176 0.02363 0.02197 -3.11498 D16 -0.00168 -0.00001 -0.00308 0.04512 0.04229 0.04061 D17 -1.70644 -0.00031 -0.00490 0.10113 0.09619 -1.61025 D18 0.35703 0.00008 -0.00586 0.10184 0.09600 0.45304 D19 1.43226 -0.00038 -0.00342 0.08017 0.07674 1.50899 D20 -2.78745 0.00000 -0.00437 0.08088 0.07655 -2.71090 D21 0.00502 -0.00011 0.00038 -0.00391 -0.00354 0.00148 D22 -3.13254 -0.00010 0.00047 -0.00526 -0.00486 -3.13740 D23 -3.13066 0.00005 0.00163 -0.02413 -0.02225 3.13028 D24 0.01496 0.00005 0.00172 -0.02548 -0.02357 -0.00860 D25 -1.82104 0.00007 0.00826 -0.19524 -0.18698 -2.00801 D26 2.33050 0.00116 0.00834 -0.19184 -0.18352 2.14698 D27 0.23447 0.00029 0.00847 -0.20841 -0.19993 0.03454 D28 1.31437 -0.00010 0.00696 -0.17419 -0.16722 1.14715 D29 -0.81727 0.00099 0.00704 -0.17079 -0.16377 -0.98104 D30 -2.91330 0.00012 0.00717 -0.18736 -0.18018 -3.09348 D31 -0.00711 0.00004 -0.00018 0.00170 0.00155 -0.00556 D32 3.14088 0.00001 -0.00028 0.00109 0.00079 -3.14151 D33 3.13046 0.00004 -0.00026 0.00304 0.00286 3.13332 D34 -0.00473 0.00000 -0.00037 0.00243 0.00211 -0.00263 D35 0.32035 0.00186 -0.00702 0.23601 0.22902 0.54937 D36 2.45435 0.00112 -0.00755 0.23433 0.22682 2.68118 D37 -1.82650 0.00035 -0.00781 0.23738 0.22950 -1.59700 D38 1.10920 -0.00033 0.00091 -0.10697 -0.10606 1.00314 Item Value Threshold Converged? Maximum Force 0.004052 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.352728 0.001800 NO RMS Displacement 0.098511 0.001200 NO Predicted change in Energy=-1.920211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868876 -1.041129 0.130180 2 6 0 -1.618203 -1.400732 0.626937 3 6 0 -0.536531 -0.501124 0.573364 4 6 0 -0.722435 0.768668 0.006412 5 6 0 -1.990135 1.121173 -0.494284 6 6 0 -3.057198 0.227767 -0.431565 7 1 0 -3.698011 -1.745367 0.175856 8 1 0 -1.473994 -2.388703 1.061669 9 1 0 -2.140149 2.104612 -0.939517 10 1 0 -4.032308 0.512282 -0.822221 11 6 0 0.353681 1.810606 -0.131254 12 6 0 0.767145 -0.923272 1.149850 13 1 0 0.136883 2.709031 0.484469 14 1 0 0.461858 2.106725 -1.198932 15 1 0 0.832918 -0.600804 2.209707 16 1 0 0.870294 -2.021992 1.140497 17 16 0 2.214116 -0.130881 0.230783 18 8 0 1.658323 1.445759 0.316234 19 8 0 2.172784 -0.641808 -1.138425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392934 0.000000 3 C 2.434718 1.407899 0.000000 4 C 2.810319 2.427704 1.402985 0.000000 5 C 2.416132 2.784865 2.425837 1.407842 0.000000 6 C 1.400400 2.417258 2.809791 2.436291 1.393101 7 H 1.088807 2.155886 3.420688 3.899119 3.403377 8 H 2.151586 1.088979 2.163385 3.412829 3.873838 9 H 3.401614 3.874743 3.413247 2.165511 1.089903 10 H 2.161880 3.404054 3.898091 3.421641 2.156099 11 C 4.311104 3.843940 2.575472 1.504199 2.469935 12 C 3.778131 2.488231 1.486646 2.527640 3.805986 13 H 4.819109 4.471104 3.281232 2.175310 2.829038 14 H 4.771720 4.467964 3.307368 2.155412 2.734978 15 H 4.268677 3.025400 2.136105 3.024746 4.271581 16 H 3.995526 2.615784 2.147984 3.407451 4.553466 17 S 5.164831 4.056616 2.796515 3.079426 4.446244 18 O 5.168632 4.351399 2.945140 2.494484 3.751471 19 O 5.214130 4.250183 3.207865 3.417951 4.566499 6 7 8 9 10 6 C 0.000000 7 H 2.161679 0.000000 8 H 3.403263 2.478870 0.000000 9 H 2.149776 4.300386 4.963707 0.000000 10 H 1.088302 2.490961 4.302293 2.475791 0.000000 11 C 3.772222 5.399580 4.732617 2.637976 4.626012 12 C 4.295505 4.643504 2.679174 4.688912 5.383738 13 H 4.147040 5.885857 5.377265 2.752805 4.890328 14 H 4.062399 5.833794 5.391355 2.614907 4.783481 15 H 4.774500 5.096655 3.136307 5.106468 5.839690 16 H 4.791449 4.677228 2.374105 5.515259 5.857501 17 S 5.324855 6.128852 4.403441 5.032559 6.367126 18 O 4.927356 6.236449 5.007014 4.054551 5.877988 19 O 5.348693 6.116486 4.603374 5.117009 6.319421 11 12 13 14 15 11 C 0.000000 12 C 3.047338 0.000000 13 H 1.110533 3.746143 0.000000 14 H 1.113250 3.845888 1.817201 0.000000 15 H 3.394800 1.109778 3.796830 4.368892 0.000000 16 H 4.071001 1.103591 4.832271 4.762988 1.778871 17 S 2.713238 1.888463 3.527655 3.181410 2.458593 18 O 1.426692 2.664849 1.984676 2.040620 2.907740 19 O 3.215256 2.700231 4.243442 3.238111 3.606510 16 17 18 19 16 H 0.000000 17 S 2.491936 0.000000 18 O 3.650439 1.673918 0.000000 19 O 2.965616 1.462014 2.595890 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.932349 -0.870860 0.157950 2 6 0 1.704446 -1.440252 -0.171159 3 6 0 0.558153 -0.638162 -0.328773 4 6 0 0.656092 0.749270 -0.144911 5 6 0 1.901580 1.314140 0.189305 6 6 0 3.032675 0.514422 0.336972 7 1 0 3.812060 -1.501016 0.278419 8 1 0 1.628789 -2.517935 -0.308099 9 1 0 1.983554 2.390823 0.337362 10 1 0 3.989773 0.963265 0.595631 11 6 0 -0.494101 1.711585 -0.261617 12 6 0 -0.719184 -1.293422 -0.714988 13 1 0 -0.357470 2.414156 -1.110739 14 1 0 -0.606074 2.286866 0.684871 15 1 0 -0.827860 -1.286174 -1.819409 16 1 0 -0.737712 -2.349884 -0.396462 17 16 0 -2.206402 -0.376546 0.001820 18 8 0 -1.774548 1.147271 -0.539924 19 8 0 -2.102286 -0.479232 1.456503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0791523 0.7427318 0.6215780 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7069732390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.015756 0.006542 -0.000393 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763044764689E-01 A.U. after 18 cycles NFock= 17 Conv=0.22D-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 0.000110653 -0.000185055 0.000024727 2 6 -0.000878122 -0.000638552 -0.000039121 3 6 0.003271335 0.000788333 0.000479291 4 6 -0.001599787 0.001805997 -0.000230324 5 6 -0.000194616 -0.000127949 -0.000183356 6 6 0.000020050 0.000134211 -0.000158508 7 1 0.000007305 0.000026350 0.000013859 8 1 -0.000106388 -0.000036083 -0.000121091 9 1 -0.000021091 -0.000022924 -0.000003585 10 1 0.000009979 0.000014268 0.000073151 11 6 0.000211031 -0.001861790 -0.002483303 12 6 0.010991501 0.008305322 -0.005974700 13 1 -0.000511117 0.000162514 0.000276787 14 1 0.000324666 0.000506366 0.000386165 15 1 0.001561309 -0.000560178 -0.002637214 16 1 0.003016257 0.001415978 -0.000764551 17 16 -0.018088595 -0.009655323 0.006639129 18 8 0.001544135 -0.000560247 0.002495719 19 8 0.000331496 0.000488762 0.002206927 ------------------------------------------------------------------- Cartesian Forces: Max 0.018088595 RMS 0.003639217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.072928870 RMS 0.014658967 Search for a local minimum. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 18 17 DE= 1.20D-03 DEPred=-1.92D-04 R=-6.26D+00 Trust test=-6.26D+00 RLast= 6.33D-01 DXMaxT set to 2.95D-01 ITU= -1 1 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78104. Iteration 1 RMS(Cart)= 0.08105468 RMS(Int)= 0.00328260 Iteration 2 RMS(Cart)= 0.00630779 RMS(Int)= 0.00002646 Iteration 3 RMS(Cart)= 0.00002825 RMS(Int)= 0.00001067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 0.00403 0.00125 0.00000 0.00125 2.63352 R2 2.64637 0.00631 -0.00062 0.00000 -0.00062 2.64576 R3 2.05755 -0.00002 0.00011 0.00000 0.00011 2.05766 R4 2.66054 -0.00085 -0.00148 0.00000 -0.00148 2.65907 R5 2.05787 -0.00003 -0.00032 0.00000 -0.00032 2.05756 R6 2.65126 -0.01583 0.00362 0.00000 0.00361 2.65487 R7 2.80935 0.00742 -0.00166 0.00000 -0.00166 2.80770 R8 2.66044 -0.00388 -0.00265 0.00000 -0.00265 2.65778 R9 2.84252 -0.02002 -0.00128 0.00000 -0.00128 2.84125 R10 2.63258 0.00197 0.00139 0.00000 0.00139 2.63397 R11 2.05962 -0.00002 -0.00018 0.00000 -0.00018 2.05943 R12 2.05659 -0.00003 0.00000 0.00000 0.00000 2.05659 R13 2.09860 0.00038 0.00047 0.00000 0.00047 2.09907 R14 2.10374 -0.00020 -0.00167 0.00000 -0.00167 2.10206 R15 2.69606 -0.00878 0.00429 0.00000 0.00429 2.70035 R16 2.09718 -0.00259 -0.00167 0.00000 -0.00167 2.09551 R17 2.08549 -0.00112 0.00173 0.00000 0.00173 2.08721 R18 3.16325 0.00229 -0.00182 0.00000 -0.00182 3.16143 R19 2.76281 -0.00225 -0.00210 0.00000 -0.00210 2.76071 A1 2.09176 0.00225 0.00131 0.00000 0.00131 2.09307 A2 2.09647 -0.00112 -0.00097 0.00000 -0.00097 2.09550 A3 2.09495 -0.00114 -0.00034 0.00000 -0.00034 2.09461 A4 2.10749 -0.00620 -0.00208 0.00000 -0.00209 2.10540 A5 2.08919 0.00296 0.00034 0.00000 0.00035 2.08954 A6 2.08651 0.00324 0.00173 0.00000 0.00174 2.08824 A7 2.08505 0.00025 0.00044 0.00000 0.00044 2.08549 A8 2.06864 0.02608 0.01057 0.00000 0.01059 2.07923 A9 2.12928 -0.02624 -0.01085 0.00000 -0.01083 2.11845 A10 2.08249 0.01393 0.00143 0.00000 0.00143 2.08392 A11 2.17622 -0.05678 -0.01507 0.00000 -0.01505 2.16117 A12 2.02440 0.04282 0.01369 0.00000 0.01370 2.03810 A13 2.10962 -0.01036 -0.00208 0.00000 -0.00208 2.10754 A14 2.08881 0.00521 0.00127 0.00000 0.00127 2.09008 A15 2.08475 0.00515 0.00080 0.00000 0.00080 2.08556 A16 2.08994 0.00013 0.00098 0.00000 0.00098 2.09092 A17 2.09597 -0.00007 -0.00019 0.00000 -0.00020 2.09577 A18 2.09726 -0.00006 -0.00078 0.00000 -0.00079 2.09647 A19 1.94979 0.02232 -0.00413 0.00000 -0.00413 1.94565 A20 1.91935 0.01122 0.01013 0.00000 0.01013 1.92949 A21 2.03573 -0.07293 -0.00235 0.00000 -0.00235 2.03338 A22 1.91296 -0.00455 -0.00121 0.00000 -0.00122 1.91174 A23 1.78391 0.01624 0.01131 0.00000 0.01131 1.79522 A24 1.85457 0.02962 -0.01442 0.00000 -0.01442 1.84015 A25 1.91750 0.00264 0.00993 0.00000 0.00994 1.92743 A26 1.94055 0.00482 0.00865 0.00000 0.00866 1.94921 A27 1.86695 -0.00088 -0.00940 0.00000 -0.00939 1.85756 A28 1.94720 0.00108 0.00718 0.00000 0.00718 1.95438 A29 2.12761 -0.04524 0.01114 0.00000 0.01114 2.13874 D1 0.00155 0.00098 0.00224 0.00000 0.00224 0.00379 D2 -3.13973 0.00217 0.00459 0.00000 0.00457 -3.13515 D3 3.14041 -0.00025 0.00135 0.00000 0.00135 -3.14143 D4 -0.00087 0.00095 0.00369 0.00000 0.00368 0.00282 D5 0.00403 -0.00086 -0.00130 0.00000 -0.00129 0.00274 D6 3.13998 -0.00092 -0.00188 0.00000 -0.00189 3.13810 D7 -3.13483 0.00036 -0.00040 0.00000 -0.00040 -3.13523 D8 0.00112 0.00030 -0.00099 0.00000 -0.00099 0.00013 D9 -0.00561 0.00079 -0.00067 0.00000 -0.00067 -0.00628 D10 3.11422 0.00456 0.01411 0.00000 0.01408 3.12830 D11 3.13567 -0.00041 -0.00301 0.00000 -0.00300 3.13267 D12 -0.02769 0.00336 0.01177 0.00000 0.01174 -0.01595 D13 0.00406 -0.00259 -0.00181 0.00000 -0.00180 0.00226 D14 -3.12354 -0.00023 -0.01768 0.00000 -0.01770 -3.14124 D15 -3.11498 -0.00719 -0.01716 0.00000 -0.01717 -3.13215 D16 0.04061 -0.00482 -0.03303 0.00000 -0.03307 0.00754 D17 -1.61025 -0.00337 -0.07513 0.00000 -0.07512 -1.68537 D18 0.45304 0.00020 -0.07498 0.00000 -0.07499 0.37805 D19 1.50899 0.00086 -0.05993 0.00000 -0.05993 1.44906 D20 -2.71090 0.00443 -0.05979 0.00000 -0.05979 -2.77070 D21 0.00148 0.00274 0.00276 0.00000 0.00276 0.00425 D22 -3.13740 0.00163 0.00379 0.00000 0.00380 -3.13359 D23 3.13028 -0.00019 0.01738 0.00000 0.01733 -3.13557 D24 -0.00860 -0.00130 0.01841 0.00000 0.01838 0.00977 D25 -2.00801 0.00121 0.14604 0.00000 0.14604 -1.86198 D26 2.14698 -0.01590 0.14334 0.00000 0.14334 2.29032 D27 0.03454 -0.01149 0.15615 0.00000 0.15615 0.19069 D28 1.14715 0.00369 0.13061 0.00000 0.13060 1.27776 D29 -0.98104 -0.01343 0.12791 0.00000 0.12791 -0.85313 D30 -3.09348 -0.00902 0.14072 0.00000 0.14072 -2.95276 D31 -0.00556 -0.00099 -0.00121 0.00000 -0.00121 -0.00678 D32 -3.14151 -0.00093 -0.00062 0.00000 -0.00062 3.14105 D33 3.13332 0.00012 -0.00223 0.00000 -0.00225 3.13107 D34 -0.00263 0.00018 -0.00165 0.00000 -0.00166 -0.00428 D35 0.54937 -0.01777 -0.17887 0.00000 -0.17888 0.37049 D36 2.68118 -0.01953 -0.17716 0.00000 -0.17717 2.50401 D37 -1.59700 -0.00665 -0.17925 0.00000 -0.17924 -1.77624 D38 1.00314 0.00034 0.08284 0.00000 0.08284 1.08598 Item Value Threshold Converged? Maximum Force 0.072929 0.000450 NO RMS Force 0.014659 0.000300 NO Maximum Displacement 0.280074 0.001800 NO RMS Displacement 0.077847 0.001200 NO Predicted change in Energy=-7.497617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.850495 -1.050715 0.108764 2 6 0 -1.604434 -1.396726 0.628112 3 6 0 -0.532504 -0.486106 0.586716 4 6 0 -0.722677 0.780131 0.008602 5 6 0 -1.983060 1.116993 -0.516782 6 6 0 -3.041893 0.212031 -0.464861 7 1 0 -3.673644 -1.762531 0.145792 8 1 0 -1.457599 -2.381828 1.068028 9 1 0 -2.134913 2.094863 -0.973275 10 1 0 -4.013030 0.483684 -0.874127 11 6 0 0.352884 1.826299 -0.087747 12 6 0 0.776920 -0.883540 1.165478 13 1 0 0.180794 2.654070 0.632678 14 1 0 0.406875 2.236921 -1.120137 15 1 0 0.874752 -0.500041 2.201337 16 1 0 0.879074 -1.981538 1.227899 17 16 0 2.154169 -0.199249 0.167354 18 8 0 1.682234 1.404770 0.223828 19 8 0 2.036706 -0.756679 -1.177900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393597 0.000000 3 C 2.433168 1.407117 0.000000 4 C 2.808850 2.428990 1.404898 0.000000 5 C 2.417170 2.787996 2.427292 1.406439 0.000000 6 C 1.400074 2.418466 2.808958 2.434270 1.393836 7 H 1.088865 2.155939 3.419128 3.897711 3.404223 8 H 2.152257 1.088812 2.163614 3.414744 3.876787 9 H 3.402576 3.877762 3.415068 2.164952 1.089805 10 H 2.161467 3.404995 3.897258 3.419578 2.156282 11 C 4.310158 3.838155 2.566326 1.503523 2.478673 12 C 3.781896 2.494589 1.485770 2.520903 3.801266 13 H 4.815458 4.426738 3.220499 2.171953 2.892426 14 H 4.788445 4.506121 3.348232 2.161522 2.707410 15 H 4.308082 3.070089 2.141860 2.999785 4.262636 16 H 4.003571 2.620986 2.154063 3.417471 4.564715 17 S 5.076917 3.971567 2.734293 3.043128 4.395134 18 O 5.156383 4.337512 2.934649 2.494012 3.750427 19 O 5.062282 4.114516 3.128565 3.373984 4.483999 6 7 8 9 10 6 C 0.000000 7 H 2.161227 0.000000 8 H 3.404092 2.478891 0.000000 9 H 2.150850 4.301103 4.966531 0.000000 10 H 1.088301 2.490160 4.302714 2.476500 0.000000 11 C 3.777908 5.398811 4.724616 2.654322 4.634891 12 C 4.294371 4.649721 2.692107 4.682299 5.382649 13 H 4.189733 5.882186 5.313580 2.873030 4.956733 14 H 4.052600 5.852249 5.440328 2.549988 4.761294 15 H 4.791218 5.148500 3.203962 5.086234 5.858038 16 H 4.801163 4.684673 2.376096 5.526874 5.867582 17 S 5.250515 6.033880 4.315058 4.996019 6.291694 18 O 4.920803 6.222806 4.990947 4.059544 5.872814 19 O 5.219099 5.947436 4.460434 5.057229 6.183048 11 12 13 14 15 11 C 0.000000 12 C 3.015560 0.000000 13 H 1.110781 3.626834 0.000000 14 H 1.112365 3.885646 1.815899 0.000000 15 H 3.305164 1.108895 3.590361 4.329210 0.000000 16 H 4.062932 1.104505 4.725542 4.850942 1.772692 17 S 2.722599 1.833390 3.500309 3.262758 2.421667 18 O 1.428964 2.634893 1.995553 2.031073 2.861970 19 O 3.270392 2.663564 4.284369 3.409006 3.582631 16 17 18 19 16 H 0.000000 17 S 2.434579 0.000000 18 O 3.622196 1.672958 0.000000 19 O 2.937390 1.460902 2.600453 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889235 -0.891695 0.151875 2 6 0 1.660702 -1.436661 -0.216680 3 6 0 0.531215 -0.613472 -0.379766 4 6 0 0.645910 0.769477 -0.160601 5 6 0 1.889441 1.308089 0.215697 6 6 0 3.005311 0.486783 0.367586 7 1 0 3.757332 -1.537287 0.275346 8 1 0 1.572745 -2.509899 -0.377730 9 1 0 1.983157 2.379039 0.394464 10 1 0 3.962728 0.914608 0.658648 11 6 0 -0.495343 1.737438 -0.306111 12 6 0 -0.758073 -1.227424 -0.790023 13 1 0 -0.390700 2.354597 -1.223715 14 1 0 -0.559697 2.401877 0.583685 15 1 0 -0.898233 -1.137398 -1.886334 16 1 0 -0.787736 -2.307068 -0.558892 17 16 0 -2.161380 -0.388044 0.039126 18 8 0 -1.798526 1.169586 -0.451701 19 8 0 -1.984961 -0.562706 1.478781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0447937 0.7620103 0.6367121 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 343.6438387741 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003230 0.001289 0.000076 Ang= 0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012507 -0.005248 0.000472 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775426151623E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9977 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 0.000045544 -0.000114072 0.000038207 2 6 -0.000389156 -0.000309245 -0.000062933 3 6 -0.000588415 0.000511861 0.000126878 4 6 -0.000773664 0.001057853 0.000558376 5 6 -0.000033619 -0.000161907 -0.000181998 6 6 0.000081416 0.000095713 -0.000101713 7 1 -0.000005330 0.000000080 -0.000002558 8 1 -0.000065411 -0.000012029 -0.000037235 9 1 0.000009455 0.000016972 0.000040536 10 1 -0.000025967 0.000019972 0.000037802 11 6 0.000219118 -0.001338374 -0.002070067 12 6 0.001357048 0.001329307 -0.000424633 13 1 -0.000288632 -0.000110539 0.000167634 14 1 0.000097854 0.000406249 0.000242910 15 1 0.000416691 -0.000172656 -0.000768784 16 1 0.000799092 -0.000428272 0.000214278 17 16 -0.001022861 -0.001472832 0.000207212 18 8 0.000295320 0.000567218 0.001715121 19 8 -0.000128481 0.000114704 0.000300968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070067 RMS 0.000616733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006044311 RMS 0.001459631 Search for a local minimum. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 19 ITU= 0 -1 1 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.01347 0.01672 0.01818 0.02079 Eigenvalues --- 0.02087 0.02108 0.02119 0.02122 0.02139 Eigenvalues --- 0.03599 0.05442 0.07278 0.07343 0.12375 Eigenvalues --- 0.12444 0.13092 0.15954 0.16000 0.16001 Eigenvalues --- 0.16008 0.16034 0.18797 0.22000 0.22570 Eigenvalues --- 0.24448 0.24617 0.24839 0.25691 0.32376 Eigenvalues --- 0.32516 0.32603 0.33853 0.34868 0.34918 Eigenvalues --- 0.34996 0.35000 0.35520 0.36940 0.39607 Eigenvalues --- 0.40494 0.41375 0.44018 0.44242 0.45786 Eigenvalues --- 0.46325 0.53636 0.89923 0.97526 1.20314 Eigenvalues --- 13.09524 RFO step: Lambda=-6.80384779D-05 EMin= 1.05787736D-03 Quartic linear search produced a step of 0.06846. Iteration 1 RMS(Cart)= 0.01141008 RMS(Int)= 0.00010491 Iteration 2 RMS(Cart)= 0.00027279 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63352 0.00040 -0.00002 -0.00015 -0.00017 2.63334 R2 2.64576 0.00081 0.00001 0.00053 0.00054 2.64630 R3 2.05766 0.00000 0.00000 0.00002 0.00001 2.05767 R4 2.65907 0.00027 0.00003 0.00055 0.00058 2.65964 R5 2.05756 -0.00001 0.00001 -0.00002 -0.00001 2.05754 R6 2.65487 -0.00170 -0.00007 -0.00058 -0.00065 2.65422 R7 2.80770 0.00169 0.00003 0.00172 0.00175 2.80945 R8 2.65778 -0.00043 0.00005 0.00035 0.00041 2.65819 R9 2.84125 -0.00190 0.00002 -0.00056 -0.00054 2.84071 R10 2.63397 0.00021 -0.00003 -0.00027 -0.00030 2.63367 R11 2.05943 0.00000 0.00000 0.00002 0.00002 2.05945 R12 2.05659 0.00001 0.00000 0.00006 0.00006 2.05665 R13 2.09907 0.00007 -0.00001 0.00027 0.00026 2.09933 R14 2.10206 -0.00007 0.00003 -0.00017 -0.00014 2.10193 R15 2.70035 -0.00008 -0.00008 0.00016 0.00008 2.70043 R16 2.09551 -0.00074 0.00003 -0.00073 -0.00069 2.09481 R17 2.08721 0.00051 -0.00003 0.00034 0.00030 2.08751 R18 3.16143 0.00096 0.00003 0.00099 0.00102 3.16245 R19 2.76071 -0.00031 0.00004 0.00029 0.00033 2.76103 A1 2.09307 0.00023 -0.00003 0.00005 0.00003 2.09309 A2 2.09550 -0.00011 0.00002 0.00010 0.00012 2.09562 A3 2.09461 -0.00012 0.00001 -0.00015 -0.00015 2.09447 A4 2.10540 -0.00080 0.00004 -0.00023 -0.00019 2.10521 A5 2.08954 0.00033 -0.00001 0.00017 0.00016 2.08970 A6 2.08824 0.00048 -0.00003 0.00007 0.00003 2.08828 A7 2.08549 0.00015 -0.00001 0.00013 0.00013 2.08561 A8 2.07923 0.00337 -0.00020 0.00020 0.00000 2.07922 A9 2.11845 -0.00352 0.00021 -0.00033 -0.00012 2.11833 A10 2.08392 0.00140 -0.00003 0.00016 0.00013 2.08404 A11 2.16117 -0.00604 0.00029 -0.00042 -0.00014 2.16103 A12 2.03810 0.00464 -0.00026 0.00028 0.00001 2.03810 A13 2.10754 -0.00107 0.00004 -0.00014 -0.00010 2.10744 A14 2.09008 0.00051 -0.00002 -0.00017 -0.00019 2.08989 A15 2.08556 0.00056 -0.00002 0.00031 0.00030 2.08585 A16 2.09092 0.00009 -0.00002 0.00004 0.00002 2.09094 A17 2.09577 -0.00005 0.00000 -0.00014 -0.00013 2.09564 A18 2.09647 -0.00004 0.00002 0.00010 0.00012 2.09659 A19 1.94565 0.00107 0.00008 -0.00342 -0.00335 1.94230 A20 1.92949 0.00163 -0.00019 0.00214 0.00194 1.93143 A21 2.03338 -0.00597 0.00005 0.00068 0.00071 2.03410 A22 1.91174 -0.00046 0.00002 -0.00077 -0.00074 1.91100 A23 1.79522 0.00115 -0.00022 -0.00278 -0.00300 1.79221 A24 1.84015 0.00271 0.00028 0.00411 0.00438 1.84453 A25 1.92743 0.00061 -0.00019 -0.00168 -0.00187 1.92557 A26 1.94921 0.00139 -0.00017 0.00138 0.00122 1.95042 A27 1.85756 -0.00042 0.00018 0.00281 0.00299 1.86055 A28 1.95438 -0.00012 -0.00014 -0.00208 -0.00222 1.95216 A29 2.13874 -0.00423 -0.00021 -0.00268 -0.00290 2.13585 D1 0.00379 0.00012 -0.00004 0.00001 -0.00003 0.00376 D2 -3.13515 0.00032 -0.00009 -0.00016 -0.00025 -3.13540 D3 -3.14143 -0.00004 -0.00003 -0.00014 -0.00017 3.14159 D4 0.00282 0.00015 -0.00007 -0.00031 -0.00038 0.00243 D5 0.00274 -0.00012 0.00003 -0.00049 -0.00047 0.00227 D6 3.13810 -0.00009 0.00004 0.00058 0.00062 3.13871 D7 -3.13523 0.00004 0.00001 -0.00034 -0.00033 -3.13556 D8 0.00013 0.00007 0.00002 0.00073 0.00075 0.00088 D9 -0.00628 0.00012 0.00001 0.00107 0.00109 -0.00519 D10 3.12830 0.00071 -0.00027 0.00147 0.00120 3.12949 D11 3.13267 -0.00008 0.00006 0.00124 0.00130 3.13397 D12 -0.01595 0.00051 -0.00023 0.00164 0.00141 -0.01453 D13 0.00226 -0.00035 0.00003 -0.00166 -0.00163 0.00063 D14 -3.14124 -0.00006 0.00034 0.00347 0.00381 -3.13743 D15 -3.13215 -0.00098 0.00033 -0.00207 -0.00174 -3.13389 D16 0.00754 -0.00070 0.00063 0.00306 0.00370 0.01123 D17 -1.68537 -0.00077 0.00144 0.00567 0.00711 -1.67826 D18 0.37805 -0.00001 0.00144 0.00897 0.01041 0.38846 D19 1.44906 -0.00015 0.00115 0.00608 0.00723 1.45629 D20 -2.77070 0.00060 0.00115 0.00937 0.01052 -2.76018 D21 0.00425 0.00035 -0.00005 0.00120 0.00114 0.00539 D22 -3.13359 0.00015 -0.00007 -0.00042 -0.00049 -3.13409 D23 -3.13557 0.00010 -0.00034 -0.00358 -0.00391 -3.13949 D24 0.00977 -0.00010 -0.00036 -0.00520 -0.00555 0.00422 D25 -1.86198 0.00004 -0.00280 -0.02059 -0.02340 -1.88537 D26 2.29032 -0.00125 -0.00275 -0.01875 -0.02150 2.26882 D27 0.19069 -0.00183 -0.00300 -0.02642 -0.02942 0.16127 D28 1.27776 0.00031 -0.00251 -0.01558 -0.01809 1.25967 D29 -0.85313 -0.00098 -0.00245 -0.01374 -0.01619 -0.86932 D30 -2.95276 -0.00156 -0.00270 -0.02141 -0.02412 -2.97687 D31 -0.00678 -0.00011 0.00002 -0.00011 -0.00009 -0.00687 D32 3.14105 -0.00015 0.00001 -0.00119 -0.00118 3.13988 D33 3.13107 0.00008 0.00004 0.00150 0.00154 3.13262 D34 -0.00428 0.00005 0.00003 0.00043 0.00046 -0.00382 D35 0.37049 -0.00035 0.00343 0.03644 0.03987 0.41036 D36 2.50401 -0.00165 0.00340 0.03047 0.03388 2.53789 D37 -1.77624 -0.00066 0.00344 0.03005 0.03348 -1.74275 D38 1.08598 -0.00038 -0.00159 -0.01954 -0.02113 1.06485 Item Value Threshold Converged? Maximum Force 0.006044 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.042543 0.001800 NO RMS Displacement 0.011533 0.001200 NO Predicted change in Energy=-3.597530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854036 -1.049280 0.112184 2 6 0 -1.607728 -1.396888 0.629623 3 6 0 -0.534477 -0.487455 0.586050 4 6 0 -0.724154 0.779003 0.009094 5 6 0 -1.984868 1.117375 -0.515099 6 6 0 -3.044609 0.213804 -0.461675 7 1 0 -3.678194 -1.759864 0.150585 8 1 0 -1.461501 -2.381924 1.069868 9 1 0 -2.136180 2.095931 -0.970327 10 1 0 -4.016255 0.486783 -0.868931 11 6 0 0.353880 1.821623 -0.093417 12 6 0 0.776654 -0.887150 1.161765 13 1 0 0.172461 2.660060 0.612452 14 1 0 0.419693 2.217462 -1.130805 15 1 0 0.872582 -0.509807 2.199668 16 1 0 0.883024 -1.985434 1.214136 17 16 0 2.161425 -0.194336 0.175590 18 8 0 1.678331 1.406354 0.246341 19 8 0 2.054112 -0.735449 -1.177341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393505 0.000000 3 C 2.433218 1.407421 0.000000 4 C 2.808851 2.429045 1.404554 0.000000 5 C 2.417298 2.788214 2.427270 1.406654 0.000000 6 C 1.400362 2.418653 2.808959 2.434252 1.393680 7 H 1.088872 2.155936 3.419300 3.897720 3.404261 8 H 2.152267 1.088804 2.163901 3.414730 3.877000 9 H 3.402866 3.878000 3.414915 2.165036 1.089816 10 H 2.161673 3.405126 3.897292 3.419686 2.156241 11 C 4.309882 3.837904 2.565676 1.503237 2.478614 12 C 3.782832 2.495654 1.486698 2.521337 3.802105 13 H 4.813435 4.430372 3.226036 2.169409 2.881895 14 H 4.788937 4.502562 3.342844 2.162618 2.714995 15 H 4.305380 3.066577 2.141046 3.001535 4.264118 16 H 4.007031 2.625241 2.155863 3.417200 4.565357 17 S 5.088202 3.982310 2.742679 3.049865 4.403338 18 O 5.156596 4.336272 2.932308 2.494351 3.752643 19 O 5.084415 4.136628 3.141949 3.379342 4.492759 6 7 8 9 10 6 C 0.000000 7 H 2.161403 0.000000 8 H 3.404359 2.479066 0.000000 9 H 2.150900 4.301327 4.966767 0.000000 10 H 1.088335 2.490205 4.302928 2.476756 0.000000 11 C 3.777621 5.398538 4.724262 2.654169 4.634793 12 C 4.295312 4.650784 2.692978 4.682861 5.383623 13 H 4.181800 5.880187 5.319837 2.855390 4.946006 14 H 4.057556 5.852671 5.434722 2.563788 4.768801 15 H 4.790693 5.144993 3.198314 5.088358 5.857492 16 H 4.803258 4.689001 2.382187 5.526754 5.869750 17 S 5.260748 6.045880 4.325606 5.002785 6.302276 18 O 4.922359 6.223060 4.988766 4.062793 5.875181 19 O 5.235476 5.972617 4.485572 5.061434 6.199865 11 12 13 14 15 11 C 0.000000 12 C 3.015240 0.000000 13 H 1.110919 3.639986 0.000000 14 H 1.112292 3.875811 1.815479 0.000000 15 H 3.311020 1.108527 3.613514 4.328412 0.000000 16 H 4.059972 1.104665 4.737883 4.835055 1.774502 17 S 2.720970 1.835790 3.506338 3.249164 2.420234 18 O 1.429004 2.628913 1.993354 2.034354 2.852436 19 O 3.256424 2.669519 4.274746 3.375378 3.584846 16 17 18 19 16 H 0.000000 17 S 2.433294 0.000000 18 O 3.615711 1.673498 0.000000 19 O 2.941610 1.461075 2.599116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895003 -0.889870 0.152535 2 6 0 1.666508 -1.437716 -0.211498 3 6 0 0.535180 -0.616372 -0.373758 4 6 0 0.648561 0.767133 -0.159681 5 6 0 1.892165 1.308768 0.212815 6 6 0 3.009453 0.489619 0.364490 7 1 0 3.764501 -1.533662 0.275612 8 1 0 1.579762 -2.511445 -0.369853 9 1 0 1.984671 2.380566 0.387151 10 1 0 3.967144 0.919658 0.651484 11 6 0 -0.495542 1.732011 -0.300259 12 6 0 -0.755442 -1.233785 -0.777942 13 1 0 -0.383017 2.361377 -1.208761 14 1 0 -0.570522 2.385285 0.596850 15 1 0 -0.894027 -1.153265 -1.874821 16 1 0 -0.788273 -2.310649 -0.533874 17 16 0 -2.167096 -0.388460 0.036174 18 8 0 -1.794442 1.161701 -0.472476 19 8 0 -2.000810 -0.541856 1.479628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0512927 0.7590129 0.6349839 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 343.5538236681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002472 0.000676 0.000092 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775928639031E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9977 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 0.000057756 0.000004609 -0.000025940 2 6 -0.000209861 -0.000163344 -0.000013871 3 6 0.000202138 0.000085707 0.000204603 4 6 -0.000719640 0.000684274 -0.000004355 5 6 -0.000002237 -0.000077911 0.000014812 6 6 0.000055107 -0.000017588 0.000031900 7 1 0.000007415 0.000013269 -0.000003077 8 1 -0.000047538 0.000004492 -0.000055140 9 1 0.000021130 -0.000022157 -0.000006522 10 1 0.000006454 -0.000005577 0.000012667 11 6 0.000333723 -0.000904678 -0.001545203 12 6 0.001731469 0.001099792 -0.001247271 13 1 -0.000176253 0.000138776 0.000161179 14 1 0.000156484 0.000137335 0.000255505 15 1 0.000398501 -0.000248784 -0.000563901 16 1 0.000455185 -0.000278804 0.000334523 17 16 -0.002373085 -0.001482569 0.000494211 18 8 0.000310610 0.001002809 0.001363666 19 8 -0.000207360 0.000030349 0.000592216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373085 RMS 0.000632453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009318240 RMS 0.001973313 Search for a local minimum. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 19 20 DE= -5.02D-05 DEPred=-3.60D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 4.9647D-01 2.6571D-01 Trust test= 1.40D+00 RLast= 8.86D-02 DXMaxT set to 2.95D-01 ITU= 1 0 -1 1 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.01338 0.01634 0.01780 0.02079 Eigenvalues --- 0.02086 0.02109 0.02119 0.02123 0.02138 Eigenvalues --- 0.03459 0.04936 0.07220 0.07328 0.11921 Eigenvalues --- 0.12389 0.13221 0.15824 0.15998 0.16000 Eigenvalues --- 0.16002 0.16027 0.18520 0.22000 0.22526 Eigenvalues --- 0.23387 0.24465 0.24857 0.25462 0.32432 Eigenvalues --- 0.32505 0.32572 0.33814 0.34867 0.34902 Eigenvalues --- 0.34944 0.35000 0.35150 0.36987 0.39705 Eigenvalues --- 0.40336 0.41215 0.43151 0.44154 0.45788 Eigenvalues --- 0.46249 0.51019 0.89908 0.99678 1.22582 Eigenvalues --- 10.47416 RFO step: Lambda=-5.32303971D-05 EMin= 1.47118694D-03 Quartic linear search produced a step of 0.58821. Iteration 1 RMS(Cart)= 0.00786876 RMS(Int)= 0.00007203 Iteration 2 RMS(Cart)= 0.00018941 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 0.00044 -0.00010 -0.00020 -0.00030 2.63304 R2 2.64630 0.00073 0.00032 -0.00002 0.00030 2.64660 R3 2.05767 -0.00001 0.00001 -0.00001 -0.00001 2.05766 R4 2.65964 0.00000 0.00034 -0.00015 0.00019 2.65983 R5 2.05754 -0.00003 -0.00001 -0.00013 -0.00014 2.05740 R6 2.65422 -0.00140 -0.00038 0.00030 -0.00009 2.65414 R7 2.80945 0.00155 0.00103 0.00124 0.00227 2.81172 R8 2.65819 -0.00060 0.00024 -0.00030 -0.00007 2.65813 R9 2.84071 -0.00224 -0.00032 0.00002 -0.00030 2.84041 R10 2.63367 0.00021 -0.00017 -0.00018 -0.00035 2.63332 R11 2.05945 -0.00002 0.00001 -0.00006 -0.00005 2.05941 R12 2.05665 -0.00001 0.00004 0.00000 0.00004 2.05670 R13 2.09933 0.00024 0.00015 0.00085 0.00100 2.10033 R14 2.10193 -0.00018 -0.00008 -0.00074 -0.00082 2.10111 R15 2.70043 -0.00139 0.00005 0.00010 0.00015 2.70057 R16 2.09481 -0.00058 -0.00041 -0.00067 -0.00107 2.09374 R17 2.08751 0.00034 0.00018 0.00041 0.00058 2.08810 R18 3.16245 0.00060 0.00060 0.00132 0.00192 3.16438 R19 2.76103 -0.00054 0.00019 0.00004 0.00023 2.76127 A1 2.09309 0.00034 0.00001 0.00017 0.00018 2.09327 A2 2.09562 -0.00016 0.00007 0.00002 0.00010 2.09571 A3 2.09447 -0.00018 -0.00009 -0.00019 -0.00028 2.09419 A4 2.10521 -0.00076 -0.00011 -0.00020 -0.00031 2.10490 A5 2.08970 0.00032 0.00010 0.00010 0.00020 2.08990 A6 2.08828 0.00044 0.00002 0.00009 0.00011 2.08839 A7 2.08561 -0.00010 0.00007 -0.00002 0.00005 2.08567 A8 2.07922 0.00315 0.00000 0.00018 0.00018 2.07940 A9 2.11833 -0.00305 -0.00007 -0.00014 -0.00022 2.11811 A10 2.08404 0.00170 0.00007 0.00016 0.00023 2.08427 A11 2.16103 -0.00706 -0.00008 -0.00170 -0.00179 2.15925 A12 2.03810 0.00535 0.00000 0.00154 0.00154 2.03964 A13 2.10744 -0.00127 -0.00006 -0.00020 -0.00026 2.10718 A14 2.08989 0.00062 -0.00011 -0.00015 -0.00026 2.08963 A15 2.08585 0.00065 0.00017 0.00035 0.00052 2.08638 A16 2.09094 0.00009 0.00001 0.00010 0.00011 2.09105 A17 2.09564 -0.00005 -0.00008 -0.00018 -0.00026 2.09538 A18 2.09659 -0.00004 0.00007 0.00008 0.00015 2.09675 A19 1.94230 0.00265 -0.00197 -0.00176 -0.00374 1.93857 A20 1.93143 0.00171 0.00114 0.00234 0.00347 1.93490 A21 2.03410 -0.00932 0.00042 -0.00039 0.00001 2.03411 A22 1.91100 -0.00064 -0.00043 -0.00076 -0.00119 1.90981 A23 1.79221 0.00167 -0.00177 -0.00049 -0.00227 1.78994 A24 1.84453 0.00416 0.00258 0.00091 0.00348 1.84801 A25 1.92557 0.00066 -0.00110 -0.00096 -0.00206 1.92351 A26 1.95042 0.00085 0.00072 0.00093 0.00165 1.95207 A27 1.86055 -0.00046 0.00176 0.00027 0.00202 1.86257 A28 1.95216 0.00026 -0.00131 -0.00078 -0.00209 1.95007 A29 2.13585 -0.00775 -0.00170 -0.00333 -0.00504 2.13081 D1 0.00376 0.00017 -0.00002 -0.00015 -0.00017 0.00359 D2 -3.13540 0.00045 -0.00015 0.00017 0.00002 -3.13538 D3 3.14159 -0.00007 -0.00010 -0.00042 -0.00052 3.14107 D4 0.00243 0.00021 -0.00023 -0.00011 -0.00033 0.00210 D5 0.00227 -0.00018 -0.00028 0.00041 0.00013 0.00240 D6 3.13871 -0.00017 0.00036 -0.00033 0.00003 3.13875 D7 -3.13556 0.00006 -0.00020 0.00068 0.00048 -3.13508 D8 0.00088 0.00007 0.00044 -0.00006 0.00038 0.00126 D9 -0.00519 0.00019 0.00064 -0.00032 0.00031 -0.00488 D10 3.12949 0.00097 0.00070 0.00228 0.00298 3.13247 D11 3.13397 -0.00009 0.00077 -0.00064 0.00012 3.13409 D12 -0.01453 0.00069 0.00083 0.00196 0.00279 -0.01174 D13 0.00063 -0.00053 -0.00096 0.00054 -0.00042 0.00022 D14 -3.13743 -0.00014 0.00224 0.00127 0.00351 -3.13391 D15 -3.13389 -0.00135 -0.00102 -0.00212 -0.00314 -3.13704 D16 0.01123 -0.00096 0.00217 -0.00139 0.00078 0.01202 D17 -1.67826 -0.00073 0.00418 -0.00149 0.00270 -1.67556 D18 0.38846 -0.00034 0.00612 -0.00119 0.00493 0.39339 D19 1.45629 0.00007 0.00425 0.00116 0.00541 1.46170 D20 -2.76018 0.00047 0.00619 0.00146 0.00765 -2.75253 D21 0.00539 0.00052 0.00067 -0.00029 0.00038 0.00577 D22 -3.13409 0.00028 -0.00029 -0.00019 -0.00048 -3.13457 D23 -3.13949 0.00014 -0.00230 -0.00098 -0.00329 3.14041 D24 0.00422 -0.00010 -0.00327 -0.00088 -0.00415 0.00006 D25 -1.88537 -0.00012 -0.01376 -0.00258 -0.01635 -1.90172 D26 2.26882 -0.00230 -0.01265 -0.00203 -0.01467 2.25415 D27 0.16127 -0.00238 -0.01731 -0.00485 -0.02216 0.13911 D28 1.25967 0.00026 -0.01064 -0.00187 -0.01251 1.24715 D29 -0.86932 -0.00192 -0.00953 -0.00131 -0.01083 -0.88015 D30 -2.97687 -0.00200 -0.01419 -0.00413 -0.01832 -2.99519 D31 -0.00687 -0.00017 -0.00005 -0.00018 -0.00024 -0.00711 D32 3.13988 -0.00017 -0.00069 0.00055 -0.00014 3.13974 D33 3.13262 0.00008 0.00091 -0.00028 0.00063 3.13324 D34 -0.00382 0.00007 0.00027 0.00045 0.00072 -0.00310 D35 0.41036 -0.00195 0.02345 0.00965 0.03310 0.44347 D36 2.53789 -0.00277 0.01993 0.00684 0.02677 2.56466 D37 -1.74275 -0.00122 0.01969 0.00615 0.02583 -1.71692 D38 1.06485 -0.00077 -0.01243 -0.00765 -0.02008 1.04477 Item Value Threshold Converged? Maximum Force 0.009318 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.036735 0.001800 NO RMS Displacement 0.007914 0.001200 NO Predicted change in Energy=-3.749644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855711 -1.048491 0.114314 2 6 0 -1.609555 -1.396490 0.631430 3 6 0 -0.535982 -0.487336 0.586774 4 6 0 -0.725586 0.778933 0.009491 5 6 0 -1.986244 1.117650 -0.514522 6 6 0 -3.046089 0.214551 -0.460090 7 1 0 -3.680189 -1.758690 0.152915 8 1 0 -1.463483 -2.381319 1.072008 9 1 0 -2.137119 2.096365 -0.969496 10 1 0 -4.017929 0.487451 -0.866996 11 6 0 0.355531 1.817749 -0.096817 12 6 0 0.777533 -0.888576 1.159077 13 1 0 0.166743 2.663629 0.599001 14 1 0 0.432368 2.204283 -1.136490 15 1 0 0.872841 -0.514536 2.197626 16 1 0 0.887484 -1.987085 1.205530 17 16 0 2.162514 -0.193931 0.179890 18 8 0 1.675021 1.405749 0.265780 19 8 0 2.058011 -0.719097 -1.179663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393347 0.000000 3 C 2.432952 1.407521 0.000000 4 C 2.808541 2.429131 1.404508 0.000000 5 C 2.417349 2.788548 2.427364 1.406619 0.000000 6 C 1.400521 2.418780 2.808773 2.433879 1.393493 7 H 1.088869 2.155850 3.419154 3.897407 3.404152 8 H 2.152187 1.088731 2.163997 3.414766 3.877260 9 H 3.403107 3.878314 3.414839 2.164825 1.089792 10 H 2.161674 3.405110 3.897129 3.419461 2.156185 11 C 4.309522 3.837087 2.564275 1.503081 2.479622 12 C 3.783856 2.496914 1.487900 2.522202 3.803202 13 H 4.811443 4.431801 3.228398 2.166991 2.874950 14 H 4.791295 4.501173 3.339484 2.164660 2.723472 15 H 4.304346 3.064817 2.140179 3.002660 4.265460 16 H 4.010389 2.629372 2.158323 3.418093 4.566866 17 S 5.090890 3.984789 2.744726 3.052314 4.406206 18 O 5.154975 4.332977 2.928369 2.494293 3.754562 19 O 5.091909 4.146077 3.146873 3.377365 4.491330 6 7 8 9 10 6 C 0.000000 7 H 2.161374 0.000000 8 H 3.404483 2.479150 0.000000 9 H 2.151033 4.301432 4.967009 0.000000 10 H 1.088357 2.489866 4.302879 2.477207 0.000000 11 C 3.777992 5.398176 4.723043 2.655654 4.635732 12 C 4.296356 4.651961 2.694070 4.683577 5.384689 13 H 4.176355 5.878331 5.322863 2.844249 4.939269 14 H 4.064014 5.854984 5.431340 2.577168 4.777581 15 H 4.790932 5.143816 3.195356 5.089924 5.857944 16 H 4.805672 4.692951 2.387528 5.527524 5.872117 17 S 5.263647 6.048667 4.327632 5.005336 6.305405 18 O 4.922877 6.221309 4.984184 4.066359 5.876745 19 O 5.238446 5.981927 4.498213 5.056690 6.202464 11 12 13 14 15 11 C 0.000000 12 C 3.013230 0.000000 13 H 1.111449 3.647590 0.000000 14 H 1.111860 3.867111 1.814797 0.000000 15 H 3.312346 1.107959 3.626970 4.324618 0.000000 16 H 4.056580 1.104974 4.745154 4.822836 1.775632 17 S 2.718201 1.832897 3.510614 3.236926 2.416051 18 O 1.429082 2.620571 1.992035 2.036714 2.839545 19 O 3.241386 2.671713 4.264197 3.345255 3.585045 16 17 18 19 16 H 0.000000 17 S 2.427559 0.000000 18 O 3.607585 1.674516 0.000000 19 O 2.943989 1.461199 2.598261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896988 -0.888726 0.152357 2 6 0 1.668639 -1.438012 -0.209391 3 6 0 0.536607 -0.617406 -0.371330 4 6 0 0.649552 0.766452 -0.159607 5 6 0 1.893118 1.309548 0.210754 6 6 0 3.010873 0.491302 0.362142 7 1 0 3.767101 -1.531616 0.275772 8 1 0 1.582330 -2.511955 -0.366018 9 1 0 1.984884 2.381769 0.382708 10 1 0 3.968786 0.922094 0.647347 11 6 0 -0.497762 1.727800 -0.296477 12 6 0 -0.756266 -1.236792 -0.769683 13 1 0 -0.379069 2.365773 -1.198819 14 1 0 -0.582711 2.373754 0.604499 15 1 0 -0.894787 -1.161734 -1.866383 16 1 0 -0.791978 -2.312047 -0.517652 17 16 0 -2.168148 -0.390576 0.036554 18 8 0 -1.792231 1.153985 -0.489773 19 8 0 -2.004607 -0.524213 1.482410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0555253 0.7580479 0.6348425 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 343.5750003265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001929 0.000154 -0.000024 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776443434237E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9977 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 -0.000081267 0.000097701 -0.000093983 2 6 0.000037424 -0.000059852 0.000100496 3 6 0.000757342 -0.000370689 0.000149538 4 6 -0.000398244 0.000223899 -0.000313579 5 6 0.000122605 0.000104522 0.000147926 6 6 -0.000055906 -0.000167185 0.000068106 7 1 0.000004849 0.000009990 0.000009835 8 1 -0.000033729 -0.000015256 -0.000042886 9 1 0.000014031 -0.000033947 -0.000050024 10 1 0.000015846 -0.000001489 0.000007646 11 6 0.000306807 -0.000234448 -0.000768350 12 6 0.000792764 0.000379087 -0.001500575 13 1 -0.000036672 0.000241679 0.000043978 14 1 0.000116640 -0.000123487 0.000129075 15 1 0.000387112 -0.000255041 -0.000125721 16 1 -0.000025561 -0.000252339 0.000520124 17 16 -0.001791816 -0.000816134 0.000135146 18 8 0.000195626 0.001346767 0.000927916 19 8 -0.000327852 -0.000073780 0.000655332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791816 RMS 0.000473104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006161089 RMS 0.001260857 Search for a local minimum. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 19 20 21 DE= -5.15D-05 DEPred=-3.75D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-02 DXNew= 4.9647D-01 2.0698D-01 Trust test= 1.37D+00 RLast= 6.90D-02 DXMaxT set to 2.95D-01 ITU= 1 1 0 -1 1 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.01334 0.01620 0.01765 0.02082 Eigenvalues --- 0.02086 0.02110 0.02119 0.02123 0.02139 Eigenvalues --- 0.03294 0.04865 0.07215 0.07558 0.11988 Eigenvalues --- 0.12388 0.13281 0.15738 0.15997 0.16000 Eigenvalues --- 0.16002 0.16028 0.18380 0.22000 0.22535 Eigenvalues --- 0.23052 0.24477 0.24850 0.25453 0.32362 Eigenvalues --- 0.32479 0.32542 0.34016 0.34703 0.34870 Eigenvalues --- 0.34924 0.35001 0.35048 0.37356 0.40115 Eigenvalues --- 0.40666 0.41243 0.42980 0.44149 0.45792 Eigenvalues --- 0.46422 0.51254 0.89971 1.02405 1.66953 Eigenvalues --- 5.49316 RFO step: Lambda=-9.24370686D-05 EMin= 1.02845632D-03 Quartic linear search produced a step of 1.04725. Iteration 1 RMS(Cart)= 0.03899356 RMS(Int)= 0.00114463 Iteration 2 RMS(Cart)= 0.00249729 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00032 -0.00031 -0.00028 -0.00060 2.63245 R2 2.64660 0.00023 0.00031 0.00015 0.00046 2.64706 R3 2.05766 -0.00001 -0.00001 -0.00002 -0.00002 2.05764 R4 2.65983 -0.00001 0.00020 0.00052 0.00072 2.66055 R5 2.05740 -0.00001 -0.00015 0.00007 -0.00008 2.05732 R6 2.65414 0.00003 -0.00009 -0.00052 -0.00061 2.65352 R7 2.81172 0.00063 0.00238 0.00115 0.00353 2.81525 R8 2.65813 -0.00036 -0.00007 0.00056 0.00050 2.65862 R9 2.84041 -0.00095 -0.00031 0.00071 0.00040 2.84081 R10 2.63332 0.00019 -0.00037 -0.00035 -0.00072 2.63260 R11 2.05941 -0.00001 -0.00005 0.00005 0.00000 2.05941 R12 2.05670 -0.00002 0.00004 0.00002 0.00006 2.05676 R13 2.10033 0.00022 0.00105 0.00084 0.00189 2.10222 R14 2.10111 -0.00016 -0.00086 -0.00018 -0.00104 2.10007 R15 2.70057 -0.00147 0.00015 -0.00170 -0.00155 2.69903 R16 2.09374 -0.00017 -0.00113 0.00039 -0.00073 2.09301 R17 2.08810 0.00027 0.00061 -0.00021 0.00040 2.08850 R18 3.16438 0.00019 0.00201 0.00337 0.00538 3.16976 R19 2.76127 -0.00056 0.00025 0.00091 0.00116 2.76242 A1 2.09327 0.00021 0.00019 -0.00036 -0.00017 2.09310 A2 2.09571 -0.00011 0.00010 0.00040 0.00050 2.09621 A3 2.09419 -0.00011 -0.00029 -0.00004 -0.00033 2.09386 A4 2.10490 -0.00025 -0.00032 0.00079 0.00046 2.10536 A5 2.08990 0.00008 0.00021 -0.00024 -0.00003 2.08988 A6 2.08839 0.00017 0.00011 -0.00055 -0.00044 2.08795 A7 2.08567 -0.00028 0.00006 -0.00050 -0.00044 2.08523 A8 2.07940 0.00101 0.00018 -0.00467 -0.00449 2.07491 A9 2.11811 -0.00072 -0.00023 0.00514 0.00491 2.12302 A10 2.08427 0.00083 0.00024 -0.00025 -0.00002 2.08425 A11 2.15925 -0.00327 -0.00187 0.00386 0.00198 2.16122 A12 2.03964 0.00243 0.00161 -0.00363 -0.00204 2.03761 A13 2.10718 -0.00058 -0.00027 0.00066 0.00039 2.10757 A14 2.08963 0.00030 -0.00027 -0.00066 -0.00094 2.08869 A15 2.08638 0.00029 0.00055 0.00001 0.00055 2.08693 A16 2.09105 0.00007 0.00011 -0.00033 -0.00022 2.09083 A17 2.09538 -0.00003 -0.00027 -0.00005 -0.00033 2.09505 A18 2.09675 -0.00004 0.00016 0.00038 0.00055 2.09729 A19 1.93857 0.00213 -0.00391 0.00268 -0.00125 1.93732 A20 1.93490 0.00067 0.00363 -0.00364 -0.00002 1.93488 A21 2.03411 -0.00587 0.00001 -0.00160 -0.00160 2.03251 A22 1.90981 -0.00038 -0.00124 -0.00002 -0.00125 1.90857 A23 1.78994 0.00079 -0.00237 -0.00291 -0.00530 1.78465 A24 1.84801 0.00282 0.00364 0.00575 0.00938 1.85739 A25 1.92351 0.00069 -0.00216 -0.00388 -0.00603 1.91747 A26 1.95207 0.00008 0.00173 -0.00320 -0.00148 1.95060 A27 1.86257 -0.00048 0.00212 0.00218 0.00430 1.86687 A28 1.95007 0.00044 -0.00218 -0.00402 -0.00621 1.94387 A29 2.13081 -0.00616 -0.00527 -0.00983 -0.01511 2.11570 D1 0.00359 0.00012 -0.00018 -0.00125 -0.00143 0.00216 D2 -3.13538 0.00036 0.00002 -0.00214 -0.00211 -3.13749 D3 3.14107 -0.00007 -0.00055 -0.00095 -0.00149 3.13957 D4 0.00210 0.00017 -0.00035 -0.00183 -0.00218 -0.00008 D5 0.00240 -0.00016 0.00014 0.00033 0.00047 0.00287 D6 3.13875 -0.00014 0.00004 0.00106 0.00110 3.13984 D7 -3.13508 0.00003 0.00050 0.00002 0.00053 -3.13456 D8 0.00126 0.00005 0.00040 0.00076 0.00116 0.00242 D9 -0.00488 0.00019 0.00033 0.00056 0.00089 -0.00399 D10 3.13247 0.00075 0.00312 -0.00553 -0.00240 3.13008 D11 3.13409 -0.00004 0.00013 0.00145 0.00158 3.13567 D12 -0.01174 0.00051 0.00292 -0.00464 -0.00171 -0.01345 D13 0.00022 -0.00047 -0.00044 0.00103 0.00059 0.00081 D14 -3.13391 -0.00025 0.00368 0.00529 0.00897 -3.12494 D15 -3.13704 -0.00104 -0.00329 0.00728 0.00400 -3.13304 D16 0.01202 -0.00082 0.00082 0.01155 0.01238 0.02440 D17 -1.67556 -0.00046 0.00282 0.03289 0.03571 -1.63985 D18 0.39339 -0.00056 0.00516 0.03104 0.03621 0.42959 D19 1.46170 0.00010 0.00567 0.02667 0.03234 1.49404 D20 -2.75253 0.00000 0.00801 0.02482 0.03283 -2.71970 D21 0.00577 0.00044 0.00040 -0.00196 -0.00155 0.00422 D22 -3.13457 0.00024 -0.00051 -0.00220 -0.00271 -3.13728 D23 3.14041 0.00021 -0.00344 -0.00590 -0.00934 3.13107 D24 0.00006 0.00001 -0.00435 -0.00615 -0.01049 -0.01043 D25 -1.90172 -0.00033 -0.01712 -0.06483 -0.08195 -1.98368 D26 2.25415 -0.00177 -0.01536 -0.06414 -0.07950 2.17466 D27 0.13911 -0.00172 -0.02321 -0.06771 -0.09091 0.04820 D28 1.24715 -0.00011 -0.01310 -0.06067 -0.07378 1.17337 D29 -0.88015 -0.00155 -0.01135 -0.05999 -0.07133 -0.95148 D30 -2.99519 -0.00150 -0.01919 -0.06356 -0.08274 -3.07794 D31 -0.00711 -0.00012 -0.00025 0.00128 0.00103 -0.00608 D32 3.13974 -0.00014 -0.00015 0.00055 0.00040 3.14014 D33 3.13324 0.00008 0.00065 0.00152 0.00218 3.13542 D34 -0.00310 0.00006 0.00076 0.00079 0.00155 -0.00155 D35 0.44347 -0.00199 0.03467 0.08028 0.11495 0.55842 D36 2.56466 -0.00209 0.02804 0.08063 0.10869 2.67335 D37 -1.71692 -0.00112 0.02705 0.08157 0.10861 -1.60831 D38 1.04477 -0.00116 -0.02103 -0.04172 -0.06274 0.98203 Item Value Threshold Converged? Maximum Force 0.006161 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.149716 0.001800 NO RMS Displacement 0.040013 0.001200 NO Predicted change in Energy=-4.082294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864021 -1.043829 0.125522 2 6 0 -1.615742 -1.397335 0.632838 3 6 0 -0.538084 -0.492817 0.581039 4 6 0 -0.726974 0.774795 0.007266 5 6 0 -1.990835 1.119892 -0.505451 6 6 0 -3.053719 0.221349 -0.444985 7 1 0 -3.691081 -1.750760 0.168314 8 1 0 -1.470656 -2.382842 1.072119 9 1 0 -2.140976 2.101082 -0.955305 10 1 0 -4.027819 0.498844 -0.843380 11 6 0 0.358683 1.807088 -0.117681 12 6 0 0.776007 -0.905871 1.148450 13 1 0 0.142029 2.692668 0.519775 14 1 0 0.475119 2.133098 -1.173696 15 1 0 0.857507 -0.561961 2.198115 16 1 0 0.890240 -2.005085 1.159476 17 16 0 2.183349 -0.167532 0.211754 18 8 0 1.658416 1.421080 0.331347 19 8 0 2.108718 -0.651054 -1.165756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393030 0.000000 3 C 2.433329 1.407900 0.000000 4 C 2.808620 2.428868 1.404185 0.000000 5 C 2.417079 2.787979 2.427298 1.406882 0.000000 6 C 1.400765 2.418599 2.809124 2.434046 1.393111 7 H 1.088858 2.155858 3.419671 3.897473 3.403739 8 H 2.151851 1.088688 2.164034 3.414330 3.876655 9 H 3.403153 3.877756 3.414371 2.164482 1.089792 10 H 2.161722 3.404824 3.897514 3.419843 2.156201 11 C 4.309604 3.837962 2.565533 1.503293 2.478475 12 C 3.783546 2.495568 1.489767 2.527032 3.807167 13 H 4.811776 4.453164 3.257856 2.167042 2.841448 14 H 4.788599 4.483215 3.316791 2.164413 2.748466 15 H 4.286911 3.043830 2.137146 3.016176 4.272113 16 H 4.010928 2.631854 2.159086 3.416241 4.564872 17 S 5.123600 4.015323 2.765570 3.065905 4.426698 18 O 5.154665 4.330643 2.924031 2.492548 3.756059 19 O 5.152650 4.202794 3.175199 3.383810 4.514264 6 7 8 9 10 6 C 0.000000 7 H 2.161384 0.000000 8 H 3.404336 2.479249 0.000000 9 H 2.151028 4.301399 4.966423 0.000000 10 H 1.088390 2.489505 4.302596 2.477876 0.000000 11 C 3.777060 5.398209 4.724152 2.652610 4.634602 12 C 4.298426 4.650740 2.689752 4.687894 5.386777 13 H 4.153431 5.878802 5.354124 2.781717 4.904966 14 H 4.079032 5.851714 5.405870 2.625390 4.801702 15 H 4.785107 5.120839 3.162881 5.101643 5.851702 16 H 4.804802 4.694208 2.392522 5.524598 5.870980 17 S 5.292393 6.084195 4.358851 5.020799 6.335296 18 O 4.924050 6.221275 4.980929 4.068569 5.879096 19 O 5.285012 6.052004 4.562794 5.067390 6.251662 11 12 13 14 15 11 C 0.000000 12 C 3.022812 0.000000 13 H 1.112448 3.707647 0.000000 14 H 1.111310 3.836434 1.814363 0.000000 15 H 3.350243 1.107571 3.731132 4.333437 0.000000 16 H 4.055409 1.105189 4.799784 4.768708 1.778327 17 S 2.708701 1.844764 3.527408 3.182832 2.420550 18 O 1.428263 2.619352 1.987931 2.042625 2.838790 19 O 3.194299 2.682647 4.229581 3.228034 3.590138 16 17 18 19 16 H 0.000000 17 S 2.438629 0.000000 18 O 3.607562 1.677363 0.000000 19 O 2.953776 1.461812 2.595732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914344 -0.879390 0.152915 2 6 0 1.685644 -1.439673 -0.189011 3 6 0 0.546174 -0.627934 -0.346711 4 6 0 0.653203 0.758525 -0.151748 5 6 0 1.898157 1.313252 0.197081 6 6 0 3.022295 0.503883 0.345381 7 1 0 3.789713 -1.515432 0.274536 8 1 0 1.604326 -2.515578 -0.334121 9 1 0 1.985033 2.388279 0.353342 10 1 0 3.981046 0.943365 0.614165 11 6 0 -0.502148 1.712516 -0.274046 12 6 0 -0.744967 -1.266221 -0.727438 13 1 0 -0.362786 2.398696 -1.138497 14 1 0 -0.621791 2.310317 0.655108 15 1 0 -0.871356 -1.232873 -1.827268 16 1 0 -0.779048 -2.330382 -0.431059 17 16 0 -2.184157 -0.389737 0.023336 18 8 0 -1.778675 1.133911 -0.549052 19 8 0 -2.048180 -0.466455 1.476787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0746650 0.7508201 0.6297549 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 343.3410069574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007618 0.001981 -0.000244 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776404134676E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9977 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 -0.000210929 0.000203464 -0.000205128 2 6 0.000157961 -0.000001833 0.000189162 3 6 0.002347315 -0.000718194 0.000134117 4 6 -0.000194155 -0.000229767 -0.000466770 5 6 0.000266082 0.000302391 0.000235131 6 6 -0.000201134 -0.000343391 0.000120880 7 1 0.000020388 0.000013162 0.000044442 8 1 -0.000033886 -0.000054339 -0.000062324 9 1 -0.000025533 -0.000066443 -0.000123773 10 1 0.000052173 0.000012482 0.000006068 11 6 0.000121802 0.000574144 -0.000018375 12 6 0.002733569 0.001867028 -0.003565948 13 1 0.000138803 0.000109853 -0.000156528 14 1 0.000087456 -0.000264478 -0.000127031 15 1 0.000650657 -0.000409910 -0.000099692 16 1 0.000168000 0.000399439 0.000294859 17 16 -0.006398722 -0.002537480 0.001992513 18 8 0.000483571 0.001185873 0.000689644 19 8 -0.000163416 -0.000042001 0.001118752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006398722 RMS 0.001233723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022109342 RMS 0.004347095 Search for a local minimum. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 19 20 22 21 DE= 3.93D-06 DEPred=-4.08D-05 R=-9.63D-02 Trust test=-9.63D-02 RLast= 2.92D-01 DXMaxT set to 1.48D-01 ITU= -1 1 1 0 -1 1 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44181. Iteration 1 RMS(Cart)= 0.01814367 RMS(Int)= 0.00021939 Iteration 2 RMS(Cart)= 0.00046525 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 0.00126 0.00026 0.00000 0.00026 2.63271 R2 2.64706 0.00134 -0.00020 0.00000 -0.00020 2.64686 R3 2.05764 -0.00002 0.00001 0.00000 0.00001 2.05765 R4 2.66055 -0.00040 -0.00032 0.00000 -0.00032 2.66023 R5 2.05732 0.00002 0.00004 0.00000 0.00004 2.05736 R6 2.65352 -0.00307 0.00027 0.00000 0.00027 2.65379 R7 2.81525 0.00133 -0.00156 0.00000 -0.00156 2.81369 R8 2.65862 -0.00116 -0.00022 0.00000 -0.00022 2.65840 R9 2.84081 -0.00510 -0.00018 0.00000 -0.00018 2.84063 R10 2.63260 0.00069 0.00032 0.00000 0.00032 2.63292 R11 2.05941 -0.00001 0.00000 0.00000 0.00000 2.05941 R12 2.05676 -0.00005 -0.00003 0.00000 -0.00003 2.05673 R13 2.10222 -0.00003 -0.00083 0.00000 -0.00083 2.10139 R14 2.10007 0.00005 0.00046 0.00000 0.00046 2.10053 R15 2.69903 -0.00396 0.00068 0.00000 0.00068 2.69971 R16 2.09301 -0.00017 0.00032 0.00000 0.00032 2.09333 R17 2.08850 -0.00038 -0.00018 0.00000 -0.00018 2.08832 R18 3.16976 0.00017 -0.00238 0.00000 -0.00238 3.16738 R19 2.76242 -0.00103 -0.00051 0.00000 -0.00051 2.76191 A1 2.09310 0.00066 0.00008 0.00000 0.00008 2.09318 A2 2.09621 -0.00036 -0.00022 0.00000 -0.00022 2.09599 A3 2.09386 -0.00031 0.00014 0.00000 0.00014 2.09401 A4 2.10536 -0.00138 -0.00020 0.00000 -0.00020 2.10515 A5 2.08988 0.00063 0.00001 0.00000 0.00001 2.08989 A6 2.08795 0.00075 0.00019 0.00000 0.00019 2.08814 A7 2.08523 -0.00036 0.00019 0.00000 0.00019 2.08542 A8 2.07491 0.00580 0.00198 0.00000 0.00198 2.07689 A9 2.12302 -0.00544 -0.00217 0.00000 -0.00217 2.12085 A10 2.08425 0.00371 0.00001 0.00000 0.00001 2.08426 A11 2.16122 -0.01458 -0.00087 0.00000 -0.00087 2.16035 A12 2.03761 0.01086 0.00090 0.00000 0.00090 2.03851 A13 2.10757 -0.00268 -0.00017 0.00000 -0.00017 2.10740 A14 2.08869 0.00140 0.00042 0.00000 0.00042 2.08910 A15 2.08693 0.00127 -0.00024 0.00000 -0.00024 2.08668 A16 2.09083 0.00004 0.00010 0.00000 0.00010 2.09093 A17 2.09505 0.00001 0.00014 0.00000 0.00014 2.09519 A18 2.09729 -0.00005 -0.00024 0.00000 -0.00024 2.09705 A19 1.93732 0.00775 0.00055 0.00000 0.00055 1.93787 A20 1.93488 0.00254 0.00001 0.00000 0.00001 1.93489 A21 2.03251 -0.02211 0.00071 0.00000 0.00071 2.03322 A22 1.90857 -0.00133 0.00055 0.00000 0.00055 1.90912 A23 1.78465 0.00401 0.00234 0.00000 0.00234 1.78699 A24 1.85739 0.00978 -0.00414 0.00000 -0.00414 1.85324 A25 1.91747 0.00125 0.00267 0.00000 0.00267 1.92014 A26 1.95060 0.00034 0.00065 0.00000 0.00065 1.95125 A27 1.86687 -0.00062 -0.00190 0.00000 -0.00190 1.86497 A28 1.94387 0.00085 0.00274 0.00000 0.00274 1.94661 A29 2.11570 -0.01607 0.00667 0.00000 0.00667 2.12238 D1 0.00216 0.00037 0.00063 0.00000 0.00063 0.00279 D2 -3.13749 0.00088 0.00093 0.00000 0.00093 -3.13656 D3 3.13957 -0.00011 0.00066 0.00000 0.00066 3.14023 D4 -0.00008 0.00039 0.00096 0.00000 0.00096 0.00088 D5 0.00287 -0.00037 -0.00021 0.00000 -0.00021 0.00266 D6 3.13984 -0.00038 -0.00048 0.00000 -0.00048 3.13936 D7 -3.13456 0.00011 -0.00023 0.00000 -0.00023 -3.13479 D8 0.00242 0.00010 -0.00051 0.00000 -0.00051 0.00191 D9 -0.00399 0.00038 -0.00039 0.00000 -0.00039 -0.00438 D10 3.13008 0.00179 0.00106 0.00000 0.00106 3.13113 D11 3.13567 -0.00013 -0.00070 0.00000 -0.00070 3.13497 D12 -0.01345 0.00128 0.00076 0.00000 0.00075 -0.01270 D13 0.00081 -0.00111 -0.00026 0.00000 -0.00026 0.00055 D14 -3.12494 -0.00029 -0.00397 0.00000 -0.00397 -3.12891 D15 -3.13304 -0.00261 -0.00177 0.00000 -0.00177 -3.13481 D16 0.02440 -0.00179 -0.00547 0.00000 -0.00547 0.01892 D17 -1.63985 -0.00093 -0.01578 0.00000 -0.01578 -1.65563 D18 0.42959 -0.00067 -0.01600 0.00000 -0.01600 0.41360 D19 1.49404 0.00054 -0.01429 0.00000 -0.01429 1.47976 D20 -2.71970 0.00080 -0.01451 0.00000 -0.01451 -2.73420 D21 0.00422 0.00112 0.00069 0.00000 0.00069 0.00491 D22 -3.13728 0.00068 0.00120 0.00000 0.00120 -3.13608 D23 3.13107 0.00013 0.00412 0.00000 0.00412 3.13520 D24 -0.01043 -0.00031 0.00464 0.00000 0.00463 -0.00579 D25 -1.98368 -0.00033 0.03621 0.00000 0.03621 -1.94747 D26 2.17466 -0.00570 0.03512 0.00000 0.03512 2.20978 D27 0.04820 -0.00424 0.04017 0.00000 0.04016 0.08836 D28 1.17337 0.00053 0.03260 0.00000 0.03260 1.20597 D29 -0.95148 -0.00485 0.03151 0.00000 0.03151 -0.91997 D30 -3.07794 -0.00339 0.03656 0.00000 0.03656 -3.04138 D31 -0.00608 -0.00037 -0.00045 0.00000 -0.00045 -0.00653 D32 3.14014 -0.00036 -0.00018 0.00000 -0.00018 3.13996 D33 3.13542 0.00007 -0.00096 0.00000 -0.00097 3.13446 D34 -0.00155 0.00008 -0.00069 0.00000 -0.00069 -0.00223 D35 0.55842 -0.00708 -0.05079 0.00000 -0.05079 0.50763 D36 2.67335 -0.00682 -0.04802 0.00000 -0.04802 2.62533 D37 -1.60831 -0.00292 -0.04798 0.00000 -0.04798 -1.65629 D38 0.98203 -0.00090 0.02772 0.00000 0.02772 1.00975 Item Value Threshold Converged? Maximum Force 0.022109 0.000450 NO RMS Force 0.004347 0.000300 NO Maximum Displacement 0.067220 0.001800 NO RMS Displacement 0.017948 0.001200 NO Predicted change in Energy=-5.371803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860086 -1.045969 0.120438 2 6 0 -1.612712 -1.396910 0.632123 3 6 0 -0.536956 -0.490211 0.583558 4 6 0 -0.726296 0.776805 0.008270 5 6 0 -1.988778 1.118949 -0.509481 6 6 0 -3.050220 0.218263 -0.451757 7 1 0 -3.685926 -1.754445 0.161318 8 1 0 -1.467089 -2.382115 1.071950 9 1 0 -2.139352 2.099045 -0.961572 10 1 0 -4.023350 0.493624 -0.853945 11 6 0 0.357278 1.812117 -0.108359 12 6 0 0.776921 -0.897906 1.153173 13 1 0 0.152607 2.680543 0.555347 14 1 0 0.456238 2.165039 -1.157741 15 1 0 0.864454 -0.540660 2.198067 16 1 0 0.889386 -1.996940 1.179811 17 16 0 2.172824 -0.180362 0.197817 18 8 0 1.666188 1.413880 0.302897 19 8 0 2.085029 -0.681938 -1.172153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393170 0.000000 3 C 2.433163 1.407733 0.000000 4 C 2.808584 2.428984 1.404328 0.000000 5 C 2.417198 2.788231 2.427327 1.406766 0.000000 6 C 1.400657 2.418679 2.808970 2.433972 1.393280 7 H 1.088863 2.155854 3.419443 3.897443 3.403921 8 H 2.152000 1.088707 2.164018 3.414522 3.876923 9 H 3.403133 3.878004 3.414579 2.164634 1.089792 10 H 2.161701 3.404951 3.897344 3.419674 2.156194 11 C 4.309575 3.837581 2.564980 1.503199 2.478984 12 C 3.783687 2.496165 1.488942 2.524900 3.805419 13 H 4.811690 4.443857 3.244992 2.167022 2.856215 14 H 4.789814 4.491285 3.326997 2.164523 2.737270 15 H 4.294657 3.053145 2.138489 3.010218 4.269198 16 H 4.010631 2.630683 2.158750 3.417104 4.565775 17 S 5.107391 3.999861 2.754580 3.058920 4.416719 18 O 5.154736 4.331294 2.925436 2.493321 3.755758 19 O 5.124204 4.176109 3.161342 3.380070 4.503135 6 7 8 9 10 6 C 0.000000 7 H 2.161380 0.000000 8 H 3.404402 2.479205 0.000000 9 H 2.151031 4.301414 4.966683 0.000000 10 H 1.088375 2.489665 4.302722 2.477581 0.000000 11 C 3.777478 5.398203 4.723667 2.653953 4.635108 12 C 4.297516 4.651284 2.691663 4.685991 5.385859 13 H 4.163554 5.878667 5.340487 2.809317 4.920095 14 H 4.072296 5.853187 5.417316 2.603829 4.790890 15 H 4.787714 5.131041 3.177292 5.096490 5.854498 16 H 4.805168 4.693572 2.390182 5.525927 5.871460 17 S 5.278355 6.066632 4.342901 5.013456 6.320841 18 O 4.923770 6.221210 4.981811 4.068227 5.878435 19 O 5.263090 6.019330 4.532564 5.061976 6.228603 11 12 13 14 15 11 C 0.000000 12 C 3.018574 0.000000 13 H 1.112007 3.681367 0.000000 14 H 1.111553 3.850298 1.814554 0.000000 15 H 3.333525 1.107742 3.685296 4.329999 0.000000 16 H 4.056037 1.105094 4.776154 4.793103 1.777138 17 S 2.712918 1.837422 3.520494 3.207041 2.417157 18 O 1.428625 2.618801 1.989747 2.040020 2.838076 19 O 3.215134 2.676738 4.245561 3.280007 3.587220 16 17 18 19 16 H 0.000000 17 S 2.431353 0.000000 18 O 3.606396 1.676105 0.000000 19 O 2.947970 1.461541 2.596854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906014 -0.883983 0.152431 2 6 0 1.677266 -1.439012 -0.198347 3 6 0 0.541313 -0.622990 -0.357815 4 6 0 0.651398 0.762283 -0.155240 5 6 0 1.895946 1.311474 0.203199 6 6 0 3.017031 0.497822 0.352756 7 1 0 3.778877 -1.523333 0.274761 8 1 0 1.593405 -2.514020 -0.348705 9 1 0 1.985333 2.385239 0.366555 10 1 0 3.975574 0.933158 0.628871 11 6 0 -0.500168 1.719864 -0.283848 12 6 0 -0.750827 -1.252502 -0.746451 13 1 0 -0.369557 2.385027 -1.165356 14 1 0 -0.604380 2.339084 0.633352 15 1 0 -0.882623 -1.200516 -1.845096 16 1 0 -0.785959 -2.321818 -0.469756 17 16 0 -2.175986 -0.390455 0.029380 18 8 0 -1.785097 1.143003 -0.522926 19 8 0 -2.027745 -0.492164 1.479823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0660354 0.7543436 0.6322380 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 343.4664730778 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004161 0.001042 -0.000099 Ang= 0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003455 -0.000938 0.000146 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776789793957E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9977 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 -0.000155392 0.000156752 -0.000157873 2 6 0.000107765 -0.000023046 0.000151423 3 6 0.001516083 -0.000574747 0.000151213 4 6 -0.000282224 -0.000029767 -0.000393727 5 6 0.000203034 0.000215337 0.000197959 6 6 -0.000134049 -0.000267065 0.000099198 7 1 0.000013222 0.000011365 0.000029072 8 1 -0.000034551 -0.000037340 -0.000053073 9 1 -0.000005855 -0.000051055 -0.000091130 10 1 0.000034842 0.000006742 0.000006224 11 6 0.000232423 0.000208736 -0.000341092 12 6 0.001482187 0.000962087 -0.002492140 13 1 0.000059524 0.000170055 -0.000073129 14 1 0.000094040 -0.000201522 -0.000015966 15 1 0.000510332 -0.000337086 -0.000044757 16 1 0.000012366 0.000009658 0.000455522 17 16 -0.003675132 -0.001464658 0.000922212 18 8 0.000298113 0.001315089 0.000784376 19 8 -0.000276728 -0.000069535 0.000865688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675132 RMS 0.000763486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012411001 RMS 0.002484707 Search for a local minimum. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 19 20 22 21 23 ITU= 0 -1 1 1 0 -1 1 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.01332 0.01626 0.01760 0.02074 Eigenvalues --- 0.02083 0.02109 0.02119 0.02123 0.02138 Eigenvalues --- 0.03106 0.04848 0.07165 0.07452 0.11888 Eigenvalues --- 0.12380 0.12794 0.15584 0.15998 0.16000 Eigenvalues --- 0.16002 0.16027 0.17981 0.22000 0.22507 Eigenvalues --- 0.22800 0.24455 0.24857 0.25609 0.32246 Eigenvalues --- 0.32482 0.32541 0.33865 0.34278 0.34869 Eigenvalues --- 0.34921 0.35001 0.35015 0.37186 0.39836 Eigenvalues --- 0.40575 0.41223 0.42811 0.44158 0.45778 Eigenvalues --- 0.46437 0.50770 0.89976 1.02069 1.35607 Eigenvalues --- 6.01522 RFO step: Lambda=-1.74147843D-04 EMin= 1.22974408D-03 Quartic linear search produced a step of 0.00256. Iteration 1 RMS(Cart)= 0.02333328 RMS(Int)= 0.00052347 Iteration 2 RMS(Cart)= 0.00113664 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 0.00070 0.00000 0.00008 0.00008 2.63279 R2 2.64686 0.00064 0.00000 -0.00010 -0.00010 2.64676 R3 2.05765 -0.00002 0.00000 0.00001 0.00001 2.05766 R4 2.66023 -0.00016 0.00000 0.00039 0.00039 2.66062 R5 2.05736 0.00001 0.00000 -0.00014 -0.00014 2.05722 R6 2.65379 -0.00113 0.00000 0.00156 0.00156 2.65535 R7 2.81369 0.00080 0.00001 0.00305 0.00305 2.81674 R8 2.65840 -0.00067 0.00000 -0.00072 -0.00072 2.65768 R9 2.84063 -0.00255 0.00000 0.00072 0.00072 2.84136 R10 2.63292 0.00040 0.00000 0.00000 0.00000 2.63292 R11 2.05941 -0.00001 0.00000 -0.00005 -0.00005 2.05936 R12 2.05673 -0.00003 0.00000 0.00003 0.00003 2.05676 R13 2.10139 0.00008 0.00000 0.00222 0.00222 2.10361 R14 2.10053 -0.00004 0.00000 -0.00166 -0.00166 2.09887 R15 2.69971 -0.00255 0.00000 -0.00048 -0.00049 2.69922 R16 2.09333 -0.00011 0.00000 -0.00062 -0.00062 2.09270 R17 2.08832 0.00000 0.00000 0.00169 0.00169 2.09001 R18 3.16738 0.00015 0.00001 0.00745 0.00746 3.17483 R19 2.76191 -0.00077 0.00000 0.00062 0.00062 2.76254 A1 2.09318 0.00039 0.00000 0.00020 0.00020 2.09338 A2 2.09599 -0.00021 0.00000 0.00017 0.00017 2.09616 A3 2.09401 -0.00018 0.00000 -0.00037 -0.00037 2.09363 A4 2.10515 -0.00067 0.00000 0.00023 0.00023 2.10538 A5 2.08989 0.00028 0.00000 -0.00041 -0.00042 2.08947 A6 2.08814 0.00039 0.00000 0.00019 0.00018 2.08833 A7 2.08542 -0.00034 0.00000 -0.00095 -0.00095 2.08447 A8 2.07689 0.00282 -0.00001 -0.00294 -0.00295 2.07394 A9 2.12085 -0.00248 0.00001 0.00389 0.00390 2.12475 A10 2.08426 0.00196 0.00000 0.00054 0.00054 2.08481 A11 2.16035 -0.00762 0.00000 -0.00241 -0.00241 2.15795 A12 2.03851 0.00566 0.00000 0.00182 0.00182 2.04033 A13 2.10740 -0.00139 0.00000 -0.00004 -0.00004 2.10736 A14 2.08910 0.00073 0.00000 -0.00064 -0.00064 2.08846 A15 2.08668 0.00066 0.00000 0.00068 0.00068 2.08736 A16 2.09093 0.00005 0.00000 0.00002 0.00002 2.09095 A17 2.09519 -0.00001 0.00000 -0.00030 -0.00030 2.09490 A18 2.09705 -0.00004 0.00000 0.00028 0.00028 2.09733 A19 1.93787 0.00445 0.00000 -0.00113 -0.00115 1.93673 A20 1.93489 0.00136 0.00000 0.00252 0.00252 1.93741 A21 2.03322 -0.01241 0.00000 -0.00395 -0.00395 2.02926 A22 1.90912 -0.00075 0.00000 -0.00174 -0.00174 1.90738 A23 1.78699 0.00203 -0.00001 -0.00183 -0.00185 1.78514 A24 1.85324 0.00568 0.00001 0.00600 0.00602 1.85926 A25 1.92014 0.00096 -0.00001 -0.00218 -0.00219 1.91795 A26 1.95125 0.00012 0.00000 0.00027 0.00027 1.95152 A27 1.86497 -0.00057 0.00001 -0.00293 -0.00293 1.86205 A28 1.94661 0.00063 -0.00001 -0.00516 -0.00517 1.94144 A29 2.12238 -0.01029 -0.00002 -0.01640 -0.01642 2.10595 D1 0.00279 0.00023 0.00000 -0.00077 -0.00077 0.00202 D2 -3.13656 0.00059 0.00000 -0.00062 -0.00063 -3.13718 D3 3.14023 -0.00009 0.00000 -0.00096 -0.00096 3.13927 D4 0.00088 0.00027 0.00000 -0.00081 -0.00082 0.00007 D5 0.00266 -0.00025 0.00000 0.00010 0.00010 0.00276 D6 3.13936 -0.00024 0.00000 0.00049 0.00049 3.13985 D7 -3.13479 0.00006 0.00000 0.00029 0.00029 -3.13449 D8 0.00191 0.00007 0.00000 0.00068 0.00068 0.00259 D9 -0.00438 0.00028 0.00000 0.00057 0.00057 -0.00381 D10 3.13113 0.00120 0.00000 0.00017 0.00017 3.13130 D11 3.13497 -0.00008 0.00000 0.00043 0.00043 3.13540 D12 -0.01270 0.00084 0.00000 0.00003 0.00002 -0.01268 D13 0.00055 -0.00075 0.00000 0.00028 0.00029 0.00083 D14 -3.12891 -0.00027 0.00001 0.00417 0.00418 -3.12473 D15 -3.13481 -0.00171 0.00001 0.00072 0.00073 -3.13408 D16 0.01892 -0.00123 0.00002 0.00460 0.00462 0.02354 D17 -1.65563 -0.00064 0.00005 0.02122 0.02127 -1.63436 D18 0.41360 -0.00065 0.00005 0.01630 0.01636 0.42996 D19 1.47976 0.00031 0.00005 0.02079 0.02084 1.50059 D20 -2.73420 0.00030 0.00005 0.01588 0.01593 -2.71828 D21 0.00491 0.00073 0.00000 -0.00095 -0.00095 0.00395 D22 -3.13608 0.00043 0.00000 -0.00071 -0.00072 -3.13680 D23 3.13520 0.00019 -0.00001 -0.00460 -0.00461 3.13058 D24 -0.00579 -0.00011 -0.00002 -0.00436 -0.00438 -0.01017 D25 -1.94747 -0.00038 -0.00012 -0.05141 -0.05153 -1.99899 D26 2.20978 -0.00341 -0.00011 -0.05015 -0.05026 2.15951 D27 0.08836 -0.00283 -0.00013 -0.05733 -0.05746 0.03091 D28 1.20597 0.00011 -0.00011 -0.04761 -0.04772 1.15825 D29 -0.91997 -0.00292 -0.00010 -0.04635 -0.04646 -0.96643 D30 -3.04138 -0.00234 -0.00012 -0.05354 -0.05365 -3.09503 D31 -0.00653 -0.00022 0.00000 0.00076 0.00076 -0.00577 D32 3.13996 -0.00023 0.00000 0.00037 0.00037 3.14033 D33 3.13446 0.00008 0.00000 0.00052 0.00052 3.13498 D34 -0.00223 0.00007 0.00000 0.00014 0.00014 -0.00210 D35 0.50763 -0.00410 0.00016 0.07484 0.07500 0.58264 D36 2.62533 -0.00404 0.00016 0.06990 0.07006 2.69539 D37 -1.65629 -0.00189 0.00016 0.06946 0.06962 -1.58668 D38 1.00975 -0.00110 -0.00009 -0.04695 -0.04704 0.96271 Item Value Threshold Converged? Maximum Force 0.012411 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.091909 0.001800 NO RMS Displacement 0.023609 0.001200 NO Predicted change in Energy=-9.024152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862791 -1.043471 0.126709 2 6 0 -1.613766 -1.396544 0.632988 3 6 0 -0.536321 -0.491787 0.579813 4 6 0 -0.727249 0.776290 0.005373 5 6 0 -1.991401 1.120640 -0.505757 6 6 0 -3.053743 0.221286 -0.443926 7 1 0 -3.689544 -1.750724 0.170339 8 1 0 -1.468330 -2.382058 1.072001 9 1 0 -2.142094 2.101513 -0.956056 10 1 0 -4.028474 0.497991 -0.841336 11 6 0 0.360776 1.806505 -0.119605 12 6 0 0.778976 -0.906446 1.145332 13 1 0 0.137766 2.699350 0.506710 14 1 0 0.490084 2.122795 -1.176410 15 1 0 0.860340 -0.568653 2.196825 16 1 0 0.893619 -2.006430 1.155358 17 16 0 2.173898 -0.170823 0.216797 18 8 0 1.653392 1.420980 0.350232 19 8 0 2.095024 -0.639605 -1.165626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393214 0.000000 3 C 2.433542 1.407942 0.000000 4 C 2.808344 2.429201 1.405153 0.000000 5 C 2.417170 2.788470 2.428095 1.406383 0.000000 6 C 1.400606 2.418812 2.809614 2.433614 1.393281 7 H 1.088867 2.156002 3.419855 3.897205 3.403752 8 H 2.151723 1.088633 2.164258 3.414975 3.877088 9 H 3.403338 3.878221 3.415057 2.163874 1.089766 10 H 2.161488 3.404953 3.898007 3.419423 2.156378 11 C 4.309805 3.837282 2.564394 1.503583 2.480375 12 C 3.784024 2.495577 1.490557 2.529786 3.809221 13 H 4.812115 4.456473 3.262375 2.167429 2.837388 14 H 4.792195 4.481724 3.312683 2.166007 2.758961 15 H 4.286320 3.041740 2.138058 3.021882 4.276691 16 H 4.011985 2.632833 2.161046 3.419533 4.567407 17 S 5.112521 4.002750 2.753196 3.059146 4.420371 18 O 5.149698 4.323506 2.916543 2.490382 3.755987 19 O 5.139375 4.190834 3.161074 3.367673 4.498084 6 7 8 9 10 6 C 0.000000 7 H 2.161108 0.000000 8 H 3.404257 2.478985 0.000000 9 H 2.151427 4.301523 4.966828 0.000000 10 H 1.088393 2.488992 4.302310 2.478481 0.000000 11 C 3.778498 5.398430 4.723305 2.655379 4.636660 12 C 4.299681 4.650924 2.689460 4.690022 5.388030 13 H 4.150933 5.879167 5.359086 2.773961 4.901098 14 H 4.087907 5.855526 5.402263 2.641472 4.813484 15 H 4.787234 5.119119 3.158539 5.107353 5.853942 16 H 4.806464 4.694788 2.393083 5.527099 5.872470 17 S 5.283800 6.072743 4.345890 5.016661 6.327430 18 O 4.922100 6.216030 4.972845 4.071269 5.878378 19 O 5.269895 6.039919 4.554186 5.050824 6.236707 11 12 13 14 15 11 C 0.000000 12 C 3.022427 0.000000 13 H 1.113183 3.717627 0.000000 14 H 1.110674 3.827564 1.813681 0.000000 15 H 3.355114 1.107411 3.749459 4.331247 0.000000 16 H 4.055605 1.105988 4.810034 4.759253 1.775658 17 S 2.703777 1.830062 3.530974 3.168113 2.409194 18 O 1.428367 2.610306 1.988929 2.043640 2.827981 19 O 3.175726 2.672773 4.216182 3.194809 3.582674 16 17 18 19 16 H 0.000000 17 S 2.426822 0.000000 18 O 3.601752 1.680050 0.000000 19 O 2.949331 1.461872 2.595934 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910814 -0.879581 0.149212 2 6 0 1.680710 -1.439400 -0.189151 3 6 0 0.541211 -0.627099 -0.344100 4 6 0 0.650670 0.760258 -0.149901 5 6 0 1.896598 1.314043 0.194915 6 6 0 3.020461 0.503538 0.340671 7 1 0 3.786077 -1.516135 0.268982 8 1 0 1.598737 -2.515360 -0.333063 9 1 0 1.984389 2.389033 0.350734 10 1 0 3.980388 0.942181 0.606626 11 6 0 -0.507070 1.712077 -0.270070 12 6 0 -0.751697 -1.266692 -0.719691 13 1 0 -0.363226 2.408098 -1.126831 14 1 0 -0.637090 2.300625 0.662830 15 1 0 -0.879556 -1.240493 -1.819384 16 1 0 -0.785612 -2.331124 -0.421293 17 16 0 -2.177060 -0.393673 0.025499 18 8 0 -1.777498 1.128468 -0.562723 19 8 0 -2.035168 -0.453583 1.479235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0762594 0.7535544 0.6318949 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 343.5541841877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004657 0.000359 -0.000208 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777909808377E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9977 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 -0.000237588 0.000248487 -0.000230372 2 6 0.000350645 0.000212401 0.000169110 3 6 0.001322444 -0.000756197 0.000047556 4 6 0.000410348 -0.000887028 0.000005210 5 6 0.000353339 0.000330513 0.000188169 6 6 -0.000222022 -0.000388480 0.000147017 7 1 0.000033954 -0.000002028 0.000059935 8 1 -0.000015338 -0.000055922 -0.000039077 9 1 -0.000058114 -0.000052268 -0.000115019 10 1 0.000055537 0.000034898 -0.000006308 11 6 -0.000002208 0.001064266 0.000584407 12 6 -0.000383548 0.000197518 -0.001941418 13 1 0.000272602 -0.000167434 -0.000325796 14 1 -0.000041753 -0.000337276 -0.000377508 15 1 0.000336081 -0.000208148 0.000516184 16 1 -0.000272151 0.000201052 0.000287806 17 16 -0.001868212 -0.000462148 0.000262657 18 8 0.000123979 0.001100940 0.000264638 19 8 -0.000157996 -0.000073146 0.000502810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941418 RMS 0.000530477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004931902 RMS 0.001008284 Search for a local minimum. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 22 21 23 24 DE= -1.12D-04 DEPred=-9.02D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 2.4823D-01 5.6426D-01 Trust test= 1.24D+00 RLast= 1.88D-01 DXMaxT set to 2.48D-01 ITU= 1 0 -1 1 1 0 -1 1 1 1 0 1 1 1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.01347 0.01650 0.01774 0.02069 Eigenvalues --- 0.02084 0.02108 0.02119 0.02123 0.02138 Eigenvalues --- 0.03252 0.05156 0.07158 0.07548 0.12349 Eigenvalues --- 0.12613 0.12751 0.15384 0.16000 0.16002 Eigenvalues --- 0.16009 0.16036 0.17837 0.22000 0.22582 Eigenvalues --- 0.23229 0.24452 0.25001 0.25651 0.32332 Eigenvalues --- 0.32541 0.32890 0.33742 0.34331 0.34870 Eigenvalues --- 0.34921 0.35001 0.35018 0.37152 0.39628 Eigenvalues --- 0.40585 0.41522 0.43873 0.44166 0.45777 Eigenvalues --- 0.46669 0.52272 0.90044 1.02216 1.39749 Eigenvalues --- 5.42851 RFO step: Lambda=-4.17696043D-04 EMin= 1.15567660D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09701653 RMS(Int)= 0.01626910 Iteration 2 RMS(Cart)= 0.04170151 RMS(Int)= 0.00082045 Iteration 3 RMS(Cart)= 0.00124109 RMS(Int)= 0.00002656 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002655 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00032 0.00016 -0.00050 -0.00034 2.63246 R2 2.64676 -0.00010 -0.00019 -0.00007 -0.00027 2.64649 R3 2.05766 -0.00002 0.00002 -0.00013 -0.00012 2.05754 R4 2.66062 -0.00025 0.00079 0.00031 0.00110 2.66172 R5 2.05722 0.00003 -0.00028 0.00021 -0.00007 2.05715 R6 2.65535 -0.00006 0.00312 -0.00280 0.00032 2.65568 R7 2.81674 -0.00077 0.00610 -0.00021 0.00589 2.82264 R8 2.65768 -0.00022 -0.00145 0.00125 -0.00019 2.65749 R9 2.84136 -0.00052 0.00145 0.00106 0.00251 2.84387 R10 2.63292 0.00026 0.00000 -0.00049 -0.00049 2.63243 R11 2.05936 0.00001 -0.00010 0.00013 0.00003 2.05939 R12 2.05676 -0.00004 0.00007 -0.00006 0.00000 2.05677 R13 2.10361 -0.00037 0.00445 -0.00220 0.00225 2.10586 R14 2.09887 0.00026 -0.00332 0.00210 -0.00122 2.09765 R15 2.69922 -0.00154 -0.00097 -0.00275 -0.00372 2.69550 R16 2.09270 0.00045 -0.00125 0.00182 0.00057 2.09328 R17 2.09001 -0.00023 0.00338 -0.00152 0.00186 2.09187 R18 3.17483 -0.00018 0.01491 0.00428 0.01919 3.19403 R19 2.76254 -0.00044 0.00125 0.00152 0.00277 2.76531 A1 2.09338 0.00009 0.00040 -0.00076 -0.00036 2.09302 A2 2.09616 -0.00010 0.00035 0.00019 0.00054 2.09670 A3 2.09363 0.00000 -0.00075 0.00058 -0.00017 2.09346 A4 2.10538 -0.00003 0.00046 0.00119 0.00166 2.10704 A5 2.08947 -0.00002 -0.00083 -0.00051 -0.00134 2.08813 A6 2.08833 0.00005 0.00037 -0.00068 -0.00031 2.08801 A7 2.08447 -0.00021 -0.00191 -0.00019 -0.00210 2.08237 A8 2.07394 0.00030 -0.00590 -0.00614 -0.01207 2.06187 A9 2.12475 -0.00009 0.00780 0.00626 0.01403 2.13878 A10 2.08481 0.00049 0.00109 -0.00060 0.00047 2.08528 A11 2.15795 -0.00149 -0.00481 0.00741 0.00256 2.16051 A12 2.04033 0.00100 0.00363 -0.00690 -0.00330 2.03703 A13 2.10736 -0.00032 -0.00007 0.00106 0.00099 2.10835 A14 2.08846 0.00025 -0.00128 -0.00018 -0.00147 2.08699 A15 2.08736 0.00007 0.00136 -0.00088 0.00048 2.08784 A16 2.09095 -0.00002 0.00004 -0.00069 -0.00065 2.09030 A17 2.09490 0.00007 -0.00059 0.00055 -0.00004 2.09486 A18 2.09733 -0.00004 0.00055 0.00014 0.00070 2.09803 A19 1.93673 0.00226 -0.00229 0.00850 0.00616 1.94289 A20 1.93741 -0.00008 0.00504 -0.01084 -0.00576 1.93165 A21 2.02926 -0.00478 -0.00790 -0.00456 -0.01247 2.01679 A22 1.90738 -0.00020 -0.00347 0.00167 -0.00178 1.90559 A23 1.78514 0.00050 -0.00369 -0.00258 -0.00630 1.77884 A24 1.85926 0.00247 0.01204 0.00888 0.02093 1.88020 A25 1.91795 0.00069 -0.00439 -0.00368 -0.00809 1.90986 A26 1.95152 -0.00041 0.00054 -0.00569 -0.00518 1.94634 A27 1.86205 -0.00036 -0.00585 0.00691 0.00101 1.86306 A28 1.94144 0.00042 -0.01033 -0.00761 -0.01794 1.92351 A29 2.10595 -0.00493 -0.03285 -0.01395 -0.04680 2.05916 D1 0.00202 0.00011 -0.00154 -0.00275 -0.00427 -0.00224 D2 -3.13718 0.00029 -0.00125 -0.00354 -0.00476 3.14124 D3 3.13927 -0.00003 -0.00192 -0.00098 -0.00290 3.13637 D4 0.00007 0.00014 -0.00164 -0.00177 -0.00339 -0.00332 D5 0.00276 -0.00013 0.00021 0.00144 0.00164 0.00441 D6 3.13985 -0.00013 0.00098 0.00251 0.00349 -3.13985 D7 -3.13449 0.00002 0.00059 -0.00032 0.00028 -3.13422 D8 0.00259 0.00002 0.00136 0.00075 0.00212 0.00471 D9 -0.00381 0.00015 0.00114 0.00088 0.00201 -0.00180 D10 3.13130 0.00055 0.00033 -0.01047 -0.01004 3.12126 D11 3.13540 -0.00003 0.00085 0.00168 0.00250 3.13790 D12 -0.01268 0.00037 0.00005 -0.00967 -0.00955 -0.02222 D13 0.00083 -0.00039 0.00057 0.00225 0.00281 0.00364 D14 -3.12473 -0.00016 0.00835 0.00869 0.01704 -3.10769 D15 -3.13408 -0.00080 0.00145 0.01399 0.01552 -3.11856 D16 0.02354 -0.00057 0.00924 0.02043 0.02975 0.05329 D17 -1.63436 -0.00015 0.04254 0.06131 0.10383 -1.53053 D18 0.42996 -0.00041 0.03272 0.06397 0.09671 0.52667 D19 1.50059 0.00026 0.04167 0.04966 0.09130 1.59189 D20 -2.71828 -0.00001 0.03185 0.05232 0.08418 -2.63410 D21 0.00395 0.00037 -0.00191 -0.00356 -0.00545 -0.00150 D22 -3.13680 0.00024 -0.00143 -0.00451 -0.00595 3.14044 D23 3.13058 0.00014 -0.00923 -0.00945 -0.01864 3.11194 D24 -0.01017 0.00000 -0.00876 -0.01040 -0.01913 -0.02930 D25 -1.99899 -0.00038 -0.10305 -0.11019 -0.21323 -2.21223 D26 2.15951 -0.00163 -0.10053 -0.11071 -0.21122 1.94830 D27 0.03091 -0.00127 -0.11492 -0.11031 -0.22523 -0.19432 D28 1.15825 -0.00016 -0.09544 -0.10395 -0.19940 0.95885 D29 -0.96643 -0.00141 -0.09291 -0.10447 -0.19738 -1.16381 D30 -3.09503 -0.00105 -0.10731 -0.10408 -0.21139 2.97676 D31 -0.00577 -0.00011 0.00152 0.00172 0.00323 -0.00254 D32 3.14033 -0.00012 0.00075 0.00064 0.00138 -3.14147 D33 3.13498 0.00002 0.00105 0.00267 0.00372 3.13870 D34 -0.00210 0.00002 0.00027 0.00159 0.00188 -0.00022 D35 0.58264 -0.00235 0.15001 0.12289 0.27282 0.85546 D36 2.69539 -0.00182 0.14013 0.12913 0.26930 2.96469 D37 -1.58668 -0.00090 0.13924 0.13321 0.27247 -1.31420 D38 0.96271 -0.00065 -0.09408 -0.05226 -0.14634 0.81637 Item Value Threshold Converged? Maximum Force 0.004932 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.425376 0.001800 NO RMS Displacement 0.109739 0.001200 NO Predicted change in Energy=-1.381824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886783 -1.030136 0.156471 2 6 0 -1.631624 -1.400042 0.634272 3 6 0 -0.542520 -0.509905 0.560481 4 6 0 -0.731307 0.762862 -0.004636 5 6 0 -2.003240 1.126448 -0.481731 6 6 0 -3.075061 0.240242 -0.402084 7 1 0 -3.720836 -1.727669 0.213920 8 1 0 -1.490473 -2.388541 1.067854 9 1 0 -2.151691 2.113433 -0.919279 10 1 0 -4.055390 0.531636 -0.774439 11 6 0 0.369038 1.775730 -0.172246 12 6 0 0.770918 -0.956438 1.114151 13 1 0 0.091054 2.754792 0.281611 14 1 0 0.603650 1.925344 -1.246831 15 1 0 0.819042 -0.709649 2.192952 16 1 0 0.894270 -2.053453 1.032115 17 16 0 2.243507 -0.071471 0.305166 18 8 0 1.590001 1.474926 0.501088 19 8 0 2.237604 -0.447298 -1.109075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393036 0.000000 3 C 2.435043 1.408523 0.000000 4 C 2.808358 2.428360 1.405323 0.000000 5 C 2.416362 2.786882 2.428489 1.406281 0.000000 6 C 1.400461 2.418279 2.811230 2.433985 1.393021 7 H 1.088805 2.156117 3.421220 3.897152 3.402948 8 H 2.150713 1.088598 2.164559 3.414368 3.875473 9 H 3.402885 3.876661 3.414824 2.162893 1.089782 10 H 2.161334 3.404480 3.899624 3.419882 2.156571 11 C 4.310605 3.839096 2.567480 1.504910 2.478921 12 C 3.781714 2.489835 1.493674 2.542510 3.818534 13 H 4.817557 4.511612 3.337279 2.173937 2.760482 14 H 4.784061 4.426420 3.241993 2.162527 2.831870 15 H 4.240649 2.985279 2.135114 3.066148 4.300053 16 H 4.013764 2.639199 2.160868 3.413061 4.560599 17 S 5.221210 4.109752 2.831848 3.105094 4.482084 18 O 5.141565 4.319959 2.913885 2.480174 3.741490 19 O 5.310429 4.349472 3.243521 3.390974 4.566727 6 7 8 9 10 6 C 0.000000 7 H 2.160824 0.000000 8 H 3.403254 2.477998 0.000000 9 H 2.151499 4.301212 4.965247 0.000000 10 H 1.088395 2.488622 4.301195 2.479341 0.000000 11 C 3.777879 5.399074 4.726181 2.650694 4.635296 12 C 4.303785 4.645542 2.677116 4.701127 5.392067 13 H 4.100572 5.884518 5.438132 2.623620 4.821894 14 H 4.133532 5.846322 5.324727 2.781110 4.885922 15 H 4.774991 5.056028 3.068938 5.145972 5.840058 16 H 4.803494 4.698381 2.408435 5.518040 5.869025 17 S 5.374434 6.190695 4.460170 5.058739 6.419143 18 O 4.909477 6.208387 4.973622 4.052825 5.864060 19 O 5.403421 6.236399 4.733498 5.085202 6.377466 11 12 13 14 15 11 C 0.000000 12 C 3.046485 0.000000 13 H 1.114372 3.863751 0.000000 14 H 1.110027 3.729194 1.812974 0.000000 15 H 3.460315 1.107715 4.023126 4.338397 0.000000 16 H 4.048333 1.106972 4.932306 4.594440 1.777361 17 S 2.674642 1.898986 3.552657 3.014149 2.449513 18 O 1.426398 2.637855 1.983197 2.056935 2.868650 19 O 3.051400 2.711666 4.098179 2.884131 3.603406 16 17 18 19 16 H 0.000000 17 S 2.505424 0.000000 18 O 3.635312 1.690207 0.000000 19 O 2.994825 1.463338 2.589781 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.964336 -0.845151 0.148444 2 6 0 1.736388 -1.439912 -0.132540 3 6 0 0.573203 -0.657955 -0.272117 4 6 0 0.659779 0.736725 -0.122774 5 6 0 1.904983 1.326593 0.158566 6 6 0 3.050460 0.545240 0.292271 7 1 0 3.856536 -1.459331 0.259167 8 1 0 1.674726 -2.521059 -0.243738 9 1 0 1.974148 2.408075 0.273622 10 1 0 4.009290 1.011881 0.510202 11 6 0 -0.523392 1.662702 -0.208965 12 6 0 -0.707707 -1.353011 -0.599581 13 1 0 -0.346778 2.478056 -0.947767 14 1 0 -0.743741 2.110398 0.782586 15 1 0 -0.804906 -1.447677 -1.698954 16 1 0 -0.728946 -2.380355 -0.187877 17 16 0 -2.233875 -0.384547 -0.017314 18 8 0 -1.728440 1.077331 -0.698671 19 8 0 -2.158638 -0.314659 1.442416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1280254 0.7322699 0.6159815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6931666095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.019585 0.005757 -0.001692 Ang= 2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758353990758E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 -0.000308364 0.000300433 -0.000233484 2 6 0.000335279 0.000135317 0.000078072 3 6 0.006019902 -0.000570396 0.000117688 4 6 0.000784217 -0.001351824 0.000447963 5 6 0.000460914 0.000506823 0.000046660 6 6 -0.000476739 -0.000443109 0.000118866 7 1 0.000061537 -0.000008806 0.000105417 8 1 0.000025884 -0.000087272 -0.000053035 9 1 -0.000187911 -0.000113912 -0.000189713 10 1 0.000126159 0.000051281 -0.000007872 11 6 -0.001330847 0.002164445 0.000881453 12 6 0.011444816 0.008761524 -0.006836983 13 1 0.000503378 -0.000804603 -0.000325735 14 1 0.000034427 -0.000238884 -0.000879025 15 1 0.001100966 -0.000230774 -0.001339855 16 1 0.001982419 0.003898869 -0.001551089 17 16 -0.024521226 -0.010909218 0.007676246 18 8 0.002585536 -0.001526510 -0.000091421 19 8 0.001359653 0.000466616 0.002035846 ------------------------------------------------------------------- Cartesian Forces: Max 0.024521226 RMS 0.004439176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084697911 RMS 0.016827619 Search for a local minimum. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 22 21 23 25 24 DE= 1.96D-03 DEPred=-1.38D-04 R=-1.42D+01 Trust test=-1.42D+01 RLast= 7.41D-01 DXMaxT set to 1.24D-01 ITU= -1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85109. Iteration 1 RMS(Cart)= 0.09477507 RMS(Int)= 0.00778640 Iteration 2 RMS(Cart)= 0.01505869 RMS(Int)= 0.00023986 Iteration 3 RMS(Cart)= 0.00030320 RMS(Int)= 0.00000320 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00506 0.00029 0.00000 0.00029 2.63274 R2 2.64649 0.00683 0.00023 0.00000 0.00023 2.64672 R3 2.05754 -0.00004 0.00010 0.00000 0.00010 2.05764 R4 2.66172 -0.00235 -0.00094 0.00000 -0.00094 2.66079 R5 2.05715 0.00006 0.00006 0.00000 0.00006 2.05721 R6 2.65568 -0.01902 -0.00027 0.00000 -0.00027 2.65540 R7 2.82264 0.00545 -0.00501 0.00000 -0.00501 2.81762 R8 2.65749 -0.00459 0.00016 0.00000 0.00016 2.65765 R9 2.84387 -0.02396 -0.00214 0.00000 -0.00214 2.84173 R10 2.63243 0.00262 0.00042 0.00000 0.00042 2.63285 R11 2.05939 0.00000 -0.00003 0.00000 -0.00003 2.05936 R12 2.05677 -0.00010 0.00000 0.00000 0.00000 2.05677 R13 2.10586 -0.00097 -0.00191 0.00000 -0.00191 2.10395 R14 2.09765 0.00083 0.00104 0.00000 0.00104 2.09869 R15 2.69550 -0.01055 0.00317 0.00000 0.00317 2.69867 R16 2.09328 -0.00131 -0.00049 0.00000 -0.00049 2.09279 R17 2.09187 -0.00353 -0.00158 0.00000 -0.00158 2.09029 R18 3.19403 -0.00053 -0.01634 0.00000 -0.01634 3.17769 R19 2.76531 -0.00209 -0.00236 0.00000 -0.00236 2.76295 A1 2.09302 0.00252 0.00031 0.00000 0.00031 2.09333 A2 2.09670 -0.00135 -0.00046 0.00000 -0.00046 2.09624 A3 2.09346 -0.00117 0.00014 0.00000 0.00014 2.09361 A4 2.10704 -0.00687 -0.00141 0.00000 -0.00141 2.10563 A5 2.08813 0.00343 0.00114 0.00000 0.00114 2.08927 A6 2.08801 0.00344 0.00027 0.00000 0.00027 2.08828 A7 2.08237 0.00023 0.00179 0.00000 0.00179 2.08416 A8 2.06187 0.02902 0.01027 0.00000 0.01028 2.07215 A9 2.13878 -0.02919 -0.01194 0.00000 -0.01194 2.12685 A10 2.08528 0.01641 -0.00040 0.00000 -0.00040 2.08488 A11 2.16051 -0.06576 -0.00218 0.00000 -0.00218 2.15833 A12 2.03703 0.04928 0.00281 0.00000 0.00281 2.03984 A13 2.10835 -0.01214 -0.00084 0.00000 -0.00084 2.10751 A14 2.08699 0.00631 0.00125 0.00000 0.00125 2.08824 A15 2.08784 0.00583 -0.00041 0.00000 -0.00041 2.08743 A16 2.09030 -0.00014 0.00056 0.00000 0.00056 2.09085 A17 2.09486 0.00016 0.00004 0.00000 0.00004 2.09489 A18 2.09803 -0.00003 -0.00060 0.00000 -0.00060 2.09743 A19 1.94289 0.02986 -0.00524 0.00000 -0.00524 1.93765 A20 1.93165 0.00944 0.00490 0.00000 0.00490 1.93655 A21 2.01679 -0.08470 0.01062 0.00000 0.01062 2.02741 A22 1.90559 -0.00506 0.00152 0.00000 0.00152 1.90711 A23 1.77884 0.01965 0.00536 0.00000 0.00536 1.78421 A24 1.88020 0.03369 -0.01782 0.00000 -0.01782 1.86238 A25 1.90986 0.00216 0.00689 0.00000 0.00689 1.91674 A26 1.94634 0.00291 0.00441 0.00000 0.00441 1.95075 A27 1.86306 -0.00001 -0.00086 0.00000 -0.00086 1.86220 A28 1.92351 0.00173 0.01526 0.00000 0.01526 1.93877 A29 2.05916 -0.04425 0.03983 0.00000 0.03983 2.09898 D1 -0.00224 0.00104 0.00363 0.00000 0.00363 0.00138 D2 3.14124 0.00191 0.00405 0.00000 0.00404 -3.13790 D3 3.13637 -0.00010 0.00247 0.00000 0.00247 3.13884 D4 -0.00332 0.00076 0.00289 0.00000 0.00288 -0.00044 D5 0.00441 -0.00074 -0.00140 0.00000 -0.00140 0.00301 D6 -3.13985 -0.00103 -0.00297 0.00000 -0.00297 3.14037 D7 -3.13422 0.00041 -0.00024 0.00000 -0.00024 -3.13445 D8 0.00471 0.00011 -0.00180 0.00000 -0.00181 0.00291 D9 -0.00180 0.00054 -0.00171 0.00000 -0.00171 -0.00351 D10 3.12126 0.00370 0.00854 0.00000 0.00853 3.12979 D11 3.13790 -0.00032 -0.00213 0.00000 -0.00213 3.13578 D12 -0.02222 0.00283 0.00813 0.00000 0.00812 -0.01411 D13 0.00364 -0.00236 -0.00239 0.00000 -0.00239 0.00125 D14 -3.10769 -0.00031 -0.01450 0.00000 -0.01450 -3.12219 D15 -3.11856 -0.00632 -0.01321 0.00000 -0.01322 -3.13178 D16 0.05329 -0.00428 -0.02532 0.00000 -0.02533 0.02796 D17 -1.53053 -0.00234 -0.08837 0.00000 -0.08837 -1.61890 D18 0.52667 0.00079 -0.08231 0.00000 -0.08231 0.44435 D19 1.59189 0.00129 -0.07771 0.00000 -0.07770 1.51419 D20 -2.63410 0.00442 -0.07165 0.00000 -0.07165 -2.70574 D21 -0.00150 0.00270 0.00464 0.00000 0.00464 0.00314 D22 3.14044 0.00189 0.00506 0.00000 0.00506 -3.13768 D23 3.11194 -0.00114 0.01586 0.00000 0.01586 3.12780 D24 -0.02930 -0.00195 0.01628 0.00000 0.01628 -0.01302 D25 -2.21223 0.00192 0.18148 0.00000 0.18148 -2.03075 D26 1.94830 -0.01857 0.17976 0.00000 0.17976 2.12806 D27 -0.19432 -0.00736 0.19169 0.00000 0.19169 -0.00263 D28 0.95885 0.00438 0.16970 0.00000 0.16971 1.12856 D29 -1.16381 -0.01611 0.16799 0.00000 0.16799 -0.99582 D30 2.97676 -0.00491 0.17991 0.00000 0.17992 -3.12651 D31 -0.00254 -0.00114 -0.00275 0.00000 -0.00275 -0.00529 D32 -3.14147 -0.00085 -0.00118 0.00000 -0.00118 3.14054 D33 3.13870 -0.00033 -0.00317 0.00000 -0.00317 3.13553 D34 -0.00022 -0.00004 -0.00160 0.00000 -0.00160 -0.00182 D35 0.85546 -0.03004 -0.23219 0.00000 -0.23218 0.62327 D36 2.96469 -0.02492 -0.22920 0.00000 -0.22921 2.73549 D37 -1.31420 -0.00891 -0.23190 0.00000 -0.23190 -1.54610 D38 0.81637 0.00312 0.12455 0.00000 0.12455 0.94092 Item Value Threshold Converged? Maximum Force 0.084698 0.000450 NO RMS Force 0.016828 0.000300 NO Maximum Displacement 0.369398 0.001800 NO RMS Displacement 0.094267 0.001200 NO Predicted change in Energy=-1.204733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865412 -1.042153 0.129198 2 6 0 -1.615449 -1.397444 0.631525 3 6 0 -0.536713 -0.494200 0.576545 4 6 0 -0.727797 0.774945 0.004460 5 6 0 -1.993145 1.121868 -0.501907 6 6 0 -3.056451 0.223811 -0.438671 7 1 0 -3.692897 -1.748469 0.173910 8 1 0 -1.470286 -2.383689 1.068971 9 1 0 -2.143890 2.103946 -0.949561 10 1 0 -4.032044 0.502480 -0.832576 11 6 0 0.361670 1.803308 -0.125488 12 6 0 0.778338 -0.913338 1.140555 13 1 0 0.128825 2.710091 0.477088 14 1 0 0.507064 2.095975 -1.186898 15 1 0 0.854162 -0.589763 2.196969 16 1 0 0.894853 -2.013309 1.135962 17 16 0 2.180580 -0.159339 0.231009 18 8 0 1.644903 1.427980 0.376344 19 8 0 2.113851 -0.611893 -1.157677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393187 0.000000 3 C 2.433765 1.408028 0.000000 4 C 2.808346 2.429076 1.405178 0.000000 5 C 2.417050 2.788235 2.428154 1.406368 0.000000 6 C 1.400584 2.418734 2.809854 2.433669 1.393242 7 H 1.088858 2.156019 3.420058 3.897197 3.403633 8 H 2.151573 1.088628 2.164303 3.414885 3.876850 9 H 3.403272 3.877991 3.415023 2.163728 1.089768 10 H 2.161465 3.404884 3.898247 3.419491 2.156407 11 C 4.309939 3.837562 2.564857 1.503780 2.480162 12 C 3.783695 2.494731 1.491021 2.531690 3.810625 13 H 4.813089 4.465220 3.274189 2.168402 2.825534 14 H 4.790986 4.473890 3.302757 2.165487 2.769321 15 H 4.279669 3.033470 2.137625 3.028550 4.280277 16 H 4.012021 2.633508 2.161023 3.418721 4.566452 17 S 5.123647 4.012873 2.759567 3.063147 4.427035 18 O 5.148358 4.321810 2.914500 2.488867 3.755054 19 O 5.160837 4.210228 3.169680 3.368805 4.505928 6 7 8 9 10 6 C 0.000000 7 H 2.161066 0.000000 8 H 3.404109 2.478838 0.000000 9 H 2.151438 4.301478 4.966597 0.000000 10 H 1.088393 2.488937 4.302146 2.478610 0.000000 11 C 3.778418 5.398543 4.723742 2.654677 4.636469 12 C 4.300310 4.650138 2.687631 4.691695 5.388651 13 H 4.143210 5.880156 5.371599 2.750995 4.888926 14 H 4.094322 5.854162 5.391311 2.661569 4.823719 15 H 4.785540 5.109903 3.145410 5.113221 5.852021 16 H 4.805932 4.695011 2.394901 5.525863 5.871853 17 S 5.293559 6.084926 4.356458 5.021677 6.337658 18 O 4.921078 6.214734 4.971213 4.070615 5.877565 19 O 5.286530 6.064920 4.576381 5.054449 6.254563 11 12 13 14 15 11 C 0.000000 12 C 3.025995 0.000000 13 H 1.113360 3.740494 0.000000 14 H 1.110578 3.813999 1.813575 0.000000 15 H 3.370927 1.107457 3.791192 4.334076 0.000000 16 H 4.054887 1.106134 4.830261 4.736272 1.775915 17 S 2.699539 1.833595 3.536083 3.146038 2.410321 18 O 1.428074 2.610886 1.988077 2.045634 2.830413 19 O 3.157333 2.675134 4.200996 3.148836 3.583428 16 17 18 19 16 H 0.000000 17 S 2.430893 0.000000 18 O 3.603064 1.681563 0.000000 19 O 2.951391 1.462090 2.595037 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.916900 -0.876012 0.148786 2 6 0 1.686437 -1.439870 -0.181361 3 6 0 0.544120 -0.630945 -0.333985 4 6 0 0.651589 0.757459 -0.146075 5 6 0 1.898111 1.315456 0.189622 6 6 0 3.024470 0.508160 0.333537 7 1 0 3.794115 -1.510119 0.267167 8 1 0 1.606398 -2.516573 -0.320695 9 1 0 1.984255 2.391402 0.339674 10 1 0 3.984782 0.950073 0.592601 11 6 0 -0.509197 1.706511 -0.261099 12 6 0 -0.747785 -1.277550 -0.702803 13 1 0 -0.358898 2.421258 -1.101407 14 1 0 -0.652601 2.274806 0.682225 15 1 0 -0.871296 -1.268987 -1.803317 16 1 0 -0.780847 -2.337290 -0.387540 17 16 0 -2.182328 -0.393298 0.019869 18 8 0 -1.771305 1.121402 -0.583785 19 8 0 -2.050760 -0.432785 1.475492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0835388 0.7512757 0.6301704 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 343.4890626233 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002754 0.000713 -0.000105 Ang= 0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.016807 -0.005039 0.001592 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778090076188E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9977 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 -0.000253392 0.000255907 -0.000234161 2 6 0.000357956 0.000213786 0.000159352 3 6 0.001676263 -0.000769196 0.000062037 4 6 0.000473217 -0.000970227 0.000109266 5 6 0.000372572 0.000358540 0.000168577 6 6 -0.000249915 -0.000400356 0.000144728 7 1 0.000037147 -0.000004022 0.000066751 8 1 -0.000011142 -0.000061158 -0.000039241 9 1 -0.000070077 -0.000058431 -0.000126608 10 1 0.000062323 0.000038808 -0.000007876 11 6 -0.000098386 0.001215296 0.000645875 12 6 0.000362972 0.000714194 -0.002406474 13 1 0.000317833 -0.000266055 -0.000339474 14 1 -0.000049193 -0.000324864 -0.000445496 15 1 0.000342580 -0.000234648 0.000454699 16 1 -0.000160255 0.000432698 0.000149681 17 16 -0.003331951 -0.001008149 0.000872584 18 8 0.000266164 0.000905000 0.000188901 19 8 -0.000044717 -0.000037123 0.000576879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331951 RMS 0.000716141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009862818 RMS 0.001916832 Search for a local minimum. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 22 21 23 24 26 ITU= 0 -1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.01344 0.01652 0.01787 0.02063 Eigenvalues --- 0.02084 0.02108 0.02119 0.02123 0.02137 Eigenvalues --- 0.03415 0.05071 0.07147 0.07495 0.12136 Eigenvalues --- 0.12346 0.12797 0.15344 0.16000 0.16002 Eigenvalues --- 0.16008 0.16026 0.17802 0.22000 0.22574 Eigenvalues --- 0.23177 0.24461 0.24955 0.25814 0.32316 Eigenvalues --- 0.32539 0.32933 0.33462 0.34297 0.34869 Eigenvalues --- 0.34920 0.35001 0.35006 0.36806 0.39448 Eigenvalues --- 0.40555 0.41362 0.43434 0.44179 0.45754 Eigenvalues --- 0.46428 0.51555 0.89944 1.00812 1.15208 Eigenvalues --- 7.64182 RFO step: Lambda=-1.26305115D-04 EMin= 1.29703345D-03 Quartic linear search produced a step of 0.05172. Iteration 1 RMS(Cart)= 0.02349930 RMS(Int)= 0.00041214 Iteration 2 RMS(Cart)= 0.00070716 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00061 0.00000 0.00047 0.00047 2.63321 R2 2.64672 0.00031 0.00000 -0.00086 -0.00087 2.64586 R3 2.05764 -0.00002 0.00000 -0.00007 -0.00007 2.05757 R4 2.66079 -0.00038 0.00001 -0.00009 -0.00009 2.66070 R5 2.05721 0.00004 0.00000 0.00009 0.00009 2.05730 R6 2.65540 -0.00122 0.00000 0.00069 0.00069 2.65609 R7 2.81762 -0.00046 0.00005 -0.00125 -0.00121 2.81641 R8 2.65765 -0.00047 0.00000 -0.00060 -0.00061 2.65704 R9 2.84173 -0.00193 0.00002 0.00170 0.00171 2.84345 R10 2.63285 0.00040 0.00000 0.00058 0.00057 2.63342 R11 2.05936 0.00001 0.00000 0.00004 0.00004 2.05941 R12 2.05677 -0.00004 0.00000 -0.00009 -0.00009 2.05667 R13 2.10395 -0.00047 0.00002 -0.00102 -0.00101 2.10294 R14 2.09869 0.00033 -0.00001 0.00069 0.00068 2.09937 R15 2.69867 -0.00218 -0.00003 -0.00095 -0.00098 2.69769 R16 2.09279 0.00039 0.00000 0.00163 0.00164 2.09443 R17 2.09029 -0.00045 0.00001 0.00081 0.00082 2.09112 R18 3.17769 -0.00021 0.00015 0.00638 0.00653 3.18422 R19 2.76295 -0.00053 0.00002 0.00046 0.00048 2.76343 A1 2.09333 0.00023 0.00000 -0.00021 -0.00022 2.09311 A2 2.09624 -0.00017 0.00000 -0.00024 -0.00023 2.09601 A3 2.09361 -0.00006 0.00000 0.00046 0.00045 2.09406 A4 2.10563 -0.00043 0.00001 0.00078 0.00079 2.10642 A5 2.08927 0.00018 -0.00001 -0.00103 -0.00104 2.08824 A6 2.08828 0.00025 0.00000 0.00024 0.00024 2.08852 A7 2.08416 -0.00019 -0.00002 -0.00085 -0.00087 2.08329 A8 2.07215 0.00200 -0.00009 -0.00315 -0.00325 2.06890 A9 2.12685 -0.00180 0.00011 0.00398 0.00408 2.13093 A10 2.08488 0.00145 0.00000 0.00008 0.00008 2.08496 A11 2.15833 -0.00530 0.00002 0.00148 0.00150 2.15983 A12 2.03984 0.00384 -0.00003 -0.00156 -0.00159 2.03825 A13 2.10751 -0.00102 0.00001 0.00047 0.00048 2.10799 A14 2.08824 0.00062 -0.00001 0.00016 0.00015 2.08839 A15 2.08743 0.00040 0.00000 -0.00063 -0.00063 2.08680 A16 2.09085 -0.00004 -0.00001 -0.00027 -0.00027 2.09058 A17 2.09489 0.00008 0.00000 0.00051 0.00051 2.09540 A18 2.09743 -0.00004 0.00001 -0.00024 -0.00023 2.09720 A19 1.93765 0.00393 0.00005 0.00516 0.00522 1.94287 A20 1.93655 0.00059 -0.00004 -0.00430 -0.00435 1.93220 A21 2.02741 -0.00986 -0.00010 -0.00545 -0.00555 2.02185 A22 1.90711 -0.00050 -0.00001 0.00060 0.00059 1.90770 A23 1.78421 0.00158 -0.00005 0.00082 0.00078 1.78498 A24 1.86238 0.00460 0.00016 0.00379 0.00393 1.86631 A25 1.91674 0.00073 -0.00006 0.00211 0.00204 1.91879 A26 1.95075 -0.00026 -0.00004 -0.00162 -0.00166 1.94909 A27 1.86220 -0.00033 0.00001 -0.00543 -0.00542 1.85678 A28 1.93877 0.00048 -0.00014 -0.00448 -0.00462 1.93415 A29 2.09898 -0.00771 -0.00036 -0.01476 -0.01512 2.08387 D1 0.00138 0.00019 -0.00003 -0.00059 -0.00062 0.00076 D2 -3.13790 0.00043 -0.00004 0.00013 0.00010 -3.13780 D3 3.13884 -0.00004 -0.00002 0.00018 0.00016 3.13900 D4 -0.00044 0.00020 -0.00003 0.00090 0.00088 0.00044 D5 0.00301 -0.00018 0.00001 0.00051 0.00053 0.00354 D6 3.14037 -0.00020 0.00003 0.00065 0.00068 3.14105 D7 -3.13445 0.00004 0.00000 -0.00025 -0.00025 -3.13470 D8 0.00291 0.00003 0.00002 -0.00012 -0.00010 0.00281 D9 -0.00351 0.00018 0.00002 -0.00014 -0.00013 -0.00364 D10 3.12979 0.00083 -0.00008 -0.00341 -0.00348 3.12631 D11 3.13578 -0.00006 0.00002 -0.00087 -0.00085 3.13493 D12 -0.01411 0.00059 -0.00007 -0.00413 -0.00420 -0.01831 D13 0.00125 -0.00055 0.00002 0.00094 0.00096 0.00222 D14 -3.12219 -0.00013 0.00013 0.00133 0.00146 -3.12073 D15 -3.13178 -0.00123 0.00012 0.00435 0.00448 -3.12730 D16 0.02796 -0.00081 0.00023 0.00474 0.00497 0.03293 D17 -1.61890 -0.00027 0.00080 0.02860 0.02940 -1.58950 D18 0.44435 -0.00038 0.00074 0.02220 0.02294 0.46730 D19 1.51419 0.00040 0.00070 0.02522 0.02592 1.54011 D20 -2.70574 0.00029 0.00065 0.01882 0.01947 -2.68628 D21 0.00314 0.00056 -0.00004 -0.00103 -0.00107 0.00207 D22 -3.13768 0.00036 -0.00005 0.00006 0.00001 -3.13768 D23 3.12780 0.00008 -0.00014 -0.00136 -0.00150 3.12630 D24 -0.01302 -0.00012 -0.00015 -0.00028 -0.00042 -0.01345 D25 -2.03075 -0.00031 -0.00164 -0.04681 -0.04846 -2.07920 D26 2.12806 -0.00278 -0.00163 -0.04817 -0.04978 2.07828 D27 -0.00263 -0.00197 -0.00173 -0.04560 -0.04734 -0.04998 D28 1.12856 0.00012 -0.00154 -0.04645 -0.04799 1.08057 D29 -0.99582 -0.00235 -0.00152 -0.04780 -0.04931 -1.04513 D30 -3.12651 -0.00154 -0.00163 -0.04524 -0.04688 3.10980 D31 -0.00529 -0.00019 0.00002 0.00030 0.00032 -0.00497 D32 3.14054 -0.00017 0.00001 0.00016 0.00017 3.14071 D33 3.13553 0.00001 0.00003 -0.00079 -0.00076 3.13478 D34 -0.00182 0.00002 0.00001 -0.00092 -0.00091 -0.00273 D35 0.62327 -0.00386 0.00210 0.05078 0.05288 0.67615 D36 2.73549 -0.00327 0.00207 0.05478 0.05685 2.79234 D37 -1.54610 -0.00142 0.00210 0.05722 0.05933 -1.48678 D38 0.94092 -0.00036 -0.00113 -0.02640 -0.02752 0.91339 Item Value Threshold Converged? Maximum Force 0.009863 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.097022 0.001800 NO RMS Displacement 0.023688 0.001200 NO Predicted change in Energy=-6.578185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.867957 -1.039301 0.135583 2 6 0 -1.615801 -1.397437 0.631072 3 6 0 -0.535024 -0.496995 0.571565 4 6 0 -0.726828 0.773217 0.001190 5 6 0 -1.994149 1.123261 -0.497143 6 6 0 -3.059426 0.227405 -0.429351 7 1 0 -3.696398 -1.744168 0.184378 8 1 0 -1.471104 -2.384843 1.066169 9 1 0 -2.145510 2.105918 -0.943370 10 1 0 -4.036397 0.509170 -0.817462 11 6 0 0.363460 1.801030 -0.136488 12 6 0 0.778091 -0.922545 1.133591 13 1 0 0.117631 2.729387 0.425746 14 1 0 0.533162 2.052935 -1.205101 15 1 0 0.847112 -0.625844 2.199230 16 1 0 0.896689 -2.022432 1.107475 17 16 0 2.180703 -0.144245 0.253644 18 8 0 1.631190 1.440750 0.412121 19 8 0 2.130715 -0.574454 -1.143091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393437 0.000000 3 C 2.434492 1.407983 0.000000 4 C 2.808508 2.428737 1.405544 0.000000 5 C 2.416724 2.787460 2.428252 1.406047 0.000000 6 C 1.400126 2.418401 2.810550 2.433987 1.393546 7 H 1.088822 2.156071 3.420473 3.897323 3.403567 8 H 2.151203 1.088677 2.164451 3.414889 3.876121 9 H 3.402715 3.877235 3.415237 2.163549 1.089791 10 H 2.161321 3.404804 3.898894 3.419526 2.156499 11 C 4.310866 3.838856 2.567008 1.504687 2.479468 12 C 3.781973 2.491739 1.490382 2.534309 3.811814 13 H 4.816735 4.480806 3.294960 2.172547 2.809089 14 H 4.788211 4.460341 3.286290 2.163421 2.784384 15 H 4.269816 3.020002 2.139206 3.044017 4.289821 16 H 4.010446 2.632524 2.159621 3.416917 4.563674 17 S 5.128745 4.015766 2.756933 3.059282 4.427148 18 O 5.144847 4.318124 2.910801 2.484898 3.751086 19 O 5.180523 4.226268 3.170522 3.360231 4.507104 6 7 8 9 10 6 C 0.000000 7 H 2.160901 0.000000 8 H 3.403408 2.477893 0.000000 9 H 2.151341 4.301189 4.965884 0.000000 10 H 1.088344 2.489340 4.301640 2.478086 0.000000 11 C 3.778653 5.399429 4.725838 2.653102 4.635879 12 C 4.300199 4.647270 2.683605 4.693911 5.388479 13 H 4.133376 5.883687 5.393474 2.717536 4.871435 14 H 4.103783 5.851309 5.373046 2.691950 4.838837 15 H 4.785240 5.094484 3.122824 5.127792 5.851269 16 H 4.803587 4.693185 2.395723 5.523062 5.869389 17 S 5.297505 6.091376 4.360753 5.021175 6.342440 18 O 4.917537 6.211181 4.968618 4.067342 5.873778 19 O 5.299997 6.089799 4.596895 5.050781 6.270052 11 12 13 14 15 11 C 0.000000 12 C 3.033625 0.000000 13 H 1.112828 3.778076 0.000000 14 H 1.110940 3.792486 1.813813 0.000000 15 H 3.402826 1.108324 3.864578 4.343259 0.000000 16 H 4.055939 1.106570 4.863277 4.699869 1.773371 17 S 2.690478 1.829584 3.541701 3.109651 2.407427 18 O 1.427555 2.614089 1.987871 2.048376 2.842420 19 O 3.127198 2.670963 4.174820 3.075580 3.580697 16 17 18 19 16 H 0.000000 17 S 2.430083 0.000000 18 O 3.607858 1.685019 0.000000 19 O 2.946949 1.462343 2.594082 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922612 -0.870201 0.145494 2 6 0 1.690837 -1.439732 -0.170785 3 6 0 0.544198 -0.636066 -0.318271 4 6 0 0.649146 0.754038 -0.138963 5 6 0 1.896740 1.317683 0.181629 6 6 0 3.027370 0.514978 0.320593 7 1 0 3.802616 -1.501150 0.259634 8 1 0 1.613846 -2.517674 -0.302432 9 1 0 1.981021 2.394713 0.324975 10 1 0 3.988291 0.962009 0.568156 11 6 0 -0.515103 1.701099 -0.247049 12 6 0 -0.744640 -1.293192 -0.676488 13 1 0 -0.357103 2.445431 -1.059080 14 1 0 -0.677911 2.234697 0.713656 15 1 0 -0.862933 -1.317807 -1.778206 16 1 0 -0.775452 -2.345505 -0.335630 17 16 0 -2.182283 -0.394696 0.011455 18 8 0 -1.763531 1.113317 -0.612912 19 8 0 -2.064319 -0.404720 1.468998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0925729 0.7508057 0.6293432 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 343.5424067034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003723 0.000641 -0.000373 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778968840583E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9977 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 -0.000145678 0.000106248 -0.000099486 2 6 0.000160685 0.000130000 0.000017703 3 6 0.000768006 -0.000420958 0.000095905 4 6 0.000464516 -0.000584305 0.000630516 5 6 0.000174511 0.000244874 -0.000006063 6 6 -0.000158597 -0.000173983 0.000036748 7 1 0.000025939 -0.000013927 0.000053224 8 1 0.000005470 -0.000028793 0.000002759 9 1 -0.000065506 -0.000034162 -0.000080056 10 1 0.000037363 0.000039521 -0.000011493 11 6 -0.000226038 0.000762887 0.000163561 12 6 0.000310382 0.000562056 -0.001447550 13 1 0.000205705 -0.000394822 -0.000214736 14 1 -0.000062456 -0.000113532 -0.000388960 15 1 0.000077254 -0.000086053 0.000212914 16 1 -0.000005320 0.000414166 -0.000092842 17 16 -0.001792502 -0.000551283 0.000819427 18 8 0.000209878 0.000105233 0.000077719 19 8 0.000016389 0.000036835 0.000230711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792502 RMS 0.000421076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005737455 RMS 0.001127870 Search for a local minimum. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 22 23 25 24 26 27 DE= -8.79D-05 DEPred=-6.58D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.0874D-01 4.9571D-01 Trust test= 1.34D+00 RLast= 1.65D-01 DXMaxT set to 2.09D-01 ITU= 1 0 -1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.01342 0.01652 0.01796 0.02061 Eigenvalues --- 0.02084 0.02109 0.02119 0.02124 0.02136 Eigenvalues --- 0.03485 0.05095 0.07140 0.07357 0.12056 Eigenvalues --- 0.12306 0.12979 0.15368 0.15999 0.16000 Eigenvalues --- 0.16003 0.16017 0.17841 0.22000 0.22561 Eigenvalues --- 0.23305 0.24448 0.24718 0.25850 0.32106 Eigenvalues --- 0.32512 0.32569 0.33549 0.34406 0.34869 Eigenvalues --- 0.34920 0.34998 0.35001 0.36592 0.39213 Eigenvalues --- 0.40378 0.41280 0.43223 0.44183 0.45750 Eigenvalues --- 0.46248 0.51233 0.89380 1.02776 1.06840 Eigenvalues --- 5.52296 RFO step: Lambda=-4.38961638D-05 EMin= 1.34252801D-03 Quartic linear search produced a step of 1.20254. Iteration 1 RMS(Cart)= 0.04362111 RMS(Int)= 0.00115210 Iteration 2 RMS(Cart)= 0.00193155 RMS(Int)= 0.00001262 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00001247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00039 0.00057 -0.00003 0.00054 2.63376 R2 2.64586 0.00032 -0.00104 0.00033 -0.00072 2.64514 R3 2.05757 -0.00001 -0.00008 0.00000 -0.00009 2.05749 R4 2.66070 -0.00024 -0.00010 0.00021 0.00011 2.66081 R5 2.05730 0.00003 0.00011 0.00005 0.00016 2.05746 R6 2.65609 -0.00127 0.00083 -0.00050 0.00034 2.65643 R7 2.81641 -0.00042 -0.00145 0.00125 -0.00020 2.81621 R8 2.65704 -0.00019 -0.00073 0.00071 -0.00001 2.65703 R9 2.84345 -0.00136 0.00206 -0.00042 0.00165 2.84509 R10 2.63342 0.00026 0.00069 -0.00014 0.00055 2.63397 R11 2.05941 0.00001 0.00005 0.00003 0.00008 2.05949 R12 2.05667 -0.00002 -0.00011 0.00001 -0.00010 2.05657 R13 2.10294 -0.00048 -0.00121 -0.00161 -0.00281 2.10013 R14 2.09937 0.00034 0.00082 0.00117 0.00200 2.10137 R15 2.69769 -0.00085 -0.00118 0.00014 -0.00104 2.69665 R16 2.09443 0.00019 0.00197 -0.00001 0.00196 2.09639 R17 2.09112 -0.00041 0.00099 -0.00044 0.00055 2.09166 R18 3.18422 -0.00019 0.00785 0.00008 0.00794 3.19216 R19 2.76343 -0.00023 0.00057 0.00039 0.00097 2.76440 A1 2.09311 0.00012 -0.00026 -0.00003 -0.00029 2.09282 A2 2.09601 -0.00011 -0.00028 -0.00023 -0.00052 2.09549 A3 2.09406 -0.00001 0.00055 0.00026 0.00081 2.09487 A4 2.10642 -0.00035 0.00095 0.00023 0.00119 2.10761 A5 2.08824 0.00017 -0.00125 0.00006 -0.00119 2.08705 A6 2.08852 0.00018 0.00029 -0.00029 0.00000 2.08852 A7 2.08329 0.00003 -0.00104 -0.00017 -0.00122 2.08207 A8 2.06890 0.00174 -0.00390 -0.00046 -0.00438 2.06452 A9 2.13093 -0.00177 0.00491 0.00059 0.00549 2.13642 A10 2.08496 0.00096 0.00010 0.00011 0.00021 2.08517 A11 2.15983 -0.00351 0.00180 0.00112 0.00290 2.16273 A12 2.03825 0.00255 -0.00191 -0.00132 -0.00324 2.03501 A13 2.10799 -0.00070 0.00058 0.00003 0.00061 2.10860 A14 2.08839 0.00044 0.00018 0.00036 0.00054 2.08893 A15 2.08680 0.00026 -0.00076 -0.00039 -0.00115 2.08565 A16 2.09058 -0.00005 -0.00033 -0.00016 -0.00049 2.09009 A17 2.09540 0.00008 0.00061 0.00034 0.00095 2.09634 A18 2.09720 -0.00003 -0.00028 -0.00017 -0.00045 2.09675 A19 1.94287 0.00222 0.00628 0.00010 0.00639 1.94926 A20 1.93220 0.00034 -0.00523 -0.00105 -0.00628 1.92592 A21 2.02185 -0.00574 -0.00668 -0.00138 -0.00807 2.01378 A22 1.90770 -0.00026 0.00070 0.00075 0.00146 1.90916 A23 1.78498 0.00086 0.00093 -0.00167 -0.00072 1.78426 A24 1.86631 0.00278 0.00473 0.00344 0.00812 1.87443 A25 1.91879 0.00022 0.00246 -0.00412 -0.00167 1.91712 A26 1.94909 -0.00004 -0.00199 -0.00256 -0.00457 1.94452 A27 1.85678 -0.00005 -0.00652 0.00315 -0.00338 1.85340 A28 1.93415 0.00009 -0.00556 -0.00301 -0.00857 1.92558 A29 2.08387 -0.00341 -0.01818 0.00015 -0.01803 2.06584 D1 0.00076 0.00013 -0.00075 0.00058 -0.00016 0.00060 D2 -3.13780 0.00026 0.00012 -0.00091 -0.00079 -3.13859 D3 3.13900 -0.00001 0.00019 0.00031 0.00050 3.13949 D4 0.00044 0.00011 0.00105 -0.00119 -0.00013 0.00031 D5 0.00354 -0.00012 0.00063 -0.00113 -0.00050 0.00304 D6 3.14105 -0.00013 0.00081 -0.00054 0.00027 3.14132 D7 -3.13470 0.00003 -0.00030 -0.00085 -0.00115 -3.13586 D8 0.00281 0.00001 -0.00012 -0.00026 -0.00038 0.00243 D9 -0.00364 0.00009 -0.00015 0.00100 0.00084 -0.00279 D10 3.12631 0.00051 -0.00419 -0.00283 -0.00698 3.11933 D11 3.13493 -0.00003 -0.00102 0.00250 0.00146 3.13639 D12 -0.01831 0.00038 -0.00505 -0.00133 -0.00636 -0.02467 D13 0.00222 -0.00033 0.00116 -0.00201 -0.00086 0.00136 D14 -3.12073 -0.00001 0.00176 0.00477 0.00654 -3.11420 D15 -3.12730 -0.00079 0.00538 0.00196 0.00737 -3.11993 D16 0.03293 -0.00046 0.00598 0.00875 0.01477 0.04770 D17 -1.58950 -0.00014 0.03535 0.01914 0.05449 -1.53501 D18 0.46730 -0.00009 0.02759 0.01883 0.04643 0.51373 D19 1.54011 0.00030 0.03117 0.01520 0.04636 1.58647 D20 -2.68628 0.00035 0.02341 0.01489 0.03830 -2.64797 D21 0.00207 0.00035 -0.00129 0.00149 0.00021 0.00227 D22 -3.13768 0.00024 0.00001 0.00112 0.00113 -3.13654 D23 3.12630 -0.00001 -0.00181 -0.00481 -0.00659 3.11970 D24 -0.01345 -0.00013 -0.00051 -0.00517 -0.00567 -0.01912 D25 -2.07920 -0.00021 -0.05827 -0.02752 -0.08578 -2.16498 D26 2.07828 -0.00163 -0.05987 -0.02782 -0.08766 1.99062 D27 -0.04998 -0.00133 -0.05693 -0.03054 -0.08751 -0.13748 D28 1.08057 0.00012 -0.05770 -0.02091 -0.07861 1.00196 D29 -1.04513 -0.00130 -0.05930 -0.02121 -0.08049 -1.12562 D30 3.10980 -0.00100 -0.05637 -0.02394 -0.08034 3.02946 D31 -0.00497 -0.00013 0.00039 0.00009 0.00048 -0.00449 D32 3.14071 -0.00011 0.00020 -0.00050 -0.00030 3.14041 D33 3.13478 -0.00001 -0.00091 0.00046 -0.00044 3.13433 D34 -0.00273 0.00000 -0.00109 -0.00013 -0.00122 -0.00395 D35 0.67615 -0.00222 0.06359 0.02437 0.08794 0.76409 D36 2.79234 -0.00202 0.06837 0.02257 0.09093 2.88327 D37 -1.48678 -0.00087 0.07134 0.02399 0.09536 -1.39141 D38 0.91339 -0.00001 -0.03310 -0.00390 -0.03700 0.87640 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.176436 0.001800 NO RMS Displacement 0.044324 0.001200 NO Predicted change in Energy=-1.612472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875727 -1.033331 0.148576 2 6 0 -1.619582 -1.398041 0.629775 3 6 0 -0.534630 -0.503180 0.561394 4 6 0 -0.727450 0.769706 -0.003086 5 6 0 -1.998464 1.126526 -0.486978 6 6 0 -3.067460 0.235324 -0.410925 7 1 0 -3.706345 -1.734959 0.205349 8 1 0 -1.475803 -2.387221 1.061340 9 1 0 -2.150744 2.110719 -0.929596 10 1 0 -4.046873 0.523448 -0.787904 11 6 0 0.365193 1.793623 -0.159395 12 6 0 0.776939 -0.939517 1.118454 13 1 0 0.100878 2.754544 0.332380 14 1 0 0.573648 1.975278 -1.236467 15 1 0 0.828865 -0.690884 2.198346 16 1 0 0.900790 -2.037178 1.048147 17 16 0 2.194879 -0.109176 0.300739 18 8 0 1.605236 1.465171 0.465707 19 8 0 2.186807 -0.510042 -1.106097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393724 0.000000 3 C 2.435614 1.408039 0.000000 4 C 2.808743 2.428074 1.405723 0.000000 5 C 2.416300 2.786418 2.428546 1.406040 0.000000 6 C 1.399746 2.418117 2.811765 2.434654 1.393835 7 H 1.088775 2.155976 3.421086 3.897514 3.403568 8 H 2.150800 1.088759 2.164570 3.414561 3.875162 9 H 3.401927 3.876231 3.415750 2.163909 1.089833 10 H 2.161514 3.404949 3.900054 3.419817 2.156441 11 C 4.311622 3.840422 2.569927 1.505559 2.477741 12 C 3.780402 2.488447 1.490275 2.538205 3.814290 13 H 4.820991 4.504707 3.327023 2.176751 2.780112 14 H 4.782077 4.435358 3.256277 2.160437 2.810316 15 H 4.247685 2.992555 2.138683 3.066227 4.302062 16 H 4.009865 2.633592 2.156504 3.410990 4.557554 17 S 5.156380 4.039746 2.770090 3.066717 4.442024 18 O 5.140245 4.315594 2.909053 2.478884 3.742852 19 O 5.241878 4.276727 3.191676 3.368573 4.536315 6 7 8 9 10 6 C 0.000000 7 H 2.161015 0.000000 8 H 3.402745 2.476587 0.000000 9 H 2.150929 4.300842 4.964961 0.000000 10 H 1.088292 2.490565 4.301406 2.476855 0.000000 11 C 3.778183 5.400126 4.728522 2.650226 4.634079 12 C 4.301007 4.643956 2.678424 4.697849 5.389215 13 H 4.115499 5.887845 5.427250 2.660243 4.841142 14 H 4.119056 5.844916 5.339622 2.744964 4.863973 15 H 4.779907 5.062635 3.079260 5.148891 5.845093 16 H 4.800017 4.693329 2.402270 5.516192 5.865770 17 S 5.321405 6.121823 4.386560 5.032504 6.367481 18 O 4.910712 6.206571 4.968753 4.058447 5.865554 19 O 5.352210 6.160321 4.651484 5.070886 6.326777 11 12 13 14 15 11 C 0.000000 12 C 3.045077 0.000000 13 H 1.111338 3.836803 0.000000 14 H 1.111996 3.752734 1.814400 0.000000 15 H 3.456402 1.109361 3.985319 4.355628 0.000000 16 H 4.052167 1.106861 4.910476 4.628853 1.772185 17 S 2.679575 1.835396 3.547779 3.055542 2.409417 18 O 1.427004 2.625772 1.985788 2.054697 2.872867 19 O 3.085676 2.668484 4.132534 2.965820 3.577158 16 17 18 19 16 H 0.000000 17 S 2.439360 0.000000 18 O 3.619659 1.689219 0.000000 19 O 2.937133 1.462856 2.590417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938715 -0.861246 0.140611 2 6 0 1.704814 -1.440826 -0.149283 3 6 0 0.550623 -0.646216 -0.287163 4 6 0 0.651170 0.746599 -0.125870 5 6 0 1.900622 1.320522 0.168118 6 6 0 3.038396 0.525999 0.298425 7 1 0 3.823612 -1.486648 0.246729 8 1 0 1.632917 -2.520687 -0.268150 9 1 0 1.981716 2.399478 0.298556 10 1 0 4.000199 0.982007 0.525077 11 6 0 -0.519101 1.689431 -0.216657 12 6 0 -0.734569 -1.320305 -0.625993 13 1 0 -0.350608 2.480940 -0.978363 14 1 0 -0.711897 2.162647 0.770982 15 1 0 -0.837480 -1.402943 -1.727475 16 1 0 -0.763422 -2.355324 -0.234784 17 16 0 -2.194016 -0.392116 -0.011862 18 8 0 -1.744049 1.103486 -0.655418 19 8 0 -2.112800 -0.362155 1.448430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1129225 0.7455873 0.6243272 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 343.3834744365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005771 0.002111 -0.000152 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779045531029E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9977 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 0.000078516 -0.000045980 -0.000008876 2 6 -0.000103596 0.000037893 -0.000037131 3 6 0.000802313 0.000287453 0.000176264 4 6 0.000136372 -0.000234154 0.000510637 5 6 -0.000023147 -0.000000943 -0.000064746 6 6 -0.000025308 0.000049604 0.000005887 7 1 0.000002344 0.000001411 0.000018420 8 1 0.000027478 -0.000006552 -0.000010836 9 1 -0.000015567 -0.000017272 -0.000004109 10 1 0.000012531 -0.000005165 -0.000003116 11 6 -0.000187685 -0.000154957 -0.000427705 12 6 0.002051791 0.001890842 -0.001016150 13 1 -0.000022590 -0.000095330 0.000050587 14 1 0.000045505 0.000084419 -0.000022565 15 1 -0.000020002 -0.000085744 -0.000256301 16 1 0.000605984 0.000768694 -0.000535242 17 16 -0.004477342 -0.001644079 0.001669401 18 8 0.000580198 -0.001029311 -0.000034642 19 8 0.000532205 0.000199170 -0.000009775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004477342 RMS 0.000824833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015365472 RMS 0.003062077 Search for a local minimum. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 25 24 26 27 28 DE= -7.67D-06 DEPred=-1.61D-05 R= 4.76D-01 Trust test= 4.76D-01 RLast= 2.80D-01 DXMaxT set to 2.09D-01 ITU= 0 1 0 -1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.01344 0.01659 0.01755 0.02062 Eigenvalues --- 0.02084 0.02109 0.02118 0.02124 0.02134 Eigenvalues --- 0.02952 0.05030 0.07007 0.07219 0.11702 Eigenvalues --- 0.12256 0.12913 0.15368 0.15939 0.16000 Eigenvalues --- 0.16002 0.16017 0.17875 0.22000 0.22387 Eigenvalues --- 0.22829 0.24154 0.24472 0.25798 0.30899 Eigenvalues --- 0.32413 0.32547 0.33580 0.34353 0.34868 Eigenvalues --- 0.34920 0.34995 0.35001 0.36485 0.38929 Eigenvalues --- 0.40162 0.41212 0.42900 0.44195 0.45740 Eigenvalues --- 0.46100 0.50788 0.88422 1.02484 1.04074 Eigenvalues --- 6.75832 RFO step: Lambda=-1.43008889D-04 EMin= 1.89423327D-03 Quartic linear search produced a step of -0.41215. Iteration 1 RMS(Cart)= 0.00714942 RMS(Int)= 0.00005101 Iteration 2 RMS(Cart)= 0.00007970 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63376 0.00081 -0.00022 0.00061 0.00039 2.63414 R2 2.64514 0.00134 0.00030 -0.00086 -0.00056 2.64458 R3 2.05749 0.00000 0.00004 -0.00007 -0.00003 2.05745 R4 2.66081 -0.00042 -0.00004 -0.00032 -0.00036 2.66044 R5 2.05746 0.00001 -0.00006 0.00025 0.00019 2.05764 R6 2.65643 -0.00412 -0.00014 -0.00028 -0.00042 2.65601 R7 2.81621 0.00089 0.00008 -0.00268 -0.00259 2.81362 R8 2.65703 -0.00081 0.00001 0.00016 0.00016 2.65719 R9 2.84509 -0.00448 -0.00068 0.00144 0.00076 2.84585 R10 2.63397 0.00042 -0.00023 0.00078 0.00056 2.63452 R11 2.05949 -0.00001 -0.00003 0.00008 0.00005 2.05953 R12 2.05657 -0.00001 0.00004 -0.00013 -0.00009 2.05648 R13 2.10013 -0.00005 0.00116 -0.00414 -0.00298 2.09715 R14 2.10137 0.00004 -0.00082 0.00285 0.00202 2.10339 R15 2.69665 -0.00164 0.00043 -0.00034 0.00009 2.69674 R16 2.09639 -0.00027 -0.00081 0.00265 0.00184 2.09823 R17 2.09166 -0.00066 -0.00023 -0.00018 -0.00041 2.09126 R18 3.19216 -0.00019 -0.00327 0.00255 -0.00072 3.19144 R19 2.76440 -0.00005 -0.00040 0.00039 -0.00001 2.76439 A1 2.09282 0.00042 0.00012 -0.00040 -0.00028 2.09254 A2 2.09549 -0.00022 0.00021 -0.00070 -0.00049 2.09500 A3 2.09487 -0.00020 -0.00033 0.00111 0.00077 2.09564 A4 2.10761 -0.00135 -0.00049 0.00098 0.00049 2.10811 A5 2.08705 0.00070 0.00049 -0.00096 -0.00047 2.08658 A6 2.08852 0.00065 0.00000 -0.00003 -0.00003 2.08849 A7 2.08207 0.00022 0.00050 -0.00055 -0.00005 2.08202 A8 2.06452 0.00569 0.00181 -0.00202 -0.00021 2.06431 A9 2.13642 -0.00589 -0.00226 0.00248 0.00022 2.13664 A10 2.08517 0.00303 -0.00008 -0.00020 -0.00029 2.08488 A11 2.16273 -0.01227 -0.00120 0.00393 0.00274 2.16547 A12 2.03501 0.00922 0.00134 -0.00381 -0.00247 2.03254 A13 2.10860 -0.00227 -0.00025 0.00061 0.00036 2.10897 A14 2.08893 0.00116 -0.00022 0.00102 0.00080 2.08973 A15 2.08565 0.00112 0.00047 -0.00164 -0.00116 2.08449 A16 2.09009 -0.00005 0.00020 -0.00044 -0.00024 2.08985 A17 2.09634 0.00003 -0.00039 0.00114 0.00075 2.09710 A18 2.09675 0.00002 0.00019 -0.00070 -0.00051 2.09624 A19 1.94926 0.00487 -0.00263 0.00636 0.00372 1.95298 A20 1.92592 0.00221 0.00259 -0.00645 -0.00387 1.92205 A21 2.01378 -0.01537 0.00333 -0.00547 -0.00215 2.01163 A22 1.90916 -0.00094 -0.00060 0.00263 0.00203 1.91119 A23 1.78426 0.00377 0.00030 0.00110 0.00140 1.78566 A24 1.87443 0.00587 -0.00335 0.00269 -0.00066 1.87378 A25 1.91712 0.00006 0.00069 0.00085 0.00154 1.91866 A26 1.94452 0.00084 0.00188 -0.00473 -0.00285 1.94168 A27 1.85340 0.00011 0.00139 -0.00383 -0.00243 1.85097 A28 1.92558 0.00005 0.00353 -0.00452 -0.00099 1.92459 A29 2.06584 -0.00781 0.00743 -0.00653 0.00090 2.06674 D1 0.00060 0.00017 0.00007 0.00071 0.00078 0.00138 D2 -3.13859 0.00029 0.00032 0.00060 0.00092 -3.13767 D3 3.13949 0.00000 -0.00020 0.00149 0.00128 3.14077 D4 0.00031 0.00012 0.00005 0.00137 0.00142 0.00173 D5 0.00304 -0.00008 0.00021 -0.00031 -0.00011 0.00293 D6 3.14132 -0.00016 -0.00011 -0.00053 -0.00064 3.14068 D7 -3.13586 0.00009 0.00048 -0.00108 -0.00061 -3.13647 D8 0.00243 0.00001 0.00016 -0.00130 -0.00114 0.00128 D9 -0.00279 0.00002 -0.00035 -0.00014 -0.00048 -0.00328 D10 3.11933 0.00059 0.00288 -0.00510 -0.00223 3.11710 D11 3.13639 -0.00009 -0.00060 -0.00002 -0.00062 3.13577 D12 -0.02467 0.00047 0.00262 -0.00498 -0.00237 -0.02704 D13 0.00136 -0.00031 0.00035 -0.00083 -0.00048 0.00088 D14 -3.11420 0.00013 -0.00269 0.00321 0.00051 -3.11369 D15 -3.11993 -0.00103 -0.00304 0.00440 0.00135 -3.11858 D16 0.04770 -0.00060 -0.00609 0.00844 0.00234 0.05004 D17 -1.53501 -0.00026 -0.02246 0.03653 0.01407 -1.52094 D18 0.51373 0.00042 -0.01914 0.02944 0.01030 0.52403 D19 1.58647 0.00040 -0.01911 0.03137 0.01226 1.59874 D20 -2.64797 0.00108 -0.01579 0.02428 0.00849 -2.63948 D21 0.00227 0.00040 -0.00008 0.00124 0.00115 0.00342 D22 -3.13654 0.00030 -0.00047 0.00254 0.00208 -3.13447 D23 3.11970 -0.00031 0.00272 -0.00240 0.00031 3.12002 D24 -0.01912 -0.00041 0.00234 -0.00109 0.00124 -0.01788 D25 -2.16498 0.00056 0.03535 -0.03633 -0.00098 -2.16597 D26 1.99062 -0.00313 0.03613 -0.03953 -0.00340 1.98722 D27 -0.13748 -0.00142 0.03607 -0.03400 0.00206 -0.13542 D28 1.00196 0.00106 0.03240 -0.03245 -0.00005 1.00191 D29 -1.12562 -0.00263 0.03317 -0.03565 -0.00247 -1.12809 D30 3.02946 -0.00092 0.03311 -0.03012 0.00300 3.03245 D31 -0.00449 -0.00020 -0.00020 -0.00066 -0.00086 -0.00535 D32 3.14041 -0.00012 0.00012 -0.00046 -0.00033 3.14008 D33 3.13433 -0.00010 0.00018 -0.00196 -0.00178 3.13255 D34 -0.00395 -0.00002 0.00050 -0.00175 -0.00125 -0.00520 D35 0.76409 -0.00427 -0.03624 0.01669 -0.01954 0.74455 D36 2.88327 -0.00403 -0.03748 0.02232 -0.01516 2.86811 D37 -1.39141 -0.00112 -0.03930 0.02679 -0.01253 -1.40394 D38 0.87640 0.00147 0.01525 0.00842 0.02366 0.90006 Item Value Threshold Converged? Maximum Force 0.015365 0.000450 NO RMS Force 0.003062 0.000300 NO Maximum Displacement 0.027505 0.001800 NO RMS Displacement 0.007185 0.001200 NO Predicted change in Energy=-9.148400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874217 -1.032856 0.149449 2 6 0 -1.616855 -1.397316 0.628246 3 6 0 -0.532428 -0.502136 0.559674 4 6 0 -0.726325 0.771089 -0.003119 5 6 0 -1.998088 1.127401 -0.485662 6 6 0 -3.067143 0.235887 -0.408702 7 1 0 -3.704171 -1.735105 0.207896 8 1 0 -1.472092 -2.387214 1.058081 9 1 0 -2.151899 2.111053 -0.929014 10 1 0 -4.046768 0.524554 -0.784572 11 6 0 0.363483 1.798243 -0.161846 12 6 0 0.777982 -0.937651 1.116436 13 1 0 0.101450 2.758817 0.328264 14 1 0 0.568289 1.975625 -1.241433 15 1 0 0.825627 -0.702387 2.200512 16 1 0 0.903692 -2.034147 1.035451 17 16 0 2.182758 -0.111513 0.312952 18 8 0 1.605652 1.468957 0.458690 19 8 0 2.191213 -0.520490 -1.091542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393929 0.000000 3 C 2.435965 1.407847 0.000000 4 C 2.809081 2.427684 1.405502 0.000000 5 C 2.416129 2.785736 2.428226 1.406125 0.000000 6 C 1.399450 2.417839 2.811976 2.435234 1.394130 7 H 1.088757 2.155848 3.421098 3.897833 3.403774 8 H 2.150780 1.088858 2.164462 3.414264 3.874576 9 H 3.401322 3.875563 3.415793 2.164497 1.089858 10 H 2.161665 3.405013 3.900215 3.420057 2.156353 11 C 4.312161 3.841560 2.571962 1.505961 2.476269 12 C 3.779245 2.486939 1.488902 2.536954 3.812837 13 H 4.823210 4.507328 3.330040 2.178552 2.780657 14 H 4.778741 4.432527 3.254976 2.158785 2.806594 15 H 4.243221 2.986749 2.139337 3.071755 4.305465 16 H 4.007516 2.631450 2.153105 3.406602 4.552966 17 S 5.142821 4.023650 2.754213 3.056411 4.433077 18 O 5.140421 4.316112 2.909775 2.477580 3.741043 19 O 5.240340 4.269412 3.185133 3.371181 4.542343 6 7 8 9 10 6 C 0.000000 7 H 2.161205 0.000000 8 H 3.402396 2.475932 0.000000 9 H 2.150498 4.300586 4.964383 0.000000 10 H 1.088243 2.491671 4.301479 2.475555 0.000000 11 C 3.777709 5.400654 4.730286 2.648310 4.632536 12 C 4.299793 4.642313 2.677213 4.697091 5.387958 13 H 4.116828 5.890040 5.430498 2.660437 4.841285 14 H 4.115398 5.841574 5.337161 2.741418 4.859330 15 H 4.779332 5.055304 3.069740 5.155099 5.844343 16 H 4.796474 4.691127 2.401982 5.511665 5.862294 17 S 5.310643 6.107620 4.369435 5.027080 6.357368 18 O 4.909973 6.206700 4.970094 4.056747 5.864081 19 O 5.356181 6.157871 4.639541 5.080753 6.332357 11 12 13 14 15 11 C 0.000000 12 C 3.048102 0.000000 13 H 1.109762 3.839634 0.000000 14 H 1.113068 3.753758 1.815290 0.000000 15 H 3.470946 1.110333 4.001210 4.368634 0.000000 16 H 4.051242 1.106646 4.910826 4.623308 1.771171 17 S 2.679993 1.816999 3.545543 3.062478 2.398712 18 O 1.427052 2.628579 1.985793 2.055055 2.890868 19 O 3.095392 2.654508 4.139663 2.981097 3.568688 16 17 18 19 16 H 0.000000 17 S 2.419615 0.000000 18 O 3.618997 1.688839 0.000000 19 O 2.910836 1.462852 2.589208 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934776 -0.865013 0.137352 2 6 0 1.698455 -1.441444 -0.149484 3 6 0 0.545837 -0.644462 -0.284849 4 6 0 0.649747 0.747892 -0.123643 5 6 0 1.901202 1.318663 0.168366 6 6 0 3.037953 0.521644 0.295461 7 1 0 3.818167 -1.493056 0.240182 8 1 0 1.623859 -2.521288 -0.267748 9 1 0 1.985729 2.397128 0.300879 10 1 0 4.000877 0.976069 0.520290 11 6 0 -0.516537 1.696655 -0.210536 12 6 0 -0.739725 -1.315156 -0.622981 13 1 0 -0.349943 2.488882 -0.969611 14 1 0 -0.703316 2.165806 0.781397 15 1 0 -0.838867 -1.409874 -1.724816 16 1 0 -0.771343 -2.346546 -0.223106 17 16 0 -2.183926 -0.392715 -0.018938 18 8 0 -1.744849 1.113572 -0.643828 19 8 0 -2.116724 -0.374368 1.442255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1130140 0.7482252 0.6251450 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 343.5215009453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001720 0.000009 0.000410 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779349662849E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9977 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 0.000243440 -0.000216119 0.000126063 2 6 -0.000397774 -0.000117960 -0.000065678 3 6 -0.000864735 0.000751606 0.000227132 4 6 -0.000349554 0.000517054 0.000285517 5 6 -0.000291437 -0.000239984 -0.000096782 6 6 0.000178918 0.000297331 -0.000084726 7 1 -0.000027463 0.000011159 -0.000029208 8 1 0.000014733 0.000024105 0.000002464 9 1 0.000060125 0.000026343 0.000070421 10 1 -0.000038065 -0.000032629 0.000011347 11 6 0.000262029 -0.001302444 -0.001117866 12 6 -0.001224447 -0.000118902 0.001455736 13 1 -0.000319680 0.000319434 0.000251351 14 1 0.000093570 0.000260088 0.000421700 15 1 -0.000289699 -0.000075615 -0.000144372 16 1 0.000376211 -0.000404250 -0.000158150 17 16 0.002408858 0.001305884 -0.000635484 18 8 -0.000107294 -0.001123326 0.000162017 19 8 0.000272264 0.000118225 -0.000681482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408858 RMS 0.000589392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008116554 RMS 0.001615930 Search for a local minimum. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 25 24 26 27 28 29 DE= -3.04D-05 DEPred=-9.15D-05 R= 3.32D-01 Trust test= 3.32D-01 RLast= 4.50D-02 DXMaxT set to 2.09D-01 ITU= 0 0 1 0 -1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.01328 0.01654 0.01762 0.02066 Eigenvalues --- 0.02083 0.02109 0.02118 0.02124 0.02135 Eigenvalues --- 0.02814 0.05119 0.07189 0.07214 0.11734 Eigenvalues --- 0.12250 0.12869 0.15231 0.15968 0.16000 Eigenvalues --- 0.16003 0.16023 0.17843 0.21999 0.22324 Eigenvalues --- 0.22701 0.24342 0.24486 0.25837 0.31558 Eigenvalues --- 0.32385 0.32548 0.33620 0.34311 0.34869 Eigenvalues --- 0.34921 0.35001 0.35004 0.37016 0.39421 Eigenvalues --- 0.40143 0.41181 0.42729 0.44227 0.45756 Eigenvalues --- 0.46215 0.50632 0.89432 1.03376 1.13896 Eigenvalues --- 7.64595 RFO step: Lambda=-2.13384469D-05 EMin= 6.19627024D-04 Quartic linear search produced a step of -0.39888. Iteration 1 RMS(Cart)= 0.00445466 RMS(Int)= 0.00001249 Iteration 2 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 -0.00057 -0.00015 -0.00032 -0.00047 2.63367 R2 2.64458 -0.00034 0.00022 0.00030 0.00052 2.64510 R3 2.05745 0.00001 0.00001 0.00003 0.00004 2.05749 R4 2.66044 0.00036 0.00014 0.00007 0.00021 2.66066 R5 2.05764 -0.00002 -0.00007 -0.00007 -0.00015 2.05749 R6 2.65601 0.00074 0.00017 -0.00047 -0.00030 2.65571 R7 2.81362 -0.00040 0.00103 0.00064 0.00167 2.81529 R8 2.65719 0.00042 -0.00006 0.00003 -0.00004 2.65716 R9 2.84585 0.00177 -0.00030 -0.00037 -0.00067 2.84518 R10 2.63452 -0.00033 -0.00022 -0.00026 -0.00048 2.63404 R11 2.05953 -0.00001 -0.00002 -0.00006 -0.00007 2.05946 R12 2.05648 0.00002 0.00004 0.00004 0.00007 2.05656 R13 2.09715 0.00046 0.00119 0.00130 0.00249 2.09964 R14 2.10339 -0.00035 -0.00081 -0.00104 -0.00185 2.10154 R15 2.69674 0.00167 -0.00004 0.00016 0.00012 2.69686 R16 2.09823 -0.00017 -0.00073 -0.00068 -0.00142 2.09681 R17 2.09126 0.00045 0.00016 0.00025 0.00041 2.09167 R18 3.19144 -0.00030 0.00029 -0.00134 -0.00105 3.19039 R19 2.76439 0.00062 0.00000 0.00008 0.00008 2.76447 A1 2.09254 -0.00023 0.00011 0.00009 0.00020 2.09274 A2 2.09500 0.00015 0.00019 0.00018 0.00038 2.09538 A3 2.09564 0.00008 -0.00031 -0.00027 -0.00058 2.09507 A4 2.10811 0.00037 -0.00020 -0.00040 -0.00060 2.10751 A5 2.08658 -0.00017 0.00019 0.00041 0.00059 2.08717 A6 2.08849 -0.00021 0.00001 -0.00001 0.00000 2.08850 A7 2.08202 0.00022 0.00002 0.00041 0.00043 2.08245 A8 2.06431 -0.00169 0.00008 0.00057 0.00065 2.06496 A9 2.13664 0.00146 -0.00009 -0.00091 -0.00100 2.13564 A10 2.08488 -0.00126 0.00011 -0.00001 0.00011 2.08499 A11 2.16547 0.00474 -0.00109 -0.00133 -0.00243 2.16304 A12 2.03254 -0.00347 0.00099 0.00135 0.00234 2.03488 A13 2.10897 0.00090 -0.00014 -0.00022 -0.00036 2.10860 A14 2.08973 -0.00053 -0.00032 -0.00028 -0.00060 2.08913 A15 2.08449 -0.00037 0.00046 0.00050 0.00096 2.08545 A16 2.08985 0.00001 0.00010 0.00013 0.00022 2.09007 A17 2.09710 -0.00005 -0.00030 -0.00034 -0.00064 2.09645 A18 2.09624 0.00004 0.00020 0.00022 0.00042 2.09666 A19 1.95298 -0.00368 -0.00149 -0.00291 -0.00440 1.94859 A20 1.92205 0.00000 0.00154 0.00336 0.00490 1.92695 A21 2.01163 0.00812 0.00086 0.00088 0.00173 2.01336 A22 1.91119 0.00040 -0.00081 -0.00086 -0.00167 1.90952 A23 1.78566 -0.00138 -0.00056 -0.00065 -0.00120 1.78446 A24 1.87378 -0.00372 0.00026 -0.00013 0.00013 1.87390 A25 1.91866 -0.00049 -0.00061 -0.00007 -0.00069 1.91797 A26 1.94168 0.00053 0.00114 0.00137 0.00250 1.94418 A27 1.85097 0.00004 0.00097 0.00176 0.00273 1.85370 A28 1.92459 -0.00051 0.00039 -0.00007 0.00032 1.92491 A29 2.06674 0.00567 -0.00036 0.00002 -0.00034 2.06640 D1 0.00138 -0.00014 -0.00031 -0.00033 -0.00064 0.00074 D2 -3.13767 -0.00032 -0.00037 0.00040 0.00003 -3.13764 D3 3.14077 0.00005 -0.00051 -0.00030 -0.00081 3.13997 D4 0.00173 -0.00013 -0.00057 0.00043 -0.00013 0.00159 D5 0.00293 0.00017 0.00004 0.00049 0.00053 0.00346 D6 3.14068 0.00015 0.00026 0.00022 0.00048 3.14116 D7 -3.13647 -0.00002 0.00024 0.00045 0.00069 -3.13578 D8 0.00128 -0.00003 0.00046 0.00019 0.00064 0.00193 D9 -0.00328 -0.00019 0.00019 -0.00009 0.00011 -0.00317 D10 3.11710 -0.00062 0.00089 0.00363 0.00452 3.12162 D11 3.13577 0.00000 0.00025 -0.00081 -0.00057 3.13520 D12 -0.02704 -0.00044 0.00095 0.00290 0.00385 -0.02319 D13 0.00088 0.00048 0.00019 0.00034 0.00053 0.00142 D14 -3.11369 0.00021 -0.00020 -0.00009 -0.00029 -3.11398 D15 -3.11858 0.00097 -0.00054 -0.00355 -0.00409 -3.12266 D16 0.05004 0.00071 -0.00093 -0.00398 -0.00491 0.04513 D17 -1.52094 0.00040 -0.00561 -0.00124 -0.00686 -1.52780 D18 0.52403 0.00046 -0.00411 0.00171 -0.00240 0.52163 D19 1.59874 -0.00007 -0.00489 0.00261 -0.00228 1.59645 D20 -2.63948 0.00000 -0.00339 0.00557 0.00218 -2.63730 D21 0.00342 -0.00046 -0.00046 -0.00019 -0.00065 0.00278 D22 -3.13447 -0.00028 -0.00083 -0.00098 -0.00181 -3.13627 D23 3.12002 -0.00009 -0.00013 0.00017 0.00005 3.12006 D24 -0.01788 0.00009 -0.00049 -0.00062 -0.00111 -0.01899 D25 -2.16597 0.00025 0.00039 0.00485 0.00524 -2.16073 D26 1.98722 0.00226 0.00136 0.00558 0.00694 1.99416 D27 -0.13542 0.00132 -0.00082 0.00250 0.00167 -0.13375 D28 1.00191 -0.00003 0.00002 0.00445 0.00447 1.00637 D29 -1.12809 0.00197 0.00099 0.00518 0.00617 -1.12193 D30 3.03245 0.00104 -0.00120 0.00209 0.00090 3.03335 D31 -0.00535 0.00013 0.00034 -0.00023 0.00012 -0.00523 D32 3.14008 0.00014 0.00013 0.00004 0.00017 3.14025 D33 3.13255 -0.00005 0.00071 0.00056 0.00127 3.13382 D34 -0.00520 -0.00004 0.00050 0.00082 0.00132 -0.00388 D35 0.74455 0.00416 0.00779 0.00121 0.00900 0.75356 D36 2.86811 0.00311 0.00605 -0.00235 0.00370 2.87181 D37 -1.40394 0.00149 0.00500 -0.00365 0.00135 -1.40260 D38 0.90006 0.00093 -0.00944 0.00196 -0.00748 0.89259 Item Value Threshold Converged? Maximum Force 0.008117 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.016320 0.001800 NO RMS Displacement 0.004449 0.001200 NO Predicted change in Energy=-3.525772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875568 -1.032950 0.149622 2 6 0 -1.619395 -1.396771 0.631286 3 6 0 -0.534973 -0.501428 0.562448 4 6 0 -0.727711 0.770568 -0.003119 5 6 0 -1.998711 1.126503 -0.487891 6 6 0 -3.067602 0.235192 -0.410890 7 1 0 -3.705925 -1.734830 0.207167 8 1 0 -1.474941 -2.385861 1.062882 9 1 0 -2.151302 2.110067 -0.931762 10 1 0 -4.046952 0.522759 -0.788434 11 6 0 0.364582 1.794805 -0.160215 12 6 0 0.777341 -0.937081 1.116982 13 1 0 0.101030 2.754187 0.334383 14 1 0 0.571494 1.978943 -1.237257 15 1 0 0.828594 -0.696485 2.198954 16 1 0 0.905043 -2.033707 1.037932 17 16 0 2.187511 -0.112544 0.306172 18 8 0 1.605945 1.464761 0.461677 19 8 0 2.191698 -0.515319 -1.100179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393678 0.000000 3 C 2.435432 1.407959 0.000000 4 C 2.808790 2.427947 1.405343 0.000000 5 C 2.416307 2.786279 2.428148 1.406106 0.000000 6 C 1.399727 2.418003 2.811443 2.434748 1.393877 7 H 1.088779 2.155869 3.420884 3.897563 3.403662 8 H 2.150853 1.088779 2.164500 3.414345 3.875039 9 H 3.401840 3.876075 3.415420 2.164081 1.089819 10 H 2.161554 3.404883 3.899723 3.419866 2.156414 11 C 4.311702 3.840416 2.569849 1.505604 2.477731 12 C 3.780043 2.488284 1.489788 2.536903 3.813196 13 H 4.820444 4.503161 3.324987 2.176112 2.781080 14 H 4.783009 4.436991 3.258135 2.161296 2.809654 15 H 4.246621 2.990089 2.139045 3.069765 4.305354 16 H 4.010441 2.635116 2.155832 3.407879 4.554871 17 S 5.148440 4.030815 2.762033 3.061710 4.437367 18 O 5.140030 4.315084 2.908536 2.478687 3.742946 19 O 5.244724 4.277774 3.193627 3.373425 4.542026 6 7 8 9 10 6 C 0.000000 7 H 2.161120 0.000000 8 H 3.402719 2.476566 0.000000 9 H 2.150830 4.300843 4.964820 0.000000 10 H 1.088282 2.490829 4.301474 2.476606 0.000000 11 C 3.778243 5.400215 4.728401 2.650349 4.634047 12 C 4.300257 4.643688 2.678556 4.696745 5.388464 13 H 4.115944 5.887305 5.425355 2.662896 4.842080 14 H 4.119049 5.845920 5.341352 2.743016 4.863328 15 H 4.781177 5.060360 3.074235 5.153436 5.846536 16 H 4.798844 4.694734 2.406025 5.512877 5.864587 17 S 5.315197 6.113445 4.376543 5.029690 6.361627 18 O 4.910729 6.206297 4.967957 4.058941 5.865611 19 O 5.357109 6.162655 4.649946 5.077663 6.332104 11 12 13 14 15 11 C 0.000000 12 C 3.043814 0.000000 13 H 1.111081 3.833447 0.000000 14 H 1.112087 3.753399 1.814495 0.000000 15 H 3.462299 1.109584 3.989124 4.362517 0.000000 16 H 4.047859 1.106863 4.905645 4.624835 1.772563 17 S 2.679285 1.823693 3.545750 3.060719 2.402138 18 O 1.427116 2.623901 1.985848 2.054470 2.879825 19 O 3.091692 2.663473 4.137454 2.977447 3.574234 16 17 18 19 16 H 0.000000 17 S 2.423029 0.000000 18 O 3.614224 1.688281 0.000000 19 O 2.921045 1.462897 2.589057 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.936679 -0.863703 0.139738 2 6 0 1.701934 -1.441186 -0.150530 3 6 0 0.549111 -0.644642 -0.287883 4 6 0 0.651300 0.747526 -0.125365 5 6 0 1.901559 1.319456 0.169392 6 6 0 3.038343 0.523262 0.298577 7 1 0 3.820631 -1.490589 0.245009 8 1 0 1.628103 -2.520940 -0.269361 9 1 0 1.984306 2.398114 0.301135 10 1 0 4.000717 0.977815 0.525679 11 6 0 -0.517579 1.692241 -0.215254 12 6 0 -0.737654 -1.315949 -0.624116 13 1 0 -0.349091 2.481184 -0.979244 14 1 0 -0.708265 2.168180 0.771589 15 1 0 -0.839650 -1.406734 -1.725266 16 1 0 -0.771256 -2.347651 -0.224607 17 16 0 -2.187871 -0.393085 -0.014978 18 8 0 -1.744390 1.106996 -0.650094 19 8 0 -2.118325 -0.366001 1.446014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1137820 0.7466203 0.6247382 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 343.4550684316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001084 0.000105 -0.000137 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779726357852E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 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 0.000050690 -0.000068458 0.000065686 2 6 -0.000144877 -0.000042341 -0.000020527 3 6 0.000219242 0.000183267 0.000079478 4 6 0.000006650 0.000099896 0.000246139 5 6 -0.000120799 -0.000020853 -0.000010906 6 6 0.000038926 0.000106447 -0.000052065 7 1 -0.000009127 0.000003146 -0.000004256 8 1 0.000011076 0.000007856 0.000022121 9 1 0.000009711 -0.000000124 -0.000006050 10 1 -0.000005267 -0.000006913 0.000000436 11 6 -0.000102380 -0.000184425 -0.000346793 12 6 -0.000014578 0.000264339 0.000065872 13 1 -0.000061848 0.000056034 0.000043489 14 1 0.000003068 0.000032917 0.000054892 15 1 -0.000174233 -0.000086000 -0.000046572 16 1 0.000085326 -0.000001002 -0.000107592 17 16 0.000015105 0.000332931 0.000230808 18 8 0.000066813 -0.000715908 -0.000010251 19 8 0.000126502 0.000039191 -0.000203911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715908 RMS 0.000149651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738628 RMS 0.000148344 Search for a local minimum. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 22 25 24 26 27 28 29 30 DE= -3.77D-05 DEPred=-3.53D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 3.5106D-01 6.9608D-02 Trust test= 1.07D+00 RLast= 2.32D-02 DXMaxT set to 2.09D-01 ITU= 1 0 0 1 0 -1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.01161 0.01528 0.01715 0.02054 Eigenvalues --- 0.02074 0.02109 0.02115 0.02126 0.02133 Eigenvalues --- 0.02247 0.04698 0.07176 0.07271 0.11223 Eigenvalues --- 0.12211 0.12385 0.15244 0.15956 0.16000 Eigenvalues --- 0.16001 0.16011 0.17767 0.21998 0.22256 Eigenvalues --- 0.22619 0.24196 0.24519 0.26042 0.31067 Eigenvalues --- 0.32347 0.32558 0.33262 0.33763 0.34868 Eigenvalues --- 0.34919 0.34993 0.35001 0.36093 0.38859 Eigenvalues --- 0.39693 0.41120 0.42576 0.44178 0.45738 Eigenvalues --- 0.46111 0.50378 0.88862 1.00117 1.04000 Eigenvalues --- 7.00661 RFO step: Lambda=-3.91915428D-05 EMin= 5.91647841D-04 Quartic linear search produced a step of 0.08464. Iteration 1 RMS(Cart)= 0.03954206 RMS(Int)= 0.00082858 Iteration 2 RMS(Cart)= 0.00129829 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 -0.00002 -0.00004 -0.00009 -0.00013 2.63354 R2 2.64510 0.00010 0.00004 -0.00017 -0.00013 2.64497 R3 2.05749 0.00000 0.00000 -0.00002 -0.00002 2.05747 R4 2.66066 0.00010 0.00002 0.00026 0.00028 2.66094 R5 2.05749 0.00000 -0.00001 0.00006 0.00005 2.05754 R6 2.65571 -0.00031 -0.00003 -0.00082 -0.00084 2.65487 R7 2.81529 -0.00018 0.00014 0.00016 0.00031 2.81560 R8 2.65716 0.00006 0.00000 0.00015 0.00014 2.65730 R9 2.84518 -0.00024 -0.00006 0.00046 0.00041 2.84559 R10 2.63404 -0.00005 -0.00004 0.00002 -0.00002 2.63403 R11 2.05946 0.00000 -0.00001 -0.00003 -0.00004 2.05942 R12 2.05656 0.00000 0.00001 -0.00005 -0.00004 2.05652 R13 2.09964 0.00008 0.00021 -0.00063 -0.00042 2.09922 R14 2.10154 -0.00005 -0.00016 0.00018 0.00003 2.10157 R15 2.69686 0.00027 0.00001 -0.00036 -0.00035 2.69651 R16 2.09681 -0.00007 -0.00012 0.00093 0.00081 2.09762 R17 2.09167 0.00002 0.00003 0.00101 0.00105 2.09271 R18 3.19039 -0.00030 -0.00009 0.00306 0.00297 3.19336 R19 2.76447 0.00019 0.00001 0.00114 0.00115 2.76562 A1 2.09274 0.00000 0.00002 -0.00014 -0.00013 2.09261 A2 2.09538 0.00001 0.00003 -0.00019 -0.00016 2.09522 A3 2.09507 -0.00001 -0.00005 0.00034 0.00029 2.09535 A4 2.10751 -0.00004 -0.00005 0.00053 0.00048 2.10799 A5 2.08717 0.00004 0.00005 -0.00036 -0.00031 2.08687 A6 2.08850 0.00000 0.00000 -0.00017 -0.00017 2.08832 A7 2.08245 0.00001 0.00004 -0.00055 -0.00051 2.08194 A8 2.06496 0.00019 0.00005 -0.00341 -0.00335 2.06161 A9 2.13564 -0.00020 -0.00008 0.00394 0.00385 2.13950 A10 2.08499 0.00010 0.00001 0.00028 0.00028 2.08527 A11 2.16304 -0.00033 -0.00021 0.00035 0.00015 2.16319 A12 2.03488 0.00023 0.00020 -0.00074 -0.00055 2.03433 A13 2.10860 -0.00005 -0.00003 0.00020 0.00017 2.10877 A14 2.08913 0.00002 -0.00005 0.00014 0.00008 2.08922 A15 2.08545 0.00004 0.00008 -0.00033 -0.00025 2.08520 A16 2.09007 -0.00002 0.00002 -0.00031 -0.00029 2.08978 A17 2.09645 0.00000 -0.00005 0.00035 0.00030 2.09675 A18 2.09666 0.00002 0.00004 -0.00004 -0.00001 2.09665 A19 1.94859 -0.00020 -0.00037 0.00136 0.00098 1.94957 A20 1.92695 0.00020 0.00041 -0.00005 0.00037 1.92733 A21 2.01336 -0.00005 0.00015 -0.00680 -0.00666 2.00670 A22 1.90952 -0.00001 -0.00014 0.00034 0.00020 1.90972 A23 1.78446 0.00009 -0.00010 -0.00110 -0.00121 1.78324 A24 1.87390 -0.00004 0.00001 0.00658 0.00659 1.88050 A25 1.91797 -0.00025 -0.00006 -0.00194 -0.00200 1.91597 A26 1.94418 0.00009 0.00021 -0.00330 -0.00309 1.94109 A27 1.85370 0.00005 0.00023 -0.00053 -0.00030 1.85339 A28 1.92491 -0.00011 0.00003 -0.00799 -0.00796 1.91695 A29 2.06640 0.00074 -0.00003 -0.01410 -0.01412 2.05228 D1 0.00074 0.00001 -0.00005 -0.00034 -0.00039 0.00034 D2 -3.13764 -0.00003 0.00000 0.00020 0.00020 -3.13744 D3 3.13997 0.00001 -0.00007 0.00012 0.00005 3.14002 D4 0.00159 -0.00002 -0.00001 0.00065 0.00064 0.00223 D5 0.00346 0.00001 0.00004 -0.00016 -0.00011 0.00335 D6 3.14116 0.00000 0.00004 0.00016 0.00020 3.14136 D7 -3.13578 0.00000 0.00006 -0.00061 -0.00055 -3.13633 D8 0.00193 -0.00001 0.00005 -0.00030 -0.00024 0.00169 D9 -0.00317 -0.00003 0.00001 0.00086 0.00087 -0.00230 D10 3.12162 -0.00005 0.00038 0.00006 0.00044 3.12206 D11 3.13520 0.00001 -0.00005 0.00033 0.00028 3.13548 D12 -0.02319 -0.00002 0.00033 -0.00048 -0.00015 -0.02335 D13 0.00142 0.00004 0.00005 -0.00089 -0.00084 0.00058 D14 -3.11398 0.00006 -0.00002 0.00436 0.00434 -3.10964 D15 -3.12266 0.00006 -0.00035 0.00003 -0.00032 -3.12298 D16 0.04513 0.00008 -0.00042 0.00528 0.00486 0.04999 D17 -1.52780 0.00016 -0.00058 0.05526 0.05468 -1.47312 D18 0.52163 0.00012 -0.00020 0.05138 0.05118 0.57281 D19 1.59645 0.00014 -0.00019 0.05438 0.05418 1.65063 D20 -2.63730 0.00010 0.00018 0.05050 0.05068 -2.58662 D21 0.00278 -0.00003 -0.00005 0.00041 0.00035 0.00313 D22 -3.13627 0.00000 -0.00015 0.00002 -0.00013 -3.13641 D23 3.12006 -0.00005 0.00000 -0.00445 -0.00444 3.11562 D24 -0.01899 -0.00003 -0.00009 -0.00483 -0.00493 -0.02391 D25 -2.16073 0.00007 0.00044 -0.06589 -0.06545 -2.22618 D26 1.99416 0.00008 0.00059 -0.06723 -0.06664 1.92752 D27 -0.13375 0.00000 0.00014 -0.07093 -0.07079 -0.20454 D28 1.00637 0.00009 0.00038 -0.06080 -0.06042 0.94595 D29 -1.12193 0.00010 0.00052 -0.06213 -0.06161 -1.18353 D30 3.03335 0.00003 0.00008 -0.06584 -0.06576 2.96759 D31 -0.00523 0.00000 0.00001 0.00012 0.00013 -0.00510 D32 3.14025 0.00001 0.00001 -0.00019 -0.00018 3.14007 D33 3.13382 -0.00002 0.00011 0.00051 0.00062 3.13444 D34 -0.00388 -0.00002 0.00011 0.00019 0.00030 -0.00358 D35 0.75356 0.00039 0.00076 0.07011 0.07086 0.82441 D36 2.87181 0.00018 0.00031 0.06733 0.06765 2.93946 D37 -1.40260 0.00019 0.00011 0.06976 0.06988 -1.33272 D38 0.89259 0.00039 -0.00063 -0.01572 -0.01635 0.87623 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.145495 0.001800 NO RMS Displacement 0.040054 0.001200 NO Predicted change in Energy=-2.095214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884156 -1.026581 0.164024 2 6 0 -1.625455 -1.394959 0.635313 3 6 0 -0.537472 -0.504561 0.556258 4 6 0 -0.730056 0.767478 -0.008158 5 6 0 -2.003653 1.128388 -0.482548 6 6 0 -3.075707 0.241782 -0.395986 7 1 0 -3.716770 -1.725043 0.229742 8 1 0 -1.481557 -2.384382 1.066390 9 1 0 -2.156046 2.112383 -0.925481 10 1 0 -4.056933 0.533389 -0.765411 11 6 0 0.366104 1.785354 -0.180942 12 6 0 0.775744 -0.950204 1.101069 13 1 0 0.087616 2.767352 0.257391 14 1 0 0.607595 1.916586 -1.258545 15 1 0 0.812774 -0.760513 2.194124 16 1 0 0.913609 -2.041419 0.972176 17 16 0 2.198553 -0.081499 0.350126 18 8 0 1.581379 1.484121 0.503529 19 8 0 2.254590 -0.456861 -1.063313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393608 0.000000 3 C 2.435832 1.408107 0.000000 4 C 2.808636 2.427329 1.404897 0.000000 5 C 2.416036 2.785664 2.428029 1.406183 0.000000 6 C 1.399659 2.417794 2.811838 2.434922 1.393867 7 H 1.088767 2.155700 3.421129 3.897398 3.403556 8 H 2.150622 1.088803 2.164546 3.413741 3.874448 9 H 3.401508 3.875442 3.415220 2.164185 1.089798 10 H 2.161657 3.404796 3.900096 3.419991 2.156384 11 C 4.311631 3.840178 2.569751 1.505820 2.477563 12 C 3.778723 2.486059 1.489950 2.539340 3.814896 13 H 4.820173 4.516886 3.344468 2.176832 2.758100 14 H 4.783122 4.420355 3.235219 2.161765 2.835849 15 H 4.226037 2.962663 2.138056 3.092754 4.320276 16 H 4.013232 2.641635 2.154196 3.398911 4.546902 17 S 5.173175 4.053337 2.776203 3.070160 4.451484 18 O 5.134188 4.311641 2.906401 2.473486 3.735150 19 O 5.313911 4.338215 3.228141 3.394183 4.580714 6 7 8 9 10 6 C 0.000000 7 H 2.161225 0.000000 8 H 3.402440 2.476062 0.000000 9 H 2.150649 4.300725 4.964211 0.000000 10 H 1.088261 2.491296 4.301331 2.476331 0.000000 11 C 3.778217 5.400130 4.728254 2.650005 4.633819 12 C 4.300660 4.641364 2.674599 4.699121 5.388836 13 H 4.100246 5.886911 5.445838 2.619578 4.818091 14 H 4.137112 5.846075 5.316786 2.790516 4.890218 15 H 4.778447 5.030495 3.028645 5.176810 5.843550 16 H 4.795782 4.700182 2.421430 5.502541 5.861325 17 S 5.336573 6.140584 4.399945 5.040122 6.383855 18 O 4.903161 6.200328 4.966257 4.050325 5.857018 19 O 5.417149 6.239985 4.712724 5.106244 6.395675 11 12 13 14 15 11 C 0.000000 12 C 3.048710 0.000000 13 H 1.110860 3.873697 0.000000 14 H 1.112101 3.716791 1.814453 0.000000 15 H 3.510255 1.110011 4.089330 4.373773 0.000000 16 H 4.034059 1.107416 4.931273 4.553632 1.773145 17 S 2.669278 1.828373 3.546915 3.018496 2.404531 18 O 1.426932 2.632876 1.984589 2.059172 2.913288 19 O 3.061452 2.667381 4.103119 2.895507 3.575183 16 17 18 19 16 H 0.000000 17 S 2.424729 0.000000 18 O 3.618698 1.689853 0.000000 19 O 2.907279 1.463505 2.583722 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952034 -0.856383 0.135600 2 6 0 1.716364 -1.441843 -0.133660 3 6 0 0.557570 -0.652241 -0.262077 4 6 0 0.655494 0.741287 -0.112989 5 6 0 1.906746 1.321685 0.160613 6 6 0 3.049114 0.532248 0.281639 7 1 0 3.840169 -1.478438 0.233971 8 1 0 1.646317 -2.522937 -0.242387 9 1 0 1.986096 2.401816 0.281778 10 1 0 4.012060 0.993474 0.492157 11 6 0 -0.519687 1.679684 -0.189502 12 6 0 -0.727902 -1.337329 -0.575396 13 1 0 -0.342070 2.502134 -0.914786 14 1 0 -0.738051 2.110743 0.812134 15 1 0 -0.815442 -1.488584 -1.671563 16 1 0 -0.765581 -2.346282 -0.120463 17 16 0 -2.197238 -0.391059 -0.038208 18 8 0 -1.724642 1.097148 -0.684347 19 8 0 -2.176119 -0.326852 1.423736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1345394 0.7407399 0.6195936 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 343.2620555352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005219 0.002365 -0.000007 Ang= 0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779835838004E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9977 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 0.000055323 -0.000120372 0.000131657 2 6 -0.000223025 -0.000144639 0.000000388 3 6 0.000765036 0.000186780 -0.000046293 4 6 -0.000158024 0.000334396 -0.000224058 5 6 -0.000225473 -0.000058081 0.000061918 6 6 0.000054079 0.000181688 -0.000092254 7 1 -0.000023701 0.000010562 -0.000024861 8 1 0.000004265 0.000017673 0.000046321 9 1 0.000024640 0.000011192 -0.000012716 10 1 -0.000013597 -0.000021553 0.000000657 11 6 -0.000323377 0.000037134 0.000039105 12 6 0.001356420 0.000811246 -0.000232676 13 1 -0.000049781 0.000192868 0.000001045 14 1 0.000007968 0.000013076 0.000065736 15 1 -0.000082324 -0.000045414 -0.000354946 16 1 0.000131883 0.000225587 -0.000175418 17 16 -0.001505748 -0.000460263 0.000963205 18 8 0.000162525 -0.001120132 -0.000187196 19 8 0.000042911 -0.000051748 0.000040386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505748 RMS 0.000390447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006733799 RMS 0.001361074 Search for a local minimum. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 27 28 29 30 31 DE= -1.09D-05 DEPred=-2.10D-05 R= 5.23D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 3.5106D-01 6.8321D-01 Trust test= 5.23D-01 RLast= 2.28D-01 DXMaxT set to 3.51D-01 ITU= 1 1 0 0 1 0 -1 1 0 -1 1 1 0 -1 1 1 1 0 1 1 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.01043 0.01428 0.01686 0.02044 Eigenvalues --- 0.02080 0.02109 0.02115 0.02125 0.02137 Eigenvalues --- 0.02182 0.04583 0.07163 0.07191 0.10644 Eigenvalues --- 0.12122 0.12370 0.15385 0.15956 0.16000 Eigenvalues --- 0.16001 0.16010 0.17825 0.21760 0.22002 Eigenvalues --- 0.22616 0.24469 0.24724 0.26628 0.31252 Eigenvalues --- 0.32366 0.32551 0.33074 0.33716 0.34866 Eigenvalues --- 0.34918 0.34982 0.35001 0.35688 0.38675 Eigenvalues --- 0.39515 0.41173 0.42807 0.44197 0.45754 Eigenvalues --- 0.46062 0.50893 0.86517 0.94928 1.03501 Eigenvalues --- 8.57970 RFO step: Lambda=-2.42861391D-05 EMin= 1.03934550D-03 Quartic linear search produced a step of -0.31297. Iteration 1 RMS(Cart)= 0.00360991 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 0.00039 0.00004 -0.00030 -0.00026 2.63328 R2 2.64497 0.00075 0.00004 0.00036 0.00040 2.64537 R3 2.05747 0.00001 0.00001 0.00002 0.00003 2.05750 R4 2.66094 0.00005 -0.00009 0.00045 0.00036 2.66129 R5 2.05754 0.00000 -0.00001 -0.00002 -0.00004 2.05750 R6 2.65487 -0.00159 0.00026 -0.00039 -0.00013 2.65475 R7 2.81560 0.00066 -0.00010 0.00075 0.00065 2.81625 R8 2.65730 -0.00029 -0.00005 0.00028 0.00023 2.65753 R9 2.84559 -0.00226 -0.00013 -0.00092 -0.00105 2.84454 R10 2.63403 0.00011 0.00001 -0.00039 -0.00038 2.63365 R11 2.05942 0.00001 0.00001 -0.00003 -0.00002 2.05940 R12 2.05652 0.00001 0.00001 0.00002 0.00003 2.05654 R13 2.09922 0.00018 0.00013 0.00072 0.00085 2.10007 R14 2.10157 -0.00006 -0.00001 -0.00056 -0.00057 2.10100 R15 2.69651 -0.00037 0.00011 0.00034 0.00045 2.69696 R16 2.09762 -0.00036 -0.00025 -0.00054 -0.00079 2.09682 R17 2.09271 -0.00019 -0.00033 0.00050 0.00018 2.09289 R18 3.19336 -0.00015 -0.00093 -0.00155 -0.00248 3.19088 R19 2.76562 -0.00002 -0.00036 0.00056 0.00020 2.76582 A1 2.09261 0.00023 0.00004 0.00011 0.00015 2.09276 A2 2.09522 -0.00008 0.00005 0.00012 0.00017 2.09539 A3 2.09535 -0.00015 -0.00009 -0.00024 -0.00033 2.09503 A4 2.10799 -0.00059 -0.00015 0.00009 -0.00006 2.10793 A5 2.08687 0.00031 0.00010 0.00021 0.00030 2.08717 A6 2.08832 0.00028 0.00005 -0.00029 -0.00024 2.08808 A7 2.08194 -0.00006 0.00016 -0.00041 -0.00025 2.08169 A8 2.06161 0.00241 0.00105 -0.00134 -0.00029 2.06132 A9 2.13950 -0.00235 -0.00121 0.00173 0.00052 2.14002 A10 2.08527 0.00146 -0.00009 0.00047 0.00038 2.08565 A11 2.16319 -0.00590 -0.00005 -0.00159 -0.00164 2.16155 A12 2.03433 0.00443 0.00017 0.00112 0.00130 2.03563 A13 2.10877 -0.00104 -0.00005 -0.00018 -0.00023 2.10854 A14 2.08922 0.00049 -0.00003 -0.00015 -0.00017 2.08904 A15 2.08520 0.00054 0.00008 0.00033 0.00041 2.08560 A16 2.08978 0.00000 0.00009 -0.00008 0.00002 2.08979 A17 2.09675 -0.00003 -0.00009 -0.00016 -0.00025 2.09650 A18 2.09665 0.00002 0.00000 0.00024 0.00024 2.09689 A19 1.94957 0.00237 -0.00031 -0.00026 -0.00056 1.94901 A20 1.92733 0.00078 -0.00012 0.00151 0.00139 1.92872 A21 2.00670 -0.00673 0.00208 -0.00228 -0.00020 2.00651 A22 1.90972 -0.00045 -0.00006 -0.00021 -0.00027 1.90945 A23 1.78324 0.00163 0.00038 -0.00019 0.00019 1.78343 A24 1.88050 0.00261 -0.00206 0.00137 -0.00069 1.87981 A25 1.91597 -0.00010 0.00063 -0.00234 -0.00171 1.91426 A26 1.94109 0.00016 0.00097 -0.00180 -0.00084 1.94026 A27 1.85339 0.00010 0.00009 0.00124 0.00134 1.85473 A28 1.91695 0.00020 0.00249 -0.00191 0.00058 1.91753 A29 2.05228 -0.00197 0.00442 0.00008 0.00450 2.05678 D1 0.00034 0.00008 0.00012 -0.00014 -0.00001 0.00033 D2 -3.13744 0.00012 -0.00006 -0.00068 -0.00074 -3.13819 D3 3.14002 -0.00001 -0.00002 -0.00043 -0.00045 3.13957 D4 0.00223 0.00003 -0.00020 -0.00098 -0.00118 0.00105 D5 0.00335 -0.00007 0.00004 -0.00105 -0.00101 0.00234 D6 3.14136 -0.00008 -0.00006 -0.00024 -0.00030 3.14106 D7 -3.13633 0.00002 0.00017 -0.00075 -0.00058 -3.13690 D8 0.00169 0.00001 0.00008 0.00006 0.00013 0.00182 D9 -0.00230 0.00005 -0.00027 0.00142 0.00115 -0.00115 D10 3.12206 0.00026 -0.00014 0.00014 0.00000 3.12206 D11 3.13548 0.00001 -0.00009 0.00197 0.00188 3.13736 D12 -0.02335 0.00022 0.00005 0.00069 0.00074 -0.02261 D13 0.00058 -0.00020 0.00026 -0.00151 -0.00125 -0.00068 D14 -3.10964 -0.00006 -0.00136 -0.00167 -0.00302 -3.11267 D15 -3.12298 -0.00047 0.00010 -0.00014 -0.00004 -3.12302 D16 0.04999 -0.00034 -0.00152 -0.00029 -0.00182 0.04817 D17 -1.47312 -0.00007 -0.01711 0.02279 0.00567 -1.46745 D18 0.57281 0.00008 -0.01602 0.02177 0.00575 0.57856 D19 1.65063 0.00017 -0.01696 0.02144 0.00448 1.65511 D20 -2.58662 0.00033 -0.01586 0.02042 0.00456 -2.58206 D21 0.00313 0.00021 -0.00011 0.00035 0.00024 0.00337 D22 -3.13641 0.00015 0.00004 -0.00014 -0.00009 -3.13650 D23 3.11562 -0.00009 0.00139 0.00044 0.00184 3.11746 D24 -0.02391 -0.00015 0.00154 -0.00004 0.00150 -0.02241 D25 -2.22618 0.00014 0.02048 -0.01754 0.00294 -2.22323 D26 1.92752 -0.00145 0.02086 -0.01816 0.00270 1.93022 D27 -0.20454 -0.00058 0.02215 -0.01949 0.00266 -0.20187 D28 0.94595 0.00032 0.01891 -0.01768 0.00123 0.94718 D29 -1.18353 -0.00128 0.01928 -0.01830 0.00098 -1.18255 D30 2.96759 -0.00040 0.02058 -0.01963 0.00095 2.96854 D31 -0.00510 -0.00007 -0.00004 0.00094 0.00090 -0.00420 D32 3.14007 -0.00006 0.00006 0.00013 0.00019 3.14026 D33 3.13444 -0.00002 -0.00019 0.00143 0.00123 3.13567 D34 -0.00358 0.00000 -0.00010 0.00062 0.00052 -0.00305 D35 0.82441 -0.00234 -0.02218 0.01740 -0.00477 0.81964 D36 2.93946 -0.00194 -0.02117 0.01574 -0.00543 2.93403 D37 -1.33272 -0.00069 -0.02187 0.01595 -0.00592 -1.33864 D38 0.87623 0.00005 0.00512 0.00083 0.00595 0.88218 Item Value Threshold Converged? Maximum Force 0.006734 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.014810 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-1.630808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884405 -1.026008 0.165646 2 6 0 -1.625311 -1.393903 0.635852 3 6 0 -0.537202 -0.503591 0.554231 4 6 0 -0.731032 0.768075 -0.010432 5 6 0 -2.005195 1.128596 -0.483961 6 6 0 -3.076694 0.241779 -0.395936 7 1 0 -3.717068 -1.724297 0.232853 8 1 0 -1.480877 -2.382429 1.068753 9 1 0 -2.158000 2.112505 -0.926923 10 1 0 -4.058435 0.532542 -0.764700 11 6 0 0.365145 1.785401 -0.181516 12 6 0 0.776780 -0.949095 1.098255 13 1 0 0.086824 2.766669 0.259682 14 1 0 0.607137 1.919875 -1.258297 15 1 0 0.811099 -0.762760 2.191549 16 1 0 0.915819 -2.039719 0.964897 17 16 0 2.198438 -0.082818 0.355078 18 8 0 1.580708 1.481800 0.501891 19 8 0 2.262428 -0.461814 -1.057163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393470 0.000000 3 C 2.435833 1.408296 0.000000 4 C 2.808337 2.427255 1.404831 0.000000 5 C 2.416055 2.785910 2.428350 1.406306 0.000000 6 C 1.399870 2.417965 2.812013 2.434693 1.393665 7 H 1.088784 2.155694 3.421251 3.897117 3.403429 8 H 2.150668 1.088783 2.164552 3.413588 3.874678 9 H 3.401711 3.875683 3.415372 2.164182 1.089789 10 H 2.161705 3.404825 3.900287 3.419943 2.156361 11 C 4.310931 3.839008 2.568081 1.505266 2.478180 12 C 3.778883 2.486305 1.490296 2.539952 3.815703 13 H 4.818864 4.514783 3.342271 2.176288 2.759136 14 H 4.785051 4.421849 3.235423 2.162061 2.837252 15 H 4.222598 2.958822 2.136795 3.093597 4.320543 16 H 4.013492 2.642478 2.153974 3.398101 4.546397 17 S 5.173083 4.052016 2.774966 3.072362 4.454441 18 O 5.132193 4.308848 2.903457 2.473058 3.735687 19 O 5.320100 4.341613 3.230520 3.401334 4.590268 6 7 8 9 10 6 C 0.000000 7 H 2.161229 0.000000 8 H 3.402707 2.476372 0.000000 9 H 2.150711 4.300792 4.964438 0.000000 10 H 1.088277 2.490976 4.301443 2.476742 0.000000 11 C 3.778227 5.399458 4.726709 2.651205 4.634417 12 C 4.301168 4.641609 2.674384 4.699752 5.389356 13 H 4.100335 5.885498 5.442931 2.622059 4.819114 14 H 4.138874 5.848270 5.318344 2.791576 4.892432 15 H 4.776936 5.026464 3.022773 5.177602 5.842053 16 H 4.795546 4.700960 2.423301 5.501664 5.860993 17 S 5.338202 6.140245 4.397147 5.043959 6.386003 18 O 4.902564 6.198215 4.962550 4.051818 5.857071 19 O 5.425724 6.245988 4.713874 5.117055 6.405278 11 12 13 14 15 11 C 0.000000 12 C 3.047085 0.000000 13 H 1.111308 3.871195 0.000000 14 H 1.111800 3.716598 1.814399 0.000000 15 H 3.510476 1.109590 4.088222 4.374879 0.000000 16 H 4.031011 1.107509 4.928076 4.551512 1.773772 17 S 2.671917 1.823145 3.547900 3.024235 2.399928 18 O 1.427169 2.628916 1.985256 2.058643 2.912953 19 O 3.068618 2.662784 4.109798 2.907385 3.570862 16 17 18 19 16 H 0.000000 17 S 2.417944 0.000000 18 O 3.613523 1.688543 0.000000 19 O 2.896872 1.463611 2.583220 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951256 -0.859993 0.133734 2 6 0 1.714259 -1.442773 -0.134530 3 6 0 0.556595 -0.650719 -0.260078 4 6 0 0.657923 0.742436 -0.110407 5 6 0 1.910666 1.320299 0.162368 6 6 0 3.051286 0.528436 0.281706 7 1 0 3.838458 -1.483685 0.230328 8 1 0 1.641897 -2.523469 -0.245470 9 1 0 1.992082 2.400238 0.283801 10 1 0 4.015528 0.987199 0.491751 11 6 0 -0.515881 1.681584 -0.187948 12 6 0 -0.730712 -1.333485 -0.572574 13 1 0 -0.337350 2.502367 -0.915578 14 1 0 -0.734222 2.115537 0.812108 15 1 0 -0.815694 -1.487418 -1.668143 16 1 0 -0.770905 -2.340668 -0.113722 17 16 0 -2.197418 -0.389689 -0.041649 18 8 0 -1.721848 1.099024 -0.680979 19 8 0 -2.183584 -0.330248 1.420689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1368320 0.7403450 0.6190931 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 343.2656622549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000595 0.000227 0.000552 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780010452507E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 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 0.000011042 -0.000064329 0.000022588 2 6 -0.000098707 -0.000085922 0.000031714 3 6 0.000526155 0.000107498 -0.000047159 4 6 -0.000161905 0.000073297 -0.000124844 5 6 -0.000058647 -0.000026088 0.000073576 6 6 -0.000015392 0.000055114 -0.000009844 7 1 -0.000015428 0.000009090 -0.000005860 8 1 -0.000006896 -0.000009717 0.000010847 9 1 0.000023837 0.000004397 -0.000027878 10 1 -0.000004437 -0.000017635 -0.000006689 11 6 -0.000063517 0.000254924 0.000134879 12 6 0.000075958 -0.000009431 0.000141509 13 1 0.000066930 0.000033197 -0.000053413 14 1 0.000000263 -0.000016559 -0.000044433 15 1 -0.000114064 -0.000129380 0.000069607 16 1 -0.000087477 -0.000065201 -0.000003506 17 16 -0.000209636 0.000335164 -0.000012543 18 8 0.000034547 -0.000398551 -0.000090825 19 8 0.000097375 -0.000049868 -0.000057725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526155 RMS 0.000124694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632206 RMS 0.000123872 Search for a local minimum. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 27 28 29 30 31 32 DE= -1.75D-05 DEPred=-1.63D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.9040D-01 5.4602D-02 Trust test= 1.07D+00 RLast= 1.82D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 0 0 1 0 -1 1 0 -1 1 1 0 -1 1 1 1 0 1 ITU= 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00854 0.01481 0.01674 0.02038 Eigenvalues --- 0.02082 0.02103 0.02116 0.02124 0.02135 Eigenvalues --- 0.02169 0.04734 0.07189 0.07266 0.11285 Eigenvalues --- 0.12048 0.12431 0.15538 0.15898 0.16000 Eigenvalues --- 0.16002 0.16015 0.17787 0.21920 0.22003 Eigenvalues --- 0.22606 0.23809 0.24498 0.25983 0.31431 Eigenvalues --- 0.32447 0.32632 0.33553 0.33673 0.34870 Eigenvalues --- 0.34917 0.34998 0.35006 0.36150 0.38621 Eigenvalues --- 0.39537 0.41210 0.42801 0.44220 0.45793 Eigenvalues --- 0.46045 0.50434 0.86723 0.96373 1.17142 Eigenvalues --- 8.95278 RFO step: Lambda=-1.37640520D-05 EMin= 5.80250603D-04 Quartic linear search produced a step of 0.08890. Iteration 1 RMS(Cart)= 0.02413679 RMS(Int)= 0.00026620 Iteration 2 RMS(Cart)= 0.00031936 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00001 -0.00002 -0.00032 -0.00035 2.63293 R2 2.64537 0.00000 0.00004 0.00033 0.00036 2.64573 R3 2.05750 0.00001 0.00000 0.00003 0.00004 2.05754 R4 2.66129 0.00019 0.00003 0.00086 0.00090 2.66219 R5 2.05750 0.00001 0.00000 0.00011 0.00011 2.05761 R6 2.65475 0.00035 -0.00001 -0.00062 -0.00063 2.65412 R7 2.81625 0.00003 0.00006 0.00022 0.00028 2.81653 R8 2.65753 0.00004 0.00002 0.00063 0.00065 2.65818 R9 2.84454 0.00007 -0.00009 -0.00039 -0.00048 2.84406 R10 2.63365 -0.00001 -0.00003 -0.00032 -0.00035 2.63329 R11 2.05940 0.00001 0.00000 0.00004 0.00004 2.05944 R12 2.05654 0.00000 0.00000 0.00000 0.00000 2.05655 R13 2.10007 -0.00001 0.00008 -0.00049 -0.00041 2.09965 R14 2.10100 0.00004 -0.00005 0.00045 0.00039 2.10139 R15 2.69696 -0.00012 0.00004 0.00002 0.00006 2.69702 R16 2.09682 0.00004 -0.00007 0.00023 0.00016 2.09698 R17 2.09289 0.00005 0.00002 0.00032 0.00034 2.09323 R18 3.19088 -0.00030 -0.00022 -0.00268 -0.00290 3.18798 R19 2.76582 0.00007 0.00002 0.00083 0.00085 2.76668 A1 2.09276 0.00001 0.00001 -0.00012 -0.00010 2.09266 A2 2.09539 0.00001 0.00002 0.00018 0.00020 2.09559 A3 2.09503 -0.00003 -0.00003 -0.00007 -0.00009 2.09493 A4 2.10793 0.00009 -0.00001 0.00063 0.00063 2.10855 A5 2.08717 -0.00005 0.00003 -0.00010 -0.00008 2.08710 A6 2.08808 -0.00004 -0.00002 -0.00053 -0.00055 2.08754 A7 2.08169 -0.00017 -0.00002 -0.00078 -0.00080 2.08089 A8 2.06132 -0.00046 -0.00003 -0.00349 -0.00351 2.05781 A9 2.14002 0.00063 0.00005 0.00421 0.00426 2.14428 A10 2.08565 -0.00001 0.00003 0.00032 0.00035 2.08601 A11 2.16155 0.00012 -0.00015 0.00015 0.00000 2.16156 A12 2.03563 -0.00011 0.00012 -0.00049 -0.00037 2.03525 A13 2.10854 0.00007 -0.00002 0.00025 0.00023 2.10876 A14 2.08904 -0.00006 -0.00002 -0.00022 -0.00023 2.08881 A15 2.08560 -0.00002 0.00004 -0.00003 0.00001 2.08561 A16 2.08979 0.00000 0.00000 -0.00030 -0.00030 2.08950 A17 2.09650 -0.00002 -0.00002 0.00001 -0.00001 2.09648 A18 2.09689 0.00001 0.00002 0.00029 0.00031 2.09720 A19 1.94901 0.00012 -0.00005 0.00257 0.00252 1.95152 A20 1.92872 0.00003 0.00012 -0.00092 -0.00079 1.92792 A21 2.00651 -0.00021 -0.00002 -0.00366 -0.00368 2.00283 A22 1.90945 -0.00004 -0.00002 0.00027 0.00025 1.90970 A23 1.78343 0.00010 0.00002 -0.00020 -0.00018 1.78326 A24 1.87981 0.00001 -0.00006 0.00212 0.00205 1.88186 A25 1.91426 -0.00012 -0.00015 -0.00238 -0.00254 1.91173 A26 1.94026 -0.00018 -0.00007 -0.00456 -0.00464 1.93561 A27 1.85473 -0.00001 0.00012 0.00115 0.00126 1.85599 A28 1.91753 0.00018 0.00005 -0.00209 -0.00204 1.91550 A29 2.05678 -0.00001 0.00040 0.00038 0.00078 2.05756 D1 0.00033 -0.00001 0.00000 -0.00041 -0.00041 -0.00008 D2 -3.13819 -0.00003 -0.00007 -0.00095 -0.00101 -3.13920 D3 3.13957 0.00000 -0.00004 -0.00031 -0.00035 3.13922 D4 0.00105 -0.00002 -0.00010 -0.00085 -0.00096 0.00010 D5 0.00234 0.00001 -0.00009 -0.00077 -0.00086 0.00147 D6 3.14106 0.00000 -0.00003 -0.00048 -0.00051 3.14056 D7 -3.13690 0.00000 -0.00005 -0.00087 -0.00092 -3.13783 D8 0.00182 -0.00001 0.00001 -0.00058 -0.00056 0.00126 D9 -0.00115 -0.00001 0.00010 0.00138 0.00149 0.00033 D10 3.12206 -0.00007 0.00000 -0.00152 -0.00151 3.12055 D11 3.13736 0.00001 0.00017 0.00193 0.00209 3.13945 D12 -0.02261 -0.00004 0.00007 -0.00098 -0.00091 -0.02351 D13 -0.00068 0.00003 -0.00011 -0.00118 -0.00129 -0.00196 D14 -3.11267 0.00004 -0.00027 -0.00048 -0.00075 -3.11341 D15 -3.12302 0.00010 0.00000 0.00195 0.00196 -3.12107 D16 0.04817 0.00011 -0.00016 0.00265 0.00250 0.05067 D17 -1.46745 0.00020 0.00050 0.03945 0.03995 -1.42750 D18 0.57856 -0.00001 0.00051 0.03665 0.03716 0.61573 D19 1.65511 0.00013 0.00040 0.03638 0.03677 1.69189 D20 -2.58206 -0.00007 0.00041 0.03358 0.03399 -2.54807 D21 0.00337 -0.00003 0.00002 0.00001 0.00003 0.00340 D22 -3.13650 0.00001 -0.00001 0.00036 0.00035 -3.13615 D23 3.11746 -0.00004 0.00016 -0.00063 -0.00046 3.11699 D24 -0.02241 0.00000 0.00013 -0.00028 -0.00015 -0.02256 D25 -2.22323 0.00005 0.00026 -0.03091 -0.03065 -2.25388 D26 1.93022 0.00000 0.00024 -0.03239 -0.03214 1.89808 D27 -0.20187 0.00012 0.00024 -0.03178 -0.03155 -0.23342 D28 0.94718 0.00006 0.00011 -0.03024 -0.03013 0.91705 D29 -1.18255 0.00001 0.00009 -0.03172 -0.03163 -1.21418 D30 2.96854 0.00013 0.00008 -0.03111 -0.03103 2.93751 D31 -0.00420 0.00001 0.00008 0.00097 0.00105 -0.00315 D32 3.14026 0.00002 0.00002 0.00068 0.00070 3.14096 D33 3.13567 -0.00003 0.00011 0.00062 0.00074 3.13641 D34 -0.00305 -0.00002 0.00005 0.00033 0.00038 -0.00268 D35 0.81964 0.00001 -0.00042 0.02343 0.02301 0.84265 D36 2.93403 0.00011 -0.00048 0.02449 0.02401 2.95804 D37 -1.33864 0.00011 -0.00053 0.02553 0.02501 -1.31363 D38 0.88218 0.00020 0.00053 0.00659 0.00712 0.88930 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.091523 0.001800 NO RMS Displacement 0.024236 0.001200 NO Predicted change in Energy=-7.087966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888946 -1.022003 0.175272 2 6 0 -1.627785 -1.391836 0.637811 3 6 0 -0.537425 -0.504313 0.548066 4 6 0 -0.732781 0.767200 -0.015591 5 6 0 -2.009485 1.130128 -0.481395 6 6 0 -3.082145 0.245705 -0.386654 7 1 0 -3.722727 -1.718368 0.248596 8 1 0 -1.482871 -2.379855 1.071850 9 1 0 -2.162858 2.114188 -0.923875 10 1 0 -4.065493 0.537929 -0.749948 11 6 0 0.363831 1.782332 -0.194492 12 6 0 0.776254 -0.956494 1.087702 13 1 0 0.080358 2.773651 0.219574 14 1 0 0.621040 1.891120 -1.270862 15 1 0 0.797664 -0.805534 2.186852 16 1 0 0.920221 -2.041806 0.919334 17 16 0 2.204704 -0.063986 0.386617 18 8 0 1.567743 1.492847 0.515226 19 8 0 2.310859 -0.440093 -1.024323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393286 0.000000 3 C 2.436520 1.408771 0.000000 4 C 2.808331 2.426809 1.404499 0.000000 5 C 2.415850 2.785429 2.428610 1.406650 0.000000 6 C 1.400061 2.417899 2.812798 2.434986 1.393478 7 H 1.088802 2.155665 3.421952 3.897130 3.403236 8 H 2.150502 1.088840 2.164688 3.413080 3.874257 9 H 3.401621 3.875225 3.415434 2.164366 1.089810 10 H 2.161870 3.404744 3.901073 3.420353 2.156383 11 C 4.310636 3.838568 2.567567 1.505010 2.477965 12 C 3.777633 2.484216 1.490446 2.542747 3.817905 13 H 4.819307 4.521499 3.351807 2.177692 2.749540 14 H 4.785143 4.413394 3.223142 2.161419 2.849917 15 H 4.205283 2.937019 2.135139 3.109101 4.329713 16 H 4.012901 2.644626 2.150919 3.390724 4.539425 17 S 5.187266 4.063773 2.781946 3.079198 4.465282 18 O 5.128559 4.306718 2.901975 2.469968 3.731137 19 O 5.368019 4.379660 3.254114 3.426199 4.628794 6 7 8 9 10 6 C 0.000000 7 H 2.161358 0.000000 8 H 3.402716 2.476342 0.000000 9 H 2.150563 4.300740 4.964043 0.000000 10 H 1.088278 2.491075 4.301435 2.476865 0.000000 11 C 3.777949 5.399184 4.726281 2.650714 4.634218 12 C 4.301890 4.639546 2.670179 4.702543 5.390062 13 H 4.093831 5.885790 5.452401 2.602765 4.809002 14 H 4.147626 5.848544 5.306220 2.814294 4.905718 15 H 4.772940 5.002403 2.987065 5.192889 5.837806 16 H 4.791372 4.702283 2.431540 5.493185 5.856524 17 S 5.352068 6.155523 4.408061 5.053457 6.400738 18 O 4.897981 6.194519 4.961239 4.046537 5.851998 19 O 5.473705 6.297497 4.748579 5.152532 6.456754 11 12 13 14 15 11 C 0.000000 12 C 3.052095 0.000000 13 H 1.111089 3.892544 0.000000 14 H 1.112009 3.700787 1.814551 0.000000 15 H 3.543453 1.109674 4.146719 4.388499 0.000000 16 H 4.021717 1.107689 4.937981 4.511582 1.774821 17 S 2.671216 1.824434 3.548652 3.012917 2.402186 18 O 1.427202 2.636940 1.984990 2.060335 2.944471 19 O 3.068992 2.661266 4.104944 2.889780 3.568607 16 17 18 19 16 H 0.000000 17 S 2.417737 0.000000 18 O 3.616124 1.687006 0.000000 19 O 2.877006 1.464062 2.580444 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.959167 -0.860122 0.129121 2 6 0 1.720114 -1.443936 -0.126127 3 6 0 0.560194 -0.653052 -0.243273 4 6 0 0.662926 0.740342 -0.100037 5 6 0 1.918167 1.319724 0.159482 6 6 0 3.060025 0.528976 0.271979 7 1 0 3.847523 -1.483130 0.219543 8 1 0 1.647276 -2.524961 -0.234074 9 1 0 2.000058 2.400172 0.276157 10 1 0 4.025888 0.988655 0.472359 11 6 0 -0.511324 1.679097 -0.170268 12 6 0 -0.726579 -1.342359 -0.544104 13 1 0 -0.329547 2.515387 -0.878854 14 1 0 -0.740436 2.091084 0.836876 15 1 0 -0.798283 -1.534848 -1.634601 16 1 0 -0.769588 -2.332498 -0.049381 17 16 0 -2.202836 -0.385417 -0.060898 18 8 0 -1.708757 1.100586 -0.688328 19 8 0 -2.227949 -0.321236 1.401541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1492850 0.7364435 0.6151195 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 343.0892779353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001278 0.001660 0.000584 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780053635808E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9977 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 0.000047836 -0.000038291 -0.000019189 2 6 -0.000107183 -0.000064081 0.000023378 3 6 0.000325376 0.000202952 0.000044474 4 6 -0.000392868 0.000154204 -0.000176057 5 6 0.000025859 -0.000109028 0.000053075 6 6 0.000012842 0.000010089 0.000014355 7 1 -0.000005673 0.000014165 -0.000002675 8 1 -0.000024116 -0.000015207 -0.000025118 9 1 0.000027939 0.000006061 -0.000004882 10 1 0.000001041 -0.000013059 0.000008822 11 6 0.000195309 -0.000033729 -0.000052213 12 6 0.000175509 0.000415654 -0.000054402 13 1 0.000020653 0.000023649 -0.000030072 14 1 0.000030314 0.000055184 0.000028754 15 1 0.000118676 -0.000138223 -0.000052108 16 1 0.000137807 -0.000139565 0.000067809 17 16 -0.000549490 -0.000216356 -0.000100656 18 8 -0.000079221 -0.000073013 0.000163239 19 8 0.000039388 -0.000041407 0.000113466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549490 RMS 0.000141701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002141548 RMS 0.000422813 Search for a local minimum. Step number 33 out of a maximum of 96 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 25 28 29 30 31 32 33 DE= -4.32D-06 DEPred=-7.09D-06 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.9040D-01 3.4517D-01 Trust test= 6.09D-01 RLast= 1.15D-01 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 0 0 1 0 -1 1 0 -1 1 1 0 -1 1 1 1 0 ITU= 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00060 0.00846 0.01562 0.01717 0.02043 Eigenvalues --- 0.02079 0.02112 0.02115 0.02130 0.02140 Eigenvalues --- 0.02176 0.04756 0.07201 0.07322 0.11365 Eigenvalues --- 0.12031 0.12599 0.15648 0.15958 0.16000 Eigenvalues --- 0.16002 0.16046 0.17969 0.20898 0.21999 Eigenvalues --- 0.22536 0.22933 0.24493 0.25583 0.31505 Eigenvalues --- 0.32514 0.32670 0.33594 0.34116 0.34870 Eigenvalues --- 0.34918 0.35000 0.35012 0.36228 0.38599 Eigenvalues --- 0.39565 0.41194 0.42781 0.44195 0.45873 Eigenvalues --- 0.46049 0.49878 0.86417 0.95970 1.23195 Eigenvalues --- 7.81200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-6.61774318D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69199 0.30801 Iteration 1 RMS(Cart)= 0.00308796 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00007 0.00011 -0.00018 -0.00007 2.63286 R2 2.64573 0.00016 -0.00011 0.00012 0.00001 2.64574 R3 2.05754 0.00000 -0.00001 0.00002 0.00001 2.05755 R4 2.66219 0.00008 -0.00028 0.00047 0.00019 2.66238 R5 2.05761 0.00000 -0.00003 0.00000 -0.00004 2.05757 R6 2.65412 -0.00029 0.00019 0.00017 0.00036 2.65448 R7 2.81653 0.00032 -0.00009 0.00039 0.00030 2.81684 R8 2.65818 -0.00022 -0.00020 -0.00014 -0.00034 2.65784 R9 2.84406 -0.00046 0.00015 0.00003 0.00018 2.84424 R10 2.63329 0.00004 0.00011 -0.00013 -0.00002 2.63327 R11 2.05944 0.00000 -0.00001 0.00001 0.00000 2.05944 R12 2.05655 -0.00001 0.00000 0.00000 0.00000 2.05655 R13 2.09965 0.00000 0.00013 0.00030 0.00043 2.10008 R14 2.10139 -0.00002 -0.00012 -0.00028 -0.00040 2.10099 R15 2.69702 -0.00034 -0.00002 0.00006 0.00004 2.69706 R16 2.09698 -0.00007 -0.00005 -0.00022 -0.00027 2.09671 R17 2.09323 0.00014 -0.00010 0.00067 0.00056 2.09379 R18 3.18798 0.00004 0.00089 -0.00060 0.00030 3.18827 R19 2.76668 -0.00010 -0.00026 0.00019 -0.00007 2.76660 A1 2.09266 0.00008 0.00003 0.00004 0.00007 2.09273 A2 2.09559 -0.00002 -0.00006 0.00018 0.00012 2.09571 A3 2.09493 -0.00005 0.00003 -0.00022 -0.00019 2.09474 A4 2.10855 -0.00016 -0.00019 0.00013 -0.00006 2.10849 A5 2.08710 0.00005 0.00002 -0.00012 -0.00010 2.08700 A6 2.08754 0.00011 0.00017 -0.00001 0.00016 2.08769 A7 2.08089 -0.00008 0.00025 -0.00041 -0.00016 2.08073 A8 2.05781 0.00059 0.00108 -0.00125 -0.00016 2.05765 A9 2.14428 -0.00051 -0.00131 0.00168 0.00036 2.14464 A10 2.08601 0.00042 -0.00011 0.00025 0.00014 2.08615 A11 2.16156 -0.00178 0.00000 -0.00136 -0.00136 2.16020 A12 2.03525 0.00136 0.00011 0.00112 0.00124 2.03649 A13 2.10876 -0.00027 -0.00007 0.00002 -0.00005 2.10872 A14 2.08881 0.00011 0.00007 -0.00034 -0.00027 2.08854 A15 2.08561 0.00017 0.00000 0.00032 0.00032 2.08593 A16 2.08950 0.00002 0.00009 -0.00004 0.00005 2.08955 A17 2.09648 -0.00002 0.00000 -0.00019 -0.00018 2.09630 A18 2.09720 0.00000 -0.00010 0.00022 0.00013 2.09733 A19 1.95152 0.00069 -0.00078 0.00029 -0.00048 1.95104 A20 1.92792 0.00037 0.00024 0.00095 0.00120 1.92912 A21 2.00283 -0.00214 0.00113 -0.00127 -0.00014 2.00269 A22 1.90970 -0.00018 -0.00008 -0.00056 -0.00064 1.90906 A23 1.78326 0.00059 0.00005 0.00001 0.00007 1.78332 A24 1.88186 0.00072 -0.00063 0.00050 -0.00014 1.88172 A25 1.91173 0.00024 0.00078 0.00046 0.00124 1.91297 A26 1.93561 0.00022 0.00143 -0.00053 0.00090 1.93651 A27 1.85599 -0.00019 -0.00039 -0.00093 -0.00131 1.85468 A28 1.91550 0.00023 0.00063 0.00022 0.00085 1.91634 A29 2.05756 -0.00126 -0.00024 -0.00045 -0.00069 2.05687 D1 -0.00008 0.00001 0.00013 -0.00032 -0.00020 -0.00028 D2 -3.13920 0.00003 0.00031 0.00012 0.00043 -3.13877 D3 3.13922 0.00000 0.00011 -0.00025 -0.00014 3.13908 D4 0.00010 0.00002 0.00029 0.00019 0.00049 0.00058 D5 0.00147 0.00001 0.00027 0.00007 0.00034 0.00181 D6 3.14056 -0.00001 0.00016 -0.00009 0.00007 3.14063 D7 -3.13783 0.00001 0.00028 -0.00001 0.00028 -3.13755 D8 0.00126 0.00000 0.00017 -0.00016 0.00001 0.00127 D9 0.00033 0.00000 -0.00046 0.00031 -0.00014 0.00019 D10 3.12055 0.00006 0.00047 0.00160 0.00206 3.12261 D11 3.13945 -0.00003 -0.00064 -0.00013 -0.00077 3.13868 D12 -0.02351 0.00004 0.00028 0.00116 0.00143 -0.02208 D13 -0.00196 -0.00001 0.00040 -0.00006 0.00034 -0.00162 D14 -3.11341 0.00001 0.00023 -0.00069 -0.00046 -3.11387 D15 -3.12107 -0.00009 -0.00060 -0.00137 -0.00197 -3.12304 D16 0.05067 -0.00007 -0.00077 -0.00200 -0.00277 0.04790 D17 -1.42750 -0.00004 -0.01230 0.00884 -0.00346 -1.43096 D18 0.61573 0.00001 -0.01145 0.00767 -0.00378 0.61195 D19 1.69189 0.00004 -0.01133 0.01014 -0.00118 1.69071 D20 -2.54807 0.00008 -0.01047 0.00897 -0.00149 -2.54957 D21 0.00340 0.00003 -0.00001 -0.00019 -0.00020 0.00319 D22 -3.13615 0.00003 -0.00011 0.00012 0.00001 -3.13614 D23 3.11699 -0.00005 0.00014 0.00035 0.00049 3.11749 D24 -0.02256 -0.00004 0.00005 0.00066 0.00070 -0.02185 D25 -2.25388 0.00014 0.00944 -0.00516 0.00428 -2.24960 D26 1.89808 -0.00037 0.00990 -0.00532 0.00458 1.90266 D27 -0.23342 -0.00004 0.00972 -0.00579 0.00393 -0.22949 D28 0.91705 0.00017 0.00928 -0.00576 0.00352 0.92057 D29 -1.21418 -0.00034 0.00974 -0.00592 0.00382 -1.21036 D30 2.93751 -0.00001 0.00956 -0.00639 0.00317 2.94068 D31 -0.00315 -0.00002 -0.00032 0.00019 -0.00014 -0.00328 D32 3.14096 -0.00001 -0.00021 0.00034 0.00013 3.14109 D33 3.13641 -0.00002 -0.00023 -0.00012 -0.00035 3.13606 D34 -0.00268 -0.00001 -0.00012 0.00003 -0.00008 -0.00276 D35 0.84265 -0.00056 -0.00709 0.00696 -0.00013 0.84252 D36 2.95804 -0.00046 -0.00740 0.00665 -0.00075 2.95729 D37 -1.31363 -0.00011 -0.00770 0.00622 -0.00149 -1.31511 D38 0.88930 0.00004 -0.00219 -0.00079 -0.00298 0.88632 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.012927 0.001800 NO RMS Displacement 0.003087 0.001200 NO Predicted change in Energy=-2.635478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888278 -1.022367 0.174572 2 6 0 -1.627469 -1.391212 0.638745 3 6 0 -0.537454 -0.503050 0.549563 4 6 0 -0.733143 0.768018 -0.015454 5 6 0 -2.009451 1.129901 -0.482606 6 6 0 -3.081673 0.244928 -0.388226 7 1 0 -3.721825 -1.719084 0.247271 8 1 0 -1.482485 -2.379081 1.073054 9 1 0 -2.162620 2.113574 -0.926018 10 1 0 -4.064888 0.536167 -0.752673 11 6 0 0.364220 1.782782 -0.192647 12 6 0 0.776588 -0.955384 1.088632 13 1 0 0.081379 2.773251 0.224481 14 1 0 0.621261 1.895286 -1.268457 15 1 0 0.800739 -0.802656 2.187336 16 1 0 0.920114 -2.041489 0.923067 17 16 0 2.202851 -0.067070 0.382458 18 8 0 1.568277 1.490515 0.515725 19 8 0 2.304018 -0.442218 -1.029064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393249 0.000000 3 C 2.436531 1.408871 0.000000 4 C 2.808237 2.426947 1.404690 0.000000 5 C 2.415880 2.785561 2.428719 1.406468 0.000000 6 C 1.400064 2.417919 2.812823 2.434785 1.393465 7 H 1.088806 2.155708 3.422037 3.897039 3.403183 8 H 2.150395 1.088821 2.164860 3.413297 3.874368 9 H 3.401764 3.875357 3.415439 2.164036 1.089811 10 H 2.161764 3.404681 3.901101 3.420201 2.156451 11 C 4.310737 3.838264 2.566889 1.505107 2.478839 12 C 3.777729 2.484317 1.490606 2.543306 3.818273 13 H 4.819550 4.520456 3.350042 2.177607 2.751752 14 H 4.786638 4.415346 3.224877 2.162212 2.850267 15 H 4.208128 2.939511 2.136078 3.110000 4.331344 16 H 4.012817 2.644594 2.151930 3.392257 4.540482 17 S 5.184150 4.060836 2.779797 3.078274 4.463694 18 O 5.127557 4.304913 2.899922 2.469957 3.731868 19 O 5.361461 4.374788 3.251112 3.422927 4.623440 6 7 8 9 10 6 C 0.000000 7 H 2.161248 0.000000 8 H 3.402671 2.476320 0.000000 9 H 2.150748 4.300812 4.964154 0.000000 10 H 1.088280 2.490730 4.301251 2.477273 0.000000 11 C 3.778548 5.399291 4.725825 2.651825 4.635157 12 C 4.302097 4.639703 2.670312 4.702792 5.390271 13 H 4.095452 5.886080 5.450896 2.606598 4.811538 14 H 4.148520 5.850085 5.308356 2.813345 4.906448 15 H 4.775362 5.005725 2.989959 5.194119 5.840414 16 H 4.791815 4.701940 2.430832 5.494261 5.856847 17 S 5.349532 6.152171 4.405000 5.052193 6.398201 18 O 4.898025 6.193445 4.958985 4.048014 5.852534 19 O 5.467039 6.290485 4.744254 5.147189 6.449543 11 12 13 14 15 11 C 0.000000 12 C 3.051110 0.000000 13 H 1.111316 3.890088 0.000000 14 H 1.111798 3.702204 1.814155 0.000000 15 H 3.541096 1.109531 4.142148 4.387894 0.000000 16 H 4.022298 1.107987 4.936924 4.515560 1.774073 17 S 2.670817 1.822638 3.548665 3.012937 2.400956 18 O 1.427222 2.633897 1.985220 2.060093 2.939733 19 O 3.068068 2.661019 4.104966 2.890140 3.568613 16 17 18 19 16 H 0.000000 17 S 2.415782 0.000000 18 O 3.614013 1.687162 0.000000 19 O 2.878137 1.464024 2.581308 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957515 -0.860673 0.129569 2 6 0 1.718606 -1.443692 -0.127990 3 6 0 0.559173 -0.652057 -0.246090 4 6 0 0.662608 0.741306 -0.101204 5 6 0 1.917653 1.319743 0.160377 6 6 0 3.058918 0.528265 0.273611 7 1 0 3.845517 -1.484065 0.220860 8 1 0 1.645454 -2.524628 -0.236422 9 1 0 1.999625 2.400054 0.278258 10 1 0 4.024825 0.987094 0.475734 11 6 0 -0.512177 1.679422 -0.173093 12 6 0 -0.728005 -1.341016 -0.546781 13 1 0 -0.330662 2.513995 -0.884123 14 1 0 -0.741650 2.094681 0.832391 15 1 0 -0.802315 -1.531707 -1.637274 16 1 0 -0.770972 -2.332794 -0.054678 17 16 0 -2.201461 -0.386081 -0.057869 18 8 0 -1.709455 1.099028 -0.689454 19 8 0 -2.222068 -0.320668 1.404548 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477233 0.7370978 0.6158253 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 343.1267516930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000217 -0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780077376158E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 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 -0.000012644 0.000009767 -0.000007806 2 6 0.000014956 0.000002784 0.000006528 3 6 0.000182291 -0.000012683 -0.000029114 4 6 -0.000073834 -0.000031194 0.000003566 5 6 0.000046229 -0.000022171 0.000021629 6 6 -0.000015889 -0.000022163 0.000001778 7 1 0.000001995 0.000003270 0.000003580 8 1 -0.000010952 -0.000006396 -0.000001698 9 1 -0.000000836 0.000005598 -0.000007250 10 1 0.000005875 0.000003531 0.000004990 11 6 0.000045620 0.000170330 0.000084423 12 6 -0.000192105 -0.000008258 -0.000036461 13 1 0.000043818 -0.000055179 -0.000046994 14 1 -0.000003262 -0.000008866 -0.000049481 15 1 0.000023362 -0.000055581 0.000033395 16 1 -0.000035260 -0.000090466 0.000066075 17 16 0.000079362 0.000116057 -0.000142321 18 8 -0.000076744 0.000025030 0.000021917 19 8 -0.000021981 -0.000023409 0.000073244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192105 RMS 0.000059773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490322 RMS 0.000112973 Search for a local minimum. Step number 34 out of a maximum of 96 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 25 27 28 29 30 31 32 33 34 DE= -2.37D-06 DEPred=-2.64D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 5.9040D-01 3.8682D-02 Trust test= 9.01D-01 RLast= 1.29D-02 DXMaxT set to 3.51D-01 ITU= 1 1 1 1 1 0 0 1 0 -1 1 0 -1 1 1 0 -1 1 1 1 ITU= 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00055 0.00928 0.01571 0.01734 0.02046 Eigenvalues --- 0.02079 0.02113 0.02115 0.02134 0.02141 Eigenvalues --- 0.02187 0.04786 0.07166 0.07269 0.11343 Eigenvalues --- 0.11988 0.12421 0.15406 0.15654 0.16001 Eigenvalues --- 0.16002 0.16014 0.17813 0.18575 0.21999 Eigenvalues --- 0.22587 0.23345 0.24570 0.25652 0.31657 Eigenvalues --- 0.32449 0.32695 0.33365 0.33688 0.34868 Eigenvalues --- 0.34918 0.35000 0.35005 0.36191 0.38736 Eigenvalues --- 0.39679 0.41182 0.42715 0.44204 0.45756 Eigenvalues --- 0.46107 0.49850 0.88313 1.01038 1.14356 Eigenvalues --- 8.89713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-6.06616306D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96792 0.08280 -0.05071 Iteration 1 RMS(Cart)= 0.00353502 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00003 -0.00002 -0.00001 -0.00002 2.63284 R2 2.64574 -0.00008 0.00002 -0.00007 -0.00005 2.64568 R3 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R4 2.66238 0.00003 0.00004 0.00008 0.00012 2.66250 R5 2.05757 0.00000 0.00001 0.00000 0.00001 2.05758 R6 2.65448 0.00023 -0.00004 0.00012 0.00008 2.65456 R7 2.81684 -0.00011 0.00000 -0.00012 -0.00012 2.81672 R8 2.65784 0.00000 0.00004 -0.00019 -0.00015 2.65769 R9 2.84424 0.00021 -0.00003 0.00017 0.00014 2.84438 R10 2.63327 -0.00002 -0.00002 0.00000 -0.00001 2.63326 R11 2.05944 0.00001 0.00000 0.00002 0.00002 2.05947 R12 2.05655 -0.00001 0.00000 -0.00002 -0.00002 2.05653 R13 2.10008 -0.00008 -0.00003 -0.00018 -0.00022 2.09987 R14 2.10099 0.00005 0.00003 0.00006 0.00009 2.10108 R15 2.69706 -0.00006 0.00000 -0.00010 -0.00010 2.69696 R16 2.09671 0.00003 0.00002 0.00000 0.00002 2.09673 R17 2.09379 0.00007 0.00000 0.00037 0.00037 2.09417 R18 3.18827 -0.00006 -0.00016 0.00042 0.00027 3.18854 R19 2.76660 -0.00007 0.00005 0.00000 0.00005 2.76665 A1 2.09273 -0.00001 -0.00001 0.00000 -0.00001 2.09272 A2 2.09571 0.00001 0.00001 0.00001 0.00002 2.09573 A3 2.09474 0.00001 0.00000 -0.00001 -0.00001 2.09473 A4 2.10849 0.00008 0.00003 0.00011 0.00014 2.10863 A5 2.08700 -0.00005 0.00000 -0.00017 -0.00017 2.08683 A6 2.08769 -0.00003 -0.00003 0.00007 0.00003 2.08773 A7 2.08073 -0.00006 -0.00004 -0.00022 -0.00026 2.08047 A8 2.05765 -0.00033 -0.00017 -0.00050 -0.00067 2.05698 A9 2.14464 0.00040 0.00020 0.00072 0.00092 2.14557 A10 2.08615 -0.00011 0.00001 0.00011 0.00013 2.08628 A11 2.16020 0.00049 0.00004 -0.00041 -0.00037 2.15983 A12 2.03649 -0.00038 -0.00006 0.00029 0.00023 2.03672 A13 2.10872 0.00011 0.00001 0.00005 0.00006 2.10878 A14 2.08854 -0.00005 0.00000 -0.00007 -0.00008 2.08846 A15 2.08593 -0.00005 -0.00001 0.00002 0.00001 2.08594 A16 2.08955 0.00000 -0.00002 -0.00005 -0.00007 2.08948 A17 2.09630 0.00001 0.00001 0.00003 0.00004 2.09634 A18 2.09733 0.00000 0.00001 0.00002 0.00003 2.09736 A19 1.95104 -0.00008 0.00014 0.00038 0.00052 1.95157 A20 1.92912 -0.00008 -0.00008 0.00007 -0.00001 1.92911 A21 2.00269 0.00037 -0.00018 -0.00087 -0.00105 2.00164 A22 1.90906 0.00002 0.00003 -0.00017 -0.00013 1.90893 A23 1.78332 -0.00012 -0.00001 0.00006 0.00005 1.78337 A24 1.88172 -0.00012 0.00011 0.00054 0.00065 1.88237 A25 1.91297 0.00006 -0.00017 0.00056 0.00039 1.91335 A26 1.93651 -0.00005 -0.00026 0.00009 -0.00017 1.93634 A27 1.85468 -0.00007 0.00011 -0.00108 -0.00097 1.85371 A28 1.91634 0.00009 -0.00013 -0.00009 -0.00022 1.91612 A29 2.05687 0.00011 0.00006 -0.00103 -0.00097 2.05590 D1 -0.00028 0.00000 -0.00001 0.00005 0.00004 -0.00024 D2 -3.13877 0.00000 -0.00007 0.00009 0.00002 -3.13875 D3 3.13908 0.00000 -0.00001 0.00012 0.00010 3.13918 D4 0.00058 0.00000 -0.00006 0.00015 0.00009 0.00067 D5 0.00181 0.00000 -0.00005 -0.00005 -0.00011 0.00170 D6 3.14063 0.00000 -0.00003 0.00009 0.00006 3.14069 D7 -3.13755 0.00000 -0.00006 -0.00012 -0.00017 -3.13772 D8 0.00127 0.00000 -0.00003 0.00003 0.00000 0.00127 D9 0.00019 0.00000 0.00008 0.00009 0.00017 0.00036 D10 3.12261 -0.00001 -0.00014 0.00006 -0.00008 3.12253 D11 3.13868 0.00001 0.00013 0.00005 0.00018 3.13887 D12 -0.02208 -0.00001 -0.00009 0.00002 -0.00007 -0.02215 D13 -0.00162 0.00000 -0.00008 -0.00022 -0.00030 -0.00192 D14 -3.11387 -0.00001 -0.00002 0.00002 0.00000 -3.11387 D15 -3.12304 0.00002 0.00016 -0.00018 -0.00002 -3.12305 D16 0.04790 0.00002 0.00022 0.00007 0.00028 0.04819 D17 -1.43096 0.00003 0.00214 0.00309 0.00523 -1.42573 D18 0.61195 -0.00005 0.00201 0.00217 0.00418 0.61613 D19 1.69071 0.00001 0.00190 0.00305 0.00495 1.69566 D20 -2.54957 -0.00007 0.00177 0.00213 0.00390 -2.54567 D21 0.00319 0.00000 0.00001 0.00023 0.00024 0.00343 D22 -3.13614 0.00000 0.00002 0.00014 0.00016 -3.13599 D23 3.11749 0.00002 -0.00004 -0.00001 -0.00005 3.11743 D24 -0.02185 0.00001 -0.00003 -0.00010 -0.00013 -0.02199 D25 -2.24960 -0.00003 -0.00169 -0.00408 -0.00577 -2.25537 D26 1.90266 0.00006 -0.00178 -0.00418 -0.00596 1.89670 D27 -0.22949 0.00000 -0.00173 -0.00431 -0.00604 -0.23553 D28 0.92057 -0.00004 -0.00164 -0.00384 -0.00548 0.91509 D29 -1.21036 0.00005 -0.00173 -0.00394 -0.00566 -1.21602 D30 2.94068 0.00000 -0.00168 -0.00407 -0.00574 2.93494 D31 -0.00328 0.00000 0.00006 -0.00009 -0.00003 -0.00331 D32 3.14109 0.00000 0.00003 -0.00023 -0.00020 3.14089 D33 3.13606 0.00001 0.00005 0.00000 0.00005 3.13610 D34 -0.00276 0.00000 0.00002 -0.00014 -0.00012 -0.00288 D35 0.84252 0.00008 0.00117 0.00520 0.00637 0.84889 D36 2.95729 0.00010 0.00124 0.00524 0.00649 2.96377 D37 -1.31511 0.00002 0.00132 0.00529 0.00661 -1.30850 D38 0.88632 -0.00008 0.00046 -0.00284 -0.00238 0.88394 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.013160 0.001800 NO RMS Displacement 0.003539 0.001200 NO Predicted change in Energy=-4.352355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888835 -1.021770 0.175907 2 6 0 -1.627712 -1.390863 0.638995 3 6 0 -0.537376 -0.503099 0.548744 4 6 0 -0.733457 0.767998 -0.016176 5 6 0 -2.009979 1.130065 -0.482359 6 6 0 -3.082386 0.245434 -0.386968 7 1 0 -3.722528 -1.718204 0.249567 8 1 0 -1.482779 -2.378733 1.073332 9 1 0 -2.163203 2.113734 -0.925789 10 1 0 -4.065841 0.536931 -0.750530 11 6 0 0.364303 1.782263 -0.194392 12 6 0 0.776462 -0.956676 1.087091 13 1 0 0.080597 2.774538 0.217517 14 1 0 0.624654 1.890142 -1.269929 15 1 0 0.799734 -0.809094 2.186528 16 1 0 0.920539 -2.042300 0.917574 17 16 0 2.203562 -0.064186 0.386406 18 8 0 1.565518 1.492144 0.519562 19 8 0 2.308888 -0.437515 -1.025321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393238 0.000000 3 C 2.436675 1.408937 0.000000 4 C 2.808170 2.426854 1.404731 0.000000 5 C 2.415802 2.785434 2.428776 1.406388 0.000000 6 C 1.400035 2.417881 2.812994 2.434754 1.393459 7 H 1.088802 2.155705 3.422160 3.896969 3.403113 8 H 2.150281 1.088825 2.164944 3.413272 3.874245 9 H 3.401715 3.875243 3.415461 2.163926 1.089822 10 H 2.161754 3.404651 3.901261 3.420154 2.156454 11 C 4.310757 3.838149 2.566740 1.505181 2.479012 12 C 3.777419 2.483820 1.490544 2.543925 3.818627 13 H 4.819877 4.521784 3.351791 2.177958 2.750386 14 H 4.786887 4.413858 3.222652 2.162307 2.852941 15 H 4.206349 2.936972 2.136313 3.112844 4.333334 16 H 4.012839 2.644911 2.151904 3.391956 4.540005 17 S 5.185921 4.062330 2.780600 3.079071 4.464853 18 O 5.126317 4.303802 2.898967 2.469148 3.730835 19 O 5.366622 4.379000 3.253183 3.424544 4.626524 6 7 8 9 10 6 C 0.000000 7 H 2.161212 0.000000 8 H 3.402568 2.476159 0.000000 9 H 2.150760 4.300780 4.964043 0.000000 10 H 1.088270 2.490721 4.301136 2.477309 0.000000 11 C 3.778702 5.399311 4.725750 2.651999 4.635334 12 C 4.302165 4.639212 2.669570 4.703268 5.390326 13 H 4.094658 5.886384 5.452776 2.603545 4.810088 14 H 4.150521 5.850387 5.306170 2.817902 4.909349 15 H 4.775538 5.002915 2.985438 5.196964 5.840541 16 H 4.791551 4.702057 2.431745 5.493639 5.856534 17 S 5.351188 6.154107 4.406597 5.053100 6.399951 18 O 4.896845 6.192146 4.958071 4.047070 5.851306 19 O 5.471723 6.296307 4.748622 5.149600 6.454629 11 12 13 14 15 11 C 0.000000 12 C 3.051861 0.000000 13 H 1.111201 3.893885 0.000000 14 H 1.111846 3.699049 1.814014 0.000000 15 H 3.545914 1.109542 4.151696 4.389034 0.000000 16 H 4.021585 1.108185 4.939383 4.509636 1.773593 17 S 2.670126 1.823214 3.548783 3.009285 2.401261 18 O 1.427171 2.634657 1.985134 2.060560 2.942940 19 O 3.065823 2.660854 4.102098 2.883482 3.568135 16 17 18 19 16 H 0.000000 17 S 2.416862 0.000000 18 O 3.614790 1.687303 0.000000 19 O 2.877097 1.464050 2.581249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958500 -0.860293 0.128804 2 6 0 1.719361 -1.443675 -0.126762 3 6 0 0.559455 -0.652446 -0.243715 4 6 0 0.663021 0.741055 -0.099850 5 6 0 1.918208 1.319828 0.159870 6 6 0 3.059816 0.528705 0.272043 7 1 0 3.846768 -1.483443 0.219103 8 1 0 1.646457 -2.524697 -0.234530 9 1 0 2.000043 2.400235 0.277069 10 1 0 4.025890 0.987866 0.472553 11 6 0 -0.512320 1.678673 -0.170684 12 6 0 -0.727357 -1.342823 -0.542405 13 1 0 -0.330403 2.516218 -0.877927 14 1 0 -0.744374 2.089781 0.835965 15 1 0 -0.800774 -1.539245 -1.631951 16 1 0 -0.770356 -2.332689 -0.046027 17 16 0 -2.202209 -0.385685 -0.059904 18 8 0 -1.707229 1.098240 -0.692323 19 8 0 -2.226522 -0.317892 1.402373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1493610 0.7367110 0.6154544 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 343.1144105141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000369 0.000182 0.000031 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081460459E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9977 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 -0.000019589 0.000004694 -0.000007271 2 6 0.000020714 0.000005093 0.000003550 3 6 0.000083445 -0.000034772 -0.000010366 4 6 0.000027126 -0.000051426 0.000014991 5 6 0.000021018 0.000015185 0.000006510 6 6 -0.000026597 -0.000013045 0.000002031 7 1 0.000001684 -0.000001633 0.000002186 8 1 -0.000001738 -0.000004924 -0.000000201 9 1 -0.000006688 0.000004079 -0.000005557 10 1 0.000003897 0.000003207 -0.000001123 11 6 0.000003838 0.000105322 0.000057280 12 6 0.000018901 0.000027420 -0.000035396 13 1 0.000018370 -0.000031931 -0.000024634 14 1 -0.000004237 -0.000011889 -0.000030387 15 1 0.000000104 -0.000010081 0.000011519 16 1 -0.000006434 0.000026874 0.000004598 17 16 -0.000143530 -0.000032922 -0.000039981 18 8 0.000003044 -0.000001084 -0.000003105 19 8 0.000006672 0.000001835 0.000055355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143530 RMS 0.000032926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400529 RMS 0.000073264 Search for a local minimum. Step number 35 out of a maximum of 96 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 25 28 29 30 31 32 33 34 35 DE= -4.08D-07 DEPred=-4.35D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 2.06D-02 DXMaxT set to 3.51D-01 ITU= 0 1 1 1 1 1 0 0 1 0 -1 1 0 -1 1 1 0 -1 1 1 ITU= 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00981 0.01633 0.01785 0.02043 Eigenvalues --- 0.02077 0.02114 0.02116 0.02130 0.02147 Eigenvalues --- 0.02227 0.04909 0.06839 0.07225 0.10159 Eigenvalues --- 0.12066 0.12396 0.14926 0.15817 0.16002 Eigenvalues --- 0.16003 0.16013 0.17406 0.18416 0.22000 Eigenvalues --- 0.22595 0.23717 0.24594 0.25686 0.30559 Eigenvalues --- 0.32446 0.32727 0.33275 0.33681 0.34867 Eigenvalues --- 0.34918 0.34995 0.35004 0.36350 0.38813 Eigenvalues --- 0.39540 0.41090 0.43059 0.44211 0.45697 Eigenvalues --- 0.46291 0.49903 0.88714 0.99632 1.07901 Eigenvalues --- 9.33643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-2.20497694D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90393 0.15724 -0.02829 -0.03287 Iteration 1 RMS(Cart)= 0.00061195 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 0.00004 -0.00001 0.00005 0.00003 2.63287 R2 2.64568 0.00002 0.00002 -0.00004 -0.00002 2.64566 R3 2.05754 0.00000 0.00000 -0.00001 0.00000 2.05753 R4 2.66250 -0.00001 0.00003 -0.00001 0.00002 2.66252 R5 2.05758 0.00000 0.00000 0.00002 0.00002 2.05760 R6 2.65456 -0.00003 -0.00001 -0.00001 -0.00001 2.65454 R7 2.81672 -0.00001 0.00004 -0.00029 -0.00025 2.81647 R8 2.65769 -0.00001 0.00001 -0.00002 0.00000 2.65769 R9 2.84438 -0.00007 -0.00002 0.00013 0.00011 2.84449 R10 2.63326 0.00003 -0.00001 0.00005 0.00004 2.63329 R11 2.05947 0.00001 0.00000 0.00003 0.00003 2.05949 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09987 -0.00004 0.00003 -0.00027 -0.00023 2.09963 R14 2.10108 0.00003 -0.00002 0.00017 0.00015 2.10124 R15 2.69696 -0.00010 0.00001 -0.00008 -0.00007 2.69689 R16 2.09673 0.00001 -0.00001 0.00007 0.00006 2.09678 R17 2.09417 -0.00003 0.00001 -0.00002 -0.00001 2.09416 R18 3.18854 -0.00002 -0.00010 -0.00006 -0.00016 3.18838 R19 2.76665 -0.00005 0.00002 -0.00009 -0.00007 2.76659 A1 2.09272 0.00001 0.00000 -0.00003 -0.00003 2.09270 A2 2.09573 -0.00001 0.00001 -0.00002 -0.00001 2.09572 A3 2.09473 0.00000 -0.00001 0.00005 0.00004 2.09477 A4 2.10863 -0.00001 0.00000 0.00005 0.00006 2.10868 A5 2.08683 0.00000 0.00001 -0.00008 -0.00007 2.08676 A6 2.08773 0.00001 -0.00001 0.00002 0.00001 2.08774 A7 2.08047 -0.00002 -0.00001 -0.00002 -0.00003 2.08044 A8 2.05698 0.00007 -0.00006 0.00002 -0.00005 2.05693 A9 2.14557 -0.00006 0.00007 0.00000 0.00008 2.14564 A10 2.08628 0.00006 0.00001 -0.00002 -0.00002 2.08626 A11 2.15983 -0.00020 -0.00005 0.00025 0.00020 2.16003 A12 2.03672 0.00014 0.00004 -0.00022 -0.00018 2.03654 A13 2.10878 -0.00004 0.00000 0.00006 0.00006 2.10884 A14 2.08846 0.00002 -0.00002 0.00003 0.00001 2.08848 A15 2.08594 0.00001 0.00002 -0.00009 -0.00007 2.08587 A16 2.08948 -0.00001 0.00000 -0.00004 -0.00004 2.08945 A17 2.09634 0.00001 -0.00002 0.00007 0.00005 2.09640 A18 2.09736 0.00000 0.00002 -0.00003 -0.00002 2.09734 A19 1.95157 0.00016 0.00000 0.00029 0.00029 1.95186 A20 1.92911 0.00002 0.00005 -0.00036 -0.00031 1.92880 A21 2.00164 -0.00040 -0.00003 -0.00001 -0.00004 2.00161 A22 1.90893 -0.00002 -0.00002 0.00005 0.00003 1.90896 A23 1.78337 0.00010 -0.00001 0.00014 0.00014 1.78351 A24 1.88237 0.00016 0.00000 -0.00008 -0.00008 1.88229 A25 1.91335 0.00001 -0.00004 0.00034 0.00030 1.91365 A26 1.93634 -0.00001 -0.00008 0.00011 0.00003 1.93637 A27 1.85371 -0.00001 0.00005 -0.00033 -0.00027 1.85344 A28 1.91612 0.00004 0.00001 0.00031 0.00032 1.91644 A29 2.05590 -0.00029 0.00008 0.00025 0.00033 2.05623 D1 -0.00024 0.00000 -0.00003 0.00006 0.00004 -0.00020 D2 -3.13875 0.00000 -0.00001 0.00001 0.00000 -3.13875 D3 3.13918 0.00000 -0.00003 0.00012 0.00009 3.13927 D4 0.00067 0.00000 -0.00001 0.00007 0.00006 0.00073 D5 0.00170 0.00000 0.00000 0.00004 0.00004 0.00174 D6 3.14069 0.00000 -0.00002 0.00005 0.00003 3.14071 D7 -3.13772 0.00000 0.00000 -0.00002 -0.00002 -3.13774 D8 0.00127 0.00000 -0.00002 -0.00001 -0.00003 0.00124 D9 0.00036 0.00000 0.00002 -0.00010 -0.00008 0.00028 D10 3.12253 0.00000 0.00008 -0.00038 -0.00030 3.12223 D11 3.13887 0.00000 0.00000 -0.00005 -0.00004 3.13882 D12 -0.02215 0.00000 0.00006 -0.00033 -0.00026 -0.02241 D13 -0.00192 -0.00001 0.00001 0.00004 0.00004 -0.00188 D14 -3.11387 0.00000 -0.00005 0.00004 -0.00002 -3.11388 D15 -3.12305 -0.00001 -0.00005 0.00033 0.00027 -3.12278 D16 0.04819 0.00000 -0.00011 0.00033 0.00022 0.04840 D17 -1.42573 0.00001 0.00060 -0.00095 -0.00035 -1.42608 D18 0.61613 0.00000 0.00059 -0.00107 -0.00048 0.61564 D19 1.69566 0.00001 0.00066 -0.00124 -0.00058 1.69508 D20 -2.54567 0.00000 0.00065 -0.00136 -0.00071 -2.54638 D21 0.00343 0.00001 -0.00003 0.00007 0.00003 0.00346 D22 -3.13599 0.00001 0.00000 0.00005 0.00004 -3.13594 D23 3.11743 -0.00001 0.00002 0.00007 0.00009 3.11752 D24 -0.02199 -0.00001 0.00005 0.00005 0.00010 -0.02188 D25 -2.25537 0.00001 -0.00019 0.00101 0.00082 -2.25455 D26 1.89670 -0.00008 -0.00020 0.00100 0.00080 1.89750 D27 -0.23553 -0.00001 -0.00022 0.00139 0.00118 -0.23435 D28 0.91509 0.00002 -0.00025 0.00101 0.00076 0.91585 D29 -1.21602 -0.00007 -0.00026 0.00100 0.00074 -1.21528 D30 2.93494 0.00000 -0.00027 0.00139 0.00112 2.93605 D31 -0.00331 0.00000 0.00003 -0.00010 -0.00007 -0.00339 D32 3.14089 0.00000 0.00005 -0.00011 -0.00006 3.14082 D33 3.13610 0.00000 0.00000 -0.00008 -0.00008 3.13602 D34 -0.00288 0.00000 0.00002 -0.00009 -0.00007 -0.00295 D35 0.84889 -0.00016 0.00014 -0.00181 -0.00168 0.84721 D36 2.96377 -0.00011 0.00012 -0.00137 -0.00125 2.96253 D37 -1.30850 -0.00002 0.00010 -0.00128 -0.00118 -1.30968 D38 0.88394 0.00001 0.00028 0.00053 0.00082 0.88475 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.002516 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-1.289719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888632 -1.021886 0.175646 2 6 0 -1.627483 -1.390906 0.638774 3 6 0 -0.537189 -0.503050 0.548760 4 6 0 -0.733326 0.768071 -0.016068 5 6 0 -2.009844 1.130050 -0.482324 6 6 0 -3.082243 0.245362 -0.387088 7 1 0 -3.722262 -1.718400 0.249230 8 1 0 -1.482544 -2.378833 1.072999 9 1 0 -2.163137 2.113734 -0.925732 10 1 0 -4.065676 0.536884 -0.750674 11 6 0 0.364196 1.782703 -0.194165 12 6 0 0.776396 -0.956500 1.087472 13 1 0 0.080821 2.774663 0.218393 14 1 0 0.623794 1.891087 -1.269918 15 1 0 0.799781 -0.808630 2.186897 16 1 0 0.920385 -2.042220 0.918522 17 16 0 2.203093 -0.064553 0.385923 18 8 0 1.565923 1.492078 0.518649 19 8 0 2.308109 -0.438846 -1.025536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393255 0.000000 3 C 2.436737 1.408947 0.000000 4 C 2.808210 2.426832 1.404724 0.000000 5 C 2.415786 2.785369 2.428758 1.406387 0.000000 6 C 1.400025 2.417869 2.813047 2.434809 1.393479 7 H 1.088800 2.155713 3.422205 3.897007 3.403119 8 H 2.150263 1.088834 2.164967 3.413268 3.874189 9 H 3.401689 3.875190 3.415464 2.163945 1.089836 10 H 2.161773 3.404662 3.901309 3.420183 2.156456 11 C 4.310843 3.838276 2.566924 1.505241 2.478923 12 C 3.777318 2.483681 1.490413 2.543856 3.818518 13 H 4.820089 4.521835 3.351788 2.178123 2.750752 14 H 4.786669 4.413936 3.222944 2.162193 2.852285 15 H 4.206542 2.937233 2.136436 3.112789 4.333268 16 H 4.012674 2.644636 2.151811 3.392043 4.540034 17 S 5.185206 4.061583 2.779917 3.078541 4.464277 18 O 5.126473 4.303936 2.899056 2.469140 3.730834 19 O 5.365528 4.377811 3.252422 3.424325 4.626147 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402542 2.476107 0.000000 9 H 2.150746 4.300774 4.963999 0.000000 10 H 1.088265 2.490792 4.301135 2.477247 0.000000 11 C 3.778701 5.399395 4.725943 2.651827 4.635249 12 C 4.302080 4.639080 2.669466 4.703209 5.390235 13 H 4.094991 5.886596 5.452796 2.604073 4.810425 14 H 4.150002 5.850164 5.306424 2.816917 4.908626 15 H 4.775605 5.003110 2.985852 5.196879 5.840582 16 H 4.791521 4.701806 2.431303 5.493754 5.856517 17 S 5.350548 6.153351 4.405892 5.052656 6.399300 18 O 4.896949 6.192306 4.958266 4.047046 5.851366 19 O 5.470983 6.295051 4.747256 5.149531 6.453893 11 12 13 14 15 11 C 0.000000 12 C 3.052169 0.000000 13 H 1.111077 3.893674 0.000000 14 H 1.111928 3.699909 1.814000 0.000000 15 H 3.546011 1.109571 4.151132 4.389648 0.000000 16 H 4.022121 1.108182 4.939374 4.510892 1.773433 17 S 2.670280 1.822966 3.548697 3.010070 2.401342 18 O 1.427135 2.634852 1.985121 2.060531 2.943345 19 O 3.066799 2.660623 4.103025 2.885348 3.568125 16 17 18 19 16 H 0.000000 17 S 2.416645 0.000000 18 O 3.614953 1.687217 0.000000 19 O 2.876794 1.464014 2.581437 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958180 -0.860459 0.128852 2 6 0 1.718983 -1.443659 -0.126936 3 6 0 0.559155 -0.652321 -0.244035 4 6 0 0.662850 0.741145 -0.099990 5 6 0 1.918069 1.319730 0.159990 6 6 0 3.059627 0.528507 0.272218 7 1 0 3.846354 -1.483738 0.219165 8 1 0 1.646019 -2.524678 -0.234796 9 1 0 2.000031 2.400121 0.277374 10 1 0 4.025697 0.987600 0.472874 11 6 0 -0.512230 1.679179 -0.170923 12 6 0 -0.727458 -1.342532 -0.543313 13 1 0 -0.330558 2.516331 -0.878499 14 1 0 -0.743586 2.090702 0.835807 15 1 0 -0.800981 -1.538466 -1.632969 16 1 0 -0.770461 -2.332750 -0.047647 17 16 0 -2.201794 -0.385622 -0.059719 18 8 0 -1.707580 1.098751 -0.691457 19 8 0 -2.225777 -0.319091 1.402586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489017 0.7368745 0.6155482 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 343.1186128231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 -0.000031 0.000003 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082516675E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9977 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 -0.000003754 0.000001677 -0.000000645 2 6 -0.000000915 0.000002592 -0.000003339 3 6 -0.000021322 -0.000021396 0.000004159 4 6 0.000016115 0.000003266 0.000015418 5 6 -0.000001772 0.000010694 -0.000001105 6 6 -0.000005971 -0.000001622 -0.000000547 7 1 0.000001626 -0.000001418 -0.000000179 8 1 0.000000973 -0.000000569 -0.000000855 9 1 -0.000003425 0.000000577 -0.000000917 10 1 0.000001800 0.000001160 -0.000000973 11 6 0.000007200 -0.000001325 -0.000015671 12 6 0.000025080 -0.000011154 -0.000004704 13 1 -0.000006540 -0.000000756 -0.000001248 14 1 -0.000002210 -0.000001211 0.000000718 15 1 -0.000004920 0.000008436 -0.000005382 16 1 -0.000003026 0.000006695 0.000002604 17 16 0.000007953 -0.000003950 -0.000022353 18 8 0.000001219 0.000002973 0.000009736 19 8 -0.000008111 0.000005332 0.000025283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025283 RMS 0.000008771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026320 RMS 0.000006054 Search for a local minimum. Step number 36 out of a maximum of 96 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 25 28 29 30 31 32 33 34 35 36 DE= -1.06D-07 DEPred=-1.29D-07 R= 8.19D-01 Trust test= 8.19D-01 RLast= 3.73D-03 DXMaxT set to 3.51D-01 ITU= 0 0 1 1 1 1 1 0 0 1 0 -1 1 0 -1 1 1 0 -1 1 ITU= 1 1 0 1 1 1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00063 0.01048 0.01625 0.01780 0.02046 Eigenvalues --- 0.02079 0.02116 0.02116 0.02135 0.02154 Eigenvalues --- 0.02236 0.05012 0.06880 0.07253 0.10602 Eigenvalues --- 0.12076 0.12396 0.15485 0.15977 0.16002 Eigenvalues --- 0.16009 0.16036 0.17338 0.18788 0.22000 Eigenvalues --- 0.22571 0.23502 0.24507 0.25779 0.30832 Eigenvalues --- 0.32448 0.32772 0.33481 0.33685 0.34861 Eigenvalues --- 0.34918 0.34993 0.35006 0.36479 0.38913 Eigenvalues --- 0.39613 0.41186 0.43105 0.44217 0.45736 Eigenvalues --- 0.46188 0.49925 0.88753 0.97382 1.12427 Eigenvalues --- 8.98891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.75277739D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93227 0.07643 -0.03916 0.00935 0.02112 Iteration 1 RMS(Cart)= 0.00030207 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00000 0.00001 0.00001 0.00002 2.63289 R2 2.64566 0.00000 -0.00001 0.00001 0.00000 2.64566 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66252 0.00000 -0.00002 0.00001 -0.00001 2.66251 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65454 0.00001 0.00000 0.00003 0.00003 2.65458 R7 2.81647 0.00001 0.00000 0.00004 0.00004 2.81651 R8 2.65769 0.00001 0.00000 0.00002 0.00001 2.65770 R9 2.84449 0.00000 0.00000 0.00001 0.00001 2.84450 R10 2.63329 0.00000 0.00001 0.00001 0.00002 2.63331 R11 2.05949 0.00000 0.00000 0.00001 0.00000 2.05950 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09963 0.00000 0.00001 -0.00001 0.00000 2.09963 R14 2.10124 0.00000 -0.00001 0.00000 0.00000 2.10123 R15 2.69689 0.00001 0.00000 0.00001 0.00001 2.69691 R16 2.09678 0.00000 0.00000 -0.00001 -0.00001 2.09677 R17 2.09416 -0.00001 -0.00002 -0.00001 -0.00003 2.09413 R18 3.18838 0.00000 0.00007 0.00001 0.00008 3.18846 R19 2.76659 -0.00003 -0.00001 -0.00002 -0.00003 2.76655 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09572 0.00000 -0.00001 -0.00001 -0.00002 2.09570 A3 2.09477 0.00000 0.00001 0.00001 0.00001 2.09478 A4 2.10868 0.00000 -0.00001 0.00001 0.00000 2.10868 A5 2.08676 0.00000 0.00001 -0.00001 0.00000 2.08676 A6 2.08774 0.00000 0.00001 0.00000 0.00000 2.08774 A7 2.08044 0.00000 0.00002 -0.00002 0.00000 2.08044 A8 2.05693 0.00002 0.00008 0.00003 0.00011 2.05704 A9 2.14564 -0.00002 -0.00010 -0.00002 -0.00011 2.14553 A10 2.08626 0.00000 -0.00001 0.00001 0.00000 2.08626 A11 2.16003 0.00001 0.00002 0.00000 0.00002 2.16006 A12 2.03654 -0.00001 -0.00002 -0.00001 -0.00003 2.03651 A13 2.10884 0.00000 -0.00001 0.00000 -0.00001 2.10883 A14 2.08848 0.00000 0.00001 0.00002 0.00003 2.08851 A15 2.08587 0.00000 0.00000 -0.00002 -0.00002 2.08585 A16 2.08945 0.00000 0.00001 0.00000 0.00000 2.08945 A17 2.09640 0.00000 0.00000 0.00001 0.00002 2.09641 A18 2.09734 0.00000 -0.00001 -0.00001 -0.00002 2.09732 A19 1.95186 -0.00001 -0.00005 -0.00001 -0.00006 1.95180 A20 1.92880 -0.00001 0.00000 -0.00003 -0.00003 1.92877 A21 2.00161 0.00001 0.00008 -0.00005 0.00003 2.00163 A22 1.90896 0.00000 0.00001 -0.00001 0.00000 1.90896 A23 1.78351 0.00000 -0.00001 0.00006 0.00005 1.78356 A24 1.88229 0.00000 -0.00003 0.00004 0.00001 1.88230 A25 1.91365 -0.00001 0.00000 -0.00010 -0.00010 1.91355 A26 1.93637 0.00000 0.00007 -0.00001 0.00006 1.93643 A27 1.85344 0.00001 0.00002 0.00000 0.00003 1.85346 A28 1.91644 0.00000 -0.00001 -0.00002 -0.00003 1.91642 A29 2.05623 0.00000 -0.00003 -0.00008 -0.00011 2.05612 D1 -0.00020 0.00000 0.00001 -0.00003 -0.00002 -0.00022 D2 -3.13875 0.00000 0.00001 -0.00001 0.00000 -3.13874 D3 3.13927 0.00000 0.00001 -0.00004 -0.00003 3.13924 D4 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00072 D5 0.00174 0.00000 0.00000 0.00003 0.00004 0.00178 D6 3.14071 0.00000 0.00001 -0.00002 -0.00001 3.14070 D7 -3.13774 0.00000 0.00001 0.00004 0.00005 -3.13769 D8 0.00124 0.00000 0.00001 -0.00001 0.00000 0.00124 D9 0.00028 0.00000 -0.00002 -0.00002 -0.00004 0.00024 D10 3.12223 0.00000 -0.00001 -0.00006 -0.00007 3.12216 D11 3.13882 0.00000 -0.00002 -0.00005 -0.00006 3.13876 D12 -0.02241 0.00000 -0.00001 -0.00009 -0.00010 -0.02251 D13 -0.00188 0.00000 0.00001 0.00007 0.00008 -0.00180 D14 -3.11388 0.00000 0.00003 0.00015 0.00019 -3.11370 D15 -3.12278 0.00000 0.00000 0.00011 0.00011 -3.12267 D16 0.04840 0.00000 0.00002 0.00020 0.00022 0.04862 D17 -1.42608 -0.00001 -0.00067 0.00007 -0.00060 -1.42668 D18 0.61564 -0.00001 -0.00060 0.00001 -0.00059 0.61506 D19 1.69508 0.00000 -0.00066 0.00003 -0.00063 1.69445 D20 -2.54638 0.00000 -0.00059 -0.00003 -0.00062 -2.54700 D21 0.00346 0.00000 0.00001 -0.00007 -0.00006 0.00340 D22 -3.13594 0.00000 -0.00001 0.00001 0.00000 -3.13594 D23 3.11752 0.00000 -0.00001 -0.00015 -0.00016 3.11736 D24 -0.02188 0.00000 -0.00003 -0.00007 -0.00009 -0.02198 D25 -2.25455 -0.00001 0.00041 -0.00041 0.00000 -2.25455 D26 1.89750 0.00000 0.00043 -0.00038 0.00006 1.89756 D27 -0.23435 -0.00001 0.00041 -0.00038 0.00004 -0.23431 D28 0.91585 -0.00001 0.00043 -0.00033 0.00010 0.91596 D29 -1.21528 0.00000 0.00045 -0.00029 0.00016 -1.21512 D30 2.93605 -0.00001 0.00043 -0.00029 0.00014 2.93620 D31 -0.00339 0.00000 -0.00001 0.00002 0.00000 -0.00338 D32 3.14082 0.00000 -0.00002 0.00007 0.00006 3.14088 D33 3.13602 0.00000 0.00000 -0.00006 -0.00006 3.13596 D34 -0.00295 0.00000 0.00000 -0.00001 -0.00001 -0.00296 D35 0.84721 0.00000 -0.00031 0.00029 -0.00002 0.84719 D36 2.96253 -0.00001 -0.00034 0.00030 -0.00005 2.96248 D37 -1.30968 0.00000 -0.00035 0.00033 -0.00002 -1.30970 D38 0.88475 -0.00002 -0.00014 -0.00015 -0.00029 0.88447 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.052713D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1111 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4271 -DE/DX = 0.0 ! ! R16 R(12,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(12,16) 1.1082 -DE/DX = 0.0 ! ! R18 R(17,18) 1.6872 -DE/DX = 0.0 ! ! R19 R(17,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9028 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0758 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8186 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6187 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2002 -DE/DX = 0.0 ! ! A8 A(2,3,12) 117.8535 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.9362 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.534 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7606 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.685 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8275 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6609 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5115 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1146 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1686 -DE/DX = 0.0 ! ! A19 A(4,11,13) 111.8332 -DE/DX = 0.0 ! ! A20 A(4,11,14) 110.5119 -DE/DX = 0.0 ! ! A21 A(4,11,18) 114.6835 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3753 -DE/DX = 0.0 ! ! A23 A(13,11,18) 102.1875 -DE/DX = 0.0 ! ! A24 A(14,11,18) 107.8473 -DE/DX = 0.0 ! ! A25 A(3,12,15) 109.6441 -DE/DX = 0.0 ! ! A26 A(3,12,16) 110.946 -DE/DX = 0.0 ! ! A27 A(15,12,16) 106.194 -DE/DX = 0.0 ! ! A28 A(18,17,19) 109.8042 -DE/DX = 0.0 ! ! A29 A(11,18,17) 117.813 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0116 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.837 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8672 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0418 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0998 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9497 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7791 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0709 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0161 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 178.8907 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8413 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -1.2841 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1077 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4124 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -178.9221 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 2.7732 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -81.7086 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) 35.2737 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) 97.1209 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) -145.8969 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1984 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.6763 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.621 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -1.2537 -DE/DX = 0.0 ! ! D25 D(3,4,11,13) -129.1764 -DE/DX = 0.0 ! ! D26 D(3,4,11,14) 108.7187 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -13.4273 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 52.4745 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -69.6305 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 168.2235 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.1942 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.956 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.6807 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.1691 -DE/DX = 0.0 ! ! D35 D(4,11,18,17) 48.5416 -DE/DX = 0.0 ! ! D36 D(13,11,18,17) 169.7402 -DE/DX = 0.0 ! ! D37 D(14,11,18,17) -75.0393 -DE/DX = 0.0 ! ! D38 D(19,17,18,11) 50.6927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888632 -1.021886 0.175646 2 6 0 -1.627483 -1.390906 0.638774 3 6 0 -0.537189 -0.503050 0.548760 4 6 0 -0.733326 0.768071 -0.016068 5 6 0 -2.009844 1.130050 -0.482324 6 6 0 -3.082243 0.245362 -0.387088 7 1 0 -3.722262 -1.718400 0.249230 8 1 0 -1.482544 -2.378833 1.072999 9 1 0 -2.163137 2.113734 -0.925732 10 1 0 -4.065676 0.536884 -0.750674 11 6 0 0.364196 1.782703 -0.194165 12 6 0 0.776396 -0.956500 1.087472 13 1 0 0.080821 2.774663 0.218393 14 1 0 0.623794 1.891087 -1.269918 15 1 0 0.799781 -0.808630 2.186897 16 1 0 0.920385 -2.042220 0.918522 17 16 0 2.203093 -0.064553 0.385923 18 8 0 1.565923 1.492078 0.518649 19 8 0 2.308109 -0.438846 -1.025536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393255 0.000000 3 C 2.436737 1.408947 0.000000 4 C 2.808210 2.426832 1.404724 0.000000 5 C 2.415786 2.785369 2.428758 1.406387 0.000000 6 C 1.400025 2.417869 2.813047 2.434809 1.393479 7 H 1.088800 2.155713 3.422205 3.897007 3.403119 8 H 2.150263 1.088834 2.164967 3.413268 3.874189 9 H 3.401689 3.875190 3.415464 2.163945 1.089836 10 H 2.161773 3.404662 3.901309 3.420183 2.156456 11 C 4.310843 3.838276 2.566924 1.505241 2.478923 12 C 3.777318 2.483681 1.490413 2.543856 3.818518 13 H 4.820089 4.521835 3.351788 2.178123 2.750752 14 H 4.786669 4.413936 3.222944 2.162193 2.852285 15 H 4.206542 2.937233 2.136436 3.112789 4.333268 16 H 4.012674 2.644636 2.151811 3.392043 4.540034 17 S 5.185206 4.061583 2.779917 3.078541 4.464277 18 O 5.126473 4.303936 2.899056 2.469140 3.730834 19 O 5.365528 4.377811 3.252422 3.424325 4.626147 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402542 2.476107 0.000000 9 H 2.150746 4.300774 4.963999 0.000000 10 H 1.088265 2.490792 4.301135 2.477247 0.000000 11 C 3.778701 5.399395 4.725943 2.651827 4.635249 12 C 4.302080 4.639080 2.669466 4.703209 5.390235 13 H 4.094991 5.886596 5.452796 2.604073 4.810425 14 H 4.150002 5.850164 5.306424 2.816917 4.908626 15 H 4.775605 5.003110 2.985852 5.196879 5.840582 16 H 4.791521 4.701806 2.431303 5.493754 5.856517 17 S 5.350548 6.153351 4.405892 5.052656 6.399300 18 O 4.896949 6.192306 4.958266 4.047046 5.851366 19 O 5.470983 6.295051 4.747256 5.149531 6.453893 11 12 13 14 15 11 C 0.000000 12 C 3.052169 0.000000 13 H 1.111077 3.893674 0.000000 14 H 1.111928 3.699909 1.814000 0.000000 15 H 3.546011 1.109571 4.151132 4.389648 0.000000 16 H 4.022121 1.108182 4.939374 4.510892 1.773433 17 S 2.670280 1.822966 3.548697 3.010070 2.401342 18 O 1.427135 2.634852 1.985121 2.060531 2.943345 19 O 3.066799 2.660623 4.103025 2.885348 3.568125 16 17 18 19 16 H 0.000000 17 S 2.416645 0.000000 18 O 3.614953 1.687217 0.000000 19 O 2.876794 1.464014 2.581437 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958180 -0.860459 0.128852 2 6 0 1.718983 -1.443659 -0.126936 3 6 0 0.559155 -0.652321 -0.244035 4 6 0 0.662850 0.741145 -0.099990 5 6 0 1.918069 1.319730 0.159990 6 6 0 3.059627 0.528507 0.272218 7 1 0 3.846354 -1.483738 0.219165 8 1 0 1.646019 -2.524678 -0.234796 9 1 0 2.000031 2.400121 0.277374 10 1 0 4.025697 0.987600 0.472874 11 6 0 -0.512230 1.679179 -0.170923 12 6 0 -0.727458 -1.342532 -0.543313 13 1 0 -0.330558 2.516331 -0.878499 14 1 0 -0.743586 2.090702 0.835807 15 1 0 -0.800981 -1.538466 -1.632969 16 1 0 -0.770461 -2.332750 -0.047647 17 16 0 -2.201794 -0.385622 -0.059719 18 8 0 -1.707580 1.098751 -0.691457 19 8 0 -2.225777 -0.319091 1.402586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489017 0.7368745 0.6155482 ********************************************************************** 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 -- -1.16457 -1.10359 -1.06584 -1.00319 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86110 -0.81018 -0.78519 -0.70601 Alpha occ. eigenvalues -- -0.64946 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40965 Alpha occ. eigenvalues -- -0.39669 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04947 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201235 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092861 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142126 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847930 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850816 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019420 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.606993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844775 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852909 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805168 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807097 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784072 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572242 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.691608 Mulliken charges: 1 1 C -0.119036 2 C -0.201235 3 C 0.103067 4 C -0.092861 5 C -0.142126 6 C -0.158020 7 H 0.145600 8 H 0.152070 9 H 0.147641 10 H 0.149184 11 C -0.019420 12 C -0.606993 13 H 0.155225 14 H 0.147091 15 H 0.194832 16 H 0.192903 17 S 1.215928 18 O -0.572242 19 O -0.691608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049165 3 C 0.103067 4 C -0.092861 5 C 0.005515 6 C -0.008836 11 C 0.282897 12 C -0.219259 17 S 1.215928 18 O -0.572242 19 O -0.691608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4452 Y= -0.9234 Z= -2.6671 Tot= 3.1709 N-N= 3.431186128231D+02 E-N=-6.145677385188D+02 KE=-3.440777600693D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|JB2813|11-Jun-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.8886320545,-1.0218855019,0.175646263|C,-1.6274 831276,-1.3909056125,0.6387736702|C,-0.5371890633,-0.5030504158,0.5487 595645|C,-0.733325651,0.7680711511,-0.016067659|C,-2.0098441501,1.1300 504618,-0.4823239312|C,-3.0822430952,0.2453616334,-0.3870880643|H,-3.7 222623687,-1.7183998264,0.2492296874|H,-1.4825437755,-2.3788331428,1.0 729987378|H,-2.1631371771,2.1137339704,-0.9257315428|H,-4.065675816,0. 5368838533,-0.7506742414|C,0.3641959521,1.7827030174,-0.1941648633|C,0 .7763955467,-0.9564996153,1.0874720719|H,0.0808208435,2.7746634381,0.2 183934697|H,0.6237941223,1.8910874,-1.2699179895|H,0.7997806698,-0.808 629937,2.1868967799|H,0.9203846705,-2.0422202643,0.9185217111|S,2.2030 92867,-0.0645526493,0.3859225795|O,1.5659225447,1.4920783759,0.5186493 238|O,2.3081090625,-0.4388463362,-1.0255355672||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0780083|RMSD=8.075e-009|RMSF=8.771e-006|Dipole=-0.6 013679,-0.0791524,1.0901474|PG=C01 [X(C8H8O2S1)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 17:16:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8886320545,-1.0218855019,0.175646263 C,0,-1.6274831276,-1.3909056125,0.6387736702 C,0,-0.5371890633,-0.5030504158,0.5487595645 C,0,-0.733325651,0.7680711511,-0.016067659 C,0,-2.0098441501,1.1300504618,-0.4823239312 C,0,-3.0822430952,0.2453616334,-0.3870880643 H,0,-3.7222623687,-1.7183998264,0.2492296874 H,0,-1.4825437755,-2.3788331428,1.0729987378 H,0,-2.1631371771,2.1137339704,-0.9257315428 H,0,-4.065675816,0.5368838533,-0.7506742414 C,0,0.3641959521,1.7827030174,-0.1941648633 C,0,0.7763955467,-0.9564996153,1.0874720719 H,0,0.0808208435,2.7746634381,0.2183934697 H,0,0.6237941223,1.8910874,-1.2699179895 H,0,0.7997806698,-0.808629937,2.1868967799 H,0,0.9203846705,-2.0422202643,0.9185217111 S,0,2.203092867,-0.0645526493,0.3859225795 O,0,1.5659225447,1.4920783759,0.5186493238 O,0,2.3081090625,-0.4388463362,-1.0255355672 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.4271 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.1082 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.6872 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9028 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0758 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0213 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8186 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5624 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6187 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2002 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 117.8535 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 122.9362 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.534 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7606 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.685 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8275 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6609 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5115 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1146 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1686 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 111.8332 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 110.5119 calculate D2E/DX2 analytically ! ! A21 A(4,11,18) 114.6835 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3753 calculate D2E/DX2 analytically ! ! A23 A(13,11,18) 102.1875 calculate D2E/DX2 analytically ! ! A24 A(14,11,18) 107.8473 calculate D2E/DX2 analytically ! ! A25 A(3,12,15) 109.6441 calculate D2E/DX2 analytically ! ! A26 A(3,12,16) 110.946 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 106.194 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 109.8042 calculate D2E/DX2 analytically ! ! A29 A(11,18,17) 117.813 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0116 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.837 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8672 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0418 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0998 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9497 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7791 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0709 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0161 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 178.8907 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8413 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -1.2841 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1077 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4124 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -178.9221 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 2.7732 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) -81.7086 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) 35.2737 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) 97.1209 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) -145.8969 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.1984 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.6763 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 178.621 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -1.2537 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,13) -129.1764 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,14) 108.7187 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -13.4273 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) 52.4745 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -69.6305 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 168.2235 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.1942 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.956 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.6807 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.1691 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,17) 48.5416 calculate D2E/DX2 analytically ! ! D36 D(13,11,18,17) 169.7402 calculate D2E/DX2 analytically ! ! D37 D(14,11,18,17) -75.0393 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,11) 50.6927 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 -2.888632 -1.021886 0.175646 2 6 0 -1.627483 -1.390906 0.638774 3 6 0 -0.537189 -0.503050 0.548760 4 6 0 -0.733326 0.768071 -0.016068 5 6 0 -2.009844 1.130050 -0.482324 6 6 0 -3.082243 0.245362 -0.387088 7 1 0 -3.722262 -1.718400 0.249230 8 1 0 -1.482544 -2.378833 1.072999 9 1 0 -2.163137 2.113734 -0.925732 10 1 0 -4.065676 0.536884 -0.750674 11 6 0 0.364196 1.782703 -0.194165 12 6 0 0.776396 -0.956500 1.087472 13 1 0 0.080821 2.774663 0.218393 14 1 0 0.623794 1.891087 -1.269918 15 1 0 0.799781 -0.808630 2.186897 16 1 0 0.920385 -2.042220 0.918522 17 16 0 2.203093 -0.064553 0.385923 18 8 0 1.565923 1.492078 0.518649 19 8 0 2.308109 -0.438846 -1.025536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393255 0.000000 3 C 2.436737 1.408947 0.000000 4 C 2.808210 2.426832 1.404724 0.000000 5 C 2.415786 2.785369 2.428758 1.406387 0.000000 6 C 1.400025 2.417869 2.813047 2.434809 1.393479 7 H 1.088800 2.155713 3.422205 3.897007 3.403119 8 H 2.150263 1.088834 2.164967 3.413268 3.874189 9 H 3.401689 3.875190 3.415464 2.163945 1.089836 10 H 2.161773 3.404662 3.901309 3.420183 2.156456 11 C 4.310843 3.838276 2.566924 1.505241 2.478923 12 C 3.777318 2.483681 1.490413 2.543856 3.818518 13 H 4.820089 4.521835 3.351788 2.178123 2.750752 14 H 4.786669 4.413936 3.222944 2.162193 2.852285 15 H 4.206542 2.937233 2.136436 3.112789 4.333268 16 H 4.012674 2.644636 2.151811 3.392043 4.540034 17 S 5.185206 4.061583 2.779917 3.078541 4.464277 18 O 5.126473 4.303936 2.899056 2.469140 3.730834 19 O 5.365528 4.377811 3.252422 3.424325 4.626147 6 7 8 9 10 6 C 0.000000 7 H 2.161223 0.000000 8 H 3.402542 2.476107 0.000000 9 H 2.150746 4.300774 4.963999 0.000000 10 H 1.088265 2.490792 4.301135 2.477247 0.000000 11 C 3.778701 5.399395 4.725943 2.651827 4.635249 12 C 4.302080 4.639080 2.669466 4.703209 5.390235 13 H 4.094991 5.886596 5.452796 2.604073 4.810425 14 H 4.150002 5.850164 5.306424 2.816917 4.908626 15 H 4.775605 5.003110 2.985852 5.196879 5.840582 16 H 4.791521 4.701806 2.431303 5.493754 5.856517 17 S 5.350548 6.153351 4.405892 5.052656 6.399300 18 O 4.896949 6.192306 4.958266 4.047046 5.851366 19 O 5.470983 6.295051 4.747256 5.149531 6.453893 11 12 13 14 15 11 C 0.000000 12 C 3.052169 0.000000 13 H 1.111077 3.893674 0.000000 14 H 1.111928 3.699909 1.814000 0.000000 15 H 3.546011 1.109571 4.151132 4.389648 0.000000 16 H 4.022121 1.108182 4.939374 4.510892 1.773433 17 S 2.670280 1.822966 3.548697 3.010070 2.401342 18 O 1.427135 2.634852 1.985121 2.060531 2.943345 19 O 3.066799 2.660623 4.103025 2.885348 3.568125 16 17 18 19 16 H 0.000000 17 S 2.416645 0.000000 18 O 3.614953 1.687217 0.000000 19 O 2.876794 1.464014 2.581437 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958180 -0.860459 0.128852 2 6 0 1.718983 -1.443659 -0.126936 3 6 0 0.559155 -0.652321 -0.244035 4 6 0 0.662850 0.741145 -0.099990 5 6 0 1.918069 1.319730 0.159990 6 6 0 3.059627 0.528507 0.272218 7 1 0 3.846354 -1.483738 0.219165 8 1 0 1.646019 -2.524678 -0.234796 9 1 0 2.000031 2.400121 0.277374 10 1 0 4.025697 0.987600 0.472874 11 6 0 -0.512230 1.679179 -0.170923 12 6 0 -0.727458 -1.342532 -0.543313 13 1 0 -0.330558 2.516331 -0.878499 14 1 0 -0.743586 2.090702 0.835807 15 1 0 -0.800981 -1.538466 -1.632969 16 1 0 -0.770461 -2.332750 -0.047647 17 16 0 -2.201794 -0.385622 -0.059719 18 8 0 -1.707580 1.098751 -0.691457 19 8 0 -2.225777 -0.319091 1.402586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489017 0.7368745 0.6155482 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 343.1186128231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\1106\endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082516719E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9977 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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16457 -1.10359 -1.06584 -1.00319 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86110 -0.81018 -0.78519 -0.70601 Alpha occ. eigenvalues -- -0.64946 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40965 Alpha occ. eigenvalues -- -0.39669 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04947 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201235 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092861 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142126 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847930 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850816 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019420 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.606993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844775 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852909 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805168 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807097 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784072 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572242 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.691608 Mulliken charges: 1 1 C -0.119036 2 C -0.201235 3 C 0.103067 4 C -0.092861 5 C -0.142126 6 C -0.158020 7 H 0.145600 8 H 0.152070 9 H 0.147641 10 H 0.149184 11 C -0.019420 12 C -0.606993 13 H 0.155225 14 H 0.147091 15 H 0.194832 16 H 0.192903 17 S 1.215928 18 O -0.572242 19 O -0.691608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049165 3 C 0.103067 4 C -0.092861 5 C 0.005515 6 C -0.008836 11 C 0.282897 12 C -0.219259 17 S 1.215928 18 O -0.572242 19 O -0.691608 APT charges: 1 1 C -0.133465 2 C -0.242707 3 C 0.192397 4 C -0.109844 5 C -0.124371 6 C -0.241865 7 H 0.180707 8 H 0.178502 9 H 0.170480 10 H 0.188379 11 C 0.083863 12 C -0.813875 13 H 0.131705 14 H 0.113378 15 H 0.200799 16 H 0.217868 17 S 1.564460 18 O -0.781121 19 O -0.775279 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047242 2 C -0.064204 3 C 0.192397 4 C -0.109844 5 C 0.046109 6 C -0.053485 11 C 0.328945 12 C -0.395208 17 S 1.564460 18 O -0.781121 19 O -0.775279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4452 Y= -0.9234 Z= -2.6671 Tot= 3.1709 N-N= 3.431186128231D+02 E-N=-6.145677385172D+02 KE=-3.440777600689D+01 Exact polarizability: 119.854 -0.595 102.529 1.164 0.681 50.087 Approx polarizability: 87.929 0.840 93.853 2.981 0.613 44.288 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 --- -0.5874 -0.5616 -0.1642 0.3209 0.9722 1.0633 Low frequencies --- 27.8304 97.2339 141.2938 Diagonal vibrational polarizability: 185.2101112 49.0160132 59.3283437 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 -- 27.8302 97.2339 141.2938 Red. masses -- 4.1146 5.3650 2.9702 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6980 9.0837 11.3888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 9 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 10 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 13 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 14 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 15 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 16 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 17 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 18 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 19 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.4759 254.8866 294.3605 Red. masses -- 3.1019 3.3821 7.3375 Frc consts -- 0.0929 0.1295 0.3746 IR Inten -- 5.3599 3.3120 19.5981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 0.02 -0.07 0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 10 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 12 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 13 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.08 0.23 0.21 14 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 15 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 16 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 17 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 18 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 338.9676 393.0150 410.1118 Red. masses -- 5.8862 9.0066 2.4853 Frc consts -- 0.3985 0.8196 0.2463 IR Inten -- 20.3549 26.3012 12.1279 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.16 0.24 0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 8 1 0.32 -0.06 0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 9 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 10 1 -0.08 0.26 0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 11 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 13 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 14 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 15 1 -0.18 0.19 -0.08 0.12 0.14 0.10 0.11 0.19 -0.05 16 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 17 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 18 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 19 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0452 454.7979 568.7195 Red. masses -- 6.2532 2.7005 6.2555 Frc consts -- 0.7037 0.3291 1.1921 IR Inten -- 21.7261 1.4300 1.5832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 10 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 13 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 14 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 15 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 16 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 17 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 18 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 19 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.8884 639.2080 663.1640 Red. masses -- 6.2113 3.4186 5.8286 Frc consts -- 1.3791 0.8230 1.5103 IR Inten -- 36.0335 26.1733 68.2546 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 2 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 3 6 0.14 0.03 -0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 4 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 5 6 -0.18 -0.07 -0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 6 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 7 1 0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 8 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 9 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 10 1 -0.30 0.09 0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 11 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 12 6 0.08 0.08 0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 13 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 14 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 15 1 0.05 0.06 0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 16 1 0.12 0.12 0.07 0.06 0.15 0.23 -0.17 -0.10 -0.20 17 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 18 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 19 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 746.9324 792.7580 828.0867 Red. masses -- 4.9327 1.2669 4.6050 Frc consts -- 1.6214 0.4691 1.8605 IR Inten -- 22.7802 47.8003 13.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 11 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 13 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 14 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 15 1 0.31 -0.39 -0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 16 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 17 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 19 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8655 873.4920 897.5012 Red. masses -- 1.9669 2.7189 1.4065 Frc consts -- 0.8469 1.2223 0.6675 IR Inten -- 41.3326 16.6173 10.1646 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 8 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 9 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 10 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 13 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 14 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 15 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 16 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8521 971.1594 984.4308 Red. masses -- 1.6090 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2892 8.7295 0.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 -0.02 -0.01 0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 -0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.04 -0.01 0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 0.08 0.04 -0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 1 0.03 0.01 -0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 10 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 11 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 14 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 15 1 -0.17 0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 16 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0056 1070.2212 1092.8737 Red. masses -- 2.3486 5.3045 1.7028 Frc consts -- 1.5489 3.5796 1.1983 IR Inten -- 95.5110 124.3782 39.8535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 13 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 14 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 15 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.72 0.06 -0.04 16 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 17 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 18 8 0.01 0.00 0.00 0.05 0.05 0.02 0.00 0.00 0.00 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.5585 1151.4979 1155.4084 Red. masses -- 5.7765 1.2206 1.3539 Frc consts -- 4.2279 0.9535 1.0649 IR Inten -- 37.1435 4.8580 4.1044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 8 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 9 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 10 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 13 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 14 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 15 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 16 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5028 1204.4418 1234.9910 Red. masses -- 1.3676 1.1579 1.1517 Frc consts -- 1.0890 0.9896 1.0349 IR Inten -- 22.1929 39.4314 44.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 8 1 -0.28 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 9 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 10 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 13 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 14 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 15 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 16 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7061 1245.3346 1275.8475 Red. masses -- 1.1654 1.2204 1.4343 Frc consts -- 1.0604 1.1152 1.3756 IR Inten -- 19.1512 4.0629 45.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.24 0.32 0.07 -0.22 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 11 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 13 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 14 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 15 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 16 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1576 1304.3079 1347.8186 Red. masses -- 2.0810 1.3127 4.2167 Frc consts -- 2.0156 1.3157 4.5132 IR Inten -- 33.1248 16.5089 1.8460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 2 6 -0.01 0.06 0.00 0.05 0.00 0.01 0.14 0.11 0.03 3 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 4 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 5 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 8 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 9 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 10 1 -0.08 0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 11 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 12 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 13 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.13 0.07 0.09 14 1 0.05 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 15 1 -0.01 -0.10 0.05 0.12 0.02 -0.02 0.07 0.00 -0.04 16 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 17 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8480 1535.3413 1645.1263 Red. masses -- 4.6887 4.9093 10.4025 Frc consts -- 6.0334 6.8183 16.5878 IR Inten -- 18.5263 35.5085 0.9085 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.19 0.00 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.03 -0.04 -0.01 9 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 10 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 13 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 14 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 15 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 16 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6959 2647.9778 2663.4807 Red. masses -- 10.6678 1.0840 1.0861 Frc consts -- 17.0639 4.4783 4.5396 IR Inten -- 16.7910 51.2234 102.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 13 1 -0.15 0.03 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 14 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 0.01 15 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 0.16 0.71 16 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6267 2732.0790 2747.7585 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6093 4.7578 IR Inten -- 65.6228 102.8420 26.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 10 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 13 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 14 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 15 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 16 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4892 2757.7595 2767.2902 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2848 206.0319 130.5743 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 15 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 16 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.843532449.184012931.92524 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03536 0.02954 Rotational constants (GHZ): 2.14890 0.73687 0.61555 Zero-point vibrational energy 355782.7 (Joules/Mol) 85.03411 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.04 139.90 203.29 324.41 366.72 (Kelvin) 423.52 487.70 565.46 590.06 628.81 654.35 818.26 883.25 919.68 954.14 1074.67 1140.60 1191.43 1229.96 1256.76 1291.30 1357.99 1397.28 1416.37 1522.23 1539.81 1572.40 1603.60 1656.75 1662.37 1672.58 1732.92 1776.87 1787.97 1791.76 1835.66 1844.74 1876.61 1939.21 2126.29 2209.01 2366.97 2370.66 3809.84 3832.15 3901.42 3930.85 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021695 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.901 Vibration 1 0.593 1.984 5.978 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137905D-45 -45.860421 -105.597523 Total V=0 0.295078D+17 16.469936 37.923430 Vib (Bot) 0.183245D-59 -59.736968 -137.549453 Vib (Bot) 1 0.744046D+01 0.871600 2.006932 Vib (Bot) 2 0.211177D+01 0.324647 0.747528 Vib (Bot) 3 0.143860D+01 0.157939 0.363667 Vib (Bot) 4 0.875237D+00 -0.057874 -0.133260 Vib (Bot) 5 0.763933D+00 -0.116945 -0.269275 Vib (Bot) 6 0.648103D+00 -0.188356 -0.433705 Vib (Bot) 7 0.548153D+00 -0.261098 -0.601201 Vib (Bot) 8 0.455817D+00 -0.341210 -0.785664 Vib (Bot) 9 0.431364D+00 -0.365156 -0.840803 Vib (Bot) 10 0.396474D+00 -0.401785 -0.925145 Vib (Bot) 11 0.375591D+00 -0.425285 -0.979255 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239755D+00 -0.620231 -1.428136 Vib (V=0) 0.392093D+03 2.593390 5.971500 Vib (V=0) 1 0.795724D+01 0.900762 2.074082 Vib (V=0) 2 0.267016D+01 0.426537 0.982138 Vib (V=0) 3 0.202301D+01 0.305998 0.704586 Vib (V=0) 4 0.150799D+01 0.178398 0.410776 Vib (V=0) 5 0.141301D+01 0.150146 0.345725 Vib (V=0) 6 0.131856D+01 0.120099 0.276539 Vib (V=0) 7 0.124194D+01 0.094100 0.216673 Vib (V=0) 8 0.117659D+01 0.070624 0.162617 Vib (V=0) 9 0.116036D+01 0.064593 0.148730 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051289 0.118098 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879089D+06 5.944033 13.686641 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003762 0.000001685 -0.000000650 2 6 -0.000000904 0.000002596 -0.000003337 3 6 -0.000021326 -0.000021407 0.000004162 4 6 0.000016108 0.000003273 0.000015411 5 6 -0.000001761 0.000010697 -0.000001103 6 6 -0.000005974 -0.000001632 -0.000000544 7 1 0.000001627 -0.000001418 -0.000000179 8 1 0.000000973 -0.000000570 -0.000000854 9 1 -0.000003425 0.000000577 -0.000000917 10 1 0.000001800 0.000001160 -0.000000973 11 6 0.000007200 -0.000001326 -0.000015671 12 6 0.000025080 -0.000011153 -0.000004704 13 1 -0.000006541 -0.000000757 -0.000001248 14 1 -0.000002210 -0.000001210 0.000000718 15 1 -0.000004922 0.000008436 -0.000005382 16 1 -0.000003025 0.000006695 0.000002604 17 16 0.000007953 -0.000003948 -0.000022353 18 8 0.000001220 0.000002971 0.000009735 19 8 -0.000008111 0.000005331 0.000025283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025283 RMS 0.000008771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026320 RMS 0.000006054 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 --- 0.00048 0.00454 0.01149 0.01225 0.01367 Eigenvalues --- 0.01895 0.02212 0.02454 0.02700 0.02790 Eigenvalues --- 0.03001 0.04371 0.05043 0.05330 0.08812 Eigenvalues --- 0.09013 0.09128 0.10319 0.10920 0.11156 Eigenvalues --- 0.11239 0.12273 0.14645 0.15214 0.15747 Eigenvalues --- 0.15866 0.16806 0.16936 0.20058 0.21136 Eigenvalues --- 0.24364 0.25166 0.25396 0.25623 0.25917 Eigenvalues --- 0.26462 0.26512 0.27723 0.28138 0.35466 Eigenvalues --- 0.38154 0.39307 0.46267 0.49279 0.52624 Eigenvalues --- 0.53117 0.54005 0.68022 0.73120 1.08407 Eigenvalues --- 7.90175 Angle between quadratic step and forces= 72.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039794 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00000 0.00000 0.00003 0.00003 2.63290 R2 2.64566 0.00000 0.00000 -0.00002 -0.00002 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66252 0.00000 0.00000 -0.00004 -0.00004 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65454 0.00001 0.00000 0.00004 0.00004 2.65458 R7 2.81647 0.00001 0.00000 0.00005 0.00005 2.81652 R8 2.65769 0.00001 0.00000 0.00000 0.00000 2.65769 R9 2.84449 0.00000 0.00000 0.00001 0.00001 2.84451 R10 2.63329 0.00000 0.00000 0.00003 0.00003 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 R14 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R15 2.69689 0.00001 0.00000 0.00001 0.00001 2.69690 R16 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 R17 2.09416 -0.00001 0.00000 -0.00007 -0.00007 2.09409 R18 3.18838 0.00000 0.00000 0.00010 0.00010 3.18848 R19 2.76659 -0.00003 0.00000 -0.00005 -0.00005 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09572 0.00000 0.00000 -0.00003 -0.00003 2.09569 A3 2.09477 0.00000 0.00000 0.00002 0.00002 2.09479 A4 2.10868 0.00000 0.00000 -0.00001 -0.00001 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05693 0.00002 0.00000 0.00014 0.00014 2.05707 A9 2.14564 -0.00002 0.00000 -0.00016 -0.00016 2.14548 A10 2.08626 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16003 0.00001 0.00000 0.00003 0.00003 2.16006 A12 2.03654 -0.00001 0.00000 -0.00003 -0.00003 2.03651 A13 2.10884 0.00000 0.00000 -0.00001 -0.00001 2.10883 A14 2.08848 0.00000 0.00000 0.00004 0.00004 2.08852 A15 2.08587 0.00000 0.00000 -0.00003 -0.00003 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09640 0.00000 0.00000 0.00002 0.00002 2.09642 A18 2.09734 0.00000 0.00000 -0.00003 -0.00003 2.09731 A19 1.95186 -0.00001 0.00000 -0.00003 -0.00003 1.95183 A20 1.92880 -0.00001 0.00000 -0.00005 -0.00005 1.92875 A21 2.00161 0.00001 0.00000 -0.00003 -0.00003 2.00157 A22 1.90896 0.00000 0.00000 0.00001 0.00001 1.90897 A23 1.78351 0.00000 0.00000 0.00006 0.00006 1.78357 A24 1.88229 0.00000 0.00000 0.00005 0.00005 1.88234 A25 1.91365 -0.00001 0.00000 -0.00017 -0.00017 1.91348 A26 1.93637 0.00000 0.00000 0.00007 0.00007 1.93645 A27 1.85344 0.00001 0.00000 0.00008 0.00008 1.85352 A28 1.91644 0.00000 0.00000 -0.00006 -0.00006 1.91639 A29 2.05623 0.00000 0.00000 -0.00020 -0.00020 2.05603 D1 -0.00020 0.00000 0.00000 -0.00003 -0.00003 -0.00024 D2 -3.13875 0.00000 0.00000 -0.00003 -0.00003 -3.13877 D3 3.13927 0.00000 0.00000 -0.00004 -0.00004 3.13924 D4 0.00073 0.00000 0.00000 -0.00003 -0.00003 0.00070 D5 0.00174 0.00000 0.00000 0.00011 0.00011 0.00185 D6 3.14071 0.00000 0.00000 0.00007 0.00007 3.14078 D7 -3.13774 0.00000 0.00000 0.00012 0.00012 -3.13762 D8 0.00124 0.00000 0.00000 0.00007 0.00007 0.00131 D9 0.00028 0.00000 0.00000 -0.00014 -0.00014 0.00014 D10 3.12223 0.00000 0.00000 -0.00028 -0.00028 3.12195 D11 3.13882 0.00000 0.00000 -0.00015 -0.00015 3.13867 D12 -0.02241 0.00000 0.00000 -0.00029 -0.00029 -0.02270 D13 -0.00188 0.00000 0.00000 0.00024 0.00024 -0.00164 D14 -3.11388 0.00000 0.00000 0.00048 0.00048 -3.11340 D15 -3.12278 0.00000 0.00000 0.00038 0.00038 -3.12240 D16 0.04840 0.00000 0.00000 0.00062 0.00062 0.04902 D17 -1.42608 -0.00001 0.00000 -0.00071 -0.00071 -1.42680 D18 0.61564 -0.00001 0.00000 -0.00067 -0.00067 0.61497 D19 1.69508 0.00000 0.00000 -0.00085 -0.00085 1.69423 D20 -2.54638 0.00000 0.00000 -0.00081 -0.00081 -2.54719 D21 0.00346 0.00000 0.00000 -0.00016 -0.00016 0.00330 D22 -3.13594 0.00000 0.00000 -0.00012 -0.00012 -3.13606 D23 3.11752 0.00000 0.00000 -0.00039 -0.00039 3.11714 D24 -0.02188 0.00000 0.00000 -0.00034 -0.00034 -0.02222 D25 -2.25455 -0.00001 0.00000 -0.00052 -0.00052 -2.25507 D26 1.89750 0.00000 0.00000 -0.00048 -0.00048 1.89702 D27 -0.23435 -0.00001 0.00000 -0.00049 -0.00049 -0.23484 D28 0.91585 -0.00001 0.00000 -0.00029 -0.00029 0.91557 D29 -1.21528 0.00000 0.00000 -0.00025 -0.00025 -1.21553 D30 2.93605 -0.00001 0.00000 -0.00025 -0.00025 2.93580 D31 -0.00339 0.00000 0.00000 -0.00001 -0.00001 -0.00340 D32 3.14082 0.00000 0.00000 0.00003 0.00003 3.14086 D33 3.13602 0.00000 0.00000 -0.00006 -0.00006 3.13596 D34 -0.00295 0.00000 0.00000 -0.00002 -0.00002 -0.00297 D35 0.84721 0.00000 0.00000 0.00036 0.00036 0.84757 D36 2.96253 -0.00001 0.00000 0.00035 0.00035 2.96287 D37 -1.30968 0.00000 0.00000 0.00040 0.00040 -1.30928 D38 0.88475 -0.00002 0.00000 -0.00040 -0.00040 0.88435 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.924274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1111 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,18) 1.4271 -DE/DX = 0.0 ! ! R16 R(12,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(12,16) 1.1082 -DE/DX = 0.0 ! ! R18 R(17,18) 1.6872 -DE/DX = 0.0 ! ! R19 R(17,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9028 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0758 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8186 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5624 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6187 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2002 -DE/DX = 0.0 ! ! A8 A(2,3,12) 117.8535 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.9362 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.534 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7606 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.685 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8275 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6609 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5115 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1146 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1686 -DE/DX = 0.0 ! ! A19 A(4,11,13) 111.8332 -DE/DX = 0.0 ! ! A20 A(4,11,14) 110.5119 -DE/DX = 0.0 ! ! A21 A(4,11,18) 114.6835 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3753 -DE/DX = 0.0 ! ! A23 A(13,11,18) 102.1875 -DE/DX = 0.0 ! ! A24 A(14,11,18) 107.8473 -DE/DX = 0.0 ! ! A25 A(3,12,15) 109.6441 -DE/DX = 0.0 ! ! A26 A(3,12,16) 110.946 -DE/DX = 0.0 ! ! A27 A(15,12,16) 106.194 -DE/DX = 0.0 ! ! A28 A(18,17,19) 109.8042 -DE/DX = 0.0 ! ! A29 A(11,18,17) 117.813 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0116 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.837 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8672 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0418 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0998 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9497 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7791 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0709 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0161 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 178.8907 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8413 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -1.2841 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1077 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4124 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -178.9221 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 2.7732 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) -81.7086 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) 35.2737 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) 97.1209 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) -145.8969 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.1984 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.6763 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 178.621 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -1.2537 -DE/DX = 0.0 ! ! D25 D(3,4,11,13) -129.1764 -DE/DX = 0.0 ! ! D26 D(3,4,11,14) 108.7187 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -13.4273 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 52.4745 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -69.6305 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 168.2235 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.1942 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.956 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.6807 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.1691 -DE/DX = 0.0 ! ! D35 D(4,11,18,17) 48.5416 -DE/DX = 0.0 ! ! D36 D(13,11,18,17) 169.7402 -DE/DX = 0.0 ! ! D37 D(14,11,18,17) -75.0393 -DE/DX = 0.0 ! ! D38 D(19,17,18,11) 50.6927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8O2S1|JB2813|11-Jun-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.8886320545,-1.0218855019,0.175646263|C,-1 .6274831276,-1.3909056125,0.6387736702|C,-0.5371890633,-0.5030504158,0 .5487595645|C,-0.733325651,0.7680711511,-0.016067659|C,-2.0098441501,1 .1300504618,-0.4823239312|C,-3.0822430952,0.2453616334,-0.3870880643|H ,-3.7222623687,-1.7183998264,0.2492296874|H,-1.4825437755,-2.378833142 8,1.0729987378|H,-2.1631371771,2.1137339704,-0.9257315428|H,-4.0656758 16,0.5368838533,-0.7506742414|C,0.3641959521,1.7827030174,-0.194164863 3|C,0.7763955467,-0.9564996153,1.0874720719|H,0.0808208435,2.774663438 1,0.2183934697|H,0.6237941223,1.8910874,-1.2699179895|H,0.7997806698,- 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 17:16:32 2017.