Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7216. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Endo Xy l - one convergance\Product Endo PM6 Xyl 1-1.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 2.81746 -1.07142 0.06491 C 1.58585 -1.39168 0.63666 C 0.53574 -0.45898 0.62389 C 0.72869 0.80048 0.02499 C 1.96909 1.10884 -0.55418 C 3.01053 0.18033 -0.53091 H 3.62799 -1.79876 0.07689 H 1.43613 -2.37057 1.08834 H 2.12114 2.07729 -1.02967 H 3.96988 0.42663 -0.98209 O -1.70053 1.33624 -0.04439 S -2.0851 -0.29008 0.00732 O -1.80759 -0.98045 -1.24736 C -0.3569 1.83645 0.00177 H -0.2859 2.49493 -0.8898 H -0.32946 2.45905 0.92188 C -0.78869 -0.80125 1.20279 H -0.9618 -0.26902 2.15673 H -0.8901 -1.87799 1.42441 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(3,17) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,14) 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(11,12) 1.672 estimate D2E/DX2 ! ! R14 R(11,14) 1.4345 estimate D2E/DX2 ! ! R15 R(12,13) 1.4587 estimate D2E/DX2 ! ! R16 R(12,17) 1.8361 estimate D2E/DX2 ! ! R17 R(14,15) 1.1106 estimate D2E/DX2 ! ! R18 R(14,16) 1.1113 estimate D2E/DX2 ! ! R19 R(17,18) 1.106 estimate D2E/DX2 ! ! R20 R(17,19) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1005 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9464 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9521 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2557 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8656 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8774 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6987 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.6684 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.6114 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5572 estimate D2E/DX2 ! ! A11 A(3,4,14) 121.6661 estimate D2E/DX2 ! ! A12 A(5,4,14) 118.7728 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4381 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9211 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.6402 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9475 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0233 estimate D2E/DX2 ! ! A19 A(12,11,14) 123.6169 estimate D2E/DX2 ! ! A20 A(11,12,13) 112.9535 estimate D2E/DX2 ! ! A21 A(11,12,17) 97.3851 estimate D2E/DX2 ! ! A22 A(13,12,17) 107.0939 estimate D2E/DX2 ! ! A23 A(4,14,11) 115.9344 estimate D2E/DX2 ! ! A24 A(4,14,15) 112.0516 estimate D2E/DX2 ! ! A25 A(4,14,16) 110.8589 estimate D2E/DX2 ! ! A26 A(11,14,15) 103.9328 estimate D2E/DX2 ! ! A27 A(11,14,16) 104.1901 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.3235 estimate D2E/DX2 ! ! A29 A(3,17,12) 108.1596 estimate D2E/DX2 ! ! A30 A(3,17,18) 111.3966 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.6366 estimate D2E/DX2 ! ! A32 A(12,17,18) 108.4872 estimate D2E/DX2 ! ! A33 A(12,17,19) 109.7175 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.3689 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3191 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.2659 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9488 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.3637 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.619 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.5682 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0106 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3128 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 178.6207 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.2721 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.9642 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.071 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -179.2099 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -178.255 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 2.4642 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -133.2233 estimate D2E/DX2 ! ! D18 D(2,3,17,18) 107.6372 estimate D2E/DX2 ! ! D19 D(2,3,17,19) -11.7915 estimate D2E/DX2 ! ! D20 D(4,3,17,12) 45.086 estimate D2E/DX2 ! ! D21 D(4,3,17,18) -74.0535 estimate D2E/DX2 ! ! D22 D(4,3,17,19) 166.5178 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4518 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 179.2767 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 178.8499 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -1.4216 estimate D2E/DX2 ! ! D27 D(3,4,14,11) -30.9811 estimate D2E/DX2 ! ! D28 D(3,4,14,15) -150.0509 estimate D2E/DX2 ! ! D29 D(3,4,14,16) 87.5096 estimate D2E/DX2 ! ! D30 D(5,4,14,11) 149.7325 estimate D2E/DX2 ! ! D31 D(5,4,14,15) 30.6628 estimate D2E/DX2 ! ! D32 D(5,4,14,16) -91.7767 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.9939 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.2807 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.2769 estimate D2E/DX2 ! ! D37 D(14,11,12,13) -74.7734 estimate D2E/DX2 ! ! D38 D(14,11,12,17) 37.3608 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 3.2689 estimate D2E/DX2 ! ! D40 D(12,11,14,15) 126.6898 estimate D2E/DX2 ! ! D41 D(12,11,14,16) -118.8292 estimate D2E/DX2 ! ! D42 D(11,12,17,3) -59.2826 estimate D2E/DX2 ! ! D43 D(11,12,17,18) 61.6816 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 177.4982 estimate D2E/DX2 ! ! D45 D(13,12,17,3) 57.5433 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 178.5075 estimate D2E/DX2 ! ! D47 D(13,12,17,19) -65.6759 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817463 -1.071419 0.064910 2 6 0 1.585852 -1.391679 0.636656 3 6 0 0.535738 -0.458983 0.623891 4 6 0 0.728686 0.800480 0.024989 5 6 0 1.969086 1.108837 -0.554179 6 6 0 3.010532 0.180329 -0.530910 7 1 0 3.627993 -1.798761 0.076888 8 1 0 1.436133 -2.370565 1.088343 9 1 0 2.121143 2.077290 -1.029670 10 1 0 3.969884 0.426625 -0.982085 11 8 0 -1.700531 1.336241 -0.044394 12 16 0 -2.085103 -0.290080 0.007324 13 8 0 -1.807586 -0.980450 -1.247361 14 6 0 -0.356901 1.836449 0.001772 15 1 0 -0.285902 2.494930 -0.889800 16 1 0 -0.329458 2.459054 0.921879 17 6 0 -0.788687 -0.801253 1.202790 18 1 0 -0.961799 -0.269022 2.156733 19 1 0 -0.890101 -1.877986 1.424410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395108 0.000000 3 C 2.427716 1.404573 0.000000 4 C 2.805101 2.431960 1.407892 0.000000 5 C 2.420027 2.795986 2.429073 1.403250 0.000000 6 C 1.399696 2.421597 2.804798 2.429081 1.395449 7 H 1.089095 2.156246 3.414126 3.894192 3.406515 8 H 2.154824 1.088418 2.163463 3.418586 3.884348 9 H 3.405486 3.885476 3.417668 2.163674 1.089548 10 H 2.160650 3.407369 3.893176 3.414576 2.156782 11 O 5.120649 4.325007 2.944543 2.488564 3.711830 12 S 4.964772 3.884004 2.697682 3.017788 4.325356 13 O 4.808473 3.903082 3.043794 3.350114 4.371370 14 C 4.305377 3.820756 2.540245 1.500756 2.499743 15 H 4.822986 4.575944 3.419350 2.176554 2.668120 16 H 4.806428 4.310210 3.058153 2.162163 3.047152 17 C 3.791052 2.511483 1.485387 2.501037 3.786911 18 H 4.393448 3.171990 2.151350 2.923338 4.223461 19 H 4.030486 2.643368 2.165044 3.428269 4.583762 6 7 8 9 10 6 C 0.000000 7 H 2.160434 0.000000 8 H 3.407018 2.480776 0.000000 9 H 2.153656 4.303352 4.973795 0.000000 10 H 1.088383 2.488103 4.304746 2.478871 0.000000 11 O 4.875135 6.183536 4.986197 4.015609 5.818958 12 S 5.145530 5.909351 4.230381 4.936831 6.177011 13 O 5.007491 5.654095 4.231979 4.983179 5.952259 14 C 3.790262 5.394421 4.700487 2.694917 4.655819 15 H 4.043842 5.889723 5.527341 2.447009 4.732665 16 H 4.296361 5.874046 5.144924 3.155904 5.122518 17 C 4.289905 4.665805 2.725007 4.662295 5.378230 18 H 4.817131 5.266123 3.362740 5.016261 5.887071 19 H 4.824404 4.715428 2.401445 5.543853 5.892530 11 12 13 14 15 11 O 0.000000 12 S 1.671972 0.000000 13 O 2.612594 1.458719 0.000000 14 C 1.434462 2.740226 3.405839 0.000000 15 H 2.014559 3.434856 3.810727 1.110648 0.000000 16 H 2.018473 3.387689 4.326737 1.111300 1.812558 17 C 2.637387 1.836064 2.659606 2.930248 3.936566 18 H 2.822686 2.425328 3.579014 3.072908 4.168649 19 H 3.625664 2.440821 2.964070 4.013132 4.984277 16 17 18 19 16 H 0.000000 17 C 3.304452 0.000000 18 H 3.060575 1.106004 0.000000 19 H 4.401906 1.103972 1.769238 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 -2.823295 -0.914224 0.155688 2 6 0 -1.608887 -1.421583 -0.307051 3 6 0 -0.509605 -0.567187 -0.492550 4 6 0 -0.635862 0.804810 -0.202992 5 6 0 -1.859720 1.302776 0.269568 6 6 0 -2.950081 0.449572 0.444022 7 1 0 -3.672173 -1.581409 0.298511 8 1 0 -1.511052 -2.484736 -0.518685 9 1 0 -1.960544 2.361409 0.506728 10 1 0 -3.896226 0.843040 0.810859 11 8 0 1.818654 1.214710 -0.219810 12 16 0 2.114298 -0.397404 0.110605 13 8 0 1.795073 -0.764064 1.485929 14 6 0 0.504425 1.760108 -0.401535 15 1 0 0.466158 2.609395 0.313157 16 1 0 0.514246 2.154062 -1.440617 17 6 0 0.796305 -1.102422 -0.955687 18 1 0 1.001585 -0.814542 -2.003652 19 1 0 0.839749 -2.205015 -0.921711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9719648 0.7882069 0.6594102 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 344.5179653036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772080757643E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-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 -- -1.16061 -1.10339 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70462 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60555 -0.57990 -0.56723 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52635 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35158 -0.32349 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20228 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111346 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164459 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846202 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850089 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.585864 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.777259 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.675140 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010961 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853545 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.860783 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609070 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807126 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810778 Mulliken charges: 1 1 C -0.111137 2 C -0.194252 3 C 0.100498 4 C -0.111346 5 C -0.125171 6 C -0.164459 7 H 0.145569 8 H 0.153798 9 H 0.147115 10 H 0.149911 11 O -0.585864 12 S 1.222741 13 O -0.675140 14 C -0.010961 15 H 0.146455 16 H 0.139217 17 C -0.609070 18 H 0.192874 19 H 0.189222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034432 2 C -0.040454 3 C 0.100498 4 C -0.111346 5 C 0.021944 6 C -0.014548 11 O -0.585864 12 S 1.222741 13 O -0.675140 14 C 0.274712 17 C -0.226974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6180 Y= 0.1609 Z= -3.7753 Tot= 3.8290 N-N= 3.445179653036D+02 E-N=-6.173579156551D+02 KE=-3.445382713173D+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 0.000059849 0.000034523 0.000099084 2 6 0.000042210 0.000026615 0.000033661 3 6 0.000020657 -0.000043434 -0.000045713 4 6 -0.000027103 -0.000000760 -0.000070523 5 6 0.000028505 -0.000038651 -0.000018289 6 6 0.000034028 0.000034750 0.000064203 7 1 -0.000002608 0.000013947 0.000014423 8 1 0.000003287 0.000005351 0.000004509 9 1 0.000001888 -0.000005726 -0.000002812 10 1 -0.000000994 0.000004925 0.000011063 11 8 0.000216283 0.000117945 0.000249938 12 16 -0.000074124 -0.000020242 0.000051907 13 8 -0.000109281 0.000199055 -0.000022401 14 6 -0.000134221 0.000024181 -0.000185040 15 1 -0.000058468 -0.000153664 0.000126861 16 1 -0.000020891 -0.000098899 -0.000211004 17 6 0.000014090 -0.000084436 -0.000066253 18 1 0.000004818 -0.000022155 -0.000015477 19 1 0.000002076 0.000006674 -0.000018136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249938 RMS 0.000082238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263785 RMS 0.000093862 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06618 0.07164 Eigenvalues --- 0.08011 0.09314 0.10237 0.12344 0.12452 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21044 0.21785 0.22000 0.22649 0.23133 Eigenvalues --- 0.24051 0.24654 0.31305 0.32463 0.32532 Eigenvalues --- 0.33027 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39567 0.40417 Eigenvalues --- 0.41479 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92149 RFO step: Lambda=-2.14483061D-05 EMin= 1.07700403D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690815 RMS(Int)= 0.00002388 Iteration 2 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63636 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66053 -0.00002 0.00000 0.00022 0.00022 2.66075 R7 2.80697 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65176 0.00003 0.00000 0.00012 0.00012 2.65188 R9 2.83602 0.00001 0.00000 0.00006 0.00006 2.83608 R10 2.63702 0.00000 0.00000 -0.00006 -0.00006 2.63696 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R14 2.71074 -0.00023 0.00000 -0.00075 -0.00075 2.70999 R15 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 R16 3.46966 0.00010 0.00000 0.00051 0.00051 3.47017 R17 2.09882 -0.00020 0.00000 -0.00060 -0.00060 2.09822 R18 2.10005 -0.00023 0.00000 -0.00071 -0.00071 2.09934 R19 2.09004 -0.00002 0.00000 -0.00007 -0.00007 2.08997 R20 2.08620 -0.00001 0.00000 -0.00003 -0.00003 2.08617 A1 2.09615 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09886 0.00001 0.00000 0.00031 0.00031 2.09916 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09226 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08914 -0.00001 0.00000 -0.00025 -0.00025 2.08889 A8 2.10606 0.00008 0.00000 -0.00063 -0.00063 2.10543 A9 2.08761 -0.00007 0.00000 0.00101 0.00100 2.08861 A10 2.08667 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12347 -0.00007 0.00000 0.00072 0.00071 2.12418 A12 2.07298 0.00007 0.00000 -0.00061 -0.00061 2.07237 A13 2.10204 0.00001 0.00000 0.00028 0.00028 2.10232 A14 2.09302 0.00000 0.00000 -0.00011 -0.00011 2.09291 A15 2.08812 -0.00001 0.00000 -0.00016 -0.00016 2.08796 A16 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09337 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A19 2.15752 0.00002 0.00000 0.00046 0.00045 2.15797 A20 1.97141 -0.00016 0.00000 -0.00119 -0.00119 1.97022 A21 1.69969 -0.00009 0.00000 0.00057 0.00056 1.70025 A22 1.86914 0.00026 0.00000 0.00176 0.00176 1.87090 A23 2.02344 0.00023 0.00000 0.00176 0.00176 2.02519 A24 1.95567 0.00004 0.00000 0.00049 0.00049 1.95616 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 1.81397 -0.00003 0.00000 0.00007 0.00007 1.81404 A27 1.81846 -0.00017 0.00000 -0.00132 -0.00132 1.81714 A28 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A29 1.88774 0.00022 0.00000 0.00292 0.00291 1.89065 A30 1.94424 -0.00007 0.00000 -0.00113 -0.00113 1.94311 A31 1.96588 -0.00005 0.00000 -0.00012 -0.00012 1.96576 A32 1.89346 -0.00018 0.00000 -0.00164 -0.00164 1.89182 A33 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A34 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 D1 -0.00557 -0.00007 0.00000 -0.00247 -0.00247 -0.00804 D2 3.12878 0.00000 0.00000 0.00069 0.00069 3.12947 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00635 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00084 0.00084 -0.00023 D6 -3.13494 0.00002 0.00000 0.00033 0.00033 -3.13461 D7 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11752 0.00008 0.00000 0.00622 0.00622 3.12374 D11 -3.12889 -0.00002 0.00000 -0.00180 -0.00180 -3.13069 D12 -0.01683 0.00002 0.00000 0.00306 0.00306 -0.01377 D13 0.00124 0.00003 0.00000 0.00136 0.00136 0.00260 D14 -3.12780 0.00008 0.00000 0.00627 0.00627 -3.12153 D15 -3.11114 -0.00001 0.00000 -0.00342 -0.00342 -3.11456 D16 0.04301 0.00004 0.00000 0.00149 0.00149 0.04450 D17 -2.32519 -0.00024 0.00000 -0.01171 -0.01171 -2.33689 D18 1.87862 -0.00011 0.00000 -0.01086 -0.01086 1.86776 D19 -0.20580 -0.00006 0.00000 -0.00932 -0.00932 -0.21513 D20 0.78690 -0.00020 0.00000 -0.00687 -0.00688 0.78002 D21 -1.29248 -0.00007 0.00000 -0.00603 -0.00603 -1.29850 D22 2.90628 -0.00002 0.00000 -0.00449 -0.00449 2.90179 D23 -0.00788 -0.00008 0.00000 -0.00300 -0.00300 -0.01088 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12962 D25 3.12152 -0.00013 0.00000 -0.00775 -0.00775 3.11377 D26 -0.02481 -0.00005 0.00000 -0.00410 -0.00410 -0.02891 D27 -0.54072 0.00017 0.00000 0.00679 0.00680 -0.53393 D28 -2.61888 0.00001 0.00000 0.00503 0.00503 -2.61385 D29 1.52733 0.00003 0.00000 0.00560 0.00560 1.53293 D30 2.61333 0.00022 0.00000 0.01166 0.01166 2.62499 D31 0.53517 0.00006 0.00000 0.00990 0.00990 0.54507 D32 -1.60181 0.00009 0.00000 0.01047 0.01047 -1.59134 D33 0.00783 0.00005 0.00000 0.00191 0.00191 0.00973 D34 -3.14149 0.00006 0.00000 0.00241 0.00242 -3.13907 D35 -3.12904 -0.00002 0.00000 -0.00174 -0.00173 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00123 -0.00123 0.00361 D37 -1.30504 -0.00019 0.00000 0.00090 0.00090 -1.30414 D38 0.65207 0.00001 0.00000 0.00281 0.00281 0.65487 D39 0.05705 -0.00021 0.00000 -0.00860 -0.00861 0.04845 D40 2.21115 -0.00004 0.00000 -0.00685 -0.00685 2.20431 D41 -2.07396 -0.00010 0.00000 -0.00755 -0.00755 -2.08151 D42 -1.03468 0.00014 0.00000 0.00480 0.00480 -1.02988 D43 1.07655 0.00007 0.00000 0.00419 0.00419 1.08074 D44 3.09793 0.00003 0.00000 0.00284 0.00284 3.10077 D45 1.00432 0.00001 0.00000 0.00427 0.00427 1.00859 D46 3.11554 -0.00006 0.00000 0.00366 0.00366 3.11920 D47 -1.14626 -0.00011 0.00000 0.00231 0.00231 -1.14395 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036124 0.001800 NO RMS Displacement 0.006907 0.001200 NO Predicted change in Energy=-1.075710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820636 -1.069510 0.069184 2 6 0 1.587210 -1.392153 0.635633 3 6 0 0.535190 -0.461575 0.618934 4 6 0 0.727824 0.797928 0.019749 5 6 0 1.969174 1.107350 -0.556966 6 6 0 3.012923 0.181641 -0.528003 7 1 0 3.633036 -1.794640 0.086057 8 1 0 1.438422 -2.370412 1.088969 9 1 0 2.121252 2.075967 -1.032102 10 1 0 3.973566 0.429827 -0.975365 11 8 0 -1.701501 1.339680 -0.035908 12 16 0 -2.091248 -0.285262 0.014441 13 8 0 -1.826702 -0.971362 -1.245314 14 6 0 -0.356320 1.835496 -0.001304 15 1 0 -0.289713 2.490651 -0.895264 16 1 0 -0.321691 2.461089 0.916077 17 6 0 -0.788405 -0.804928 1.199627 18 1 0 -0.956875 -0.277261 2.156884 19 1 0 -0.890335 -1.882489 1.416859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395099 0.000000 3 C 2.427977 1.404635 0.000000 4 C 2.805286 2.431935 1.408006 0.000000 5 C 2.419870 2.795658 2.429111 1.403314 0.000000 6 C 1.399638 2.421474 2.805059 2.429304 1.395417 7 H 1.089079 2.156255 3.414333 3.894363 3.406385 8 H 2.154721 1.088413 2.163428 3.418561 3.884022 9 H 3.405290 3.885151 3.417695 2.163658 1.089542 10 H 2.160635 3.407289 3.893432 3.414760 2.156775 11 O 5.124936 4.327759 2.945526 2.489621 3.714746 12 S 4.974399 3.891290 2.700865 3.020016 4.330462 13 O 4.830661 3.920436 3.051858 3.355053 4.382185 14 C 4.305471 3.821088 2.540871 1.500787 2.499376 15 H 4.824850 4.576314 3.418903 2.176681 2.670307 16 H 4.801726 4.309295 3.060148 2.161247 3.041468 17 C 3.791185 2.511268 1.485597 2.502041 3.787700 18 H 4.388136 3.166947 2.150702 2.926019 4.224203 19 H 4.030939 2.643667 2.165133 3.428556 4.583876 6 7 8 9 10 6 C 0.000000 7 H 2.160393 0.000000 8 H 3.406851 2.480661 0.000000 9 H 2.153524 4.303182 4.973479 0.000000 10 H 1.088376 2.488138 4.304622 2.478722 0.000000 11 O 4.879448 6.188386 4.988913 4.018453 5.823813 12 S 5.154106 5.920370 4.238046 4.941236 6.186520 13 O 5.026522 5.679707 4.250560 4.991795 5.973216 14 C 3.790046 5.394487 4.701007 2.694204 4.655385 15 H 4.046457 5.891915 5.527528 2.450192 4.735921 16 H 4.289627 5.868562 5.145026 3.148283 5.113981 17 C 4.290469 4.665695 2.724288 4.663290 5.378808 18 H 4.814406 5.259092 3.355469 5.018185 5.883893 19 H 4.824785 4.715892 2.401810 5.544046 5.892968 11 12 13 14 15 11 O 0.000000 12 S 1.671788 0.000000 13 O 2.611370 1.458664 0.000000 14 C 1.434066 2.740044 3.404121 0.000000 15 H 2.014044 3.432024 3.803999 1.110328 0.000000 16 H 2.016857 3.389207 4.326475 1.110924 1.811864 17 C 2.638111 1.836333 2.661484 2.932707 3.936763 18 H 2.824412 2.424238 3.579572 3.079315 4.173972 19 H 3.626416 2.441332 2.965485 4.014944 4.983073 16 17 18 19 16 H 0.000000 17 C 3.311357 0.000000 18 H 3.072722 1.105964 0.000000 19 H 4.409173 1.103956 1.768848 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 -2.828942 -0.912993 0.154434 2 6 0 -1.612924 -1.422978 -0.301108 3 6 0 -0.511632 -0.570556 -0.484228 4 6 0 -0.637286 0.802281 -0.197857 5 6 0 -1.861977 1.302238 0.270615 6 6 0 -2.954698 0.451250 0.440811 7 1 0 -3.679732 -1.578509 0.293492 8 1 0 -1.516204 -2.486410 -0.511827 9 1 0 -1.962591 2.361565 0.504722 10 1 0 -3.901975 0.846880 0.802344 11 8 0 1.817819 1.214151 -0.230062 12 16 0 2.118258 -0.395814 0.105533 13 8 0 1.811897 -0.754299 1.485870 14 6 0 0.501919 1.757926 -0.401118 15 1 0 0.467943 2.606108 0.314607 16 1 0 0.504974 2.153186 -1.439343 17 6 0 0.793338 -1.108693 -0.947325 18 1 0 0.993976 -0.828451 -1.998213 19 1 0 0.836962 -2.211016 -0.906112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766108 0.7857028 0.6574345 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 344.4180521636 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001483 -0.000732 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772243644038E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000002524 -0.000041509 -0.000033120 2 6 0.000027525 0.000083322 0.000170107 3 6 -0.000059727 0.000052854 -0.000008973 4 6 -0.000051050 -0.000150836 0.000101859 5 6 0.000023456 0.000087676 0.000164842 6 6 0.000006272 0.000004500 -0.000017686 7 1 0.000001900 0.000008248 0.000021244 8 1 -0.000020011 -0.000027973 -0.000050433 9 1 -0.000028117 -0.000022243 -0.000076876 10 1 -0.000002624 0.000002607 -0.000004074 11 8 0.000088793 0.000007624 0.000296758 12 16 0.000024867 -0.000134237 0.000082887 13 8 0.000010152 0.000130920 0.000043221 14 6 -0.000099436 -0.000059857 -0.000288661 15 1 0.000031694 -0.000086802 -0.000048377 16 1 0.000040279 0.000079789 0.000000534 17 6 0.000012124 0.000057316 -0.000311426 18 1 0.000006929 0.000012758 0.000062005 19 1 -0.000010502 -0.000004156 -0.000103830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311426 RMS 0.000093712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178726 RMS 0.000057227 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.63D-05 DEPred=-1.08D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1282D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02084 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12477 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21102 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32505 0.32656 Eigenvalues --- 0.33034 0.33246 0.34521 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37593 0.39521 0.40649 Eigenvalues --- 0.41478 0.44349 0.45289 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.45272097D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08182 -1.08182 Iteration 1 RMS(Cart)= 0.01384789 RMS(Int)= 0.00010905 Iteration 2 RMS(Cart)= 0.00012953 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65446 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R6 2.66075 -0.00015 0.00023 -0.00030 -0.00009 2.66066 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R8 2.65188 -0.00002 0.00013 -0.00004 0.00008 2.65196 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83602 R10 2.63696 0.00001 -0.00007 -0.00002 -0.00008 2.63688 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R14 2.70999 -0.00007 -0.00081 -0.00048 -0.00129 2.70870 R15 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 R16 3.47017 -0.00018 0.00055 -0.00172 -0.00116 3.46901 R17 2.09822 -0.00001 -0.00065 0.00002 -0.00064 2.09758 R18 2.09934 0.00005 -0.00077 0.00040 -0.00037 2.09897 R19 2.08997 0.00006 -0.00008 0.00038 0.00030 2.09027 R20 2.08617 -0.00002 -0.00003 -0.00009 -0.00013 2.08605 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09361 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09916 -0.00001 0.00033 0.00034 0.00066 2.09982 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 A7 2.08889 0.00003 -0.00027 -0.00015 -0.00042 2.08847 A8 2.10543 -0.00001 -0.00068 -0.00153 -0.00217 2.10326 A9 2.08861 -0.00002 0.00108 0.00168 0.00268 2.09129 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00026 2.08625 A11 2.12418 0.00003 0.00077 0.00185 0.00253 2.12671 A12 2.07237 -0.00005 -0.00066 -0.00176 -0.00236 2.07001 A13 2.10232 -0.00001 0.00031 0.00028 0.00057 2.10289 A14 2.09291 0.00000 -0.00012 -0.00019 -0.00031 2.09260 A15 2.08796 0.00001 -0.00017 -0.00009 -0.00026 2.08770 A16 2.09337 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 2.15797 -0.00002 0.00048 0.00031 0.00069 2.15866 A20 1.97022 -0.00011 -0.00129 -0.00199 -0.00327 1.96695 A21 1.70025 -0.00002 0.00061 0.00036 0.00090 1.70115 A22 1.87090 0.00005 0.00190 0.00050 0.00241 1.87331 A23 2.02519 0.00004 0.00190 0.00149 0.00329 2.02848 A24 1.95616 -0.00003 0.00053 -0.00083 -0.00028 1.95588 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 1.81404 0.00006 0.00007 0.00063 0.00074 1.81478 A27 1.81714 -0.00004 -0.00143 -0.00016 -0.00156 1.81559 A28 1.90786 0.00002 -0.00021 -0.00001 -0.00024 1.90762 A29 1.89065 0.00015 0.00315 0.00352 0.00662 1.89727 A30 1.94311 -0.00004 -0.00122 -0.00053 -0.00174 1.94137 A31 1.96576 -0.00005 -0.00013 -0.00122 -0.00134 1.96442 A32 1.89182 -0.00007 -0.00178 -0.00066 -0.00243 1.88939 A33 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A34 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85561 D1 -0.00804 0.00000 -0.00267 0.00101 -0.00167 -0.00971 D2 3.12947 -0.00004 0.00074 -0.00321 -0.00247 3.12700 D3 3.14040 0.00001 -0.00226 0.00104 -0.00122 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00317 -0.00201 -0.00728 D5 -0.00023 0.00001 0.00091 0.00055 0.00146 0.00122 D6 -3.13461 0.00002 0.00036 0.00107 0.00143 -3.13318 D7 3.13451 0.00000 0.00049 0.00051 0.00100 3.13551 D8 0.00013 0.00001 -0.00006 0.00104 0.00098 0.00111 D9 0.00682 -0.00001 0.00147 -0.00205 -0.00057 0.00625 D10 3.12374 -0.00004 0.00672 -0.00196 0.00475 3.12849 D11 -3.13069 0.00003 -0.00195 0.00216 0.00022 -3.13047 D12 -0.01377 0.00000 0.00331 0.00225 0.00555 -0.00823 D13 0.00260 0.00002 0.00147 0.00154 0.00301 0.00561 D14 -3.12153 0.00001 0.00678 0.00116 0.00794 -3.11360 D15 -3.11456 0.00004 -0.00370 0.00150 -0.00221 -3.11676 D16 0.04450 0.00003 0.00161 0.00112 0.00272 0.04722 D17 -2.33689 -0.00008 -0.01267 -0.00908 -0.02177 -2.35866 D18 1.86776 -0.00005 -0.01175 -0.01018 -0.02193 1.84584 D19 -0.21513 -0.00005 -0.01009 -0.00925 -0.01935 -0.23447 D20 0.78002 -0.00010 -0.00744 -0.00902 -0.01648 0.76355 D21 -1.29850 -0.00008 -0.00652 -0.01012 -0.01664 -1.31514 D22 2.90179 -0.00007 -0.00486 -0.00919 -0.01406 2.88774 D23 -0.01088 -0.00001 -0.00324 0.00000 -0.00325 -0.01413 D24 3.12962 -0.00005 0.00071 -0.00450 -0.00380 3.12583 D25 3.11377 0.00000 -0.00838 0.00041 -0.00797 3.10580 D26 -0.02891 -0.00004 -0.00444 -0.00409 -0.00852 -0.03743 D27 -0.53393 0.00014 0.00735 0.01342 0.02079 -0.51314 D28 -2.61385 0.00005 0.00544 0.01213 0.01759 -2.59626 D29 1.53293 0.00008 0.00606 0.01347 0.01952 1.55245 D30 2.62499 0.00013 0.01262 0.01302 0.02565 2.65064 D31 0.54507 0.00003 0.01071 0.01174 0.02246 0.56752 D32 -1.59134 0.00007 0.01132 0.01307 0.02438 -1.56696 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00188 0.00343 0.00156 -3.12921 D36 0.00361 0.00003 -0.00133 0.00291 0.00159 0.00519 D37 -1.30414 -0.00001 0.00098 0.00860 0.00958 -1.29455 D38 0.65487 0.00000 0.00303 0.00873 0.01173 0.66661 D39 0.04845 -0.00015 -0.00931 -0.01794 -0.02726 0.02119 D40 2.20431 -0.00012 -0.00741 -0.01760 -0.02501 2.17930 D41 -2.08151 -0.00008 -0.00816 -0.01743 -0.02559 -2.10709 D42 -1.02988 0.00007 0.00519 0.00488 0.01010 -1.01978 D43 1.08074 0.00007 0.00453 0.00593 0.01046 1.09120 D44 3.10077 0.00006 0.00308 0.00503 0.00812 3.10889 D45 1.00859 -0.00004 0.00462 0.00301 0.00764 1.01622 D46 3.11920 -0.00005 0.00396 0.00405 0.00800 3.12720 D47 -1.14395 -0.00006 0.00250 0.00316 0.00565 -1.13830 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058146 0.001800 NO RMS Displacement 0.013843 0.001200 NO Predicted change in Energy=-1.623520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825691 -1.065911 0.077442 2 6 0 1.590061 -1.391567 0.637255 3 6 0 0.534633 -0.464946 0.613415 4 6 0 0.726626 0.794514 0.014037 5 6 0 1.969427 1.105855 -0.558611 6 6 0 3.016449 0.184174 -0.522288 7 1 0 3.640667 -1.787912 0.101134 8 1 0 1.441863 -2.369948 1.090563 9 1 0 2.119914 2.073137 -1.037024 10 1 0 3.978261 0.434689 -0.965807 11 8 0 -1.702912 1.346264 -0.015112 12 16 0 -2.101277 -0.276354 0.028655 13 8 0 -1.857471 -0.950184 -1.241669 14 6 0 -0.355231 1.834411 -0.007788 15 1 0 -0.297848 2.476885 -0.911124 16 1 0 -0.304899 2.472266 0.900134 17 6 0 -0.787853 -0.813180 1.193387 18 1 0 -0.949746 -0.298738 2.159124 19 1 0 -0.889912 -1.893418 1.396461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395071 0.000000 3 C 2.428451 1.404679 0.000000 4 C 2.805579 2.431639 1.407961 0.000000 5 C 2.419571 2.794840 2.428929 1.403358 0.000000 6 C 1.399564 2.421174 2.805457 2.429701 1.395374 7 H 1.089051 2.156269 3.414691 3.894630 3.406200 8 H 2.154508 1.088430 2.163277 3.418229 3.883208 9 H 3.404964 3.884344 3.417445 2.163529 1.089568 10 H 2.160691 3.407127 3.893823 3.415070 2.156777 11 O 5.131803 4.331856 2.946546 2.491572 3.720115 12 S 4.990069 3.903853 2.706572 3.023905 4.338895 13 O 4.866771 3.951033 3.065772 3.361298 4.397615 14 C 4.305508 3.821934 2.542596 1.500759 2.497646 15 H 4.825470 4.574560 3.416374 2.176199 2.672924 16 H 4.795426 4.311518 3.068262 2.159644 3.027800 17 C 3.790370 2.509640 1.485464 2.503835 3.788771 18 H 4.379026 3.156102 2.149470 2.933738 4.228538 19 H 4.028682 2.641688 2.164029 3.427720 4.581896 6 7 8 9 10 6 C 0.000000 7 H 2.160423 0.000000 8 H 3.406486 2.480418 0.000000 9 H 2.153348 4.302998 4.972663 0.000000 10 H 1.088370 2.488431 4.304411 2.478515 0.000000 11 O 4.886721 6.195999 4.992229 4.023263 5.831853 12 S 5.167856 5.938011 4.250250 4.947143 6.201234 13 O 5.055628 5.721401 4.282597 5.000194 6.004144 14 C 3.788960 5.394468 4.702399 2.691219 4.653620 15 H 4.048737 5.892797 5.524955 2.454472 4.739057 16 H 4.276681 5.861314 5.151162 3.129154 5.096952 17 C 4.290800 4.664215 2.721348 4.664833 5.379139 18 H 4.811847 5.246412 3.339390 5.026327 5.881186 19 H 4.822618 4.713294 2.399547 5.542063 5.890628 11 12 13 14 15 11 O 0.000000 12 S 1.671376 0.000000 13 O 2.608065 1.458496 0.000000 14 C 1.433382 2.739586 3.396050 0.000000 15 H 2.013789 3.422844 3.779747 1.109991 0.000000 16 H 2.014943 3.397257 4.325617 1.110727 1.811278 17 C 2.638370 1.835719 2.663146 2.939340 3.936190 18 H 2.828532 2.421863 3.579628 3.098271 4.189925 19 H 3.626162 2.439918 2.964051 4.019268 4.977453 16 17 18 19 16 H 0.000000 17 C 3.333676 0.000000 18 H 3.111165 1.106123 0.000000 19 H 4.432582 1.103889 1.768683 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 -2.838333 -0.910149 0.152974 2 6 0 -1.620481 -1.424797 -0.292216 3 6 0 -0.515283 -0.576468 -0.471098 4 6 0 -0.639375 0.797846 -0.191426 5 6 0 -1.865235 1.302049 0.269509 6 6 0 -2.961715 0.455092 0.435237 7 1 0 -3.692079 -1.572757 0.287513 8 1 0 -1.525077 -2.489420 -0.497538 9 1 0 -1.963642 2.362007 0.501811 10 1 0 -3.909886 0.854656 0.790017 11 8 0 1.816938 1.211024 -0.252575 12 16 0 2.124668 -0.394117 0.097176 13 8 0 1.838695 -0.732166 1.486835 14 6 0 0.498514 1.754148 -0.398720 15 1 0 0.473309 2.595358 0.325028 16 1 0 0.487355 2.159203 -1.432896 17 6 0 0.788117 -1.122419 -0.929016 18 1 0 0.982224 -0.862070 -1.986394 19 1 0 0.830787 -2.223788 -0.867901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9851417 0.7817175 0.6543115 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 344.2785570113 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003198 -0.001194 -0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772476245257E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.000035039 -0.000079075 -0.000082016 2 6 0.000043986 -0.000062760 0.000016845 3 6 -0.000015083 0.000244501 -0.000054955 4 6 -0.000109355 -0.000338716 0.000338669 5 6 0.000060580 0.000117849 0.000029490 6 6 -0.000019132 -0.000000190 -0.000065584 7 1 0.000006306 0.000005951 0.000021851 8 1 0.000009662 -0.000020355 0.000010148 9 1 0.000008481 0.000018455 -0.000010622 10 1 0.000000921 0.000004965 0.000004310 11 8 -0.000059580 0.000058245 0.000518511 12 16 0.000103054 -0.000116821 0.000013457 13 8 0.000153099 -0.000113345 -0.000054620 14 6 -0.000064591 -0.000062043 -0.000392088 15 1 0.000128183 0.000020258 -0.000265067 16 1 -0.000011187 0.000234095 0.000174065 17 6 -0.000190005 0.000197995 -0.000252555 18 1 0.000031271 0.000032263 0.000137150 19 1 -0.000041570 -0.000141272 -0.000086987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518511 RMS 0.000145841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307749 RMS 0.000085265 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.33D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6978D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10322 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.21217 0.21716 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25806 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33422 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35600 0.38685 0.39688 0.40802 Eigenvalues --- 0.41478 0.44521 0.45348 0.45805 0.46263 Eigenvalues --- 0.92350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47231508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78667 -0.76193 -0.02473 Iteration 1 RMS(Cart)= 0.01692691 RMS(Int)= 0.00019058 Iteration 2 RMS(Cart)= 0.00022042 RMS(Int)= 0.00006084 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63623 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65446 0.00009 0.00007 0.00049 0.00055 2.65501 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66066 -0.00018 -0.00006 -0.00009 -0.00019 2.66047 R7 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65196 0.00008 0.00007 0.00044 0.00050 2.65246 R9 2.83602 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63688 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R14 2.70870 0.00007 -0.00103 -0.00040 -0.00145 2.70725 R15 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75607 R16 3.46901 -0.00031 -0.00090 -0.00149 -0.00235 3.46665 R17 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R18 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R19 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R20 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08655 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09361 0.00000 0.00008 0.00005 0.00013 2.09374 A3 2.09380 0.00001 0.00016 0.00008 0.00023 2.09403 A4 2.09982 -0.00002 0.00053 0.00027 0.00076 2.10059 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09178 0.00002 -0.00027 0.00000 -0.00025 2.09153 A7 2.08847 0.00003 -0.00034 -0.00016 -0.00048 2.08798 A8 2.10326 -0.00005 -0.00172 -0.00112 -0.00272 2.10055 A9 2.09129 0.00002 0.00214 0.00128 0.00326 2.09455 A10 2.08625 0.00002 -0.00021 -0.00021 -0.00038 2.08587 A11 2.12671 0.00016 0.00201 0.00213 0.00394 2.13065 A12 2.07001 -0.00017 -0.00187 -0.00190 -0.00362 2.06640 A13 2.10289 -0.00002 0.00045 0.00027 0.00068 2.10358 A14 2.09260 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A15 2.08770 0.00000 -0.00021 -0.00023 -0.00042 2.08728 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 2.15866 -0.00008 0.00055 -0.00060 -0.00034 2.15831 A20 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96366 A21 1.70115 0.00011 0.00072 -0.00005 0.00051 1.70166 A22 1.87331 -0.00019 0.00194 -0.00009 0.00186 1.87516 A23 2.02848 -0.00015 0.00263 0.00084 0.00319 2.03167 A24 1.95588 -0.00010 -0.00021 -0.00094 -0.00109 1.95479 A25 1.93196 0.00008 -0.00158 0.00002 -0.00150 1.93047 A26 1.81478 0.00016 0.00058 0.00126 0.00194 1.81672 A27 1.81559 0.00001 -0.00126 -0.00132 -0.00250 1.81308 A28 1.90762 0.00002 -0.00019 0.00017 -0.00004 1.90758 A29 1.89727 -0.00007 0.00528 0.00138 0.00657 1.90385 A30 1.94137 0.00001 -0.00139 -0.00030 -0.00169 1.93968 A31 1.96442 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A32 1.88939 0.00009 -0.00195 0.00039 -0.00156 1.88783 A33 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A34 1.85561 0.00002 -0.00030 0.00019 -0.00013 1.85548 D1 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D2 3.12700 0.00000 -0.00192 0.00104 -0.00089 3.12611 D3 3.13919 0.00000 -0.00101 -0.00201 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00892 D5 0.00122 -0.00001 0.00117 0.00010 0.00126 0.00249 D6 -3.13318 -0.00001 0.00114 -0.00069 0.00046 -3.13272 D7 3.13551 0.00001 0.00080 0.00122 0.00201 3.13752 D8 0.00111 0.00001 0.00077 0.00043 0.00120 0.00231 D9 0.00625 -0.00001 -0.00042 0.00074 0.00033 0.00658 D10 3.12849 -0.00007 0.00389 0.00034 0.00421 3.13270 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00823 -0.00004 0.00444 -0.00159 0.00283 -0.00540 D13 0.00561 -0.00002 0.00240 0.00018 0.00258 0.00819 D14 -3.11360 -0.00008 0.00640 -0.00092 0.00547 -3.10813 D15 -3.11676 0.00004 -0.00182 0.00061 -0.00121 -3.11798 D16 0.04722 -0.00002 0.00218 -0.00049 0.00167 0.04889 D17 -2.35866 0.00008 -0.01741 -0.00599 -0.02345 -2.38211 D18 1.84584 0.00000 -0.01752 -0.00716 -0.02467 1.82117 D19 -0.23447 -0.00004 -0.01545 -0.00677 -0.02224 -0.25671 D20 0.76355 0.00003 -0.01313 -0.00641 -0.01960 0.74395 D21 -1.31514 -0.00005 -0.01324 -0.00759 -0.02082 -1.33596 D22 2.88774 -0.00009 -0.01117 -0.00719 -0.01839 2.86935 D23 -0.01413 0.00003 -0.00263 -0.00097 -0.00361 -0.01774 D24 3.12583 -0.00001 -0.00297 0.00064 -0.00234 3.12348 D25 3.10580 0.00010 -0.00646 0.00015 -0.00629 3.09951 D26 -0.03743 0.00005 -0.00680 0.00175 -0.00502 -0.04245 D27 -0.51314 0.00009 0.01652 0.01456 0.03112 -0.48201 D28 -2.59626 0.00007 0.01396 0.01300 0.02701 -2.56924 D29 1.55245 0.00006 0.01549 0.01343 0.02890 1.58135 D30 2.65064 0.00002 0.02047 0.01344 0.03394 2.68458 D31 0.56752 0.00001 0.01791 0.01188 0.02983 0.59735 D32 -1.56696 0.00000 0.01944 0.01231 0.03172 -1.53524 D33 0.01075 -0.00002 0.00085 0.00084 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00119 -0.00077 0.00043 -3.12878 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 -1.29455 0.00022 0.00756 0.01302 0.02058 -1.27397 D38 0.66661 0.00007 0.00930 0.01266 0.02190 0.68850 D39 0.02119 -0.00009 -0.02166 -0.02060 -0.04226 -0.02108 D40 2.17930 -0.00019 -0.01985 -0.02032 -0.04017 2.13913 D41 -2.10709 -0.00011 -0.02032 -0.02016 -0.04044 -2.14753 D42 -1.01978 -0.00004 0.00807 0.00137 0.00949 -1.01028 D43 1.09120 -0.00001 0.00833 0.00205 0.01039 1.10159 D44 3.10889 0.00003 0.00646 0.00191 0.00840 3.11730 D45 1.01622 -0.00003 0.00611 0.00054 0.00668 1.02290 D46 3.12720 0.00000 0.00638 0.00122 0.00757 3.13477 D47 -1.13830 0.00004 0.00450 0.00109 0.00559 -1.13271 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056049 0.001800 NO RMS Displacement 0.016913 0.001200 NO Predicted change in Energy=-1.451583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830646 -1.062420 0.085716 2 6 0 1.592799 -1.391506 0.638482 3 6 0 0.533861 -0.468637 0.608421 4 6 0 0.725007 0.790906 0.009187 5 6 0 1.969373 1.104320 -0.559565 6 6 0 3.019806 0.186932 -0.515930 7 1 0 3.648562 -1.780744 0.117040 8 1 0 1.445836 -2.369779 1.092557 9 1 0 2.118731 2.070905 -1.039876 10 1 0 3.983066 0.440512 -0.954509 11 8 0 -1.704186 1.354342 0.014145 12 16 0 -2.111160 -0.266106 0.045458 13 8 0 -1.887131 -0.922947 -1.237290 14 6 0 -0.354484 1.833674 -0.016249 15 1 0 -0.309497 2.456472 -0.933978 16 1 0 -0.284741 2.490501 0.876915 17 6 0 -0.787638 -0.823302 1.186997 18 1 0 -0.942187 -0.325979 2.163277 19 1 0 -0.890220 -1.907108 1.371389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395031 0.000000 3 C 2.429201 1.404970 0.000000 4 C 2.806134 2.431459 1.407858 0.000000 5 C 2.419285 2.793970 2.428802 1.403622 0.000000 6 C 1.399514 2.420843 2.806040 2.430357 1.395319 7 H 1.089017 2.156287 3.415325 3.895150 3.406034 8 H 2.154208 1.088485 2.163429 3.418071 3.882390 9 H 3.404630 3.883527 3.417305 2.163655 1.089630 10 H 2.160775 3.406947 3.894396 3.415616 2.156752 11 O 5.139121 4.335849 2.947079 2.493685 3.726485 12 S 5.005715 3.916314 2.711841 3.026951 4.346823 13 O 4.901757 3.980952 3.078027 3.363668 4.409279 14 C 4.306136 3.823920 2.545585 1.501104 2.495488 15 H 4.825233 4.571465 3.412698 2.175746 2.676145 16 H 4.791125 4.318794 3.081996 2.158974 3.010981 17 C 3.789719 2.508027 1.485563 2.506191 3.790424 18 H 4.369539 3.144281 2.148639 2.943989 4.235187 19 H 4.026325 2.639769 2.163176 3.426927 4.579799 6 7 8 9 10 6 C 0.000000 7 H 2.160494 0.000000 8 H 3.406080 2.480039 0.000000 9 H 2.153094 4.302794 4.971894 0.000000 10 H 1.088358 2.488793 4.304155 2.478147 0.000000 11 O 4.894889 6.204134 4.995467 4.029780 5.841080 12 S 5.181430 5.955977 4.263107 4.952934 6.216015 13 O 5.082345 5.763153 4.316269 5.004903 6.033092 14 C 3.787780 5.395013 4.705275 2.687171 4.651405 15 H 4.050906 5.892782 5.520936 2.460929 4.742427 16 H 4.262216 5.855922 5.163692 3.102714 5.076489 17 C 4.291522 4.662764 2.718256 4.667160 5.379859 18 H 4.810262 5.232438 3.320575 5.037308 5.879304 19 H 4.820299 4.710616 2.397701 5.540089 5.888127 11 12 13 14 15 11 O 0.000000 12 S 1.671066 0.000000 13 O 2.604920 1.458449 0.000000 14 C 1.432613 2.738392 3.382145 0.000000 15 H 2.014643 3.408477 3.741844 1.110013 0.000000 16 H 2.012475 3.409694 4.323095 1.110869 1.811382 17 C 2.637760 1.834473 2.663829 2.948719 3.934980 18 H 2.832471 2.419760 3.579546 3.124073 4.211332 19 H 3.625150 2.437555 2.961015 4.025668 4.969184 16 17 18 19 16 H 0.000000 17 C 3.366058 0.000000 18 H 3.165363 1.106499 0.000000 19 H 4.466551 1.104156 1.769113 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 -2.848288 -0.906128 0.151116 2 6 0 -1.628588 -1.426571 -0.281993 3 6 0 -0.518769 -0.583026 -0.457130 4 6 0 -0.640513 0.792968 -0.185316 5 6 0 -1.867695 1.302481 0.266982 6 6 0 -2.968645 0.460477 0.427782 7 1 0 -3.705780 -1.564982 0.279866 8 1 0 -1.535583 -2.492448 -0.482135 9 1 0 -1.963890 2.363557 0.495363 10 1 0 -3.917967 0.865098 0.773601 11 8 0 1.816921 1.205549 -0.281560 12 16 0 2.130711 -0.393388 0.089107 13 8 0 1.863195 -0.705006 1.488537 14 6 0 0.496705 1.750381 -0.393665 15 1 0 0.482904 2.579368 0.344385 16 1 0 0.469021 2.172779 -1.420721 17 6 0 0.783109 -1.139063 -0.907500 18 1 0 0.970634 -0.903536 -1.972254 19 1 0 0.824450 -2.239071 -0.821282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9943703 0.7779093 0.6512950 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 344.1477926423 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003842 -0.001093 -0.000053 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772707063263E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 -0.000112653 -0.000103022 -0.000060404 2 6 0.000050105 -0.000031238 0.000018206 3 6 0.000020804 0.000325208 -0.000177768 4 6 -0.000192040 -0.000410307 0.000451602 5 6 0.000101918 0.000142850 0.000083258 6 6 -0.000085557 0.000040266 -0.000100829 7 1 -0.000005729 -0.000013118 -0.000024193 8 1 -0.000002342 -0.000004800 0.000002318 9 1 0.000007145 0.000016685 0.000017539 10 1 -0.000004410 -0.000008744 -0.000019713 11 8 -0.000166384 0.000135694 0.000737094 12 16 0.000046229 -0.000050528 -0.000111750 13 8 0.000238427 -0.000332731 -0.000194348 14 6 0.000100677 -0.000078248 -0.000460427 15 1 0.000193543 0.000016488 -0.000331536 16 1 -0.000042065 0.000283058 0.000193780 17 6 -0.000199800 0.000213199 -0.000075647 18 1 0.000069405 0.000004409 0.000093159 19 1 -0.000017274 -0.000145121 -0.000040340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737094 RMS 0.000190630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370625 RMS 0.000127000 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6827D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00062 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12365 0.12513 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21481 0.21773 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35596 0.39244 0.40251 0.41468 Eigenvalues --- 0.41932 0.44720 0.45347 0.45806 0.46626 Eigenvalues --- 0.93414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15142063D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93362 -0.26458 -0.94916 0.28013 Iteration 1 RMS(Cart)= 0.03152169 RMS(Int)= 0.00071935 Iteration 2 RMS(Cart)= 0.00082076 RMS(Int)= 0.00025862 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63623 -0.00008 -0.00010 -0.00027 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65501 0.00002 0.00054 0.00031 0.00080 2.65581 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66047 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80771 R8 2.65246 0.00005 0.00049 0.00043 0.00085 2.65331 R9 2.83668 -0.00002 0.00056 0.00043 0.00081 2.83749 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00015 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15720 R14 2.70725 0.00020 -0.00201 -0.00049 -0.00263 2.70461 R15 2.75607 0.00036 -0.00027 0.00045 0.00018 2.75625 R16 3.46665 -0.00025 -0.00312 -0.00110 -0.00404 3.46261 R17 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R18 2.09924 0.00032 0.00020 0.00029 0.00049 2.09973 R19 2.09098 0.00007 0.00088 0.00023 0.00111 2.09209 R20 2.08655 0.00014 0.00040 0.00066 0.00106 2.08761 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09374 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10059 -0.00002 0.00107 0.00035 0.00130 2.10189 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09153 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00076 2.08722 A8 2.10055 -0.00012 -0.00381 -0.00160 -0.00491 2.09564 A9 2.09455 0.00007 0.00456 0.00175 0.00574 2.10029 A10 2.08587 0.00002 -0.00048 -0.00025 -0.00056 2.08532 A11 2.13065 0.00024 0.00517 0.00293 0.00727 2.13791 A12 2.06640 -0.00026 -0.00478 -0.00265 -0.00678 2.05962 A13 2.10358 -0.00003 0.00094 0.00034 0.00112 2.10470 A14 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 A15 2.08728 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 2.15831 -0.00015 0.00001 -0.00136 -0.00268 2.15563 A20 1.96366 0.00014 -0.00493 -0.00029 -0.00512 1.95854 A21 1.70166 0.00014 0.00092 -0.00079 -0.00055 1.70111 A22 1.87516 -0.00032 0.00285 0.00010 0.00300 1.87816 A23 2.03167 -0.00023 0.00468 0.00123 0.00467 2.03633 A24 1.95479 -0.00017 -0.00134 -0.00147 -0.00257 1.95222 A25 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A26 1.81672 0.00021 0.00229 0.00208 0.00483 1.82155 A27 1.81308 0.00003 -0.00301 -0.00225 -0.00494 1.80814 A28 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A29 1.90385 -0.00021 0.00975 0.00153 0.01097 1.91482 A30 1.93968 0.00002 -0.00242 -0.00087 -0.00328 1.93640 A31 1.96278 0.00004 -0.00239 -0.00067 -0.00292 1.95987 A32 1.88783 0.00021 -0.00262 0.00046 -0.00215 1.88568 A33 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A34 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85515 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00244 -0.01442 D2 3.12611 0.00000 -0.00267 0.00095 -0.00175 3.12436 D3 3.13617 0.00006 -0.00305 0.00010 -0.00296 3.13321 D4 -0.00892 -0.00001 -0.00317 0.00091 -0.00227 -0.01119 D5 0.00249 -0.00002 0.00192 0.00007 0.00199 0.00448 D6 -3.13272 -0.00001 0.00129 -0.00011 0.00119 -3.13153 D7 3.13752 0.00000 0.00242 0.00011 0.00251 3.14003 D8 0.00231 0.00000 0.00179 -0.00008 0.00172 0.00403 D9 0.00658 -0.00005 -0.00046 -0.00015 -0.00058 0.00600 D10 3.13270 -0.00011 0.00537 0.00060 0.00592 3.13861 D11 -3.13152 0.00002 -0.00033 -0.00096 -0.00126 -3.13278 D12 -0.00540 -0.00003 0.00550 -0.00021 0.00523 -0.00017 D13 0.00819 -0.00004 0.00405 -0.00005 0.00399 0.01218 D14 -3.10813 -0.00012 0.00866 -0.00125 0.00735 -3.10078 D15 -3.11798 0.00002 -0.00165 -0.00077 -0.00243 -3.12041 D16 0.04889 -0.00006 0.00296 -0.00196 0.00093 0.04982 D17 -2.38211 0.00019 -0.03317 -0.00886 -0.04220 -2.42431 D18 1.82117 0.00004 -0.03466 -0.00987 -0.04450 1.77667 D19 -0.25671 0.00001 -0.03109 -0.00874 -0.03989 -0.29660 D20 0.74395 0.00013 -0.02739 -0.00813 -0.03571 0.70824 D21 -1.33596 -0.00002 -0.02888 -0.00914 -0.03801 -1.37397 D22 2.86935 -0.00005 -0.02531 -0.00801 -0.03340 2.83595 D23 -0.01774 0.00009 -0.00470 0.00026 -0.00447 -0.02221 D24 3.12348 0.00000 -0.00491 0.00099 -0.00395 3.11954 D25 3.09951 0.00018 -0.00903 0.00149 -0.00748 3.09204 D26 -0.04245 0.00009 -0.00924 0.00222 -0.00695 -0.04940 D27 -0.48201 0.00004 0.04106 0.02209 0.06332 -0.41869 D28 -2.56924 0.00007 0.03558 0.01955 0.05538 -2.51386 D29 1.58135 0.00005 0.03848 0.02014 0.05856 1.63991 D30 2.68458 -0.00004 0.04558 0.02088 0.06655 2.75113 D31 0.59735 -0.00002 0.04010 0.01834 0.05861 0.65596 D32 -1.53524 -0.00004 0.04299 0.01893 0.06178 -1.47346 D33 0.01244 -0.00007 0.00172 -0.00027 0.00148 0.01392 D34 -3.13553 -0.00007 0.00235 -0.00008 0.00227 -3.13326 D35 -3.12878 0.00003 0.00193 -0.00100 0.00095 -3.12783 D36 0.00643 0.00002 0.00256 -0.00082 0.00175 0.00818 D37 -1.27397 0.00037 0.02538 0.01963 0.04502 -1.22895 D38 0.68850 0.00012 0.02751 0.01926 0.04652 0.73502 D39 -0.02108 -0.00006 -0.05529 -0.03091 -0.08616 -0.10724 D40 2.13913 -0.00026 -0.05232 -0.03042 -0.08275 2.05638 D41 -2.14753 -0.00014 -0.05276 -0.03025 -0.08282 -2.23035 D42 -1.01028 -0.00012 0.01428 0.00116 0.01567 -0.99461 D43 1.10159 -0.00008 0.01553 0.00129 0.01688 1.11847 D44 3.11730 0.00000 0.01248 0.00126 0.01387 3.13117 D45 1.02290 0.00000 0.01015 0.00055 0.01076 1.03366 D46 3.13477 0.00003 0.01140 0.00068 0.01197 -3.13644 D47 -1.13271 0.00011 0.00835 0.00065 0.00896 -1.12375 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108373 0.001800 NO RMS Displacement 0.031450 0.001200 NO Predicted change in Energy=-2.516774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838763 -1.056305 0.100193 2 6 0 1.597474 -1.391218 0.641205 3 6 0 0.532554 -0.475028 0.600237 4 6 0 0.722244 0.784708 0.002023 5 6 0 1.969599 1.102526 -0.558795 6 6 0 3.025419 0.192263 -0.503813 7 1 0 3.661078 -1.768897 0.142928 8 1 0 1.452289 -2.369648 1.095683 9 1 0 2.117035 2.068175 -1.041775 10 1 0 3.990819 0.450962 -0.934574 11 8 0 -1.703957 1.368769 0.071494 12 16 0 -2.127276 -0.247426 0.075895 13 8 0 -1.936511 -0.871030 -1.228745 14 6 0 -0.353617 1.831582 -0.032321 15 1 0 -0.333809 2.413627 -0.977387 16 1 0 -0.248482 2.525887 0.828778 17 6 0 -0.787390 -0.841513 1.175540 18 1 0 -0.928553 -0.376325 2.170182 19 1 0 -0.891236 -1.931074 1.325438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394870 0.000000 3 C 2.430335 1.405395 0.000000 4 C 2.806888 2.430892 1.407401 0.000000 5 C 2.418732 2.792353 2.428401 1.404073 0.000000 6 C 1.399495 2.420228 2.806881 2.431353 1.395119 7 H 1.088951 2.156243 3.416269 3.895831 3.405670 8 H 2.153644 1.088556 2.163553 3.417458 3.880837 9 H 3.404021 3.881980 3.416822 2.163850 1.089718 10 H 2.160979 3.406583 3.895215 3.416458 2.156635 11 O 5.149575 4.340685 2.946377 2.496479 3.736732 12 S 5.031542 3.937206 2.720557 3.031587 4.359998 13 O 4.960207 4.031918 3.098108 3.365299 4.427353 14 C 4.306826 3.827118 2.550663 1.501533 2.491191 15 H 4.823570 4.563611 3.403500 2.174367 2.683262 16 H 4.784770 4.334333 3.109299 2.158133 2.978456 17 C 3.788337 2.505048 1.485778 2.510126 3.793177 18 H 4.352000 3.122273 2.146929 2.962101 4.246599 19 H 4.022355 2.636910 2.161750 3.424941 4.575745 6 7 8 9 10 6 C 0.000000 7 H 2.160667 0.000000 8 H 3.405365 2.479394 0.000000 9 H 2.152582 4.302407 4.970401 0.000000 10 H 1.088338 2.489480 4.303710 2.477486 0.000000 11 O 4.907356 6.215598 4.998661 4.040857 5.855341 12 S 5.203811 5.985349 4.284515 4.962396 6.240183 13 O 5.126097 5.832723 4.374104 5.010501 6.080086 14 C 3.785176 5.395548 4.709992 2.679384 4.646967 15 H 4.055015 5.891327 5.510670 2.475909 4.749347 16 H 4.235567 5.848095 5.189424 3.050269 5.038492 17 C 4.292602 4.659957 2.712514 4.671023 5.380925 18 H 4.807019 5.207085 3.285771 5.056467 5.875725 19 H 4.816109 4.706187 2.395254 5.536009 5.883555 11 12 13 14 15 11 O 0.000000 12 S 1.670720 0.000000 13 O 2.600269 1.458546 0.000000 14 C 1.431220 2.734932 3.352774 0.000000 15 H 2.017222 3.377444 3.663442 1.110099 0.000000 16 H 2.007687 3.433360 4.315308 1.111127 1.811661 17 C 2.635215 1.832335 2.664946 2.965219 3.928965 18 H 2.837446 2.416525 3.579584 3.171187 4.247911 19 H 3.622411 2.433890 2.956373 4.036103 4.948753 16 17 18 19 16 H 0.000000 17 C 3.427834 0.000000 18 H 3.268745 1.107087 0.000000 19 H 4.530376 1.104716 1.769811 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 -2.864930 -0.898665 0.147572 2 6 0 -1.642485 -1.429199 -0.264524 3 6 0 -0.524509 -0.594273 -0.432345 4 6 0 -0.641863 0.784383 -0.174830 5 6 0 -1.871528 1.303752 0.260600 6 6 0 -2.979968 0.470494 0.413569 7 1 0 -3.728448 -1.551136 0.267712 8 1 0 -1.553548 -2.497307 -0.454759 9 1 0 -1.963677 2.366842 0.481582 10 1 0 -3.930887 0.883921 0.744190 11 8 0 1.815582 1.193429 -0.336235 12 16 0 2.140599 -0.392775 0.075621 13 8 0 1.903717 -0.654738 1.490761 14 6 0 0.494967 1.743245 -0.381724 15 1 0 0.503930 2.545301 0.385703 16 1 0 0.437761 2.202317 -1.391963 17 6 0 0.774772 -1.168423 -0.867957 18 1 0 0.950484 -0.978355 -1.944358 19 1 0 0.813677 -2.264590 -0.736420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111124 0.7717662 0.6464657 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 343.9604768391 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006948 -0.001805 0.000008 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773077034041E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 -0.000187724 -0.000135365 -0.000058477 2 6 0.000089133 -0.000107857 -0.000054116 3 6 -0.000008877 0.000396445 -0.000248577 4 6 -0.000217879 -0.000411700 0.000645133 5 6 0.000198913 0.000164050 0.000038425 6 6 -0.000142978 0.000069274 -0.000149557 7 1 -0.000006811 -0.000029700 -0.000069167 8 1 -0.000004747 0.000014459 0.000027867 9 1 0.000017424 0.000036954 0.000087079 10 1 0.000000300 -0.000025237 -0.000030960 11 8 -0.000350338 0.000333288 0.001080518 12 16 -0.000081959 -0.000039845 -0.000262380 13 8 0.000341450 -0.000616851 -0.000389072 14 6 0.000302013 0.000030528 -0.000635783 15 1 0.000251633 0.000001713 -0.000433813 16 1 -0.000091924 0.000374763 0.000214042 17 6 -0.000205863 0.000071449 0.000190229 18 1 0.000083451 -0.000021491 0.000034841 19 1 0.000014782 -0.000104878 0.000013767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080518 RMS 0.000272677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656411 RMS 0.000198321 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.70D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1935D-01 7.2593D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.19D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02241 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08802 0.09672 0.10478 0.12382 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17566 Eigenvalues --- 0.21598 0.21999 0.22249 0.22767 0.23694 Eigenvalues --- 0.24583 0.26295 0.31469 0.32517 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35176 0.39260 0.40627 0.41461 Eigenvalues --- 0.43582 0.44794 0.45439 0.45815 0.47069 Eigenvalues --- 0.94776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.40148784D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.79808 9.20688 -2.67949 -2.77728 1.04796 Iteration 1 RMS(Cart)= 0.05420011 RMS(Int)= 0.00240752 Iteration 2 RMS(Cart)= 0.00269042 RMS(Int)= 0.00100775 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00100774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00011 2.64477 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65581 0.00004 -0.00142 -0.00023 -0.00182 2.65399 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00292 -0.00200 0.00020 2.65980 R7 2.80771 -0.00006 -0.00198 0.00039 -0.00117 2.80655 R8 2.65331 0.00012 -0.00188 -0.00015 -0.00227 2.65104 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00275 2.83473 R10 2.63639 -0.00011 0.00128 -0.00046 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 3.15720 0.00058 -0.00043 -0.00119 -0.00147 3.15574 R14 2.70461 0.00046 0.00476 -0.00171 0.00254 2.70716 R15 2.75625 0.00066 -0.00171 0.00042 -0.00130 2.75496 R16 3.46261 -0.00015 0.00646 -0.00196 0.00521 3.46782 R17 2.09778 0.00037 -0.00107 0.00082 -0.00025 2.09754 R18 2.09973 0.00039 -0.00106 0.00054 -0.00052 2.09921 R19 2.09209 0.00001 -0.00160 0.00055 -0.00106 2.09103 R20 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09406 A4 2.10189 -0.00002 -0.00205 0.00010 -0.00242 2.09947 A5 2.09028 0.00003 0.00109 -0.00017 0.00116 2.09144 A6 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08722 0.00005 0.00107 0.00010 0.00135 2.08857 A8 2.09564 -0.00022 0.00849 -0.00028 0.01014 2.10578 A9 2.10029 0.00017 -0.00958 0.00019 -0.01158 2.08871 A10 2.08532 0.00000 0.00075 0.00024 0.00165 2.08697 A11 2.13791 0.00035 -0.01388 0.00208 -0.01499 2.12293 A12 2.05962 -0.00034 0.01315 -0.00240 0.01326 2.07287 A13 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A14 2.09187 0.00000 0.00062 0.00023 0.00117 2.09304 A15 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 2.15563 -0.00026 0.01205 -0.00192 0.00484 2.16048 A20 1.95854 0.00028 0.00564 -0.00042 0.00558 1.96413 A21 1.70111 0.00024 0.00582 -0.00202 0.00125 1.70236 A22 1.87816 -0.00052 -0.00387 0.00017 -0.00349 1.87466 A23 2.03633 -0.00035 -0.00450 -0.00016 -0.00946 2.02688 A24 1.95222 -0.00024 0.00651 -0.00151 0.00600 1.95823 A25 1.92851 0.00028 0.00031 0.00034 0.00173 1.93024 A26 1.82155 0.00029 -0.01342 0.00260 -0.00894 1.81261 A27 1.80814 0.00004 0.01136 -0.00174 0.01080 1.81894 A28 1.90758 0.00001 -0.00038 0.00061 -0.00007 1.90750 A29 1.91482 -0.00040 -0.01528 0.00036 -0.01598 1.89884 A30 1.93640 0.00007 0.00649 -0.00111 0.00540 1.94180 A31 1.95987 0.00008 0.00460 -0.00061 0.00450 1.96437 A32 1.88568 0.00033 0.00099 0.00221 0.00314 1.88882 A33 1.90972 -0.00001 0.00283 -0.00100 0.00252 1.91223 A34 1.85515 -0.00005 0.00095 0.00024 0.00100 1.85614 D1 -0.01442 0.00013 0.00137 -0.00002 0.00126 -0.01316 D2 3.12436 0.00003 -0.00053 0.00059 -0.00003 3.12434 D3 3.13321 0.00011 0.00098 0.00061 0.00156 3.13477 D4 -0.01119 0.00000 -0.00092 0.00123 0.00027 -0.01092 D5 0.00448 -0.00004 -0.00234 0.00088 -0.00146 0.00301 D6 -3.13153 -0.00003 -0.00158 0.00066 -0.00086 -3.13239 D7 3.14003 -0.00002 -0.00194 0.00024 -0.00176 3.13827 D8 0.00403 -0.00001 -0.00119 0.00003 -0.00116 0.00286 D9 0.00600 -0.00008 0.00181 -0.00064 0.00127 0.00727 D10 3.13861 -0.00015 -0.00813 0.00166 -0.00669 3.13192 D11 -3.13278 0.00003 0.00371 -0.00125 0.00255 -3.13023 D12 -0.00017 -0.00005 -0.00623 0.00105 -0.00541 -0.00557 D13 0.01218 -0.00007 -0.00396 0.00044 -0.00353 0.00865 D14 -3.10078 -0.00020 -0.00398 0.00371 -0.00063 -3.10141 D15 -3.12041 0.00001 0.00606 -0.00186 0.00424 -3.11617 D16 0.04982 -0.00012 0.00604 0.00141 0.00713 0.05695 D17 -2.42431 0.00031 0.07371 -0.00817 0.06488 -2.35943 D18 1.77667 0.00011 0.07821 -0.01045 0.06785 1.84452 D19 -0.29660 0.00008 0.06966 -0.00960 0.05986 -0.23674 D20 0.70824 0.00024 0.06366 -0.00585 0.05699 0.76523 D21 -1.37397 0.00003 0.06815 -0.00813 0.05996 -1.31401 D22 2.83595 0.00000 0.05960 -0.00729 0.05197 2.88792 D23 -0.02221 0.00016 0.00305 0.00041 0.00336 -0.01885 D24 3.11954 0.00003 0.00135 0.00077 0.00201 3.12155 D25 3.09204 0.00030 0.00248 -0.00264 0.00009 3.09213 D26 -0.04940 0.00017 0.00078 -0.00228 -0.00126 -0.05066 D27 -0.41869 0.00003 -0.13777 0.01365 -0.12327 -0.54196 D28 -2.51386 0.00010 -0.12147 0.01150 -0.10899 -2.62285 D29 1.63991 0.00005 -0.12563 0.01152 -0.11431 1.52560 D30 2.75113 -0.00011 -0.13754 0.01683 -0.12022 2.63091 D31 0.65596 -0.00004 -0.12124 0.01468 -0.10594 0.55002 D32 -1.47346 -0.00009 -0.12540 0.01470 -0.11126 -1.58471 D33 0.01392 -0.00010 0.00013 -0.00108 -0.00086 0.01306 D34 -3.13326 -0.00011 -0.00062 -0.00086 -0.00146 -3.13472 D35 -3.12783 0.00002 0.00182 -0.00144 0.00048 -3.12735 D36 0.00818 0.00001 0.00107 -0.00122 -0.00012 0.00806 D37 -1.22895 0.00057 -0.10963 0.01830 -0.09123 -1.32018 D38 0.73502 0.00019 -0.10929 0.01737 -0.09279 0.64223 D39 -0.10724 -0.00002 0.18896 -0.02373 0.16515 0.05791 D40 2.05638 -0.00033 0.18384 -0.02376 0.16001 2.21638 D41 -2.23035 -0.00020 0.18276 -0.02278 0.16067 -2.06969 D42 -0.99461 -0.00021 -0.02089 -0.00199 -0.02201 -1.01662 D43 1.11847 -0.00016 -0.02149 -0.00176 -0.02302 1.09545 D44 3.13117 -0.00004 -0.01844 -0.00080 -0.01878 3.11239 D45 1.03366 0.00004 -0.01347 -0.00324 -0.01645 1.01721 D46 -3.13644 0.00009 -0.01406 -0.00301 -0.01746 3.12928 D47 -1.12375 0.00021 -0.01101 -0.00205 -0.01322 -1.13697 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.194377 0.001800 NO RMS Displacement 0.054400 0.001200 NO Predicted change in Energy=-1.653998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827520 -1.064506 0.079973 2 6 0 1.590970 -1.390734 0.638197 3 6 0 0.534908 -0.465317 0.610407 4 6 0 0.726344 0.792299 0.008057 5 6 0 1.967637 1.102767 -0.567134 6 6 0 3.016591 0.183105 -0.525395 7 1 0 3.644431 -1.784049 0.110340 8 1 0 1.443494 -2.368252 1.093696 9 1 0 2.116211 2.067481 -1.051454 10 1 0 3.978559 0.434029 -0.968308 11 8 0 -1.700514 1.343855 -0.031366 12 16 0 -2.101704 -0.276180 0.025618 13 8 0 -1.862196 -0.956026 -1.241584 14 6 0 -0.354261 1.832697 -0.001672 15 1 0 -0.291867 2.493825 -0.891080 16 1 0 -0.309026 2.451685 0.919632 17 6 0 -0.788152 -0.808615 1.191233 18 1 0 -0.949894 -0.289903 2.155172 19 1 0 -0.892608 -1.888127 1.397855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395383 0.000000 3 C 2.428262 1.404433 0.000000 4 C 2.804966 2.431108 1.407506 0.000000 5 C 2.419755 2.795040 2.428622 1.402870 0.000000 6 C 1.399554 2.421428 2.805218 2.429181 1.395644 7 H 1.089040 2.156394 3.414418 3.894003 3.406510 8 H 2.154742 1.088471 2.163390 3.417894 3.883433 9 H 3.405206 3.884591 3.417217 2.163419 1.089639 10 H 2.160878 3.407522 3.893572 3.414462 2.156840 11 O 5.129882 4.331300 2.946539 2.489058 3.714903 12 S 4.992160 3.905551 2.707301 3.023213 4.337325 13 O 4.873573 3.955617 3.068677 3.364340 4.400129 14 C 4.303972 3.818882 2.538923 1.500076 2.498751 15 H 4.830656 4.579690 3.419729 2.177244 2.673078 16 H 4.786078 4.295739 3.052335 2.157898 3.035334 17 C 3.791235 2.510962 1.485160 2.501306 3.786768 18 H 4.378963 3.157377 2.149815 2.931047 4.226402 19 H 4.031689 2.644360 2.163853 3.425964 4.581226 6 7 8 9 10 6 C 0.000000 7 H 2.160564 0.000000 8 H 3.406687 2.480405 0.000000 9 H 2.153670 4.303429 4.972921 0.000000 10 H 1.088356 2.488974 4.304787 2.478593 0.000000 11 O 4.882877 6.194538 4.993024 4.016417 5.827308 12 S 5.168317 5.941290 4.252762 4.944051 6.201765 13 O 5.060940 5.730294 4.286665 5.000547 6.010105 14 C 3.789206 5.392859 4.698906 2.694513 4.654459 15 H 4.052042 5.898940 5.530878 2.450781 4.741863 16 H 4.277182 5.850318 5.131610 3.148741 5.100847 17 C 4.290267 4.665576 2.724376 4.662285 5.378598 18 H 4.810632 5.246107 3.342839 5.024013 5.879614 19 H 4.823974 4.717335 2.404247 5.540662 5.892318 11 12 13 14 15 11 O 0.000000 12 S 1.669944 0.000000 13 O 2.603886 1.457860 0.000000 14 C 1.432566 2.738916 3.404148 0.000000 15 H 2.011424 3.433479 3.806607 1.109969 0.000000 16 H 2.016910 3.384406 4.323851 1.110853 1.811284 17 C 2.638234 1.835093 2.663437 2.930497 3.935535 18 H 2.830821 2.421128 3.579660 3.084183 4.178732 19 H 3.625064 2.437893 2.962355 4.011610 4.980122 16 17 18 19 16 H 0.000000 17 C 3.306492 0.000000 18 H 3.074667 1.106527 0.000000 19 H 4.404910 1.104060 1.769500 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 -2.839803 -0.909772 0.151108 2 6 0 -1.621332 -1.424839 -0.292883 3 6 0 -0.515968 -0.576682 -0.469612 4 6 0 -0.639729 0.796818 -0.188093 5 6 0 -1.863860 1.300915 0.276058 6 6 0 -2.961765 0.454625 0.437985 7 1 0 -3.695028 -1.571561 0.280086 8 1 0 -1.526497 -2.489324 -0.499396 9 1 0 -1.960589 2.359939 0.513594 10 1 0 -3.909855 0.854610 0.792463 11 8 0 1.813699 1.212986 -0.241952 12 16 0 2.125176 -0.392471 0.095986 13 8 0 1.844510 -0.735785 1.484769 14 6 0 0.496536 1.750837 -0.409407 15 1 0 0.467827 2.607900 0.295326 16 1 0 0.488432 2.132923 -1.452450 17 6 0 0.788014 -1.118269 -0.930064 18 1 0 0.981181 -0.854521 -1.987195 19 1 0 0.833477 -2.219826 -0.871283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871280 0.7813117 0.6543035 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 344.3118216868 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011053 0.002651 -0.000102 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772017561836E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 -0.000194073 -0.000042832 -0.000044449 2 6 0.000174243 -0.000199521 -0.000045729 3 6 -0.000010530 -0.000122073 0.000173839 4 6 0.000224518 0.000101103 0.000510006 5 6 0.000387507 0.000123123 -0.000160862 6 6 -0.000120231 0.000002635 -0.000083817 7 1 -0.000014085 -0.000007299 -0.000050594 8 1 0.000004206 0.000029407 0.000022081 9 1 0.000017197 0.000012872 0.000070024 10 1 -0.000009398 -0.000036310 -0.000022378 11 8 -0.000681557 0.000673133 0.000612885 12 16 -0.000181109 -0.000179315 0.000018603 13 8 0.000240841 -0.000541908 -0.000422100 14 6 0.000168975 0.000375330 -0.000642780 15 1 0.000184086 0.000041392 -0.000275639 16 1 -0.000086109 0.000263429 0.000138518 17 6 -0.000285573 -0.000275291 0.000182593 18 1 0.000125760 -0.000100015 -0.000002900 19 1 0.000055332 -0.000117862 0.000022701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681557 RMS 0.000251883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908316 RMS 0.000208396 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.47D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00747 0.01446 0.01618 0.01848 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02580 0.04443 0.05934 0.06455 0.07112 Eigenvalues --- 0.07606 0.09512 0.10380 0.12303 0.12439 Eigenvalues --- 0.14633 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23489 Eigenvalues --- 0.24444 0.24729 0.32346 0.32504 0.32883 Eigenvalues --- 0.33128 0.33205 0.34307 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37451 0.39718 0.41453 Eigenvalues --- 0.43782 0.45079 0.45795 0.46228 0.57864 Eigenvalues --- 0.92278 Eigenvalue 1 is 6.06D-05 Eigenvector: D39 D41 D40 D27 D30 1 0.37911 0.37399 0.37115 -0.27474 -0.26479 D29 D32 D28 D31 D38 1 -0.25731 -0.24735 -0.24423 -0.23427 -0.22889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94917263D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.131D+01 DidBck=T Rises=F En-DIIS coefs: 0.33101 0.00000 0.00000 0.00000 0.66899 Iteration 1 RMS(Cart)= 0.11427333 RMS(Int)= 0.24428766 Iteration 2 RMS(Cart)= 0.09658086 RMS(Int)= 0.17449948 Iteration 3 RMS(Cart)= 0.06953668 RMS(Int)= 0.11036495 Iteration 4 RMS(Cart)= 0.06654013 RMS(Int)= 0.05581468 Iteration 5 RMS(Cart)= 0.03831911 RMS(Int)= 0.03371245 Iteration 6 RMS(Cart)= 0.00729297 RMS(Int)= 0.03326955 Iteration 7 RMS(Cart)= 0.00024888 RMS(Int)= 0.03326913 Iteration 8 RMS(Cart)= 0.00001082 RMS(Int)= 0.03326913 Iteration 9 RMS(Cart)= 0.00000076 RMS(Int)= 0.03326913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00051 2.63638 R2 2.64477 0.00003 0.00011 -0.00043 0.01249 2.65727 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00070 2.05728 R4 2.65399 0.00011 0.00025 0.01346 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65980 0.00056 0.00063 -0.00398 -0.01120 2.64860 R7 2.80655 0.00011 0.00055 0.00527 0.03849 2.84504 R8 2.65104 0.00033 0.00056 0.01709 0.00916 2.66020 R9 2.83473 0.00058 0.00090 0.01976 -0.00663 2.82810 R10 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 3.15574 0.00091 0.00233 0.01811 0.00757 3.16330 R14 2.70716 0.00072 0.00190 -0.00973 -0.03735 2.66980 R15 2.75496 0.00066 0.00102 0.01327 0.01429 2.76924 R16 3.46782 0.00014 0.00157 -0.03629 -0.00853 3.45929 R17 2.09754 0.00026 0.00045 0.00230 0.00276 2.10029 R18 2.09921 0.00026 0.00009 0.00285 0.00294 2.10215 R19 2.09103 -0.00007 -0.00071 0.00425 0.00354 2.09457 R20 2.08637 0.00011 -0.00013 0.00573 0.00560 2.09197 A1 2.09574 0.00012 0.00021 -0.00810 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00600 0.00298 2.09635 A3 2.09406 -0.00007 -0.00030 0.00211 -0.00131 2.09274 A4 2.09947 -0.00002 -0.00020 0.01721 0.00586 2.10533 A5 2.09144 0.00002 0.00031 -0.00678 -0.00091 2.09052 A6 2.09227 0.00000 -0.00010 -0.01041 -0.00495 2.08732 A7 2.08857 -0.00001 0.00021 -0.00732 -0.00932 2.07926 A8 2.10578 -0.00018 -0.00023 -0.07531 -0.02849 2.07729 A9 2.08871 0.00019 -0.00007 0.08326 0.03766 2.12637 A10 2.08697 -0.00014 -0.00031 -0.01460 0.00985 2.09682 A11 2.12293 0.00025 0.00084 0.11968 0.01451 2.13744 A12 2.07287 -0.00011 -0.00034 -0.10414 -0.02405 2.04882 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00153 2.10089 A14 2.09304 0.00002 -0.00009 -0.01045 -0.00070 2.09234 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00304 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09465 -0.00003 0.00013 0.00439 0.00356 2.09820 A19 2.16048 -0.00031 -0.00168 -0.02442 -0.18496 1.97551 A20 1.96413 0.00011 0.00408 -0.02129 -0.00628 1.95785 A21 1.70236 0.00044 -0.00141 -0.02008 -0.11296 1.58940 A22 1.87466 -0.00040 -0.00252 0.01476 0.00171 1.87637 A23 2.02688 -0.00027 -0.00113 0.08328 -0.08369 1.94318 A24 1.95823 -0.00013 -0.00138 -0.05650 -0.04093 1.91730 A25 1.93024 0.00020 0.00248 -0.00352 0.05635 1.98659 A26 1.81261 0.00024 0.00095 0.06090 0.11167 1.92428 A27 1.81894 -0.00001 -0.00120 -0.08523 -0.02993 1.78901 A28 1.90750 -0.00002 0.00024 0.00029 -0.00783 1.89967 A29 1.89884 -0.00032 -0.00548 0.08466 0.05917 1.95801 A30 1.94180 -0.00001 0.00088 -0.03061 -0.03400 1.90779 A31 1.96437 0.00007 0.00093 -0.02672 -0.01174 1.95263 A32 1.88882 0.00025 0.00200 -0.01497 -0.00962 1.87920 A33 1.91223 0.00009 0.00204 -0.00903 0.00180 1.91403 A34 1.85614 -0.00005 -0.00012 -0.00585 -0.00871 1.84743 D1 -0.01316 0.00007 0.00343 0.01222 0.01601 0.00285 D2 3.12434 0.00000 0.00343 0.01890 0.02371 -3.13514 D3 3.13477 0.00007 0.00377 0.00972 0.01314 -3.13528 D4 -0.01092 0.00000 0.00378 0.01640 0.02084 0.00992 D5 0.00301 -0.00002 -0.00217 -0.00212 -0.00499 -0.00198 D6 -3.13239 0.00000 -0.00149 -0.00529 -0.00718 -3.13957 D7 3.13827 -0.00002 -0.00251 0.00039 -0.00211 3.13616 D8 0.00286 0.00000 -0.00183 -0.00277 -0.00430 -0.00143 D9 0.00727 -0.00005 -0.00030 -0.01081 -0.01018 -0.00291 D10 3.13192 -0.00016 -0.00548 0.03358 0.03119 -3.12007 D11 -3.13023 0.00002 -0.00031 -0.01751 -0.01788 3.13508 D12 -0.00557 -0.00008 -0.00548 0.02689 0.02349 0.01792 D13 0.00865 -0.00003 -0.00405 -0.00079 -0.00653 0.00213 D14 -3.10141 -0.00022 -0.01346 -0.03402 -0.05399 3.12778 D15 -3.11617 0.00008 0.00108 -0.04320 -0.04845 3.11857 D16 0.05695 -0.00011 -0.00833 -0.07643 -0.09591 -0.03896 D17 -2.35943 0.00013 0.01507 -0.38246 -0.37779 -2.73722 D18 1.84452 0.00004 0.01555 -0.39921 -0.38169 1.46283 D19 -0.23674 0.00007 0.01446 -0.35238 -0.34085 -0.57758 D20 0.76523 0.00002 0.00990 -0.33894 -0.33573 0.42950 D21 -1.31401 -0.00007 0.01037 -0.35569 -0.33963 -1.65364 D22 2.88792 -0.00004 0.00928 -0.30885 -0.29879 2.58913 D23 -0.01885 0.00009 0.00533 0.01080 0.01754 -0.00131 D24 3.12155 -0.00001 0.00540 0.02014 0.02598 -3.13565 D25 3.09213 0.00028 0.01448 0.04708 0.06331 -3.12775 D26 -0.05066 0.00018 0.01455 0.05643 0.07175 0.02109 D27 -0.54196 0.00015 0.00537 0.88089 0.87004 0.32808 D28 -2.62285 0.00013 0.00602 0.78225 0.81426 -1.80859 D29 1.52560 0.00010 0.00490 0.82412 0.81393 2.33953 D30 2.63091 -0.00004 -0.00396 0.84639 0.82324 -2.82903 D31 0.55002 -0.00006 -0.00331 0.74775 0.76745 1.31747 D32 -1.58471 -0.00009 -0.00443 0.78962 0.76713 -0.81758 D33 0.01306 -0.00006 -0.00222 -0.00939 -0.01185 0.00121 D34 -3.13472 -0.00008 -0.00291 -0.00623 -0.00967 3.13880 D35 -3.12735 0.00003 -0.00229 -0.01870 -0.02027 3.13557 D36 0.00806 0.00001 -0.00298 -0.01555 -0.01810 -0.01003 D37 -1.32018 0.00030 0.01073 0.73391 0.73326 -0.58693 D38 0.64223 0.00011 0.00846 0.73374 0.68061 1.32284 D39 0.05791 -0.00007 -0.00633 -1.21531 -1.16584 -1.10793 D40 2.21638 -0.00022 -0.00808 -1.18963 -1.19167 1.02471 D41 -2.06969 -0.00015 -0.00791 -1.19844 -1.16857 3.04493 D42 -1.01662 -0.00006 -0.00887 0.07641 0.09817 -0.91846 D43 1.09545 -0.00011 -0.00984 0.08033 0.08591 1.18136 D44 3.11239 0.00001 -0.00777 0.06030 0.07129 -3.09951 D45 1.01721 0.00012 -0.00577 0.04931 0.04854 1.06575 D46 3.12928 0.00007 -0.00674 0.05323 0.03629 -3.11762 D47 -1.13697 0.00019 -0.00467 0.03320 0.02166 -1.11530 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460727 0.001800 NO RMS Displacement 0.347847 0.001200 NO Predicted change in Energy=-8.146660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884789 -1.023457 0.178713 2 6 0 1.623848 -1.397774 0.643742 3 6 0 0.531066 -0.512821 0.547146 4 6 0 0.726801 0.753710 -0.020309 5 6 0 2.000253 1.129538 -0.488004 6 6 0 3.075025 0.248532 -0.389754 7 1 0 3.721698 -1.715836 0.252144 8 1 0 1.481631 -2.381345 1.088870 9 1 0 2.148996 2.117493 -0.923455 10 1 0 4.057974 0.540734 -0.754541 11 8 0 -1.471879 1.434185 0.670377 12 16 0 -2.191271 -0.032970 0.307010 13 8 0 -2.158289 -0.324664 -1.128708 14 6 0 -0.383742 1.744839 -0.175467 15 1 0 -0.716869 1.775590 -1.235349 16 1 0 -0.114802 2.775066 0.146649 17 6 0 -0.807225 -0.943356 1.085880 18 1 0 -0.844772 -0.744586 2.175663 19 1 0 -0.966789 -2.032841 0.971580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395112 0.000000 3 C 2.436494 1.409484 0.000000 4 C 2.802650 2.423745 1.401577 0.000000 5 C 2.421219 2.794608 2.434623 1.407717 0.000000 6 C 1.406165 2.425768 2.815878 2.430196 1.393183 7 H 1.088668 2.157657 3.422631 3.891311 3.406955 8 H 2.154321 1.088934 2.165276 3.410076 3.883529 9 H 3.409066 3.884455 3.420368 2.167537 1.089861 10 H 2.166569 3.411448 3.904286 3.417773 2.156838 11 O 5.026161 4.195739 2.796034 2.402974 3.672922 12 S 5.173384 4.065859 2.774714 3.039925 4.421803 13 O 5.256453 4.312506 3.174354 3.273405 4.451817 14 C 4.297930 3.818054 2.540880 1.496568 2.481876 15 H 4.775581 4.368086 3.157761 2.145866 2.891135 16 H 4.840181 4.547812 3.374573 2.195917 2.753907 17 C 3.802675 2.512390 1.505529 2.541048 3.828307 18 H 4.239717 2.977839 2.144461 3.088208 4.324538 19 H 4.059821 2.687414 2.175816 3.408366 4.575409 6 7 8 9 10 6 C 0.000000 7 H 2.165400 0.000000 8 H 3.411962 2.482119 0.000000 9 H 2.152994 4.306952 4.973366 0.000000 10 H 1.088412 2.493713 4.309786 2.481713 0.000000 11 O 4.817052 6.088579 4.843204 4.014716 5.779959 12 S 5.319642 6.148028 4.429038 4.997645 6.364675 13 O 5.316219 6.198093 4.732505 4.955700 6.287356 14 C 3.774642 5.386442 4.701442 2.667044 4.638323 15 H 4.174374 5.839826 5.245522 2.902992 4.955318 16 H 4.104400 5.907458 5.479503 2.588881 4.818345 17 C 4.320875 4.669367 2.703088 4.705898 5.409237 18 H 4.788784 5.049346 3.045037 5.172879 5.854491 19 H 4.836750 4.753945 2.475878 5.524903 5.903476 11 12 13 14 15 11 O 0.000000 12 S 1.673949 0.000000 13 O 2.607952 1.465421 0.000000 14 C 1.412798 2.580803 2.887997 0.000000 15 H 2.078074 2.797073 2.549535 1.111427 0.000000 16 H 1.978361 3.496070 3.925646 1.112409 1.808689 17 C 2.503419 1.830580 2.666937 2.999454 3.576162 18 H 2.721432 2.410668 3.580577 3.455083 4.242953 19 H 3.516547 2.437312 2.957829 3.990805 4.408757 16 17 18 19 16 H 0.000000 17 C 3.897213 0.000000 18 H 4.127676 1.108398 0.000000 19 H 4.952006 1.107024 1.767570 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 -2.950104 -0.833761 0.133036 2 6 0 -1.719396 -1.441611 -0.116388 3 6 0 -0.547502 -0.667710 -0.236336 4 6 0 -0.633195 0.725088 -0.105230 5 6 0 -1.876277 1.336271 0.145509 6 6 0 -3.029816 0.564047 0.263722 7 1 0 -3.849069 -1.440110 0.229986 8 1 0 -1.662452 -2.523816 -0.223001 9 1 0 -1.938992 2.420112 0.241191 10 1 0 -3.989225 1.038996 0.460191 11 8 0 1.641539 0.962826 -0.842355 12 16 0 2.200762 -0.369521 0.002764 13 8 0 2.096741 -0.188123 1.453189 14 6 0 0.565177 1.616326 -0.201743 15 1 0 0.868363 1.952394 0.813346 16 1 0 0.409409 2.510650 -0.844685 17 6 0 0.756732 -1.358562 -0.533516 18 1 0 0.845886 -1.518706 -1.626655 19 1 0 0.803948 -2.365332 -0.075601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708702 0.7489742 0.6346195 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 344.9166870808 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997178 0.074050 -0.012241 0.001814 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740973409157E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 -0.001631888 0.003644102 -0.001396465 2 6 -0.000103501 0.001013868 -0.000142706 3 6 -0.006087036 -0.005848861 0.003666878 4 6 0.009249690 0.001304639 -0.000796301 5 6 0.000194583 -0.001991630 0.001281382 6 6 -0.000844464 -0.004219950 0.001441778 7 1 -0.000228558 0.000304256 0.000094642 8 1 0.000108085 0.000213246 -0.000448792 9 1 -0.000314635 -0.000552814 -0.000100718 10 1 -0.000256952 -0.000261572 0.000314375 11 8 -0.012302248 0.014062867 -0.000955551 12 16 -0.002914694 -0.017561231 0.006930922 13 8 -0.000732138 0.003131259 -0.000165781 14 6 0.007664317 0.009680330 -0.003732548 15 1 -0.001491525 0.001380768 -0.001434300 16 1 0.001901867 -0.001106703 -0.000217536 17 6 0.006467966 -0.005011583 -0.003270103 18 1 -0.000082500 0.000600149 -0.000134444 19 1 0.001403630 0.001218861 -0.000934729 ------------------------------------------------------------------- Cartesian Forces: Max 0.017561231 RMS 0.004595952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014060077 RMS 0.002976222 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.21D-03 DEPred=-8.15D-03 R=-3.94D-01 Trust test=-3.94D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51996. Iteration 1 RMS(Cart)= 0.09266878 RMS(Int)= 0.06941815 Iteration 2 RMS(Cart)= 0.06312134 RMS(Int)= 0.01346281 Iteration 3 RMS(Cart)= 0.01331740 RMS(Int)= 0.00617205 Iteration 4 RMS(Cart)= 0.00022912 RMS(Int)= 0.00616900 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00616900 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00616900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63638 -0.00268 -0.00024 0.00000 -0.00170 2.63468 R2 2.65727 -0.00503 -0.00655 0.00000 -0.00881 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00232 -0.00402 0.00000 -0.00325 2.66029 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64860 0.00680 0.00572 0.00000 0.00736 2.65596 R7 2.84504 -0.00606 -0.01941 0.00000 -0.02457 2.82047 R8 2.66020 -0.00148 -0.00358 0.00000 -0.00213 2.65807 R9 2.82810 0.00997 0.00488 0.00000 0.00926 2.83736 R10 2.63273 -0.00042 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 3.16330 0.01406 -0.00317 0.00000 -0.00221 3.16109 R14 2.66980 0.01398 0.01810 0.00000 0.02331 2.69311 R15 2.76924 -0.00048 -0.00675 0.00000 -0.00675 2.76249 R16 3.45929 0.00133 0.00172 0.00000 -0.00211 3.45718 R17 2.10029 0.00185 -0.00131 0.00000 -0.00131 2.09899 R18 2.10215 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R19 2.09457 -0.00002 -0.00129 0.00000 -0.00129 2.09328 R20 2.09197 -0.00131 -0.00227 0.00000 -0.00227 2.08970 A1 2.09409 0.00103 0.00034 0.00000 -0.00071 2.09338 A2 2.09635 -0.00049 -0.00122 0.00000 -0.00070 2.09565 A3 2.09274 -0.00055 0.00088 0.00000 0.00140 2.09414 A4 2.10533 0.00062 -0.00179 0.00000 0.00027 2.10561 A5 2.09052 -0.00044 -0.00012 0.00000 -0.00115 2.08937 A6 2.08732 -0.00018 0.00192 0.00000 0.00089 2.08821 A7 2.07926 -0.00060 0.00414 0.00000 0.00427 2.08352 A8 2.07729 -0.00438 0.00954 0.00000 0.00087 2.07816 A9 2.12637 0.00498 -0.01356 0.00000 -0.00489 2.12149 A10 2.09682 -0.00252 -0.00598 0.00000 -0.01013 2.08669 A11 2.13744 0.00021 0.00025 0.00000 0.01864 2.15608 A12 2.04882 0.00231 0.00561 0.00000 -0.00843 2.04039 A13 2.10089 0.00063 0.00198 0.00000 0.00540 2.10628 A14 2.09234 -0.00049 -0.00025 0.00000 -0.00195 2.09039 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00085 2.09083 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.97551 0.00053 0.09366 0.00000 0.12732 2.10284 A20 1.95785 -0.00413 0.00036 0.00000 -0.00143 1.95642 A21 1.58940 0.00324 0.05809 0.00000 0.07492 1.66432 A22 1.87637 0.00013 0.00093 0.00000 0.00200 1.87837 A23 1.94318 -0.00359 0.04844 0.00000 0.07975 2.02293 A24 1.91730 0.00012 0.01816 0.00000 0.01176 1.92905 A25 1.98659 0.00106 -0.03020 0.00000 -0.03843 1.94816 A26 1.92428 0.00071 -0.05341 0.00000 -0.06296 1.86132 A27 1.78901 0.00216 0.00995 0.00000 -0.00041 1.78860 A28 1.89967 -0.00031 0.00411 0.00000 0.00614 1.90581 A29 1.95801 0.00145 -0.02246 0.00000 -0.01891 1.93910 A30 1.90779 -0.00093 0.01487 0.00000 0.01543 1.92322 A31 1.95263 -0.00092 0.00377 0.00000 0.00147 1.95409 A32 1.87920 -0.00093 0.00337 0.00000 0.00376 1.88296 A33 1.91403 0.00049 -0.00224 0.00000 -0.00472 1.90931 A34 1.84743 0.00078 0.00401 0.00000 0.00444 1.85187 D1 0.00285 -0.00007 -0.00898 0.00000 -0.00891 -0.00607 D2 -3.13514 -0.00023 -0.01232 0.00000 -0.01268 3.13537 D3 -3.13528 -0.00003 -0.00764 0.00000 -0.00743 3.14047 D4 0.00992 -0.00018 -0.01098 0.00000 -0.01120 -0.00128 D5 -0.00198 0.00004 0.00336 0.00000 0.00364 0.00166 D6 -3.13957 0.00008 0.00418 0.00000 0.00417 -3.13540 D7 3.13616 0.00000 0.00201 0.00000 0.00215 3.13831 D8 -0.00143 0.00004 0.00284 0.00000 0.00268 0.00125 D9 -0.00291 -0.00001 0.00464 0.00000 0.00408 0.00117 D10 -3.12007 -0.00016 -0.01274 0.00000 -0.01362 -3.13369 D11 3.13508 0.00014 0.00797 0.00000 0.00784 -3.14027 D12 0.01792 -0.00001 -0.00941 0.00000 -0.00986 0.00806 D13 0.00213 0.00013 0.00523 0.00000 0.00590 0.00802 D14 3.12778 -0.00082 0.02840 0.00000 0.03046 -3.12495 D15 3.11857 0.00015 0.02299 0.00000 0.02414 -3.14047 D16 -0.03896 -0.00080 0.04616 0.00000 0.04870 0.00974 D17 -2.73722 -0.00076 0.16270 0.00000 0.16619 -2.57102 D18 1.46283 0.00010 0.16319 0.00000 0.16337 1.62620 D19 -0.57758 0.00028 0.14610 0.00000 0.14711 -0.43047 D20 0.42950 -0.00084 0.14493 0.00000 0.14795 0.57745 D21 -1.65364 0.00003 0.14542 0.00000 0.14513 -1.50851 D22 2.58913 0.00020 0.12833 0.00000 0.12887 2.71801 D23 -0.00131 -0.00017 -0.01087 0.00000 -0.01120 -0.01251 D24 -3.13565 -0.00045 -0.01456 0.00000 -0.01445 3.13308 D25 -3.12775 0.00075 -0.03296 0.00000 -0.03441 3.12102 D26 0.02109 0.00047 -0.03665 0.00000 -0.03766 -0.01657 D27 0.32808 0.00025 -0.38829 0.00000 -0.38786 -0.05978 D28 -1.80859 0.00170 -0.36671 0.00000 -0.37105 -2.17964 D29 2.33953 0.00125 -0.36378 0.00000 -0.36072 1.97881 D30 -2.82903 -0.00071 -0.36554 0.00000 -0.36393 3.09022 D31 1.31747 0.00073 -0.34396 0.00000 -0.34711 0.97036 D32 -0.81758 0.00028 -0.34103 0.00000 -0.33679 -1.15437 D33 0.00121 0.00008 0.00661 0.00000 0.00645 0.00766 D34 3.13880 0.00004 0.00579 0.00000 0.00592 -3.13847 D35 3.13557 0.00036 0.01029 0.00000 0.00969 -3.13792 D36 -0.01003 0.00032 0.00947 0.00000 0.00917 -0.00086 D37 -0.58693 -0.00562 -0.33383 0.00000 -0.33241 -0.91934 D38 1.32284 -0.00474 -0.30564 0.00000 -0.29640 1.02644 D39 -1.10793 0.00575 0.52032 0.00000 0.51557 -0.59236 D40 1.02471 0.00395 0.53643 0.00000 0.53857 1.56329 D41 3.04493 0.00501 0.52407 0.00000 0.51999 -2.71826 D42 -0.91846 0.00280 -0.03960 0.00000 -0.04477 -0.96322 D43 1.18136 0.00191 -0.03270 0.00000 -0.03474 1.14662 D44 -3.09951 0.00258 -0.02730 0.00000 -0.02992 -3.12943 D45 1.06575 -0.00042 -0.01669 0.00000 -0.01791 1.04784 D46 -3.11762 -0.00131 -0.00979 0.00000 -0.00789 -3.12551 D47 -1.11530 -0.00064 -0.00439 0.00000 -0.00306 -1.11837 Item Value Threshold Converged? Maximum Force 0.014060 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.713268 0.001800 NO RMS Displacement 0.158999 0.001200 NO Predicted change in Energy=-3.842515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859608 -1.041075 0.139424 2 6 0 1.608860 -1.394491 0.643953 3 6 0 0.528137 -0.494788 0.577778 4 6 0 0.718536 0.769844 -0.005150 5 6 0 1.981187 1.112953 -0.521364 6 6 0 3.047059 0.217971 -0.446981 7 1 0 3.689331 -1.743806 0.196410 8 1 0 1.465936 -2.375743 1.093472 9 1 0 2.130568 2.089582 -0.981274 10 1 0 4.021081 0.493796 -0.846680 11 8 0 -1.648436 1.415036 0.364017 12 16 0 -2.170066 -0.164626 0.188639 13 8 0 -2.057083 -0.630886 -1.192242 14 6 0 -0.361637 1.807862 -0.105917 15 1 0 -0.493198 2.131978 -1.160135 16 1 0 -0.136557 2.695779 0.524094 17 6 0 -0.792874 -0.905704 1.137886 18 1 0 -0.884055 -0.568502 2.189083 19 1 0 -0.909956 -2.005143 1.157173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394210 0.000000 3 C 2.434408 1.407767 0.000000 4 C 2.807938 2.428653 1.405472 0.000000 5 C 2.418285 2.789958 2.429877 1.406588 0.000000 6 C 1.401501 2.420452 2.811250 2.433474 1.393775 7 H 1.088815 2.156542 3.420327 3.896753 3.405000 8 H 2.152642 1.088737 2.164116 3.414717 3.878682 9 H 3.404185 3.879730 3.417221 2.165263 1.089787 10 H 2.162695 3.406820 3.899620 3.419236 2.156468 11 O 5.138616 4.310659 2.903547 2.480949 3.748241 12 S 5.105704 4.000021 2.746040 3.042172 4.401047 13 O 5.110327 4.170593 3.136058 3.327956 4.449570 14 C 4.307325 3.834088 2.561510 1.501469 2.478773 15 H 4.795667 4.484347 3.311097 2.158170 2.751185 16 H 4.805106 4.448725 3.259511 2.172673 2.843089 17 C 3.788914 2.500242 1.492528 2.529496 3.810971 18 H 4.294117 3.047017 2.143834 3.028882 4.287590 19 H 4.021797 2.642106 2.164482 3.421042 4.571511 6 7 8 9 10 6 C 0.000000 7 H 2.162183 0.000000 8 H 3.405921 2.479425 0.000000 9 H 2.151360 4.302504 4.968443 0.000000 10 H 1.088374 2.490974 4.304324 2.477637 0.000000 11 O 4.913079 6.204685 4.959981 4.067639 5.870084 12 S 5.269610 6.068477 4.350664 4.994557 6.311553 13 O 5.227642 6.015665 4.547602 4.998187 6.190994 14 C 3.776676 5.395932 4.720286 2.656445 4.635052 15 H 4.087227 5.861353 5.407078 2.630197 4.812546 16 H 4.149448 5.869813 5.349065 2.788093 4.900377 17 C 4.303432 4.656066 2.695405 4.691384 5.391777 18 H 4.798024 5.125227 3.160529 5.119036 5.865552 19 H 4.813888 4.705827 2.405466 5.530327 5.880072 11 12 13 14 15 11 O 0.000000 12 S 1.672778 0.000000 13 O 2.602831 1.461846 0.000000 14 C 1.425132 2.692190 3.162614 0.000000 15 H 2.042455 3.147295 3.174930 1.110736 0.000000 16 H 1.987890 3.525564 4.207247 1.111743 1.811544 17 C 2.591658 1.829461 2.665192 3.016032 3.820761 18 H 2.801708 2.412202 3.579560 3.344705 4.320026 19 H 3.587767 2.431757 2.953682 4.054017 4.760186 16 17 18 19 16 H 0.000000 17 C 3.711895 0.000000 18 H 3.739849 1.107716 0.000000 19 H 4.805996 1.105824 1.769024 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 -2.910296 -0.871343 0.138574 2 6 0 -1.681408 -1.436723 -0.199069 3 6 0 -0.536372 -0.630693 -0.344037 4 6 0 -0.639873 0.756559 -0.143616 5 6 0 -1.881626 1.316159 0.207650 6 6 0 -3.011348 0.511334 0.343999 7 1 0 -3.790202 -1.503378 0.247274 8 1 0 -1.605945 -2.512008 -0.352091 9 1 0 -1.964066 2.390372 0.371680 10 1 0 -3.968422 0.954104 0.613296 11 8 0 1.775768 1.108867 -0.585958 12 16 0 2.171767 -0.390218 0.041827 13 8 0 1.998684 -0.441999 1.492466 14 6 0 0.514577 1.704756 -0.293870 15 1 0 0.651619 2.301486 0.632881 16 1 0 0.369437 2.393809 -1.154168 17 6 0 0.759158 -1.271511 -0.716319 18 1 0 0.894718 -1.249432 -1.815487 19 1 0 0.792098 -2.337640 -0.424546 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0758971 0.7572712 0.6365501 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 343.9031008722 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027600 -0.004423 0.000692 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 -0.034291 0.005757 -0.001009 Ang= -3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776491907338E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.000532217 0.000887060 -0.000443226 2 6 -0.000023821 0.000319777 -0.000127973 3 6 -0.001827405 -0.001049376 0.000620250 4 6 0.001930714 -0.000569428 0.002076688 5 6 -0.000024099 -0.000356853 0.000568738 6 6 -0.000335319 -0.001158061 0.000253286 7 1 -0.000068765 0.000080521 0.000028765 8 1 0.000031534 0.000015972 -0.000136390 9 1 -0.000105582 -0.000120709 -0.000074354 10 1 -0.000077435 -0.000059315 0.000081413 11 8 -0.002231717 0.003903884 0.000231589 12 16 0.000530242 -0.004161960 0.001277253 13 8 -0.000214065 0.000610227 -0.000109503 14 6 0.000702913 0.001543611 -0.002178172 15 1 -0.000355349 0.000424904 -0.000733569 16 1 0.000285620 -0.000200465 0.000245790 17 6 0.002011657 -0.000665167 -0.001301932 18 1 -0.000069690 0.000291220 0.000070478 19 1 0.000372783 0.000264159 -0.000349131 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161960 RMS 0.001122505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003613246 RMS 0.000725228 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01595 0.01620 0.01720 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02514 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07567 0.09835 0.10701 0.12176 0.12357 Eigenvalues --- 0.15449 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21727 0.22001 0.22683 0.23062 Eigenvalues --- 0.24277 0.24713 0.32492 0.32535 0.32887 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38365 0.39550 0.41448 Eigenvalues --- 0.43921 0.45746 0.46105 0.46439 0.50108 Eigenvalues --- 0.91979 RFO step: Lambda=-1.86778616D-04 EMin= 2.77766788D-04 Quartic linear search produced a step of -0.10527. Iteration 1 RMS(Cart)= 0.01799489 RMS(Int)= 0.00054301 Iteration 2 RMS(Cart)= 0.00027460 RMS(Int)= 0.00050112 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00050112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63468 -0.00088 0.00013 -0.00159 -0.00158 2.63310 R2 2.64845 -0.00140 -0.00040 -0.00147 -0.00206 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R4 2.66029 -0.00066 -0.00047 -0.00040 -0.00082 2.65948 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00042 0.00038 -0.00253 -0.00205 2.65391 R7 2.82047 -0.00284 -0.00134 -0.00424 -0.00603 2.81444 R8 2.65807 -0.00048 -0.00050 -0.00049 -0.00087 2.65719 R9 2.83736 0.00249 0.00001 0.00322 0.00358 2.84095 R10 2.63385 -0.00018 0.00027 -0.00085 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 3.16109 0.00361 -0.00041 0.00730 0.00703 3.16812 R14 2.69311 0.00235 0.00121 0.00110 0.00276 2.69587 R15 2.76249 -0.00011 -0.00066 0.00107 0.00041 2.76290 R16 3.45718 -0.00032 0.00057 -0.00259 -0.00236 3.45482 R17 2.09899 0.00086 -0.00013 0.00235 0.00222 2.10121 R18 2.10089 0.00004 -0.00012 0.00027 0.00014 2.10103 R19 2.09328 0.00016 -0.00013 0.00080 0.00067 2.09395 R20 2.08970 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 A1 2.09338 0.00011 0.00014 -0.00052 -0.00046 2.09292 A2 2.09565 -0.00005 -0.00017 0.00045 0.00032 2.09597 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10561 0.00008 -0.00039 0.00077 0.00054 2.10614 A5 2.08937 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.08352 0.00015 0.00039 0.00000 0.00043 2.08395 A8 2.07816 -0.00100 0.00184 -0.00553 -0.00437 2.07379 A9 2.12149 0.00085 -0.00223 0.00550 0.00392 2.12540 A10 2.08669 -0.00068 -0.00014 -0.00070 -0.00120 2.08548 A11 2.15608 0.00081 -0.00191 0.00433 0.00382 2.15990 A12 2.04039 -0.00012 0.00202 -0.00348 -0.00262 2.03777 A13 2.10628 0.00020 -0.00017 0.00083 0.00095 2.10723 A14 2.09039 -0.00016 0.00016 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09083 0.00014 0.00015 -0.00033 -0.00021 2.09062 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 2.10284 -0.00162 0.00556 -0.01724 -0.00890 2.09393 A20 1.95642 -0.00078 0.00022 -0.00442 -0.00436 1.95206 A21 1.66432 0.00129 0.00387 -0.00108 0.00419 1.66851 A22 1.87837 0.00017 -0.00002 0.00121 0.00126 1.87963 A23 2.02293 -0.00096 0.00141 -0.00823 -0.00428 2.01865 A24 1.92905 0.00050 0.00244 -0.00052 0.00144 1.93049 A25 1.94816 -0.00011 -0.00207 0.00198 -0.00079 1.94736 A26 1.86132 0.00054 -0.00419 0.00967 0.00467 1.86599 A27 1.78860 0.00003 0.00206 -0.00395 -0.00272 1.78589 A28 1.90581 0.00003 0.00019 0.00154 0.00187 1.90767 A29 1.93910 0.00004 -0.00256 0.00629 0.00400 1.94311 A30 1.92322 0.00011 0.00139 -0.00282 -0.00137 1.92185 A31 1.95409 -0.00040 0.00061 -0.00325 -0.00283 1.95126 A32 1.88296 -0.00024 0.00029 -0.00243 -0.00214 1.88081 A33 1.90931 0.00028 0.00004 0.00035 0.00024 1.90955 A34 1.85187 0.00023 0.00034 0.00162 0.00200 1.85387 D1 -0.00607 -0.00001 -0.00088 0.00339 0.00251 -0.00355 D2 3.13537 -0.00015 -0.00116 0.00270 0.00153 3.13690 D3 3.14047 0.00003 -0.00076 0.00207 0.00131 -3.14140 D4 -0.00128 -0.00010 -0.00104 0.00138 0.00032 -0.00095 D5 0.00166 0.00003 0.00030 -0.00156 -0.00125 0.00041 D6 -3.13540 0.00005 0.00041 -0.00130 -0.00089 -3.13630 D7 3.13831 -0.00001 0.00018 -0.00024 -0.00005 3.13827 D8 0.00125 0.00001 0.00029 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00051 -0.00107 -0.00059 0.00058 D10 -3.13369 -0.00030 -0.00115 0.00397 0.00278 -3.13091 D11 -3.14027 0.00010 0.00079 -0.00039 0.00039 -3.13987 D12 0.00806 -0.00016 -0.00087 0.00466 0.00377 0.01182 D13 0.00802 0.00005 0.00044 -0.00303 -0.00257 0.00546 D14 -3.12495 -0.00048 0.00254 -0.02391 -0.02125 3.13698 D15 -3.14047 0.00032 0.00211 -0.00825 -0.00607 3.13664 D16 0.00974 -0.00022 0.00422 -0.02913 -0.02476 -0.01502 D17 -2.57102 -0.00007 0.01545 -0.02810 -0.01244 -2.58346 D18 1.62620 0.00014 0.01584 -0.02726 -0.01143 1.61477 D19 -0.43047 0.00003 0.01409 -0.02540 -0.01126 -0.44173 D20 0.57745 -0.00034 0.01377 -0.02292 -0.00897 0.56849 D21 -1.50851 -0.00014 0.01416 -0.02208 -0.00796 -1.51647 D22 2.71801 -0.00024 0.01242 -0.02022 -0.00779 2.71022 D23 -0.01251 -0.00003 -0.00102 0.00488 0.00385 -0.00866 D24 3.13308 -0.00021 -0.00143 -0.00118 -0.00259 3.13049 D25 3.12102 0.00047 -0.00305 0.02443 0.02128 -3.14088 D26 -0.01657 0.00029 -0.00346 0.01837 0.01484 -0.00173 D27 -0.05978 0.00107 -0.03778 0.09083 0.05309 -0.00669 D28 -2.17964 0.00066 -0.03518 0.08442 0.04887 -2.13078 D29 1.97881 0.00035 -0.03568 0.08146 0.04602 2.02483 D30 3.09022 0.00055 -0.03570 0.07045 0.03486 3.12509 D31 0.97036 0.00014 -0.03310 0.06404 0.03065 1.00100 D32 -1.15437 -0.00017 -0.03359 0.06108 0.02780 -1.12657 D33 0.00766 0.00000 0.00066 -0.00258 -0.00194 0.00572 D34 -3.13847 -0.00003 0.00055 -0.00284 -0.00229 -3.14076 D35 -3.13792 0.00018 0.00106 0.00346 0.00449 -3.13344 D36 -0.00086 0.00015 0.00095 0.00320 0.00413 0.00327 D37 -0.91934 -0.00104 -0.03259 0.04156 0.00907 -0.91026 D38 1.02644 -0.00044 -0.03068 0.04125 0.01131 1.03775 D39 -0.59236 0.00018 0.05107 -0.09275 -0.04209 -0.63445 D40 1.56329 0.00060 0.05191 -0.09149 -0.03949 1.52379 D41 -2.71826 0.00084 0.05136 -0.08780 -0.03681 -2.75508 D42 -0.96322 0.00002 -0.00330 0.01756 0.01382 -0.94940 D43 1.14662 0.00002 -0.00296 0.01634 0.01318 1.15980 D44 -3.12943 0.00030 -0.00238 0.01713 0.01451 -3.11492 D45 1.04784 -0.00027 -0.00149 0.01268 0.01110 1.05894 D46 -3.12551 -0.00027 -0.00115 0.01146 0.01046 -3.11505 D47 -1.11837 0.00001 -0.00057 0.01224 0.01179 -1.10658 Item Value Threshold Converged? Maximum Force 0.003613 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.084958 0.001800 NO RMS Displacement 0.017977 0.001200 NO Predicted change in Energy=-9.298618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859191 -1.041409 0.139922 2 6 0 1.607626 -1.395527 0.639599 3 6 0 0.528206 -0.494730 0.576313 4 6 0 0.720372 0.772329 0.001910 5 6 0 1.985307 1.117392 -0.506089 6 6 0 3.049665 0.220789 -0.436037 7 1 0 3.687615 -1.745769 0.193630 8 1 0 1.462552 -2.379370 1.082616 9 1 0 2.135912 2.095630 -0.961965 10 1 0 4.024918 0.497963 -0.831488 11 8 0 -1.642388 1.424441 0.382460 12 16 0 -2.172287 -0.156683 0.209542 13 8 0 -2.080636 -0.612646 -1.176577 14 6 0 -0.363613 1.806686 -0.121317 15 1 0 -0.508491 2.097004 -1.184836 16 1 0 -0.133441 2.713668 0.479136 17 6 0 -0.787983 -0.910991 1.135334 18 1 0 -0.872406 -0.588332 2.192020 19 1 0 -0.903676 -2.010408 1.138012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393374 0.000000 3 C 2.433678 1.407334 0.000000 4 C 2.807711 2.427647 1.404388 0.000000 5 C 2.416904 2.787473 2.427689 1.406127 0.000000 6 C 1.400413 2.418460 2.809729 2.433434 1.393435 7 H 1.088712 2.155902 3.419564 3.896422 3.403696 8 H 2.151607 1.088695 2.163612 3.413497 3.876158 9 H 3.402691 3.877147 3.414818 2.164240 1.089704 10 H 2.161533 3.404806 3.897992 3.419043 2.156290 11 O 5.138429 4.310561 2.903837 2.480464 3.747529 12 S 5.109145 4.000929 2.746171 3.045267 4.406925 13 O 5.130195 4.185054 3.145248 3.339556 4.469282 14 C 4.308870 3.836528 2.564867 1.503364 2.478024 15 H 4.790188 4.472615 3.300525 2.161766 2.763941 16 H 4.813680 4.465708 3.277352 2.173830 2.829817 17 C 3.782821 2.493887 1.489339 2.528508 3.807853 18 H 4.282663 3.035150 2.140324 3.030664 4.284369 19 H 4.011772 2.633084 2.159415 3.416414 4.564255 6 7 8 9 10 6 C 0.000000 7 H 2.161206 0.000000 8 H 3.403831 2.478438 0.000000 9 H 2.150947 4.301108 4.965818 0.000000 10 H 1.088267 2.489773 4.302158 2.477480 0.000000 11 O 4.912645 6.204419 4.959823 4.066143 5.869445 12 S 5.275230 6.071565 4.349097 5.000592 6.318042 13 O 5.250048 6.036071 4.558448 5.015984 6.215330 14 C 3.776849 5.397368 4.723071 2.652886 4.634253 15 H 4.091621 5.854432 5.391129 2.653779 4.820123 16 H 4.145377 5.879503 5.371258 2.758388 4.890709 17 C 4.298567 4.649155 2.687717 4.689093 5.386795 18 H 4.789990 5.111460 3.144936 5.118716 5.857083 19 H 4.804662 4.694875 2.395461 5.523454 5.870425 11 12 13 14 15 11 O 0.000000 12 S 1.676499 0.000000 13 O 2.602381 1.462064 0.000000 14 C 1.426593 2.689905 3.148795 0.000000 15 H 2.048042 3.129155 3.132716 1.111911 0.000000 16 H 1.987051 3.531075 4.194916 1.111818 1.813764 17 C 2.598282 1.828214 2.665501 3.024075 3.809112 18 H 2.814008 2.409612 3.578807 3.368459 4.329737 19 H 3.593709 2.430581 2.948948 4.055587 4.735253 16 17 18 19 16 H 0.000000 17 C 3.741279 0.000000 18 H 3.792525 1.108072 0.000000 19 H 4.831591 1.105491 1.770371 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 -2.912368 -0.871097 0.141883 2 6 0 -1.682729 -1.436947 -0.188712 3 6 0 -0.538037 -0.631523 -0.335552 4 6 0 -0.642218 0.755973 -0.145007 5 6 0 -1.886048 1.316415 0.195558 6 6 0 -3.015270 0.512066 0.335343 7 1 0 -3.791799 -1.503146 0.253277 8 1 0 -1.606017 -2.513179 -0.333959 9 1 0 -1.968954 2.391275 0.354484 10 1 0 -3.973458 0.955883 0.598450 11 8 0 1.770901 1.109956 -0.596950 12 16 0 2.173022 -0.391726 0.030662 13 8 0 2.019690 -0.432696 1.484086 14 6 0 0.516245 1.705765 -0.271348 15 1 0 0.662813 2.272259 0.674140 16 1 0 0.368743 2.421334 -1.109407 17 6 0 0.752332 -1.277993 -0.703188 18 1 0 0.881793 -1.271639 -1.803653 19 1 0 0.782342 -2.339198 -0.394880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0818051 0.7561902 0.6347840 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 343.8700379152 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000905 -0.000904 -0.000081 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777912563063E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.000117039 0.000211795 -0.000173812 2 6 0.000181506 -0.000351922 0.000161842 3 6 -0.000732969 -0.000680422 0.000557065 4 6 0.000918215 0.000625510 0.000427077 5 6 0.000103588 0.000104704 -0.000060500 6 6 0.000176345 -0.000360825 -0.000014634 7 1 0.000014698 -0.000036499 0.000006307 8 1 0.000023820 -0.000089581 -0.000085591 9 1 0.000023984 0.000042754 0.000024848 10 1 0.000014547 0.000039191 0.000031860 11 8 -0.001133892 0.002958244 -0.000399787 12 16 -0.000028363 -0.003186247 0.001149228 13 8 -0.000064535 0.000626163 -0.000072404 14 6 0.000370272 0.000751534 -0.001042328 15 1 -0.000218930 -0.000018529 0.000060288 16 1 0.000241792 -0.000154684 -0.000000511 17 6 0.000163493 -0.000507688 -0.000618475 18 1 -0.000138089 0.000131036 0.000222250 19 1 -0.000032520 -0.000104533 -0.000172721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186247 RMS 0.000700855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625696 RMS 0.000418314 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.42D-04 DEPred=-9.30D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.6040D-01 4.1345D-01 Trust test= 1.53D+00 RLast= 1.38D-01 DXMaxT set to 2.60D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00844 0.01159 0.01614 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02516 0.04461 0.05921 0.06313 0.06744 Eigenvalues --- 0.07102 0.09928 0.10723 0.12135 0.12338 Eigenvalues --- 0.14937 0.15994 0.15999 0.16003 0.16005 Eigenvalues --- 0.19915 0.21150 0.22000 0.22701 0.22959 Eigenvalues --- 0.24432 0.24701 0.31947 0.32499 0.32651 Eigenvalues --- 0.33169 0.33300 0.33810 0.34867 0.34936 Eigenvalues --- 0.34998 0.35039 0.37173 0.39709 0.41558 Eigenvalues --- 0.42612 0.44727 0.45814 0.46172 0.54819 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.54371071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97769 -0.97769 Iteration 1 RMS(Cart)= 0.04003107 RMS(Int)= 0.00106056 Iteration 2 RMS(Cart)= 0.00127177 RMS(Int)= 0.00033030 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00033030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00155 0.00171 0.00024 2.63334 R2 2.64640 -0.00010 -0.00201 0.00149 -0.00039 2.64601 R3 2.05737 0.00004 -0.00019 0.00037 0.00018 2.05755 R4 2.65948 0.00048 -0.00080 0.00323 0.00238 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65391 0.00132 -0.00200 0.00229 0.00001 2.65392 R7 2.81444 -0.00014 -0.00589 0.00409 -0.00162 2.81283 R8 2.65719 0.00029 -0.00085 0.00164 0.00071 2.65790 R9 2.84095 0.00128 0.00350 0.00075 0.00392 2.84487 R10 2.63321 0.00029 -0.00063 0.00105 0.00048 2.63369 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 3.16812 0.00263 0.00688 0.00775 0.01472 3.18285 R14 2.69587 0.00130 0.00270 0.00081 0.00331 2.69918 R15 2.76290 -0.00013 0.00040 0.00012 0.00053 2.76343 R16 3.45482 -0.00019 -0.00230 -0.00306 -0.00507 3.44975 R17 2.10121 -0.00003 0.00217 -0.00113 0.00104 2.10224 R18 2.10103 -0.00008 0.00014 0.00012 0.00026 2.10129 R19 2.09395 0.00026 0.00066 0.00198 0.00263 2.09659 R20 2.08908 0.00011 -0.00061 0.00147 0.00086 2.08993 A1 2.09292 0.00015 -0.00045 0.00012 -0.00029 2.09262 A2 2.09597 -0.00009 0.00032 -0.00028 0.00002 2.09599 A3 2.09429 -0.00006 0.00014 0.00016 0.00028 2.09457 A4 2.10614 0.00002 0.00053 0.00061 0.00097 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00081 -0.00113 2.08784 A6 2.08808 0.00005 -0.00013 0.00019 0.00014 2.08822 A7 2.08395 -0.00015 0.00042 -0.00157 -0.00108 2.08287 A8 2.07379 -0.00019 -0.00427 -0.00162 -0.00525 2.06854 A9 2.12540 0.00034 0.00383 0.00317 0.00627 2.13167 A10 2.08548 -0.00025 -0.00118 0.00069 -0.00028 2.08520 A11 2.15990 0.00020 0.00373 0.00141 0.00374 2.16364 A12 2.03777 0.00005 -0.00257 -0.00214 -0.00388 2.03388 A13 2.10723 0.00010 0.00093 0.00040 0.00111 2.10834 A14 2.08951 -0.00004 -0.00086 0.00004 -0.00072 2.08879 A15 2.08644 -0.00006 -0.00006 -0.00043 -0.00041 2.08603 A16 2.09062 0.00013 -0.00020 -0.00023 -0.00041 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00045 2.09588 A18 2.09713 -0.00009 0.00035 -0.00038 -0.00004 2.09708 A19 2.09393 -0.00079 -0.00870 -0.00729 -0.01712 2.07682 A20 1.95206 -0.00077 -0.00426 -0.01038 -0.01444 1.93762 A21 1.66851 0.00082 0.00410 0.00470 0.00806 1.67658 A22 1.87963 0.00019 0.00123 0.00095 0.00218 1.88182 A23 2.01865 -0.00015 -0.00419 -0.00105 -0.00692 2.01173 A24 1.93049 0.00011 0.00141 -0.00266 -0.00100 1.92949 A25 1.94736 -0.00012 -0.00078 0.00021 -0.00005 1.94731 A26 1.86599 0.00013 0.00457 0.00131 0.00648 1.87247 A27 1.78589 -0.00003 -0.00266 0.00116 -0.00106 1.78483 A28 1.90767 0.00006 0.00182 0.00149 0.00321 1.91088 A29 1.94311 0.00000 0.00392 0.00732 0.01083 1.95393 A30 1.92185 0.00011 -0.00134 -0.00071 -0.00190 1.91995 A31 1.95126 -0.00003 -0.00277 0.00013 -0.00254 1.94872 A32 1.88081 -0.00022 -0.00210 -0.00352 -0.00564 1.87517 A33 1.90955 0.00007 0.00023 -0.00366 -0.00316 1.90639 A34 1.85387 0.00007 0.00195 -0.00010 0.00180 1.85566 D1 -0.00355 -0.00003 0.00246 0.00178 0.00422 0.00067 D2 3.13690 -0.00010 0.00149 -0.00062 0.00086 3.13776 D3 -3.14140 0.00000 0.00128 0.00044 0.00172 -3.13969 D4 -0.00095 -0.00007 0.00032 -0.00195 -0.00164 -0.00260 D5 0.00041 -0.00001 -0.00122 -0.00378 -0.00500 -0.00459 D6 -3.13630 0.00001 -0.00087 -0.00358 -0.00445 -3.14075 D7 3.13827 -0.00004 -0.00004 -0.00244 -0.00250 3.13577 D8 0.00156 -0.00003 0.00030 -0.00225 -0.00195 -0.00040 D9 0.00058 0.00003 -0.00058 0.00296 0.00241 0.00299 D10 -3.13091 -0.00016 0.00272 0.00478 0.00744 -3.12347 D11 -3.13987 0.00010 0.00039 0.00535 0.00577 -3.13410 D12 0.01182 -0.00009 0.00368 0.00718 0.01080 0.02262 D13 0.00546 0.00001 -0.00251 -0.00565 -0.00817 -0.00271 D14 3.13698 -0.00025 -0.02078 -0.01089 -0.03186 3.10513 D15 3.13664 0.00020 -0.00594 -0.00756 -0.01346 3.12318 D16 -0.01502 -0.00006 -0.02421 -0.01280 -0.03714 -0.05216 D17 -2.58346 -0.00012 -0.01216 -0.02396 -0.03633 -2.61979 D18 1.61477 0.00008 -0.01117 -0.02378 -0.03496 1.57981 D19 -0.44173 -0.00006 -0.01101 -0.02328 -0.03439 -0.47612 D20 0.56849 -0.00032 -0.00877 -0.02206 -0.03111 0.53737 D21 -1.51647 -0.00012 -0.00778 -0.02188 -0.02974 -1.54621 D22 2.71022 -0.00026 -0.00761 -0.02139 -0.02917 2.68105 D23 -0.00866 -0.00005 0.00376 0.00369 0.00746 -0.00120 D24 3.13049 -0.00004 -0.00253 0.00494 0.00241 3.13290 D25 -3.14088 0.00019 0.02081 0.00855 0.02937 -3.11151 D26 -0.00173 0.00020 0.01451 0.00980 0.02433 0.02260 D27 -0.00669 0.00057 0.05190 0.04846 0.10045 0.09376 D28 -2.13078 0.00042 0.04778 0.04960 0.09773 -2.03305 D29 2.02483 0.00035 0.04500 0.04942 0.09437 2.11920 D30 3.12509 0.00032 0.03409 0.04336 0.07742 -3.08067 D31 1.00100 0.00017 0.02996 0.04451 0.07470 1.07570 D32 -1.12657 0.00010 0.02718 0.04433 0.07134 -1.05523 D33 0.00572 0.00005 -0.00189 0.00104 -0.00084 0.00487 D34 -3.14076 0.00003 -0.00224 0.00085 -0.00139 3.14103 D35 -3.13344 0.00005 0.00439 -0.00021 0.00419 -3.12924 D36 0.00327 0.00003 0.00404 -0.00040 0.00364 0.00692 D37 -0.91026 -0.00071 0.00887 0.00837 0.01719 -0.89307 D38 1.03775 -0.00032 0.01106 0.00890 0.01950 1.05725 D39 -0.63445 0.00026 -0.04115 -0.04181 -0.08250 -0.71695 D40 1.52379 0.00041 -0.03861 -0.04497 -0.08352 1.44027 D41 -2.75508 0.00051 -0.03599 -0.04231 -0.07792 -2.83300 D42 -0.94940 0.00023 0.01351 0.02253 0.03609 -0.91331 D43 1.15980 0.00023 0.01289 0.02382 0.03663 1.19643 D44 -3.11492 0.00023 0.01418 0.01991 0.03411 -3.08082 D45 1.05894 -0.00023 0.01085 0.01343 0.02427 1.08321 D46 -3.11505 -0.00024 0.01023 0.01472 0.02481 -3.09024 D47 -1.10658 -0.00023 0.01152 0.01081 0.02228 -1.08430 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.186664 0.001800 NO RMS Displacement 0.039945 0.001200 NO Predicted change in Energy=-1.000143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864386 -1.039537 0.144268 2 6 0 1.609486 -1.398506 0.632343 3 6 0 0.528598 -0.497369 0.570995 4 6 0 0.723777 0.773993 0.007200 5 6 0 1.994293 1.126111 -0.482751 6 6 0 3.059314 0.229820 -0.413692 7 1 0 3.692223 -1.744930 0.195318 8 1 0 1.461991 -2.388100 1.062065 9 1 0 2.147484 2.108837 -0.928333 10 1 0 4.037908 0.513068 -0.796502 11 8 0 -1.624964 1.446333 0.423496 12 16 0 -2.182645 -0.134441 0.259238 13 8 0 -2.140369 -0.562962 -1.138268 14 6 0 -0.366464 1.799822 -0.152176 15 1 0 -0.544585 2.016383 -1.228717 16 1 0 -0.120117 2.744366 0.380358 17 6 0 -0.784329 -0.923398 1.128045 18 1 0 -0.853549 -0.637433 2.197786 19 1 0 -0.905995 -2.022021 1.091512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393503 0.000000 3 C 2.435559 1.408591 0.000000 4 C 2.808894 2.427970 1.404394 0.000000 5 C 2.416660 2.786611 2.427824 1.406502 0.000000 6 C 1.400208 2.418189 2.811216 2.434750 1.393691 7 H 1.088807 2.156107 3.421413 3.897697 3.403766 8 H 2.151206 1.088904 2.165002 3.414166 3.875497 9 H 3.402452 3.876417 3.414833 2.164248 1.089845 10 H 2.161662 3.404842 3.899524 3.420159 2.156531 11 O 5.139239 4.312585 2.904748 2.478291 3.744709 12 S 5.128834 4.014639 2.753134 3.055497 4.425647 13 O 5.188409 4.230202 3.170058 3.361975 4.514210 14 C 4.311407 3.840462 2.569280 1.505440 2.477164 15 H 4.779625 4.445788 3.272558 2.163276 2.791944 16 H 4.825030 4.496488 3.311498 2.175723 2.799006 17 C 3.780797 2.490341 1.488484 2.532156 3.809972 18 H 4.266342 3.016022 2.139253 3.046104 4.290171 19 H 4.009779 2.631968 2.157211 3.413149 4.560780 6 7 8 9 10 6 C 0.000000 7 H 2.161275 0.000000 8 H 3.403352 2.477671 0.000000 9 H 2.151044 4.301201 4.965282 0.000000 10 H 1.088311 2.490333 4.301906 2.477410 0.000000 11 O 4.911542 6.205538 4.963862 4.061738 5.867495 12 S 5.297514 6.091949 4.359688 5.019227 6.342644 13 O 5.309445 6.098740 4.598868 5.056507 6.280585 14 C 3.777466 5.399904 4.728246 2.649122 4.633507 15 H 4.104163 5.841738 5.354764 2.710353 4.842108 16 H 4.130645 5.892534 5.413870 2.694175 4.863420 17 C 4.298890 4.645903 2.682473 4.692405 5.387141 18 H 4.783560 5.089252 3.117118 5.130382 5.849425 19 H 4.802094 4.692926 2.396297 5.519737 5.868003 11 12 13 14 15 11 O 0.000000 12 S 1.684290 0.000000 13 O 2.596539 1.462342 0.000000 14 C 1.428347 2.684985 3.114781 0.000000 15 H 2.054747 3.085984 3.034424 1.112460 0.000000 16 H 1.987792 3.543476 4.162458 1.111954 1.816385 17 C 2.611260 1.825532 2.665508 3.038009 3.775462 18 H 2.843460 2.403636 3.576410 3.420495 4.345011 19 H 3.604530 2.426000 2.936742 4.055162 4.671487 16 17 18 19 16 H 0.000000 17 C 3.801671 0.000000 18 H 3.908648 1.109466 0.000000 19 H 4.882806 1.105944 1.773043 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 -2.923533 -0.869854 0.146182 2 6 0 -1.690660 -1.440553 -0.163942 3 6 0 -0.542734 -0.637748 -0.311934 4 6 0 -0.648200 0.752105 -0.140161 5 6 0 -1.897226 1.317889 0.173003 6 6 0 -3.028776 0.516399 0.312943 7 1 0 -3.803841 -1.500423 0.259941 8 1 0 -1.613188 -2.519461 -0.289105 9 1 0 -1.981286 2.395162 0.315050 10 1 0 -3.989978 0.965239 0.555954 11 8 0 1.755697 1.110695 -0.624535 12 16 0 2.181086 -0.392513 0.004943 13 8 0 2.072890 -0.400109 1.463257 14 6 0 0.516809 1.701419 -0.229094 15 1 0 0.687208 2.203249 0.749015 16 1 0 0.359072 2.469484 -1.017535 17 6 0 0.744159 -1.296316 -0.666584 18 1 0 0.860342 -1.333287 -1.769330 19 1 0 0.776570 -2.344495 -0.315329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0978176 0.7512774 0.6292474 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 343.6304883715 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003662 -0.002138 -0.000558 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779162711934E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 -0.000114144 0.000144683 0.000212635 2 6 -0.000059967 0.000119750 -0.000049142 3 6 0.000635807 -0.000576832 0.000418754 4 6 0.000380064 0.000757386 -0.000956042 5 6 0.000132006 -0.000198452 -0.000224580 6 6 -0.000083307 0.000051715 0.000051600 7 1 -0.000047480 -0.000015920 -0.000037951 8 1 -0.000004428 0.000101685 -0.000009369 9 1 0.000062619 0.000013706 0.000139746 10 1 -0.000019788 0.000022376 0.000036696 11 8 0.000127870 0.001137115 -0.000850916 12 16 -0.000127803 -0.000806165 0.000818641 13 8 0.000002249 0.000326130 -0.000263935 14 6 -0.000230175 -0.000342127 0.000548569 15 1 -0.000033144 -0.000126048 0.000516757 16 1 -0.000096585 -0.000275877 -0.000243417 17 6 -0.000637112 0.000017732 -0.000037034 18 1 0.000157609 -0.000191711 -0.000041642 19 1 -0.000044291 -0.000159148 -0.000029371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137115 RMS 0.000368696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657087 RMS 0.000190046 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 4.3794D-01 8.6634D-01 Trust test= 1.25D+00 RLast= 2.89D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00668 0.01229 0.01610 0.01741 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04424 0.05686 0.05954 0.06786 Eigenvalues --- 0.07118 0.10055 0.10782 0.12156 0.12310 Eigenvalues --- 0.14746 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19658 0.21342 0.22000 0.22726 0.23084 Eigenvalues --- 0.24532 0.24663 0.31689 0.32506 0.32751 Eigenvalues --- 0.33174 0.33449 0.34787 0.34877 0.34933 Eigenvalues --- 0.35005 0.35037 0.38000 0.41418 0.41535 Eigenvalues --- 0.42625 0.44540 0.45834 0.46280 0.55621 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.85654726D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37548 -0.44818 0.07270 Iteration 1 RMS(Cart)= 0.02630028 RMS(Int)= 0.00044670 Iteration 2 RMS(Cart)= 0.00052103 RMS(Int)= 0.00016552 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00014 0.00021 -0.00109 -0.00084 2.63250 R2 2.64601 -0.00001 0.00000 -0.00063 -0.00055 2.64546 R3 2.05755 -0.00003 0.00008 -0.00023 -0.00015 2.05739 R4 2.66185 -0.00034 0.00095 -0.00174 -0.00082 2.66103 R5 2.05773 -0.00010 0.00015 -0.00039 -0.00024 2.05749 R6 2.65392 0.00066 0.00015 -0.00037 -0.00036 2.65356 R7 2.81283 0.00059 -0.00017 0.00018 0.00008 2.81291 R8 2.65790 0.00002 0.00033 -0.00053 -0.00024 2.65766 R9 2.84487 0.00003 0.00121 -0.00038 0.00069 2.84556 R10 2.63369 -0.00017 0.00023 -0.00089 -0.00063 2.63306 R11 2.05951 -0.00004 0.00011 -0.00015 -0.00004 2.05947 R12 2.05661 -0.00002 0.00005 -0.00019 -0.00015 2.05646 R13 3.18285 0.00055 0.00502 0.00165 0.00672 3.18956 R14 2.69918 -0.00036 0.00104 -0.00195 -0.00099 2.69820 R15 2.76343 0.00016 0.00017 0.00032 0.00048 2.76391 R16 3.44975 0.00004 -0.00173 -0.00135 -0.00296 3.44679 R17 2.10224 -0.00052 0.00023 -0.00075 -0.00052 2.10172 R18 2.10129 -0.00037 0.00009 -0.00059 -0.00050 2.10079 R19 2.09659 -0.00010 0.00094 0.00007 0.00101 2.09759 R20 2.08993 0.00016 0.00037 0.00073 0.00110 2.09103 A1 2.09262 0.00013 -0.00008 0.00023 0.00017 2.09280 A2 2.09599 -0.00009 -0.00002 -0.00032 -0.00035 2.09564 A3 2.09457 -0.00004 0.00010 0.00009 0.00018 2.09475 A4 2.10712 0.00000 0.00033 0.00013 0.00037 2.10749 A5 2.08784 0.00002 -0.00039 0.00014 -0.00021 2.08763 A6 2.08822 -0.00003 0.00006 -0.00027 -0.00016 2.08806 A7 2.08287 -0.00006 -0.00044 -0.00011 -0.00052 2.08235 A8 2.06854 0.00008 -0.00165 -0.00144 -0.00274 2.06580 A9 2.13167 -0.00001 0.00207 0.00153 0.00320 2.13488 A10 2.08520 -0.00004 -0.00002 0.00017 0.00027 2.08548 A11 2.16364 -0.00033 0.00113 -0.00064 -0.00015 2.16349 A12 2.03388 0.00038 -0.00127 0.00057 -0.00023 2.03365 A13 2.10834 -0.00007 0.00035 -0.00031 -0.00008 2.10826 A14 2.08879 0.00007 -0.00021 0.00033 0.00018 2.08897 A15 2.08603 0.00000 -0.00015 0.00000 -0.00009 2.08594 A16 2.09021 0.00005 -0.00014 -0.00011 -0.00024 2.08997 A17 2.09588 0.00000 0.00018 0.00016 0.00034 2.09622 A18 2.09708 -0.00004 -0.00004 -0.00005 -0.00009 2.09699 A19 2.07682 -0.00016 -0.00578 -0.00418 -0.01050 2.06632 A20 1.93762 -0.00042 -0.00510 -0.00573 -0.01073 1.92690 A21 1.67658 0.00017 0.00272 0.00238 0.00470 1.68128 A22 1.88182 0.00014 0.00073 0.00072 0.00143 1.88324 A23 2.01173 0.00056 -0.00229 0.00043 -0.00268 2.00905 A24 1.92949 -0.00012 -0.00048 -0.00142 -0.00177 1.92772 A25 1.94731 -0.00002 0.00004 0.00108 0.00136 1.94867 A26 1.87247 -0.00021 0.00209 0.00071 0.00309 1.87557 A27 1.78483 -0.00024 -0.00020 -0.00056 -0.00054 1.78429 A28 1.91088 0.00001 0.00107 -0.00018 0.00084 1.91172 A29 1.95393 0.00004 0.00377 0.00513 0.00860 1.96253 A30 1.91995 -0.00010 -0.00061 -0.00246 -0.00300 1.91695 A31 1.94872 0.00000 -0.00075 -0.00213 -0.00280 1.94593 A32 1.87517 0.00004 -0.00196 0.00122 -0.00071 1.87446 A33 1.90639 0.00006 -0.00120 -0.00134 -0.00239 1.90400 A34 1.85566 -0.00004 0.00053 -0.00059 -0.00010 1.85556 D1 0.00067 -0.00008 0.00140 -0.00156 -0.00017 0.00050 D2 3.13776 -0.00001 0.00021 -0.00007 0.00014 3.13789 D3 -3.13969 -0.00003 0.00055 -0.00069 -0.00015 -3.13983 D4 -0.00260 0.00003 -0.00064 0.00080 0.00016 -0.00244 D5 -0.00459 0.00000 -0.00179 0.00048 -0.00131 -0.00590 D6 -3.14075 -0.00001 -0.00161 -0.00084 -0.00243 3.14000 D7 3.13577 -0.00004 -0.00094 -0.00039 -0.00133 3.13443 D8 -0.00040 -0.00005 -0.00076 -0.00171 -0.00246 -0.00286 D9 0.00299 0.00007 0.00095 0.00166 0.00262 0.00562 D10 -3.12347 0.00003 0.00259 0.00328 0.00585 -3.11763 D11 -3.13410 0.00001 0.00214 0.00016 0.00232 -3.13178 D12 0.02262 -0.00003 0.00378 0.00178 0.00554 0.02816 D13 -0.00271 -0.00001 -0.00288 -0.00069 -0.00357 -0.00629 D14 3.10513 0.00006 -0.01042 0.00310 -0.00737 3.09776 D15 3.12318 0.00004 -0.00461 -0.00239 -0.00698 3.11620 D16 -0.05216 0.00011 -0.01215 0.00139 -0.01078 -0.06294 D17 -2.61979 -0.00017 -0.01274 -0.01960 -0.03243 -2.65222 D18 1.57981 -0.00018 -0.01230 -0.02279 -0.03507 1.54474 D19 -0.47612 -0.00006 -0.01209 -0.01916 -0.03131 -0.50743 D20 0.53737 -0.00022 -0.01103 -0.01792 -0.02906 0.50831 D21 -1.54621 -0.00022 -0.01059 -0.02111 -0.03171 -1.57792 D22 2.68105 -0.00011 -0.01039 -0.01748 -0.02795 2.65310 D23 -0.00120 -0.00006 0.00252 -0.00038 0.00214 0.00094 D24 3.13290 0.00008 0.00109 0.00266 0.00375 3.13665 D25 -3.11151 -0.00011 0.00948 -0.00386 0.00566 -3.10585 D26 0.02260 0.00003 0.00806 -0.00082 0.00726 0.02986 D27 0.09376 0.00007 0.03386 0.01947 0.05336 0.14713 D28 -2.03305 0.00004 0.03314 0.01933 0.05262 -1.98043 D29 2.11920 0.00013 0.03209 0.01981 0.05185 2.17105 D30 -3.08067 0.00013 0.02654 0.02314 0.04968 -3.03099 D31 1.07570 0.00009 0.02582 0.02300 0.04893 1.12463 D32 -1.05523 0.00018 0.02477 0.02348 0.04816 -1.00707 D33 0.00487 0.00006 -0.00018 0.00048 0.00032 0.00520 D34 3.14103 0.00008 -0.00036 0.00180 0.00145 -3.14071 D35 -3.12924 -0.00008 0.00125 -0.00255 -0.00129 -3.13053 D36 0.00692 -0.00007 0.00107 -0.00123 -0.00016 0.00676 D37 -0.89307 -0.00037 0.00580 0.00205 0.00780 -0.88527 D38 1.05725 -0.00025 0.00650 0.00241 0.00861 1.06586 D39 -0.71695 0.00012 -0.02792 -0.01917 -0.04689 -0.76385 D40 1.44027 0.00018 -0.02849 -0.02017 -0.04865 1.39162 D41 -2.83300 0.00000 -0.02658 -0.02035 -0.04676 -2.87976 D42 -0.91331 0.00022 0.01255 0.01443 0.02701 -0.88629 D43 1.19643 0.00015 0.01280 0.01529 0.02807 1.22450 D44 -3.08082 0.00015 0.01175 0.01457 0.02636 -3.05446 D45 1.08321 -0.00013 0.00831 0.00937 0.01766 1.10087 D46 -3.09024 -0.00020 0.00855 0.01024 0.01871 -3.07153 D47 -1.08430 -0.00020 0.00751 0.00951 0.01700 -1.06729 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.111738 0.001800 NO RMS Displacement 0.026263 0.001200 NO Predicted change in Energy=-2.703274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868743 -1.035817 0.152101 2 6 0 1.611600 -1.398624 0.630200 3 6 0 0.529442 -0.500004 0.564474 4 6 0 0.725433 0.772145 0.003209 5 6 0 1.998724 1.128831 -0.475742 6 6 0 3.065202 0.235286 -0.400596 7 1 0 3.697315 -1.739938 0.206925 8 1 0 1.463363 -2.389690 1.055936 9 1 0 2.153379 2.113617 -0.916188 10 1 0 4.046282 0.522578 -0.773685 11 8 0 -1.610336 1.460833 0.451296 12 16 0 -2.189923 -0.116466 0.293108 13 8 0 -2.183801 -0.523454 -1.111710 14 6 0 -0.367977 1.793038 -0.169079 15 1 0 -0.570178 1.967436 -1.248732 16 1 0 -0.110163 2.756876 0.321229 17 6 0 -0.782743 -0.931580 1.119110 18 1 0 -0.837920 -0.676292 2.197943 19 1 0 -0.909999 -2.028738 1.052387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393060 0.000000 3 C 2.435051 1.408156 0.000000 4 C 2.807965 2.427065 1.404205 0.000000 5 C 2.415951 2.785857 2.427744 1.406374 0.000000 6 C 1.399918 2.417676 2.811065 2.434295 1.393358 7 H 1.088727 2.155427 3.420628 3.896684 3.403099 8 H 2.150577 1.088779 2.164407 3.413206 3.874615 9 H 3.401753 3.875652 3.414754 2.164225 1.089823 10 H 2.161544 3.404348 3.899296 3.419632 2.156109 11 O 5.136625 4.311539 2.904538 2.476063 3.740981 12 S 5.143461 4.026058 2.759654 3.061531 4.436965 13 O 5.233348 4.266760 3.189331 3.374206 4.541807 14 C 4.310676 3.839827 2.569339 1.505806 2.477193 15 H 4.775776 4.429548 3.253481 2.162102 2.810699 16 H 4.825661 4.508670 3.327992 2.176813 2.780844 17 C 3.778799 2.487980 1.488526 2.534267 3.811221 18 H 4.249008 2.996619 2.137516 3.059232 4.295766 19 H 4.009401 2.633201 2.155708 3.408864 4.556982 6 7 8 9 10 6 C 0.000000 7 H 2.161055 0.000000 8 H 3.402627 2.476598 0.000000 9 H 2.150671 4.300583 4.964391 0.000000 10 H 1.088233 2.490453 4.301197 2.476852 0.000000 11 O 4.907987 6.202887 4.963844 4.057301 5.863295 12 S 5.312372 6.107591 4.369892 5.029905 6.358985 13 O 5.351018 6.148671 4.635012 5.079714 6.326324 14 C 3.777156 5.399064 4.727545 2.649184 4.633065 15 H 4.115297 5.837385 5.332104 2.747675 4.860555 16 H 4.118542 5.893326 5.431659 2.658685 4.844271 17 C 4.298577 4.642892 2.678632 4.694303 5.386719 18 H 4.776791 5.065950 3.088011 5.140941 5.841514 19 H 4.799914 4.693139 2.400656 5.515313 5.865874 11 12 13 14 15 11 O 0.000000 12 S 1.687844 0.000000 13 O 2.590221 1.462597 0.000000 14 C 1.427824 2.679424 3.090615 0.000000 15 H 2.056373 3.056712 2.971040 1.112183 0.000000 16 H 1.986747 3.547152 4.136889 1.111689 1.816482 17 C 2.618114 1.823964 2.665725 3.042204 3.749154 18 H 2.866131 2.402023 3.576109 3.452714 4.352074 19 H 3.609554 2.423116 2.927758 4.048671 4.623854 16 17 18 19 16 H 0.000000 17 C 3.833234 0.000000 18 H 3.979740 1.109998 0.000000 19 H 4.906773 1.106526 1.773866 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 -2.932363 -0.866616 0.144680 2 6 0 -1.697826 -1.441824 -0.148010 3 6 0 -0.547280 -0.642833 -0.292096 4 6 0 -0.651753 0.748172 -0.130905 5 6 0 -1.902905 1.318945 0.163589 6 6 0 -3.037175 0.520933 0.297955 7 1 0 -3.814510 -1.495026 0.255327 8 1 0 -1.621158 -2.521819 -0.262784 9 1 0 -1.986853 2.397684 0.293934 10 1 0 -4.000271 0.973788 0.525154 11 8 0 1.743303 1.107682 -0.646023 12 16 0 2.186797 -0.392738 -0.012878 13 8 0 2.112004 -0.372115 1.447659 14 6 0 0.517412 1.694006 -0.207733 15 1 0 0.706217 2.159860 0.784377 16 1 0 0.352254 2.489501 -0.966524 17 6 0 0.738344 -1.309852 -0.635558 18 1 0 0.841350 -1.383935 -1.738281 19 1 0 0.773042 -2.346368 -0.249773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1126280 0.7477234 0.6257154 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 343.5395865728 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003398 -0.001605 -0.000240 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779563181321E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 0.000298047 -0.000056650 0.000093326 2 6 -0.000029950 -0.000274498 0.000158771 3 6 0.000288787 -0.000206343 0.000258784 4 6 0.000141535 0.000935593 -0.000986482 5 6 -0.000001485 0.000063780 -0.000210049 6 6 0.000226265 0.000104921 0.000009457 7 1 0.000042027 -0.000040547 -0.000034514 8 1 0.000011599 -0.000003664 0.000069164 9 1 0.000019102 0.000021708 0.000065166 10 1 0.000039648 -0.000002227 -0.000020326 11 8 -0.000021266 0.000116743 -0.000525581 12 16 -0.000114391 0.000240934 0.000667791 13 8 -0.000001827 0.000016388 -0.000352305 14 6 -0.000106505 -0.000315651 0.000662988 15 1 0.000027156 0.000027758 0.000281951 16 1 -0.000104429 -0.000197032 -0.000220049 17 6 -0.000755036 -0.000082235 0.000216044 18 1 0.000105761 -0.000239012 -0.000143584 19 1 -0.000065040 -0.000109968 0.000009449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986482 RMS 0.000289618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872620 RMS 0.000180570 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -4.00D-05 DEPred=-2.70D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 7.3653D-01 5.3926D-01 Trust test= 1.48D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00376 0.01388 0.01610 0.01733 Eigenvalues --- 0.02016 0.02102 0.02119 0.02121 0.02140 Eigenvalues --- 0.02547 0.04241 0.05526 0.06004 0.06811 Eigenvalues --- 0.07159 0.10124 0.10839 0.12090 0.12300 Eigenvalues --- 0.14863 0.15989 0.16001 0.16003 0.16016 Eigenvalues --- 0.19610 0.21460 0.22000 0.22752 0.23102 Eigenvalues --- 0.24144 0.24649 0.31731 0.32567 0.32788 Eigenvalues --- 0.33193 0.33614 0.34858 0.34918 0.34997 Eigenvalues --- 0.35022 0.35620 0.38202 0.40444 0.41497 Eigenvalues --- 0.42633 0.44298 0.45841 0.46378 0.59804 Eigenvalues --- 0.92239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-6.80020862D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80077 -0.65443 -0.52111 0.37478 Iteration 1 RMS(Cart)= 0.01858860 RMS(Int)= 0.00019599 Iteration 2 RMS(Cart)= 0.00023327 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00040 -0.00004 0.00063 0.00060 2.63310 R2 2.64546 0.00030 0.00028 -0.00045 -0.00016 2.64530 R3 2.05739 0.00006 -0.00002 0.00016 0.00013 2.05753 R4 2.66103 0.00035 -0.00001 0.00035 0.00034 2.66137 R5 2.05749 0.00003 -0.00010 0.00013 0.00003 2.05753 R6 2.65356 0.00079 0.00048 0.00101 0.00148 2.65505 R7 2.81291 0.00087 0.00209 -0.00094 0.00108 2.81399 R8 2.65766 0.00022 0.00024 -0.00024 -0.00001 2.65766 R9 2.84556 -0.00008 -0.00022 0.00050 0.00036 2.84592 R10 2.63306 0.00029 -0.00019 0.00080 0.00061 2.63368 R11 2.05947 0.00000 0.00007 -0.00007 0.00000 2.05947 R12 2.05646 0.00004 -0.00003 0.00009 0.00006 2.05652 R13 3.18956 -0.00012 0.00490 -0.00112 0.00379 3.19335 R14 2.69820 -0.00016 -0.00134 0.00096 -0.00031 2.69788 R15 2.76391 0.00033 0.00031 0.00007 0.00038 2.76428 R16 3.44679 0.00013 -0.00223 -0.00056 -0.00286 3.44393 R17 2.10172 -0.00027 -0.00110 0.00056 -0.00054 2.10118 R18 2.10079 -0.00029 -0.00042 -0.00049 -0.00090 2.09989 R19 2.09759 -0.00020 0.00094 -0.00073 0.00021 2.09781 R20 2.09103 0.00012 0.00124 0.00004 0.00128 2.09232 A1 2.09280 0.00005 0.00027 -0.00025 0.00002 2.09282 A2 2.09564 -0.00001 -0.00040 0.00025 -0.00015 2.09549 A3 2.09475 -0.00004 0.00013 0.00000 0.00013 2.09488 A4 2.10749 -0.00003 0.00024 0.00010 0.00031 2.10780 A5 2.08763 0.00002 -0.00018 -0.00019 -0.00036 2.08727 A6 2.08806 0.00002 -0.00006 0.00009 0.00005 2.08811 A7 2.08235 -0.00007 -0.00073 0.00027 -0.00044 2.08191 A8 2.06580 0.00015 -0.00132 -0.00096 -0.00219 2.06361 A9 2.13488 -0.00007 0.00202 0.00068 0.00259 2.13746 A10 2.08548 -0.00001 0.00063 -0.00077 -0.00014 2.08534 A11 2.16349 -0.00039 -0.00100 0.00019 -0.00072 2.16277 A12 2.03365 0.00040 0.00023 0.00072 0.00100 2.03465 A13 2.10826 0.00001 -0.00025 0.00058 0.00032 2.10858 A14 2.08897 0.00000 0.00037 -0.00046 -0.00008 2.08889 A15 2.08594 -0.00001 -0.00011 -0.00013 -0.00023 2.08571 A16 2.08997 0.00006 -0.00018 0.00010 -0.00007 2.08989 A17 2.09622 -0.00004 0.00040 -0.00025 0.00015 2.09637 A18 2.09699 -0.00002 -0.00022 0.00015 -0.00007 2.09692 A19 2.06632 0.00013 -0.00758 0.00609 -0.00144 2.06487 A20 1.92690 -0.00017 -0.00907 -0.00099 -0.01006 1.91684 A21 1.68128 0.00005 0.00337 0.00551 0.00876 1.69004 A22 1.88324 0.00002 0.00099 0.00004 0.00103 1.88427 A23 2.00905 0.00045 -0.00155 0.00435 0.00290 2.01195 A24 1.92772 -0.00008 -0.00211 0.00156 -0.00055 1.92717 A25 1.94867 -0.00002 0.00138 -0.00248 -0.00114 1.94753 A26 1.87557 -0.00018 0.00167 -0.00220 -0.00057 1.87500 A27 1.78429 -0.00014 0.00043 -0.00053 -0.00011 1.78419 A28 1.91172 -0.00005 0.00044 -0.00104 -0.00060 1.91113 A29 1.96253 0.00003 0.00697 0.00187 0.00861 1.97114 A30 1.91695 -0.00009 -0.00216 -0.00014 -0.00228 1.91467 A31 1.94593 0.00006 -0.00155 -0.00142 -0.00288 1.94305 A32 1.87446 0.00003 -0.00059 0.00105 0.00053 1.87498 A33 1.90400 0.00003 -0.00246 -0.00088 -0.00328 1.90073 A34 1.85556 -0.00007 -0.00057 -0.00054 -0.00114 1.85442 D1 0.00050 -0.00004 -0.00046 -0.00069 -0.00116 -0.00066 D2 3.13789 0.00002 -0.00034 -0.00037 -0.00071 3.13718 D3 -3.13983 -0.00001 -0.00036 -0.00004 -0.00040 -3.14023 D4 -0.00244 0.00005 -0.00023 0.00029 0.00005 -0.00238 D5 -0.00590 0.00001 -0.00131 0.00179 0.00048 -0.00542 D6 3.14000 0.00001 -0.00227 0.00178 -0.00048 3.13952 D7 3.13443 -0.00002 -0.00142 0.00113 -0.00029 3.13414 D8 -0.00286 -0.00002 -0.00237 0.00113 -0.00124 -0.00410 D9 0.00562 0.00003 0.00268 -0.00186 0.00081 0.00643 D10 -3.11763 0.00004 0.00473 -0.00125 0.00348 -3.11414 D11 -3.13178 -0.00003 0.00255 -0.00219 0.00036 -3.13142 D12 0.02816 -0.00002 0.00461 -0.00158 0.00303 0.03120 D13 -0.00629 0.00001 -0.00309 0.00330 0.00021 -0.00608 D14 3.09776 0.00011 -0.00260 0.00799 0.00543 3.10319 D15 3.11620 0.00000 -0.00529 0.00265 -0.00264 3.11356 D16 -0.06294 0.00009 -0.00479 0.00733 0.00259 -0.06035 D17 -2.65222 -0.00017 -0.02662 -0.00369 -0.03031 -2.68253 D18 1.54474 -0.00017 -0.02892 -0.00614 -0.03502 1.50972 D19 -0.50743 -0.00006 -0.02588 -0.00452 -0.03042 -0.53785 D20 0.50831 -0.00016 -0.02447 -0.00306 -0.02751 0.48080 D21 -1.57792 -0.00015 -0.02676 -0.00550 -0.03222 -1.61014 D22 2.65310 -0.00005 -0.02373 -0.00389 -0.02762 2.62548 D23 0.00094 -0.00004 0.00136 -0.00224 -0.00088 0.00005 D24 3.13665 0.00004 0.00432 -0.00303 0.00129 3.13794 D25 -3.10585 -0.00011 0.00085 -0.00658 -0.00570 -3.11155 D26 0.02986 -0.00003 0.00381 -0.00737 -0.00353 0.02633 D27 0.14713 -0.00006 0.03753 -0.01773 0.01980 0.16693 D28 -1.98043 -0.00009 0.03812 -0.01922 0.01886 -1.96157 D29 2.17105 0.00005 0.03808 -0.01727 0.02079 2.19184 D30 -3.03099 0.00002 0.03804 -0.01320 0.02487 -3.00613 D31 1.12463 -0.00001 0.03863 -0.01469 0.02393 1.14857 D32 -1.00707 0.00013 0.03859 -0.01274 0.02586 -0.98121 D33 0.00520 0.00003 0.00086 -0.00032 0.00055 0.00574 D34 -3.14071 0.00003 0.00182 -0.00031 0.00150 -3.13920 D35 -3.13053 -0.00005 -0.00210 0.00047 -0.00162 -3.13215 D36 0.00676 -0.00006 -0.00114 0.00047 -0.00066 0.00609 D37 -0.88527 -0.00013 0.00536 -0.02098 -0.01562 -0.90089 D38 1.06586 -0.00013 0.00551 -0.01875 -0.01335 1.05251 D39 -0.76385 0.00003 -0.03385 0.02414 -0.00979 -0.77364 D40 1.39162 0.00010 -0.03638 0.02746 -0.00895 1.38267 D41 -2.87976 -0.00009 -0.03505 0.02520 -0.00988 -2.88964 D42 -0.88629 0.00018 0.02173 0.00690 0.02868 -0.85762 D43 1.22450 0.00011 0.02290 0.00858 0.03150 1.25599 D44 -3.05446 0.00006 0.02066 0.00806 0.02878 -3.02567 D45 1.10087 0.00003 0.01353 0.00805 0.02158 1.12245 D46 -3.07153 -0.00005 0.01469 0.00973 0.02440 -3.04712 D47 -1.06729 -0.00010 0.01246 0.00921 0.02169 -1.04561 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.081258 0.001800 NO RMS Displacement 0.018573 0.001200 NO Predicted change in Energy=-1.888528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874211 -1.031900 0.161480 2 6 0 1.614654 -1.397512 0.631947 3 6 0 0.530155 -0.502069 0.558103 4 6 0 0.726462 0.770157 -0.004837 5 6 0 2.001743 1.128836 -0.476946 6 6 0 3.070574 0.238394 -0.392889 7 1 0 3.704324 -1.733751 0.223090 8 1 0 1.466753 -2.388348 1.058380 9 1 0 2.156933 2.113559 -0.917342 10 1 0 4.053385 0.528105 -0.759588 11 8 0 -1.604319 1.472621 0.460239 12 16 0 -2.197293 -0.103615 0.320793 13 8 0 -2.226801 -0.499874 -1.087000 14 6 0 -0.367949 1.789898 -0.179239 15 1 0 -0.582316 1.948105 -1.258746 16 1 0 -0.101441 2.760262 0.292100 17 6 0 -0.782353 -0.938153 1.109982 18 1 0 -0.825828 -0.711178 2.195771 19 1 0 -0.914453 -2.033501 1.016889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.435698 1.408336 0.000000 4 C 2.808539 2.427584 1.404990 0.000000 5 C 2.416105 2.786021 2.428322 1.406371 0.000000 6 C 1.399832 2.417887 2.811832 2.434793 1.393683 7 H 1.088798 2.155677 3.421202 3.897328 3.403416 8 H 2.150655 1.088795 2.164611 3.413885 3.874793 9 H 3.401802 3.875820 3.415385 2.164172 1.089822 10 H 2.161581 3.404670 3.900092 3.420037 2.156385 11 O 5.139952 4.316125 2.909460 2.478365 3.741683 12 S 5.158220 4.037564 2.766596 3.068852 4.448283 13 O 5.278453 4.303174 3.210479 3.392023 4.572247 14 C 4.311639 3.840354 2.569704 1.505996 2.478119 15 H 4.779650 4.426574 3.246828 2.161655 2.821308 16 H 4.822038 4.510827 3.333538 2.175802 2.770626 17 C 3.778744 2.487001 1.489100 2.537256 3.813394 18 H 4.234559 2.978683 2.136440 3.073538 4.303978 19 H 4.011097 2.636104 2.154683 3.405440 4.553692 6 7 8 9 10 6 C 0.000000 7 H 2.161117 0.000000 8 H 3.402675 2.476476 0.000000 9 H 2.150822 4.300791 4.964574 0.000000 10 H 1.088264 2.490682 4.301322 2.476909 0.000000 11 O 4.909763 6.206348 4.969540 4.056544 5.864273 12 S 5.326981 6.123395 4.380555 5.040647 6.374736 13 O 5.393423 6.198147 4.670259 5.106460 6.372179 14 C 3.778393 5.400128 4.728168 2.650392 4.634341 15 H 4.125098 5.841849 5.326592 2.765397 4.873939 16 H 4.109831 5.889377 5.436414 2.642201 4.832303 17 C 4.299760 4.642179 2.676604 4.697062 5.387910 18 H 4.773343 5.045732 3.059818 5.154365 5.837525 19 H 4.798897 4.696069 2.407857 5.511149 5.864905 11 12 13 14 15 11 O 0.000000 12 S 1.689847 0.000000 13 O 2.583054 1.462796 0.000000 14 C 1.427658 2.679911 3.085842 0.000000 15 H 2.055599 3.051663 2.954053 1.111899 0.000000 16 H 1.986185 3.548973 4.128869 1.111212 1.815478 17 C 2.628616 1.822451 2.665567 3.045666 3.739168 18 H 2.896049 2.401165 3.575466 3.479326 4.366323 19 H 3.616443 2.419646 2.915581 4.043237 4.598045 16 17 18 19 16 H 0.000000 17 C 3.848486 0.000000 18 H 4.024872 1.110111 0.000000 19 H 4.915940 1.107206 1.773740 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 -2.941687 -0.865086 0.140704 2 6 0 -1.704994 -1.443103 -0.138549 3 6 0 -0.551850 -0.646337 -0.275775 4 6 0 -0.656128 0.746124 -0.120292 5 6 0 -1.909108 1.319153 0.161770 6 6 0 -3.045955 0.523004 0.288565 7 1 0 -3.825582 -1.492131 0.245697 8 1 0 -1.629066 -2.523675 -0.248435 9 1 0 -1.993177 2.398555 0.286415 10 1 0 -4.010545 0.978124 0.504784 11 8 0 1.736725 1.110036 -0.653315 12 16 0 2.192063 -0.392900 -0.029269 13 8 0 2.150903 -0.356268 1.432489 14 6 0 0.514595 1.690311 -0.197367 15 1 0 0.712626 2.144752 0.797915 16 1 0 0.342697 2.494485 -0.944728 17 6 0 0.733872 -1.319365 -0.609499 18 1 0 0.825028 -1.427303 -1.710583 19 1 0 0.771506 -2.344754 -0.193489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1232600 0.7436529 0.6216412 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 343.3272816732 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002062 -0.001449 -0.000313 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779770881228E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 0.000073504 -0.000084256 0.000017606 2 6 -0.000029977 -0.000054271 0.000037238 3 6 0.000301820 0.000312044 -0.000050544 4 6 -0.000203565 0.000245607 -0.000226496 5 6 -0.000056320 -0.000061979 -0.000075333 6 6 0.000003627 0.000142749 0.000027206 7 1 0.000011031 -0.000000875 -0.000005936 8 1 0.000018891 0.000024452 0.000079624 9 1 0.000002120 0.000002500 0.000015491 10 1 0.000004763 -0.000011686 -0.000038313 11 8 0.000309937 -0.000949438 0.000221042 12 16 0.000026556 0.001487844 0.000009298 13 8 0.000006610 -0.000417810 -0.000303994 14 6 -0.000101935 -0.000427780 0.000232550 15 1 0.000061764 0.000047383 0.000020777 16 1 -0.000130497 0.000047852 -0.000067236 17 6 -0.000307735 -0.000084596 0.000242152 18 1 0.000032604 -0.000170062 -0.000143363 19 1 -0.000023198 -0.000047678 0.000008229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001487844 RMS 0.000278619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887468 RMS 0.000145130 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.08D-05 DEPred=-1.89D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 9.0692D-01 3.5492D-01 Trust test= 1.10D+00 RLast= 1.18D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00471 0.01493 0.01613 0.01772 Eigenvalues --- 0.02015 0.02112 0.02120 0.02123 0.02133 Eigenvalues --- 0.02520 0.04347 0.05817 0.06548 0.06965 Eigenvalues --- 0.07268 0.10177 0.10898 0.12066 0.12338 Eigenvalues --- 0.15473 0.15996 0.16002 0.16004 0.16018 Eigenvalues --- 0.19689 0.21495 0.22001 0.22761 0.22905 Eigenvalues --- 0.24032 0.24652 0.32205 0.32581 0.32859 Eigenvalues --- 0.33192 0.33600 0.34858 0.34923 0.34998 Eigenvalues --- 0.35021 0.36739 0.38201 0.39899 0.41583 Eigenvalues --- 0.43596 0.44768 0.45849 0.46414 0.57365 Eigenvalues --- 0.92213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.00581921D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39397 1.60942 -0.93507 -0.45206 0.38374 Iteration 1 RMS(Cart)= 0.02195003 RMS(Int)= 0.00033994 Iteration 2 RMS(Cart)= 0.00040666 RMS(Int)= 0.00009003 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00010 -0.00058 0.00080 0.00025 2.63334 R2 2.64530 0.00012 0.00031 0.00009 0.00045 2.64575 R3 2.05753 0.00001 -0.00015 0.00015 0.00001 2.05754 R4 2.66137 0.00007 -0.00056 0.00084 0.00026 2.66163 R5 2.05753 0.00001 -0.00020 0.00022 0.00002 2.05755 R6 2.65505 -0.00009 -0.00047 0.00026 -0.00027 2.65478 R7 2.81399 0.00039 0.00163 0.00047 0.00206 2.81605 R8 2.65766 -0.00005 0.00014 -0.00014 -0.00003 2.65763 R9 2.84592 -0.00042 -0.00063 0.00004 -0.00057 2.84535 R10 2.63368 -0.00001 -0.00073 0.00079 0.00009 2.63376 R11 2.05947 0.00000 0.00004 -0.00006 -0.00002 2.05944 R12 2.05652 0.00001 -0.00010 0.00011 0.00001 2.05653 R13 3.19335 -0.00089 0.00275 -0.00071 0.00208 3.19542 R14 2.69788 -0.00036 -0.00163 -0.00030 -0.00191 2.69597 R15 2.76428 0.00041 0.00013 0.00074 0.00088 2.76516 R16 3.44393 0.00013 -0.00068 -0.00019 -0.00091 3.44303 R17 2.10118 -0.00003 -0.00098 0.00109 0.00011 2.10129 R18 2.09989 -0.00002 0.00001 -0.00034 -0.00033 2.09956 R19 2.09781 -0.00018 0.00080 -0.00069 0.00011 2.09792 R20 2.09232 0.00005 0.00063 0.00006 0.00069 2.09300 A1 2.09282 -0.00003 0.00032 -0.00031 0.00003 2.09285 A2 2.09549 0.00002 -0.00038 0.00042 0.00003 2.09551 A3 2.09488 0.00001 0.00006 -0.00012 -0.00006 2.09482 A4 2.10780 -0.00004 0.00004 0.00012 0.00010 2.10790 A5 2.08727 0.00002 0.00009 -0.00018 -0.00007 2.08721 A6 2.08811 0.00002 -0.00013 0.00007 -0.00003 2.08807 A7 2.08191 0.00002 -0.00049 -0.00002 -0.00047 2.08144 A8 2.06361 0.00008 -0.00010 -0.00148 -0.00134 2.06227 A9 2.13746 -0.00010 0.00057 0.00146 0.00176 2.13923 A10 2.08534 0.00005 0.00080 -0.00013 0.00073 2.08608 A11 2.16277 -0.00012 -0.00092 -0.00099 -0.00207 2.16070 A12 2.03465 0.00007 -0.00010 0.00113 0.00130 2.03595 A13 2.10858 0.00000 -0.00056 0.00033 -0.00029 2.10829 A14 2.08889 0.00000 0.00051 -0.00049 0.00006 2.08895 A15 2.08571 0.00000 0.00004 0.00015 0.00023 2.08594 A16 2.08989 0.00000 -0.00015 0.00003 -0.00011 2.08978 A17 2.09637 0.00000 0.00034 -0.00036 -0.00002 2.09635 A18 2.09692 0.00000 -0.00019 0.00033 0.00013 2.09705 A19 2.06487 0.00021 -0.00741 -0.00335 -0.01098 2.05389 A20 1.91684 0.00027 -0.00398 -0.00018 -0.00411 1.91272 A21 1.69004 -0.00012 -0.00165 0.00040 -0.00152 1.68852 A22 1.88427 -0.00017 0.00047 -0.00036 0.00004 1.88431 A23 2.01195 0.00015 -0.00327 -0.00224 -0.00578 2.00617 A24 1.92717 0.00000 -0.00207 0.00065 -0.00132 1.92585 A25 1.94753 0.00004 0.00235 0.00062 0.00302 1.95055 A26 1.87500 -0.00006 0.00210 0.00341 0.00558 1.88058 A27 1.78419 -0.00007 0.00050 -0.00111 -0.00050 1.78368 A28 1.91113 -0.00007 0.00071 -0.00141 -0.00072 1.91041 A29 1.97114 -0.00008 0.00261 0.00328 0.00552 1.97665 A30 1.91467 -0.00003 -0.00123 -0.00120 -0.00237 1.91230 A31 1.94305 0.00009 -0.00015 -0.00166 -0.00169 1.94136 A32 1.87498 0.00006 -0.00060 0.00051 0.00002 1.87500 A33 1.90073 0.00003 -0.00072 -0.00038 -0.00098 1.89974 A34 1.85442 -0.00006 -0.00006 -0.00071 -0.00082 1.85360 D1 -0.00066 0.00001 -0.00015 0.00053 0.00038 -0.00028 D2 3.13718 0.00004 0.00004 0.00085 0.00089 3.13807 D3 -3.14023 0.00000 -0.00029 0.00095 0.00065 -3.13958 D4 -0.00238 0.00003 -0.00011 0.00126 0.00116 -0.00122 D5 -0.00542 0.00001 -0.00147 0.00152 0.00005 -0.00537 D6 3.13952 0.00001 -0.00211 0.00176 -0.00035 3.13917 D7 3.13414 0.00001 -0.00132 0.00110 -0.00022 3.13392 D8 -0.00410 0.00002 -0.00197 0.00134 -0.00062 -0.00472 D9 0.00643 -0.00002 0.00253 -0.00290 -0.00037 0.00606 D10 -3.11414 0.00001 0.00320 -0.00127 0.00194 -3.11220 D11 -3.13142 -0.00005 0.00235 -0.00322 -0.00087 -3.13229 D12 0.03120 -0.00003 0.00301 -0.00159 0.00143 0.03263 D13 -0.00608 0.00002 -0.00328 0.00321 -0.00008 -0.00616 D14 3.10319 0.00006 -0.00471 0.00329 -0.00137 3.10182 D15 3.11356 0.00000 -0.00400 0.00147 -0.00253 3.11103 D16 -0.06035 0.00004 -0.00542 0.00154 -0.00383 -0.06418 D17 -2.68253 -0.00007 -0.01188 -0.01742 -0.02932 -2.71184 D18 1.50972 -0.00007 -0.01197 -0.01939 -0.03131 1.47841 D19 -0.53785 -0.00003 -0.01101 -0.01676 -0.02781 -0.56566 D20 0.48080 -0.00004 -0.01118 -0.01571 -0.02690 0.45390 D21 -1.61014 -0.00004 -0.01127 -0.01768 -0.02890 -1.63904 D22 2.62548 0.00000 -0.01031 -0.01505 -0.02539 2.60008 D23 0.00005 -0.00001 0.00171 -0.00120 0.00051 0.00056 D24 3.13794 0.00001 0.00414 -0.00278 0.00135 3.13928 D25 -3.11155 -0.00004 0.00297 -0.00124 0.00178 -3.10977 D26 0.02633 -0.00003 0.00539 -0.00282 0.00261 0.02894 D27 0.16693 -0.00010 0.02804 0.01770 0.04572 0.21265 D28 -1.96157 -0.00013 0.02929 0.01430 0.04359 -1.91798 D29 2.19184 -0.00007 0.02821 0.01521 0.04336 2.23520 D30 -3.00613 -0.00006 0.02669 0.01776 0.04445 -2.96167 D31 1.14857 -0.00008 0.02794 0.01435 0.04232 1.19089 D32 -0.98121 -0.00002 0.02686 0.01526 0.04209 -0.93912 D33 0.00574 0.00000 0.00068 -0.00118 -0.00050 0.00525 D34 -3.13920 -0.00001 0.00133 -0.00142 -0.00009 -3.13930 D35 -3.13215 -0.00002 -0.00174 0.00040 -0.00133 -3.13348 D36 0.00609 -0.00003 -0.00109 0.00016 -0.00093 0.00516 D37 -0.90089 0.00030 0.01498 0.00645 0.02135 -0.87955 D38 1.05251 0.00013 0.01373 0.00617 0.01961 1.07212 D39 -0.77364 -0.00017 -0.03060 -0.02043 -0.05109 -0.82473 D40 1.38267 -0.00011 -0.03394 -0.01848 -0.05249 1.33018 D41 -2.88964 -0.00024 -0.03212 -0.01923 -0.05135 -2.94100 D42 -0.85762 0.00001 0.00689 0.01130 0.01825 -0.83936 D43 1.25599 -0.00004 0.00652 0.01219 0.01874 1.27473 D44 -3.02567 -0.00006 0.00577 0.01143 0.01729 -3.00838 D45 1.12245 0.00021 0.00204 0.01117 0.01319 1.13563 D46 -3.04712 0.00015 0.00167 0.01206 0.01367 -3.03345 D47 -1.04561 0.00013 0.00092 0.01130 0.01222 -1.03338 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.092748 0.001800 NO RMS Displacement 0.021961 0.001200 NO Predicted change in Energy=-1.873194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878716 -1.028410 0.169355 2 6 0 1.617318 -1.396999 0.632900 3 6 0 0.530879 -0.504237 0.552768 4 6 0 0.727823 0.768229 -0.009052 5 6 0 2.004781 1.130533 -0.473757 6 6 0 3.075272 0.242578 -0.383957 7 1 0 3.710062 -1.728418 0.235254 8 1 0 1.469620 -2.387931 1.059210 9 1 0 2.160088 2.116165 -0.912043 10 1 0 4.059515 0.534652 -0.744906 11 8 0 -1.586161 1.481691 0.491732 12 16 0 -2.201585 -0.086431 0.344957 13 8 0 -2.255593 -0.462024 -1.068246 14 6 0 -0.369853 1.782795 -0.190361 15 1 0 -0.607938 1.906044 -1.269515 16 1 0 -0.095458 2.768337 0.243020 17 6 0 -0.783116 -0.944612 1.100636 18 1 0 -0.816614 -0.744821 2.192168 19 1 0 -0.921313 -2.037106 0.982022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.436001 1.408472 0.000000 4 C 2.808217 2.427244 1.404848 0.000000 5 C 2.416276 2.786259 2.428706 1.406356 0.000000 6 C 1.400071 2.418231 2.812316 2.434621 1.393728 7 H 1.088802 2.155815 3.421496 3.897009 3.403569 8 H 2.150742 1.088807 2.164722 3.413618 3.875045 9 H 3.402088 3.876051 3.415626 2.164188 1.089810 10 H 2.161787 3.404989 3.900579 3.419972 2.156508 11 O 5.132219 4.309184 2.903359 2.472718 3.735017 12 S 5.169877 4.047780 2.772022 3.072003 4.454752 13 O 5.311646 4.332149 3.223957 3.396496 4.586987 14 C 4.311087 3.838971 2.567893 1.505693 2.478840 15 H 4.778925 4.413733 3.229098 2.160474 2.839181 16 H 4.823529 4.520579 3.346339 2.177560 2.758111 17 C 3.779328 2.487069 1.490192 2.539324 3.815404 18 H 4.222282 2.963221 2.135709 3.085446 4.310961 19 H 4.014737 2.641262 2.154717 3.401732 4.551401 6 7 8 9 10 6 C 0.000000 7 H 2.161297 0.000000 8 H 3.403002 2.476579 0.000000 9 H 2.150992 4.301108 4.964823 0.000000 10 H 1.088268 2.490847 4.301614 2.477285 0.000000 11 O 4.902162 6.198432 4.963245 4.050621 5.856605 12 S 5.337114 6.136426 4.391447 5.045362 6.385524 13 O 5.420594 6.236338 4.702382 5.115633 6.401446 14 C 3.778708 5.399581 4.726525 2.651898 4.635157 15 H 4.137314 5.841127 5.308241 2.798912 4.892959 16 H 4.101961 5.890913 5.450021 2.616675 4.819663 17 C 4.301231 4.642401 2.675762 4.699115 5.389371 18 H 4.770551 5.028695 3.034842 5.165475 5.834389 19 H 4.799536 4.701338 2.417766 5.507465 5.865566 11 12 13 14 15 11 O 0.000000 12 S 1.690945 0.000000 13 O 2.580638 1.463260 0.000000 14 C 1.426647 2.671295 3.060378 0.000000 15 H 2.058880 3.019302 2.891889 1.111957 0.000000 16 H 1.984820 3.549065 4.101321 1.111037 1.814923 17 C 2.627278 1.821972 2.665545 3.045687 3.711407 18 H 2.905348 2.400794 3.575043 3.502126 4.365075 19 H 3.614462 2.418694 2.909430 4.033638 4.551488 16 17 18 19 16 H 0.000000 17 C 3.872256 0.000000 18 H 4.081854 1.110171 0.000000 19 H 4.931576 1.107570 1.773532 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 -2.949196 -0.861011 0.137376 2 6 0 -1.711531 -1.443615 -0.128360 3 6 0 -0.554963 -0.650541 -0.259429 4 6 0 -0.657514 0.742774 -0.111927 5 6 0 -1.911249 1.320895 0.155956 6 6 0 -3.051245 0.528315 0.277224 7 1 0 -3.835526 -1.485287 0.238308 8 1 0 -1.637637 -2.524875 -0.232842 9 1 0 -1.993518 2.401271 0.273027 10 1 0 -4.016563 0.986938 0.482534 11 8 0 1.722655 1.100523 -0.678624 12 16 0 2.196293 -0.392080 -0.040581 13 8 0 2.177438 -0.329027 1.421198 14 6 0 0.517851 1.681232 -0.182092 15 1 0 0.734803 2.104860 0.822855 16 1 0 0.341829 2.508627 -0.902395 17 6 0 0.731302 -1.330602 -0.581468 18 1 0 0.812990 -1.470731 -1.679726 19 1 0 0.771451 -2.344170 -0.136744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1363051 0.7411775 0.6196681 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 343.3165275295 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003414 -0.001132 -0.000023 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779880241889E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.000048302 0.000065443 -0.000078691 2 6 -0.000005327 0.000010960 0.000028565 3 6 -0.000044713 0.000105017 0.000126384 4 6 0.000118678 0.000217804 -0.000177929 5 6 -0.000017211 -0.000177298 -0.000006377 6 6 -0.000066062 -0.000035203 0.000099614 7 1 -0.000003929 0.000022141 0.000014925 8 1 0.000025403 0.000037146 0.000057198 9 1 -0.000006242 -0.000021801 -0.000005277 10 1 -0.000013191 -0.000020765 -0.000029908 11 8 -0.000387638 -0.000869288 0.000088004 12 16 0.000021453 0.001201421 0.000275473 13 8 -0.000020439 -0.000378459 -0.000262787 14 6 0.000336744 0.000082057 0.000048477 15 1 -0.000041487 0.000116771 -0.000039068 16 1 -0.000012665 0.000071155 -0.000043675 17 6 0.000161627 -0.000349312 0.000089038 18 1 -0.000035841 -0.000111051 -0.000136777 19 1 0.000039142 0.000033263 -0.000047190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201421 RMS 0.000236094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591901 RMS 0.000107350 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.09D-05 DEPred=-1.87D-05 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 9.0692D-01 4.9197D-01 Trust test= 5.84D-01 RLast= 1.64D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00388 0.01454 0.01612 0.01761 Eigenvalues --- 0.02011 0.02112 0.02120 0.02125 0.02127 Eigenvalues --- 0.02470 0.04285 0.05872 0.06456 0.06907 Eigenvalues --- 0.07195 0.10203 0.11007 0.12008 0.12343 Eigenvalues --- 0.15583 0.15999 0.16002 0.16007 0.16018 Eigenvalues --- 0.19670 0.21396 0.22000 0.22634 0.22774 Eigenvalues --- 0.23864 0.24680 0.32028 0.32593 0.32844 Eigenvalues --- 0.33193 0.33575 0.34850 0.34919 0.34998 Eigenvalues --- 0.35007 0.36576 0.37248 0.40328 0.41759 Eigenvalues --- 0.43741 0.45493 0.45841 0.46401 0.57237 Eigenvalues --- 0.92034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.59321447D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97936 0.22001 -0.24888 -0.04890 0.09842 Iteration 1 RMS(Cart)= 0.00500802 RMS(Int)= 0.00009566 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00009479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00008 0.00013 -0.00018 -0.00007 2.63327 R2 2.64575 -0.00013 0.00002 -0.00035 -0.00037 2.64538 R3 2.05754 -0.00002 0.00002 -0.00005 -0.00003 2.05750 R4 2.66163 -0.00006 -0.00013 -0.00009 -0.00021 2.66142 R5 2.05755 -0.00001 -0.00002 -0.00003 -0.00006 2.05749 R6 2.65478 0.00012 0.00032 0.00004 0.00043 2.65521 R7 2.81605 -0.00002 0.00033 0.00015 0.00041 2.81646 R8 2.65763 -0.00011 -0.00006 -0.00033 -0.00036 2.65727 R9 2.84535 -0.00002 -0.00034 -0.00038 -0.00063 2.84472 R10 2.63376 -0.00008 0.00010 -0.00023 -0.00014 2.63363 R11 2.05944 -0.00002 -0.00002 -0.00002 -0.00005 2.05939 R12 2.05653 -0.00001 0.00001 -0.00003 -0.00002 2.05651 R13 3.19542 -0.00059 -0.00107 -0.00085 -0.00194 3.19348 R14 2.69597 0.00034 -0.00030 0.00026 0.00003 2.69600 R15 2.76516 0.00035 -0.00002 0.00038 0.00036 2.76552 R16 3.44303 0.00020 0.00009 0.00023 0.00024 3.44326 R17 2.10129 0.00006 -0.00019 0.00018 0.00000 2.10129 R18 2.09956 0.00004 -0.00017 0.00017 -0.00001 2.09955 R19 2.09792 -0.00015 -0.00027 -0.00019 -0.00046 2.09746 R20 2.09300 -0.00003 0.00010 0.00013 0.00024 2.09324 A1 2.09285 0.00001 0.00002 -0.00004 -0.00003 2.09282 A2 2.09551 0.00000 -0.00002 0.00000 -0.00001 2.09551 A3 2.09482 -0.00001 -0.00001 0.00004 0.00004 2.09485 A4 2.10790 -0.00001 -0.00005 0.00015 0.00014 2.10804 A5 2.08721 0.00000 0.00005 -0.00018 -0.00015 2.08706 A6 2.08807 0.00001 0.00000 0.00003 0.00001 2.08808 A7 2.08144 0.00000 0.00005 -0.00019 -0.00015 2.08129 A8 2.06227 -0.00012 0.00024 -0.00122 -0.00116 2.06111 A9 2.13923 0.00012 -0.00030 0.00145 0.00134 2.14057 A10 2.08608 -0.00006 -0.00003 -0.00005 -0.00016 2.08592 A11 2.16070 -0.00009 -0.00046 -0.00013 -0.00023 2.16047 A12 2.03595 0.00015 0.00057 0.00017 0.00047 2.03642 A13 2.10829 0.00003 -0.00004 0.00018 0.00021 2.10850 A14 2.08895 -0.00002 0.00005 -0.00007 -0.00005 2.08890 A15 2.08594 -0.00001 -0.00001 -0.00011 -0.00015 2.08579 A16 2.08978 0.00003 0.00004 -0.00005 -0.00001 2.08977 A17 2.09635 -0.00002 -0.00003 0.00006 0.00003 2.09638 A18 2.09705 -0.00001 -0.00001 -0.00002 -0.00002 2.09703 A19 2.05389 0.00020 0.00214 0.00011 0.00260 2.05649 A20 1.91272 0.00019 0.00003 0.00098 0.00096 1.91368 A21 1.68852 0.00000 0.00075 0.00125 0.00220 1.69073 A22 1.88431 -0.00022 -0.00008 -0.00111 -0.00117 1.88314 A23 2.00617 -0.00010 0.00151 -0.00128 0.00072 2.00689 A24 1.92585 0.00010 0.00010 0.00070 0.00072 1.92657 A25 1.95055 0.00005 -0.00035 0.00039 -0.00011 1.95045 A26 1.88058 -0.00007 -0.00102 0.00040 -0.00079 1.87979 A27 1.78368 0.00010 0.00012 0.00023 0.00021 1.78389 A28 1.91041 -0.00009 -0.00046 -0.00048 -0.00091 1.90950 A29 1.97665 -0.00006 0.00011 0.00144 0.00167 1.97832 A30 1.91230 -0.00001 -0.00007 0.00030 0.00019 1.91248 A31 1.94136 0.00005 -0.00015 -0.00087 -0.00105 1.94031 A32 1.87500 -0.00001 0.00070 -0.00037 0.00032 1.87532 A33 1.89974 0.00006 -0.00020 -0.00044 -0.00070 1.89904 A34 1.85360 -0.00002 -0.00038 -0.00015 -0.00052 1.85308 D1 -0.00028 0.00001 -0.00065 0.00016 -0.00048 -0.00076 D2 3.13807 0.00003 -0.00025 0.00023 -0.00002 3.13805 D3 -3.13958 0.00000 -0.00025 -0.00018 -0.00043 -3.14001 D4 -0.00122 0.00002 0.00014 -0.00011 0.00003 -0.00119 D5 -0.00537 0.00000 0.00065 0.00042 0.00108 -0.00430 D6 3.13917 0.00001 0.00047 0.00065 0.00111 3.14028 D7 3.13392 0.00002 0.00026 0.00076 0.00103 3.13495 D8 -0.00472 0.00003 0.00008 0.00099 0.00106 -0.00366 D9 0.00606 -0.00003 -0.00020 -0.00121 -0.00141 0.00465 D10 -3.11220 -0.00001 -0.00037 -0.00288 -0.00324 -3.11544 D11 -3.13229 -0.00005 -0.00059 -0.00128 -0.00188 -3.13417 D12 0.03263 -0.00003 -0.00076 -0.00295 -0.00370 0.02893 D13 -0.00616 0.00003 0.00102 0.00166 0.00269 -0.00347 D14 3.10182 0.00003 0.00461 0.00134 0.00598 3.10780 D15 3.11103 0.00001 0.00120 0.00337 0.00456 3.11559 D16 -0.06418 0.00001 0.00478 0.00305 0.00785 -0.05633 D17 -2.71184 -0.00009 -0.00026 -0.00813 -0.00834 -2.72019 D18 1.47841 -0.00002 -0.00116 -0.00882 -0.00998 1.46843 D19 -0.56566 -0.00002 -0.00056 -0.00831 -0.00884 -0.57450 D20 0.45390 -0.00007 -0.00043 -0.00984 -0.01021 0.44369 D21 -1.63904 -0.00001 -0.00133 -0.01053 -0.01185 -1.65088 D22 2.60008 -0.00001 -0.00073 -0.01001 -0.01070 2.58938 D23 0.00056 -0.00001 -0.00103 -0.00110 -0.00212 -0.00156 D24 3.13928 -0.00002 -0.00019 -0.00090 -0.00109 3.13819 D25 -3.10977 -0.00001 -0.00434 -0.00080 -0.00517 -3.11494 D26 0.02894 -0.00002 -0.00351 -0.00060 -0.00413 0.02481 D27 0.21265 -0.00013 -0.00952 0.00511 -0.00441 0.20823 D28 -1.91798 -0.00005 -0.00936 0.00498 -0.00446 -1.92244 D29 2.23520 -0.00004 -0.00860 0.00483 -0.00374 2.23146 D30 -2.96167 -0.00013 -0.00604 0.00480 -0.00122 -2.96290 D31 1.19089 -0.00004 -0.00588 0.00467 -0.00127 1.18961 D32 -0.93912 -0.00004 -0.00512 0.00452 -0.00055 -0.93967 D33 0.00525 -0.00001 0.00019 0.00005 0.00023 0.00548 D34 -3.13930 -0.00002 0.00037 -0.00017 0.00019 -3.13911 D35 -3.13348 0.00000 -0.00064 -0.00015 -0.00081 -3.13428 D36 0.00516 -0.00001 -0.00046 -0.00037 -0.00084 0.00432 D37 -0.87955 0.00020 -0.00563 0.00017 -0.00543 -0.88498 D38 1.07212 0.00001 -0.00541 -0.00025 -0.00551 1.06662 D39 -0.82473 0.00000 0.00954 -0.00590 0.00352 -0.82121 D40 1.33018 0.00002 0.00993 -0.00558 0.00435 1.33453 D41 -2.94100 -0.00007 0.00907 -0.00585 0.00312 -2.93787 D42 -0.83936 0.00006 0.00045 0.00819 0.00863 -0.83073 D43 1.27473 0.00001 0.00090 0.00922 0.01013 1.28487 D44 -3.00838 0.00001 0.00072 0.00863 0.00934 -2.99904 D45 1.13563 0.00021 0.00077 0.00946 0.01024 1.14587 D46 -3.03345 0.00015 0.00121 0.01049 0.01174 -3.02171 D47 -1.03338 0.00015 0.00104 0.00991 0.01095 -1.02243 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.022937 0.001800 NO RMS Displacement 0.005009 0.001200 NO Predicted change in Energy=-5.341815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879860 -1.026856 0.172902 2 6 0 1.618338 -1.395013 0.636340 3 6 0 0.531228 -0.503585 0.552472 4 6 0 0.728136 0.768131 -0.011623 5 6 0 2.004809 1.129182 -0.477504 6 6 0 3.075740 0.242193 -0.384592 7 1 0 3.711776 -1.725835 0.242151 8 1 0 1.471278 -2.384590 1.065931 9 1 0 2.159936 2.113641 -0.918419 10 1 0 4.059834 0.533620 -0.746446 11 8 0 -1.585161 1.482979 0.491826 12 16 0 -2.203031 -0.083459 0.349226 13 8 0 -2.265559 -0.461007 -1.063302 14 6 0 -0.368625 1.783702 -0.190063 15 1 0 -0.607833 1.909975 -1.268618 16 1 0 -0.092807 2.768267 0.244624 17 6 0 -0.783394 -0.946702 1.097209 18 1 0 -0.816327 -0.756286 2.190187 19 1 0 -0.921758 -2.038321 0.969884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393467 0.000000 3 C 2.435972 1.408364 0.000000 4 C 2.808192 2.427242 1.405075 0.000000 5 C 2.416038 2.785959 2.428626 1.406164 0.000000 6 C 1.399876 2.418009 2.812262 2.434535 1.393655 7 H 1.088785 2.155762 3.421416 3.896970 3.403346 8 H 2.150592 1.088778 2.164605 3.413653 3.874718 9 H 3.401764 3.875727 3.415565 2.163962 1.089785 10 H 2.161626 3.404794 3.900519 3.419821 2.156421 11 O 5.131997 4.308843 2.903311 2.473017 3.735326 12 S 5.172704 4.050367 2.773803 3.073623 4.456445 13 O 5.322004 4.341176 3.230257 3.402796 4.594335 14 C 4.310874 3.838645 2.567640 1.505361 2.478752 15 H 4.781941 4.416747 3.230960 2.160708 2.839260 16 H 4.821291 4.518225 3.345026 2.177190 2.758272 17 C 3.778914 2.486302 1.490409 2.540645 3.816162 18 H 4.219531 2.958041 2.135854 3.091469 4.316292 19 H 4.013794 2.641436 2.154255 3.400246 4.548934 6 7 8 9 10 6 C 0.000000 7 H 2.161130 0.000000 8 H 3.402691 2.476369 0.000000 9 H 2.150811 4.300780 4.964472 0.000000 10 H 1.088260 2.490703 4.301312 2.477026 0.000000 11 O 4.902210 6.198094 4.962812 4.051207 5.856669 12 S 5.339472 6.139529 4.394248 5.046747 6.387861 13 O 5.429974 6.247603 4.711450 5.121993 6.410951 14 C 3.778590 5.399383 4.726248 2.651977 4.635032 15 H 4.139047 5.844704 5.311884 2.797260 4.894296 16 H 4.100811 5.888277 5.447278 2.618407 4.818744 17 C 4.301409 4.641630 2.674330 4.700175 5.389552 18 H 4.772278 5.023802 3.024642 5.172819 5.836490 19 H 4.797431 4.700732 2.419865 5.504663 5.863184 11 12 13 14 15 11 O 0.000000 12 S 1.689918 0.000000 13 O 2.580784 1.463451 0.000000 14 C 1.426663 2.672483 3.065881 0.000000 15 H 2.058315 3.022558 2.900305 1.111956 0.000000 16 H 1.984993 3.549130 4.106061 1.111034 1.814337 17 C 2.629195 1.822097 2.664680 3.046999 3.713295 18 H 2.913734 2.400996 3.573885 3.509639 4.372157 19 H 3.614996 2.418339 2.903027 4.032281 4.549559 16 17 18 19 16 H 0.000000 17 C 3.873603 0.000000 18 H 4.090375 1.109930 0.000000 19 H 4.931171 1.107696 1.773096 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 -2.950810 -0.861129 0.135183 2 6 0 -1.712871 -1.443460 -0.129673 3 6 0 -0.555943 -0.650585 -0.257558 4 6 0 -0.658797 0.742866 -0.109399 5 6 0 -1.912507 1.320292 0.159096 6 6 0 -3.052680 0.527723 0.277900 7 1 0 -3.837455 -1.485388 0.233226 8 1 0 -1.639242 -2.524493 -0.236374 9 1 0 -1.994934 2.400465 0.277686 10 1 0 -4.018023 0.986116 0.483565 11 8 0 1.720919 1.100800 -0.679178 12 16 0 2.197364 -0.390787 -0.043574 13 8 0 2.186623 -0.328620 1.418517 14 6 0 0.515710 1.681553 -0.183632 15 1 0 0.733854 2.109064 0.819410 16 1 0 0.338218 2.506816 -0.906013 17 6 0 0.730759 -1.332580 -0.574733 18 1 0 0.811298 -1.483361 -1.671421 19 1 0 0.770970 -2.342149 -0.120702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378375 0.7402728 0.6188300 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 343.2630301046 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 -0.000330 -0.000147 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779971887640E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 0.000011128 -0.000034950 -0.000044180 2 6 0.000018539 -0.000045067 0.000059217 3 6 -0.000231863 0.000179366 -0.000023191 4 6 -0.000038944 -0.000095857 0.000162581 5 6 0.000013935 -0.000003355 0.000014191 6 6 0.000033658 -0.000009324 -0.000001101 7 1 0.000008499 0.000003114 0.000013134 8 1 0.000015561 -0.000000742 0.000043437 9 1 -0.000007101 0.000007649 -0.000030268 10 1 0.000003685 -0.000010044 -0.000030437 11 8 -0.000275855 -0.000714734 0.000241431 12 16 0.000058621 0.000993592 0.000041402 13 8 0.000000047 -0.000312479 -0.000112482 14 6 0.000174489 0.000135823 -0.000219312 15 1 -0.000021974 0.000079333 -0.000069296 16 1 -0.000016394 0.000072042 0.000017578 17 6 0.000274701 -0.000226198 0.000066850 18 1 -0.000048578 -0.000049742 -0.000060427 19 1 0.000027847 0.000031574 -0.000069127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993592 RMS 0.000194090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509995 RMS 0.000085559 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -9.16D-06 DEPred=-5.34D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 9.0692D-01 1.2121D-01 Trust test= 1.72D+00 RLast= 4.04D-02 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00339 0.01384 0.01613 0.01724 Eigenvalues --- 0.01980 0.02082 0.02118 0.02124 0.02129 Eigenvalues --- 0.02540 0.04510 0.05764 0.06159 0.06750 Eigenvalues --- 0.07120 0.10249 0.10967 0.11957 0.12078 Eigenvalues --- 0.14319 0.15989 0.16001 0.16004 0.16019 Eigenvalues --- 0.19621 0.21509 0.22001 0.22622 0.22777 Eigenvalues --- 0.24371 0.24597 0.32251 0.32389 0.32667 Eigenvalues --- 0.33021 0.33213 0.34531 0.34879 0.34937 Eigenvalues --- 0.34999 0.35078 0.37992 0.41268 0.42267 Eigenvalues --- 0.44338 0.45234 0.45860 0.46668 0.57582 Eigenvalues --- 0.91224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.15570388D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.47044 -1.11877 -0.48106 0.14027 -0.01088 Iteration 1 RMS(Cart)= 0.01555612 RMS(Int)= 0.00014859 Iteration 2 RMS(Cart)= 0.00017375 RMS(Int)= 0.00004827 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 0.00002 -0.00011 0.00037 0.00027 2.63354 R2 2.64538 0.00001 -0.00037 0.00034 -0.00001 2.64538 R3 2.05750 0.00001 -0.00006 0.00010 0.00004 2.05754 R4 2.66142 0.00008 -0.00026 0.00067 0.00040 2.66182 R5 2.05749 0.00002 -0.00008 0.00015 0.00007 2.05756 R6 2.65521 -0.00005 0.00034 -0.00012 0.00018 2.65539 R7 2.81646 -0.00017 0.00119 -0.00054 0.00064 2.81711 R8 2.65727 0.00005 -0.00054 0.00052 -0.00003 2.65723 R9 2.84472 0.00007 -0.00116 0.00063 -0.00055 2.84417 R10 2.63363 0.00005 -0.00026 0.00049 0.00024 2.63387 R11 2.05939 0.00002 -0.00008 0.00018 0.00010 2.05950 R12 2.05651 0.00001 -0.00003 0.00010 0.00007 2.05659 R13 3.19348 -0.00051 -0.00254 -0.00065 -0.00317 3.19032 R14 2.69600 0.00025 -0.00060 0.00062 0.00002 2.69603 R15 2.76552 0.00019 0.00080 0.00019 0.00098 2.76650 R16 3.44326 0.00014 0.00037 0.00022 0.00059 3.44385 R17 2.10129 0.00008 0.00010 0.00015 0.00025 2.10154 R18 2.09955 0.00007 -0.00001 0.00010 0.00009 2.09964 R19 2.09746 -0.00007 -0.00065 0.00010 -0.00054 2.09692 R20 2.09324 -0.00003 0.00044 0.00013 0.00057 2.09381 A1 2.09282 -0.00001 -0.00003 -0.00011 -0.00013 2.09269 A2 2.09551 0.00001 0.00002 0.00000 0.00002 2.09553 A3 2.09485 0.00001 0.00001 0.00010 0.00011 2.09497 A4 2.10804 0.00000 0.00021 0.00024 0.00041 2.10846 A5 2.08706 -0.00001 -0.00020 -0.00023 -0.00042 2.08664 A6 2.08808 0.00001 -0.00001 0.00000 0.00001 2.08808 A7 2.08129 0.00002 -0.00033 -0.00016 -0.00047 2.08083 A8 2.06111 -0.00009 -0.00192 -0.00109 -0.00288 2.05823 A9 2.14057 0.00007 0.00229 0.00123 0.00338 2.14395 A10 2.08592 -0.00003 0.00005 0.00002 0.00009 2.08601 A11 2.16047 0.00001 -0.00097 0.00015 -0.00098 2.15949 A12 2.03642 0.00001 0.00102 -0.00021 0.00094 2.03736 A13 2.10850 0.00002 0.00017 0.00019 0.00032 2.10882 A14 2.08890 -0.00001 -0.00004 -0.00012 -0.00014 2.08875 A15 2.08579 -0.00001 -0.00012 -0.00007 -0.00017 2.08561 A16 2.08977 0.00000 -0.00005 -0.00017 -0.00021 2.08957 A17 2.09638 0.00000 0.00003 0.00013 0.00015 2.09653 A18 2.09703 0.00000 0.00002 0.00004 0.00006 2.09708 A19 2.05649 0.00009 0.00004 -0.00068 -0.00078 2.05571 A20 1.91368 0.00019 0.00114 0.00058 0.00176 1.91544 A21 1.69073 0.00003 0.00163 0.00162 0.00308 1.69381 A22 1.88314 -0.00020 -0.00183 -0.00137 -0.00322 1.87992 A23 2.00689 -0.00015 -0.00138 -0.00181 -0.00337 2.00352 A24 1.92657 0.00009 0.00065 0.00091 0.00160 1.92817 A25 1.95045 0.00005 0.00107 0.00019 0.00131 1.95175 A26 1.87979 0.00000 0.00091 0.00102 0.00198 1.88178 A27 1.78389 0.00006 0.00013 -0.00041 -0.00021 1.78368 A28 1.90950 -0.00005 -0.00150 0.00007 -0.00144 1.90806 A29 1.97832 -0.00006 0.00337 0.00122 0.00443 1.98275 A30 1.91248 0.00002 -0.00029 0.00072 0.00046 1.91294 A31 1.94031 0.00002 -0.00179 -0.00116 -0.00290 1.93741 A32 1.87532 -0.00002 0.00040 -0.00038 0.00004 1.87536 A33 1.89904 0.00003 -0.00098 -0.00091 -0.00182 1.89722 A34 1.85308 0.00000 -0.00090 0.00049 -0.00043 1.85265 D1 -0.00076 0.00002 -0.00042 0.00078 0.00036 -0.00040 D2 3.13805 0.00002 0.00038 0.00010 0.00049 3.13854 D3 -3.14001 0.00001 -0.00035 0.00076 0.00040 -3.13961 D4 -0.00119 0.00001 0.00045 0.00007 0.00053 -0.00066 D5 -0.00430 0.00001 0.00152 0.00100 0.00252 -0.00178 D6 3.14028 0.00001 0.00155 0.00054 0.00208 -3.14082 D7 3.13495 0.00002 0.00145 0.00102 0.00248 3.13743 D8 -0.00366 0.00002 0.00148 0.00056 0.00204 -0.00161 D9 0.00465 -0.00003 -0.00228 -0.00198 -0.00425 0.00039 D10 -3.11544 -0.00002 -0.00446 -0.00137 -0.00582 -3.12126 D11 -3.13417 -0.00003 -0.00309 -0.00129 -0.00438 -3.13855 D12 0.02893 -0.00002 -0.00527 -0.00069 -0.00595 0.02298 D13 -0.00347 0.00002 0.00386 0.00139 0.00524 0.00177 D14 3.10780 -0.00001 0.00752 -0.00021 0.00729 3.11508 D15 3.11559 0.00000 0.00608 0.00073 0.00680 3.12240 D16 -0.05633 -0.00003 0.00974 -0.00087 0.00885 -0.04747 D17 -2.72019 -0.00005 -0.01901 -0.00840 -0.02745 -2.74764 D18 1.46843 0.00000 -0.02154 -0.00923 -0.03076 1.43767 D19 -0.57450 -0.00004 -0.01918 -0.00958 -0.02879 -0.60328 D20 0.44369 -0.00004 -0.02123 -0.00775 -0.02902 0.41467 D21 -1.65088 0.00001 -0.02376 -0.00858 -0.03234 -1.68322 D22 2.58938 -0.00002 -0.02140 -0.00893 -0.03036 2.55902 D23 -0.00156 0.00001 -0.00281 0.00037 -0.00243 -0.00399 D24 3.13819 -0.00003 -0.00125 -0.00119 -0.00244 3.13575 D25 -3.11494 0.00003 -0.00618 0.00185 -0.00431 -3.11925 D26 0.02481 0.00000 -0.00462 0.00029 -0.00432 0.02049 D27 0.20823 -0.00005 0.00761 0.00889 0.01648 0.22471 D28 -1.92244 -0.00002 0.00690 0.00814 0.01506 -1.90738 D29 2.23146 -0.00004 0.00762 0.00728 0.01488 2.24634 D30 -2.96290 -0.00008 0.01116 0.00733 0.01846 -2.94444 D31 1.18961 -0.00004 0.01045 0.00659 0.01705 1.20666 D32 -0.93967 -0.00007 0.01117 0.00572 0.01686 -0.92281 D33 0.00548 -0.00002 0.00010 -0.00158 -0.00148 0.00399 D34 -3.13911 -0.00003 0.00007 -0.00112 -0.00105 -3.14015 D35 -3.13428 0.00001 -0.00146 -0.00002 -0.00147 -3.13575 D36 0.00432 0.00001 -0.00148 0.00044 -0.00103 0.00329 D37 -0.88498 0.00021 0.00163 0.00083 0.00242 -0.88256 D38 1.06662 0.00005 0.00062 0.00018 0.00071 1.06732 D39 -0.82121 -0.00002 -0.01204 -0.00757 -0.01958 -0.84079 D40 1.33453 -0.00001 -0.01143 -0.00685 -0.01830 1.31622 D41 -2.93787 -0.00004 -0.01270 -0.00656 -0.01924 -2.95711 D42 -0.83073 0.00000 0.01569 0.00747 0.02319 -0.80755 D43 1.28487 -0.00003 0.01772 0.00887 0.02659 1.31146 D44 -2.99904 -0.00002 0.01638 0.00879 0.02520 -2.97384 D45 1.14587 0.00016 0.01709 0.00838 0.02547 1.17134 D46 -3.02171 0.00014 0.01912 0.00978 0.02887 -2.99284 D47 -1.02243 0.00015 0.01778 0.00970 0.02748 -0.99495 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.071570 0.001800 NO RMS Displacement 0.015556 0.001200 NO Predicted change in Energy=-7.766101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883633 -1.023114 0.182001 2 6 0 1.621086 -1.391254 0.643086 3 6 0 0.531883 -0.502950 0.550169 4 6 0 0.729394 0.767791 -0.016143 5 6 0 2.006667 1.128357 -0.480702 6 6 0 3.078758 0.243201 -0.381928 7 1 0 3.716724 -1.720011 0.258104 8 1 0 1.475029 -2.378648 1.078099 9 1 0 2.161506 2.111232 -0.925369 10 1 0 4.063031 0.534147 -0.743801 11 8 0 -1.574548 1.489115 0.506419 12 16 0 -2.206449 -0.070228 0.367436 13 8 0 -2.294201 -0.444268 -1.045223 14 6 0 -0.367586 1.782553 -0.195392 15 1 0 -0.619484 1.896979 -1.272514 16 1 0 -0.087065 2.772558 0.223776 17 6 0 -0.783889 -0.952967 1.087348 18 1 0 -0.812841 -0.791575 2.184809 19 1 0 -0.925206 -2.040879 0.932010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393611 0.000000 3 C 2.436564 1.408574 0.000000 4 C 2.808442 2.427173 1.405170 0.000000 5 C 2.416003 2.785680 2.428754 1.406147 0.000000 6 C 1.399873 2.418038 2.812850 2.434852 1.393785 7 H 1.088806 2.155920 3.421951 3.897244 3.403429 8 H 2.150495 1.088813 2.164827 3.413709 3.874478 9 H 3.401743 3.875502 3.415675 2.163902 1.089838 10 H 2.161747 3.404956 3.901146 3.420119 2.156604 11 O 5.127564 4.304332 2.899532 2.470127 3.732246 12 S 5.181825 4.058461 2.778327 3.077106 4.461646 13 O 5.352673 4.367681 3.245839 3.416170 4.614033 14 C 4.310988 3.838087 2.566794 1.505071 2.479204 15 H 4.786897 4.416124 3.226063 2.161714 2.848581 16 H 4.820158 4.520059 3.349416 2.177903 2.753798 17 C 3.778266 2.484626 1.490749 2.543369 3.818101 18 H 4.210555 2.942877 2.136266 3.107137 4.329054 19 H 4.013181 2.643689 2.152705 3.394897 4.542653 6 7 8 9 10 6 C 0.000000 7 H 2.161214 0.000000 8 H 3.402605 2.476164 0.000000 9 H 2.150864 4.300899 4.964288 0.000000 10 H 1.088299 2.490978 4.301331 2.477087 0.000000 11 O 4.898441 6.193360 4.958460 4.049092 5.852975 12 S 5.347261 6.149610 4.403081 5.050658 6.395818 13 O 5.457222 6.281513 4.738926 5.137925 6.439142 14 C 3.779112 5.399555 4.725738 2.652772 4.635691 15 H 4.147905 5.850479 5.309741 2.810751 4.905384 16 H 4.097189 5.886694 5.450223 2.610356 4.813521 17 C 4.302283 4.640207 2.671210 4.702733 5.390478 18 H 4.775296 5.009106 2.996324 5.190976 5.840242 19 H 4.793245 4.701555 2.428284 5.497061 5.858465 11 12 13 14 15 11 O 0.000000 12 S 1.688243 0.000000 13 O 2.581368 1.463971 0.000000 14 C 1.426676 2.670392 3.064766 0.000000 15 H 2.059880 3.012939 2.887520 1.112087 0.000000 16 H 1.984873 3.548783 4.102411 1.111082 1.813558 17 C 2.631802 1.822409 2.662269 3.049886 3.703805 18 H 2.932360 2.401109 3.570456 3.534083 4.383924 19 H 3.614364 2.417393 2.886653 4.024998 4.523286 16 17 18 19 16 H 0.000000 17 C 3.887269 0.000000 18 H 4.132245 1.109642 0.000000 19 H 4.936928 1.107995 1.772820 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 -2.956424 -0.860014 0.130102 2 6 0 -1.717486 -1.443374 -0.128501 3 6 0 -0.558353 -0.652015 -0.247841 4 6 0 -0.661347 0.741818 -0.102495 5 6 0 -1.915711 1.320133 0.160889 6 6 0 -3.057355 0.528714 0.274645 7 1 0 -3.844371 -1.483415 0.221851 8 1 0 -1.644991 -2.524334 -0.237064 9 1 0 -1.997634 2.400393 0.279520 10 1 0 -4.022951 0.987980 0.477360 11 8 0 1.711254 1.097296 -0.690652 12 16 0 2.200551 -0.387671 -0.053765 13 8 0 2.213076 -0.318712 1.408528 14 6 0 0.513955 1.678997 -0.177327 15 1 0 0.742499 2.097372 0.827395 16 1 0 0.333365 2.511996 -0.890071 17 6 0 0.728733 -1.340246 -0.551285 18 1 0 0.804468 -1.523663 -1.643040 19 1 0 0.770084 -2.336351 -0.067843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1456228 0.7378517 0.6166564 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 343.1663730837 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001575 -0.001020 -0.000261 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780062923179E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 -0.000135107 -0.000012627 0.000002648 2 6 0.000158654 0.000031137 -0.000037411 3 6 -0.000205026 0.000124026 -0.000044908 4 6 0.000004822 -0.000303548 0.000272833 5 6 0.000090998 -0.000028159 0.000015075 6 6 -0.000080929 0.000028386 0.000001013 7 1 -0.000011484 0.000012199 0.000004956 8 1 -0.000003162 0.000000499 -0.000006081 9 1 -0.000009222 -0.000004054 0.000001160 10 1 -0.000023971 -0.000010097 -0.000001885 11 8 -0.000256411 -0.000237626 0.000125722 12 16 0.000007328 0.000293078 -0.000094861 13 8 0.000021357 -0.000066862 0.000102747 14 6 0.000127815 0.000255031 -0.000358656 15 1 -0.000010941 -0.000015640 0.000008115 16 1 0.000035647 0.000010105 0.000050653 17 6 0.000325147 -0.000114394 0.000019004 18 1 -0.000031939 0.000029967 0.000009429 19 1 -0.000003575 0.000008580 -0.000069552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358656 RMS 0.000124162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232720 RMS 0.000058025 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -9.10D-06 DEPred=-7.77D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 9.0692D-01 3.3790D-01 Trust test= 1.17D+00 RLast= 1.13D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00310 0.01471 0.01615 0.01696 Eigenvalues --- 0.01971 0.02074 0.02118 0.02124 0.02129 Eigenvalues --- 0.02513 0.04467 0.05350 0.05985 0.06793 Eigenvalues --- 0.07175 0.10312 0.10961 0.11811 0.12109 Eigenvalues --- 0.13970 0.15986 0.16001 0.16005 0.16020 Eigenvalues --- 0.19610 0.21607 0.22001 0.22590 0.22818 Eigenvalues --- 0.24468 0.24760 0.31842 0.32314 0.32744 Eigenvalues --- 0.33078 0.33209 0.34406 0.34880 0.34934 Eigenvalues --- 0.35002 0.35064 0.37977 0.41214 0.41978 Eigenvalues --- 0.45003 0.45119 0.45912 0.46496 0.58775 Eigenvalues --- 0.91734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.40081531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41427 -0.75629 0.16295 0.19186 -0.01279 Iteration 1 RMS(Cart)= 0.00384423 RMS(Int)= 0.00001990 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00001746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 -0.00016 0.00010 -0.00043 -0.00034 2.63321 R2 2.64538 -0.00005 0.00004 -0.00016 -0.00013 2.64525 R3 2.05754 -0.00002 0.00003 -0.00007 -0.00004 2.05751 R4 2.66182 0.00001 0.00019 0.00003 0.00022 2.66204 R5 2.05756 0.00000 0.00004 -0.00003 0.00001 2.05757 R6 2.65539 -0.00016 -0.00001 -0.00037 -0.00036 2.65503 R7 2.81711 -0.00023 -0.00023 -0.00007 -0.00030 2.81681 R8 2.65723 -0.00001 0.00012 -0.00016 -0.00004 2.65720 R9 2.84417 0.00012 0.00009 -0.00006 0.00004 2.84421 R10 2.63387 -0.00012 0.00014 -0.00046 -0.00032 2.63355 R11 2.05950 -0.00001 0.00006 -0.00007 0.00000 2.05949 R12 2.05659 -0.00002 0.00004 -0.00010 -0.00007 2.05652 R13 3.19032 -0.00015 -0.00097 -0.00017 -0.00114 3.18917 R14 2.69603 0.00023 0.00034 0.00024 0.00058 2.69661 R15 2.76650 -0.00008 0.00013 -0.00003 0.00010 2.76661 R16 3.44385 0.00010 0.00029 0.00034 0.00062 3.44447 R17 2.10154 -0.00001 0.00008 -0.00023 -0.00015 2.10139 R18 2.09964 0.00004 0.00009 -0.00001 0.00007 2.09971 R19 2.09692 0.00001 -0.00009 0.00002 -0.00007 2.09685 R20 2.09381 0.00000 0.00005 0.00017 0.00022 2.09402 A1 2.09269 0.00001 -0.00005 0.00005 -0.00001 2.09268 A2 2.09553 0.00000 0.00000 -0.00002 -0.00002 2.09551 A3 2.09497 0.00000 0.00005 -0.00003 0.00002 2.09499 A4 2.10846 0.00001 0.00011 0.00004 0.00015 2.10861 A5 2.08664 0.00000 -0.00011 0.00001 -0.00011 2.08653 A6 2.08808 -0.00001 0.00001 -0.00005 -0.00005 2.08804 A7 2.08083 -0.00001 -0.00006 -0.00019 -0.00026 2.08056 A8 2.05823 -0.00003 -0.00059 -0.00019 -0.00081 2.05742 A9 2.14395 0.00005 0.00066 0.00038 0.00109 2.14503 A10 2.08601 0.00000 -0.00004 0.00016 0.00010 2.08611 A11 2.15949 0.00010 0.00003 0.00026 0.00035 2.15985 A12 2.03736 -0.00011 0.00001 -0.00043 -0.00047 2.03689 A13 2.10882 0.00000 0.00012 -0.00004 0.00008 2.10890 A14 2.08875 -0.00001 -0.00005 -0.00003 -0.00009 2.08866 A15 2.08561 0.00001 -0.00006 0.00007 0.00001 2.08562 A16 2.08957 0.00000 -0.00006 -0.00001 -0.00007 2.08950 A17 2.09653 0.00000 0.00006 0.00002 0.00007 2.09660 A18 2.09708 0.00000 0.00001 -0.00001 0.00000 2.09708 A19 2.05571 -0.00002 0.00073 -0.00034 0.00046 2.05617 A20 1.91544 0.00005 0.00101 -0.00015 0.00085 1.91629 A21 1.69381 0.00006 0.00091 0.00074 0.00170 1.69551 A22 1.87992 -0.00011 -0.00093 -0.00055 -0.00147 1.87844 A23 2.00352 -0.00014 -0.00057 -0.00066 -0.00115 2.00237 A24 1.92817 0.00003 0.00064 -0.00007 0.00056 1.92873 A25 1.95175 0.00001 0.00002 -0.00004 -0.00004 1.95172 A26 1.88178 0.00004 0.00008 0.00026 0.00033 1.88211 A27 1.78368 0.00006 -0.00007 0.00010 0.00001 1.78368 A28 1.90806 0.00002 -0.00017 0.00046 0.00030 1.90836 A29 1.98275 -0.00003 0.00039 0.00045 0.00088 1.98363 A30 1.91294 0.00002 0.00052 0.00003 0.00055 1.91349 A31 1.93741 0.00001 -0.00058 -0.00015 -0.00074 1.93667 A32 1.87536 -0.00002 -0.00009 -0.00011 -0.00021 1.87515 A33 1.89722 0.00000 -0.00038 -0.00051 -0.00091 1.89631 A34 1.85265 0.00003 0.00013 0.00029 0.00043 1.85308 D1 -0.00040 0.00001 0.00023 0.00019 0.00042 0.00002 D2 3.13854 0.00000 0.00004 0.00019 0.00023 3.13877 D3 -3.13961 0.00000 0.00019 -0.00003 0.00016 -3.13945 D4 -0.00066 0.00000 0.00000 -0.00004 -0.00004 -0.00070 D5 -0.00178 0.00000 0.00067 -0.00052 0.00016 -0.00162 D6 -3.14082 0.00000 0.00054 -0.00009 0.00045 -3.14037 D7 3.13743 0.00000 0.00071 -0.00029 0.00042 3.13785 D8 -0.00161 0.00001 0.00058 0.00013 0.00071 -0.00091 D9 0.00039 0.00000 -0.00120 0.00038 -0.00083 -0.00043 D10 -3.12126 -0.00001 -0.00161 0.00002 -0.00159 -3.12285 D11 -3.13855 0.00000 -0.00101 0.00038 -0.00063 -3.13918 D12 0.02298 0.00000 -0.00142 0.00003 -0.00139 0.02159 D13 0.00177 -0.00001 0.00127 -0.00062 0.00065 0.00242 D14 3.11508 -0.00005 0.00129 -0.00133 -0.00003 3.11505 D15 3.12240 -0.00001 0.00168 -0.00026 0.00143 3.12383 D16 -0.04747 -0.00005 0.00170 -0.00096 0.00074 -0.04673 D17 -2.74764 -0.00001 -0.00365 -0.00262 -0.00626 -2.75390 D18 1.43767 0.00002 -0.00417 -0.00280 -0.00697 1.43070 D19 -0.60328 -0.00003 -0.00431 -0.00308 -0.00738 -0.61067 D20 0.41467 -0.00001 -0.00406 -0.00298 -0.00703 0.40763 D21 -1.68322 0.00002 -0.00458 -0.00316 -0.00774 -1.69096 D22 2.55902 -0.00003 -0.00472 -0.00344 -0.00816 2.55086 D23 -0.00399 0.00001 -0.00038 0.00030 -0.00008 -0.00407 D24 3.13575 -0.00001 -0.00086 0.00062 -0.00025 3.13550 D25 -3.11925 0.00005 -0.00041 0.00095 0.00054 -3.11871 D26 0.02049 0.00002 -0.00089 0.00127 0.00038 0.02087 D27 0.22471 0.00001 0.00040 0.00413 0.00454 0.22925 D28 -1.90738 0.00004 0.00020 0.00431 0.00451 -1.90287 D29 2.24634 -0.00001 -0.00006 0.00380 0.00375 2.25009 D30 -2.94444 -0.00002 0.00042 0.00345 0.00388 -2.94056 D31 1.20666 0.00001 0.00022 0.00363 0.00385 1.21051 D32 -0.92281 -0.00004 -0.00003 0.00311 0.00309 -0.91972 D33 0.00399 -0.00001 -0.00060 0.00027 -0.00033 0.00367 D34 -3.14015 -0.00001 -0.00046 -0.00015 -0.00062 -3.14077 D35 -3.13575 0.00001 -0.00012 -0.00005 -0.00016 -3.13592 D36 0.00329 0.00001 0.00002 -0.00047 -0.00045 0.00284 D37 -0.88256 0.00006 -0.00116 -0.00002 -0.00117 -0.88373 D38 1.06732 -0.00001 -0.00151 -0.00034 -0.00181 1.06551 D39 -0.84079 0.00003 -0.00029 -0.00303 -0.00334 -0.84413 D40 1.31622 0.00000 0.00021 -0.00338 -0.00315 1.31307 D41 -2.95711 0.00006 0.00003 -0.00271 -0.00268 -2.95980 D42 -0.80755 -0.00001 0.00375 0.00326 0.00700 -0.80055 D43 1.31146 -0.00002 0.00460 0.00351 0.00810 1.31956 D44 -2.97384 0.00000 0.00452 0.00353 0.00804 -2.96580 D45 1.17134 0.00004 0.00496 0.00324 0.00820 1.17954 D46 -2.99284 0.00004 0.00581 0.00349 0.00930 -2.98354 D47 -0.99495 0.00006 0.00573 0.00351 0.00924 -0.98571 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.018350 0.001800 NO RMS Displacement 0.003845 0.001200 NO Predicted change in Energy=-9.510168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884195 -1.022287 0.183714 2 6 0 1.621669 -1.390313 0.644412 3 6 0 0.532016 -0.502524 0.550074 4 6 0 0.729784 0.767873 -0.016447 5 6 0 2.007229 1.128438 -0.480476 6 6 0 3.079327 0.243648 -0.380899 7 1 0 3.717404 -1.718896 0.260856 8 1 0 1.475755 -2.377409 1.080161 9 1 0 2.162034 2.111136 -0.925542 10 1 0 4.063551 0.534453 -0.742911 11 8 0 -1.572410 1.491080 0.508226 12 16 0 -2.207138 -0.066752 0.372578 13 8 0 -2.301972 -0.442303 -1.039279 14 6 0 -0.366948 1.782600 -0.197580 15 1 0 -0.621089 1.893539 -1.274458 16 1 0 -0.085384 2.773828 0.218086 17 6 0 -0.783673 -0.954424 1.085431 18 1 0 -0.811986 -0.800461 2.183941 19 1 0 -0.925920 -2.041189 0.922300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393434 0.000000 3 C 2.436620 1.408691 0.000000 4 C 2.808242 2.426924 1.404979 0.000000 5 C 2.415747 2.785344 2.428647 1.406128 0.000000 6 C 1.399805 2.417821 2.812877 2.434746 1.393615 7 H 1.088785 2.155734 3.421973 3.897023 3.403173 8 H 2.150273 1.088818 2.164908 3.413476 3.874147 9 H 3.401514 3.875164 3.415497 2.163828 1.089836 10 H 2.161702 3.404729 3.901137 3.419977 2.156421 11 O 5.126758 4.303849 2.899107 2.469495 3.731334 12 S 5.183665 4.060230 2.779274 3.077897 4.462854 13 O 5.359890 4.373614 3.249793 3.420855 4.620465 14 C 4.310766 3.838089 2.566888 1.505092 2.478845 15 H 4.786995 4.415395 3.224855 2.162077 2.850235 16 H 4.819757 4.520603 3.350505 2.177925 2.752148 17 C 3.777692 2.483982 1.490590 2.543815 3.818313 18 H 4.208546 2.939515 2.136499 3.111018 4.332175 19 H 4.012561 2.644063 2.152120 3.393144 4.540669 6 7 8 9 10 6 C 0.000000 7 H 2.161151 0.000000 8 H 3.402363 2.475861 0.000000 9 H 2.150714 4.300681 4.963956 0.000000 10 H 1.088264 2.490974 4.301072 2.476903 0.000000 11 O 4.897478 6.192517 4.958188 4.047992 5.851883 12 S 5.348905 6.151606 4.404941 5.051532 6.397445 13 O 5.464647 6.289112 4.744248 5.143961 6.446842 14 C 3.778729 5.399312 4.725870 2.652097 4.635146 15 H 4.148936 5.850590 5.308671 2.813338 4.906681 16 H 4.095850 5.886220 5.451198 2.607285 4.811650 17 C 4.302124 4.639400 2.670193 4.703069 5.390285 18 H 4.776074 5.005712 2.989791 5.195294 5.841174 19 H 4.791744 4.701259 2.430228 5.494705 5.856764 11 12 13 14 15 11 O 0.000000 12 S 1.687638 0.000000 13 O 2.581666 1.464026 0.000000 14 C 1.426984 2.670484 3.066426 0.000000 15 H 2.060327 3.011814 2.887357 1.112008 0.000000 16 H 1.985163 3.548888 4.103380 1.111121 1.813719 17 C 2.633583 1.822737 2.661183 3.051406 3.702216 18 H 2.938950 2.401210 3.568961 3.541455 4.388007 19 H 3.614738 2.417046 2.880582 4.023424 4.516720 16 17 18 19 16 H 0.000000 17 C 3.890984 0.000000 18 H 4.143438 1.109607 0.000000 19 H 4.938300 1.108109 1.773168 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 -2.957378 -0.860148 0.129265 2 6 0 -1.718356 -1.443404 -0.128213 3 6 0 -0.558834 -0.652179 -0.246037 4 6 0 -0.662200 0.741491 -0.101233 5 6 0 -1.916829 1.319782 0.160841 6 6 0 -3.058451 0.528507 0.273747 7 1 0 -3.845409 -1.483550 0.219956 8 1 0 -1.645894 -2.524355 -0.236932 9 1 0 -1.998811 2.400058 0.279263 10 1 0 -4.024099 0.987776 0.476018 11 8 0 1.709101 1.097953 -0.691382 12 16 0 2.201236 -0.386436 -0.056942 13 8 0 2.220159 -0.318847 1.405401 14 6 0 0.512805 1.679209 -0.174371 15 1 0 0.742904 2.094611 0.831143 16 1 0 0.331426 2.514107 -0.884749 17 6 0 0.728076 -1.341783 -0.546314 18 1 0 0.802969 -1.533145 -1.636726 19 1 0 0.770056 -2.334212 -0.055166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1473238 0.7373244 0.6160655 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 343.1406378271 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000264 -0.000114 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780078157558E-01 A.U. after 13 cycles NFock= 12 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 -0.000040880 -0.000077817 0.000050300 2 6 0.000084502 -0.000023407 -0.000001414 3 6 -0.000136445 0.000044658 -0.000034354 4 6 -0.000080640 -0.000192455 0.000155252 5 6 0.000104013 0.000066733 -0.000020633 6 6 0.000015507 0.000062569 -0.000059125 7 1 0.000008937 -0.000002314 -0.000004395 8 1 -0.000017363 -0.000007522 -0.000005069 9 1 -0.000004111 0.000010593 -0.000001826 10 1 0.000008698 -0.000004346 0.000004937 11 8 -0.000093871 -0.000087060 0.000030856 12 16 0.000016109 0.000108900 -0.000081143 13 8 0.000012142 -0.000001739 0.000083252 14 6 -0.000003825 0.000136929 -0.000154738 15 1 -0.000008367 -0.000023621 0.000015663 16 1 0.000003064 -0.000011952 0.000026778 17 6 0.000143708 -0.000027132 0.000031612 18 1 -0.000002825 0.000018210 -0.000006175 19 1 -0.000008352 0.000010772 -0.000029778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192455 RMS 0.000065278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124618 RMS 0.000029838 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.52D-06 DEPred=-9.51D-07 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 9.0692D-01 8.9518D-02 Trust test= 1.60D+00 RLast= 2.98D-02 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00334 0.01357 0.01622 0.01757 Eigenvalues --- 0.01973 0.02084 0.02117 0.02128 0.02133 Eigenvalues --- 0.02481 0.04320 0.05213 0.05983 0.06743 Eigenvalues --- 0.07100 0.10216 0.11001 0.11588 0.12052 Eigenvalues --- 0.13419 0.16000 0.16002 0.16019 0.16043 Eigenvalues --- 0.19654 0.21383 0.22001 0.22508 0.22731 Eigenvalues --- 0.23689 0.24611 0.30758 0.32294 0.32760 Eigenvalues --- 0.32925 0.33219 0.34415 0.34884 0.34936 Eigenvalues --- 0.35003 0.35078 0.38198 0.38990 0.42533 Eigenvalues --- 0.43245 0.45274 0.45837 0.46502 0.60206 Eigenvalues --- 0.91608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.86906051D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41329 -0.32048 -0.33122 0.21163 0.02678 Iteration 1 RMS(Cart)= 0.00285853 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 -0.00002 -0.00010 -0.00004 -0.00014 2.63307 R2 2.64525 0.00009 0.00002 0.00020 0.00022 2.64547 R3 2.05751 0.00001 0.00000 0.00003 0.00002 2.05753 R4 2.66204 0.00006 0.00017 0.00009 0.00026 2.66230 R5 2.05757 0.00001 0.00002 0.00000 0.00003 2.05759 R6 2.65503 -0.00006 -0.00023 -0.00005 -0.00027 2.65475 R7 2.81681 -0.00011 -0.00022 -0.00009 -0.00030 2.81651 R8 2.65720 0.00012 0.00007 0.00027 0.00034 2.65754 R9 2.84421 0.00010 0.00013 0.00017 0.00030 2.84451 R10 2.63355 0.00001 -0.00008 0.00002 -0.00006 2.63349 R11 2.05949 0.00001 0.00002 0.00001 0.00003 2.05952 R12 2.05652 0.00001 -0.00002 0.00002 0.00000 2.05652 R13 3.18917 -0.00009 -0.00036 -0.00015 -0.00051 3.18866 R14 2.69661 0.00005 0.00029 -0.00001 0.00027 2.69688 R15 2.76661 -0.00008 0.00002 -0.00003 0.00000 2.76661 R16 3.44447 0.00004 0.00028 0.00008 0.00036 3.44484 R17 2.10139 -0.00002 -0.00004 -0.00010 -0.00014 2.10125 R18 2.09971 0.00000 0.00005 -0.00007 -0.00002 2.09969 R19 2.09685 0.00000 0.00003 -0.00008 -0.00005 2.09680 R20 2.09402 -0.00001 0.00007 0.00004 0.00010 2.09413 A1 2.09268 0.00000 -0.00001 0.00002 0.00001 2.09270 A2 2.09551 0.00000 0.00000 0.00004 0.00004 2.09555 A3 2.09499 -0.00001 0.00001 -0.00007 -0.00005 2.09494 A4 2.10861 0.00001 0.00007 0.00003 0.00009 2.10870 A5 2.08653 0.00001 -0.00005 0.00011 0.00007 2.08660 A6 2.08804 -0.00002 -0.00002 -0.00014 -0.00016 2.08788 A7 2.08056 0.00001 -0.00010 -0.00001 -0.00012 2.08045 A8 2.05742 -0.00001 -0.00029 -0.00011 -0.00041 2.05701 A9 2.14503 0.00000 0.00040 0.00012 0.00053 2.14556 A10 2.08611 0.00001 0.00007 0.00004 0.00011 2.08622 A11 2.15985 0.00004 0.00017 -0.00001 0.00017 2.16001 A12 2.03689 -0.00005 -0.00026 -0.00003 -0.00029 2.03660 A13 2.10890 -0.00002 0.00002 -0.00005 -0.00003 2.10887 A14 2.08866 0.00000 -0.00004 -0.00001 -0.00005 2.08862 A15 2.08562 0.00001 0.00002 0.00006 0.00008 2.08570 A16 2.08950 -0.00001 -0.00004 -0.00002 -0.00007 2.08943 A17 2.09660 0.00000 0.00004 -0.00006 -0.00003 2.09658 A18 2.09708 0.00001 0.00001 0.00009 0.00009 2.09718 A19 2.05617 -0.00002 -0.00021 -0.00011 -0.00032 2.05586 A20 1.91629 0.00001 0.00040 -0.00027 0.00013 1.91642 A21 1.69551 0.00004 0.00050 0.00050 0.00102 1.69652 A22 1.87844 -0.00004 -0.00063 -0.00015 -0.00078 1.87766 A23 2.00237 -0.00005 -0.00080 -0.00007 -0.00087 2.00151 A24 1.92873 0.00001 0.00024 -0.00005 0.00019 1.92892 A25 1.95172 0.00001 0.00005 0.00007 0.00012 1.95183 A26 1.88211 0.00001 0.00036 -0.00007 0.00029 1.88239 A27 1.78368 0.00000 -0.00005 -0.00007 -0.00013 1.78355 A28 1.90836 0.00002 0.00023 0.00021 0.00044 1.90880 A29 1.98363 0.00000 0.00023 0.00038 0.00063 1.98426 A30 1.91349 0.00000 0.00029 -0.00016 0.00012 1.91361 A31 1.93667 0.00000 -0.00028 -0.00010 -0.00039 1.93627 A32 1.87515 -0.00001 -0.00016 0.00006 -0.00010 1.87505 A33 1.89631 -0.00001 -0.00035 -0.00028 -0.00064 1.89567 A34 1.85308 0.00002 0.00028 0.00009 0.00038 1.85346 D1 0.00002 0.00000 0.00031 -0.00006 0.00025 0.00027 D2 3.13877 0.00000 0.00012 -0.00005 0.00006 3.13883 D3 -3.13945 0.00000 0.00019 0.00004 0.00023 -3.13922 D4 -0.00070 0.00000 0.00000 0.00005 0.00004 -0.00066 D5 -0.00162 0.00000 0.00004 0.00003 0.00007 -0.00155 D6 -3.14037 0.00000 0.00012 -0.00022 -0.00010 -3.14047 D7 3.13785 0.00000 0.00016 -0.00007 0.00009 3.13794 D8 -0.00091 0.00000 0.00025 -0.00032 -0.00008 -0.00098 D9 -0.00043 0.00000 -0.00039 0.00019 -0.00020 -0.00063 D10 -3.12285 0.00001 -0.00048 0.00054 0.00006 -3.12279 D11 -3.13918 0.00001 -0.00020 0.00018 -0.00001 -3.13919 D12 0.02159 0.00001 -0.00028 0.00053 0.00025 0.02184 D13 0.00242 -0.00001 0.00012 -0.00028 -0.00017 0.00226 D14 3.11505 -0.00002 -0.00072 -0.00013 -0.00085 3.11420 D15 3.12383 -0.00001 0.00020 -0.00066 -0.00046 3.12337 D16 -0.04673 -0.00003 -0.00064 -0.00050 -0.00114 -0.04787 D17 -2.75390 -0.00001 -0.00236 -0.00182 -0.00418 -2.75807 D18 1.43070 0.00000 -0.00252 -0.00204 -0.00455 1.42614 D19 -0.61067 -0.00002 -0.00287 -0.00199 -0.00486 -0.61552 D20 0.40763 0.00000 -0.00245 -0.00145 -0.00389 0.40374 D21 -1.69096 0.00001 -0.00260 -0.00167 -0.00427 -1.69523 D22 2.55086 -0.00002 -0.00296 -0.00162 -0.00458 2.54629 D23 -0.00407 0.00001 0.00023 0.00026 0.00049 -0.00359 D24 3.13550 0.00000 -0.00011 0.00036 0.00025 3.13575 D25 -3.11871 0.00002 0.00101 0.00011 0.00112 -3.11759 D26 0.02087 0.00001 0.00067 0.00021 0.00088 0.02175 D27 0.22925 0.00001 0.00323 0.00188 0.00511 0.23436 D28 -1.90287 0.00003 0.00316 0.00206 0.00522 -1.89765 D29 2.25009 -0.00001 0.00266 0.00178 0.00444 2.25453 D30 -2.94056 0.00000 0.00242 0.00203 0.00445 -2.93611 D31 1.21051 0.00001 0.00234 0.00222 0.00456 1.21507 D32 -0.91972 -0.00002 0.00185 0.00194 0.00379 -0.91593 D33 0.00367 -0.00001 -0.00031 -0.00013 -0.00044 0.00322 D34 -3.14077 0.00000 -0.00040 0.00012 -0.00027 -3.14104 D35 -3.13592 0.00000 0.00002 -0.00023 -0.00020 -3.13612 D36 0.00284 0.00001 -0.00006 0.00002 -0.00003 0.00280 D37 -0.88373 0.00001 0.00046 -0.00061 -0.00015 -0.88387 D38 1.06551 -0.00001 0.00011 -0.00063 -0.00052 1.06499 D39 -0.84413 0.00001 -0.00267 -0.00107 -0.00373 -0.84786 D40 1.31307 0.00000 -0.00263 -0.00124 -0.00387 1.30920 D41 -2.95980 0.00003 -0.00226 -0.00106 -0.00332 -2.96312 D42 -0.80055 -0.00001 0.00250 0.00172 0.00422 -0.79633 D43 1.31956 -0.00002 0.00290 0.00181 0.00470 1.32426 D44 -2.96580 0.00000 0.00297 0.00181 0.00477 -2.96103 D45 1.17954 0.00001 0.00296 0.00160 0.00455 1.18410 D46 -2.98354 0.00000 0.00336 0.00168 0.00504 -2.97850 D47 -0.98571 0.00002 0.00343 0.00168 0.00511 -0.98060 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010953 0.001800 NO RMS Displacement 0.002858 0.001200 NO Predicted change in Energy=-3.179179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884665 -1.021938 0.184661 2 6 0 1.621985 -1.390129 0.644583 3 6 0 0.532050 -0.502540 0.549548 4 6 0 0.730012 0.767800 -0.016675 5 6 0 2.007901 1.128869 -0.479635 6 6 0 3.080028 0.244201 -0.379708 7 1 0 3.717933 -1.718455 0.262161 8 1 0 1.475864 -2.377277 1.080177 9 1 0 2.162769 2.111764 -0.924282 10 1 0 4.064463 0.535144 -0.741038 11 8 0 -1.570742 1.492649 0.510027 12 16 0 -2.207598 -0.064213 0.376585 13 8 0 -2.307330 -0.440006 -1.034869 14 6 0 -0.366911 1.782228 -0.199645 15 1 0 -0.623232 1.889191 -1.276330 16 1 0 -0.084699 2.774815 0.212290 17 6 0 -0.783422 -0.955208 1.084346 18 1 0 -0.810612 -0.805676 2.183467 19 1 0 -0.926683 -2.041182 0.916524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393360 0.000000 3 C 2.436742 1.408831 0.000000 4 C 2.808243 2.426836 1.404835 0.000000 5 C 2.415777 2.785345 2.428755 1.406309 0.000000 6 C 1.399924 2.417869 2.813064 2.434856 1.393585 7 H 1.088797 2.155700 3.422118 3.897036 3.403194 8 H 2.150258 1.088832 2.164946 3.413340 3.874163 9 H 3.401614 3.875182 3.415553 2.163974 1.089852 10 H 2.161793 3.404749 3.901326 3.420145 2.156452 11 O 5.126369 4.303721 2.898978 2.469066 3.730744 12 S 5.185095 4.061476 2.779877 3.078384 4.463966 13 O 5.364951 4.377535 3.252133 3.423588 4.625027 14 C 4.310891 3.838264 2.567019 1.505251 2.478912 15 H 4.786910 4.414164 3.223180 2.162295 2.852311 16 H 4.820085 4.521770 3.351892 2.178139 2.750796 17 C 3.777400 2.483653 1.490431 2.543912 3.818495 18 H 4.206787 2.937222 2.136428 3.112872 4.333428 19 H 4.012586 2.644529 2.151742 3.392031 4.539854 6 7 8 9 10 6 C 0.000000 7 H 2.161235 0.000000 8 H 3.402462 2.475898 0.000000 9 H 2.150748 4.300786 4.963989 0.000000 10 H 1.088265 2.491024 4.301147 2.477044 0.000000 11 O 4.896929 6.192149 4.958146 4.047178 5.851283 12 S 5.350335 6.153172 4.406042 5.052448 6.398989 13 O 5.470009 6.294483 4.747525 5.148353 6.452674 14 C 3.778801 5.399444 4.726018 2.651975 4.635234 15 H 4.150188 5.850451 5.306796 2.816963 4.908611 16 H 4.095116 5.886593 5.452765 2.604332 4.810458 17 C 4.302125 4.639045 2.669584 4.703291 5.390285 18 H 4.775896 5.003229 2.985825 5.197168 5.840966 19 H 4.791338 4.701575 2.431455 5.493654 5.856322 11 12 13 14 15 11 O 0.000000 12 S 1.687368 0.000000 13 O 2.581554 1.464026 0.000000 14 C 1.427130 2.670115 3.066129 0.000000 15 H 2.060605 3.009673 2.884380 1.111932 0.000000 16 H 1.985175 3.548770 4.102508 1.111110 1.813929 17 C 2.634714 1.822930 2.660602 3.052158 3.699873 18 H 2.942872 2.401283 3.568132 3.545890 4.389489 19 H 3.614970 2.416751 2.877131 4.022144 4.510934 16 17 18 19 16 H 0.000000 17 C 3.893811 0.000000 18 H 4.151193 1.109579 0.000000 19 H 4.939505 1.108164 1.773440 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 -2.958203 -0.860198 0.128806 2 6 0 -1.719015 -1.443547 -0.127260 3 6 0 -0.559161 -0.652431 -0.244212 4 6 0 -0.662677 0.741162 -0.100182 5 6 0 -1.917724 1.319803 0.160078 6 6 0 -3.059442 0.528648 0.272486 7 1 0 -3.846344 -1.483530 0.219029 8 1 0 -1.646387 -2.524557 -0.235420 9 1 0 -1.999710 2.400188 0.277652 10 1 0 -4.025306 0.987983 0.473574 11 8 0 1.707618 1.098323 -0.692149 12 16 0 2.201716 -0.385796 -0.059324 13 8 0 2.225013 -0.318440 1.402966 14 6 0 0.512520 1.679045 -0.171381 15 1 0 0.744132 2.090771 0.835212 16 1 0 0.330796 2.516198 -0.878994 17 6 0 0.727509 -1.342758 -0.543070 18 1 0 0.801274 -1.538797 -1.632699 19 1 0 0.770193 -2.332918 -0.047298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487495 0.7369350 0.6156288 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 343.1223869104 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000181 -0.000056 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082047618E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000033745 -0.000033212 0.000028073 2 6 0.000067803 -0.000011306 -0.000013016 3 6 -0.000011154 0.000043079 -0.000022765 4 6 -0.000022829 -0.000031682 0.000016663 5 6 0.000046096 -0.000003728 -0.000005835 6 6 -0.000026804 0.000050674 -0.000016308 7 1 0.000005239 0.000004166 -0.000005866 8 1 -0.000009817 -0.000002239 -0.000004150 9 1 -0.000007394 -0.000004343 0.000005858 10 1 0.000002061 -0.000006492 0.000006810 11 8 -0.000016304 -0.000029570 -0.000015632 12 16 0.000000869 0.000012942 -0.000020480 13 8 0.000002787 0.000015213 0.000031073 14 6 0.000006678 0.000020284 -0.000002249 15 1 0.000002794 -0.000013355 0.000004920 16 1 0.000002255 -0.000015676 -0.000000139 17 6 -0.000001224 -0.000002181 0.000017119 18 1 0.000002826 0.000004874 -0.000004083 19 1 -0.000010138 0.000002551 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067803 RMS 0.000020046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035738 RMS 0.000010219 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.89D-07 DEPred=-3.18D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.07D-02 DXMaxT set to 5.39D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00323 0.01105 0.01616 0.01746 Eigenvalues --- 0.01989 0.02083 0.02119 0.02129 0.02131 Eigenvalues --- 0.02521 0.04379 0.05477 0.05995 0.06541 Eigenvalues --- 0.06994 0.10143 0.11011 0.11669 0.12027 Eigenvalues --- 0.13134 0.15986 0.16002 0.16017 0.16049 Eigenvalues --- 0.19675 0.21432 0.22000 0.22315 0.22662 Eigenvalues --- 0.23264 0.24585 0.30326 0.32270 0.32753 Eigenvalues --- 0.32890 0.33221 0.34392 0.34894 0.34939 Eigenvalues --- 0.35004 0.35089 0.38325 0.38433 0.42553 Eigenvalues --- 0.43057 0.45480 0.46009 0.47103 0.61060 Eigenvalues --- 0.90821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.01497801D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20629 -0.19463 -0.06723 0.06861 -0.01304 Iteration 1 RMS(Cart)= 0.00046569 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00003 -0.00005 -0.00006 -0.00011 2.63296 R2 2.64547 0.00003 0.00004 0.00004 0.00008 2.64555 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66230 0.00004 0.00003 0.00008 0.00012 2.66242 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65475 -0.00003 -0.00006 -0.00006 -0.00012 2.65463 R7 2.81651 0.00002 -0.00010 0.00010 0.00000 2.81651 R8 2.65754 0.00001 0.00007 0.00000 0.00007 2.65761 R9 2.84451 -0.00001 0.00008 -0.00007 0.00001 2.84453 R10 2.63349 -0.00003 -0.00003 -0.00008 -0.00011 2.63339 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05950 R12 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R13 3.18866 -0.00003 0.00003 -0.00010 -0.00007 3.18859 R14 2.69688 0.00000 0.00006 0.00000 0.00006 2.69695 R15 2.76661 -0.00003 -0.00005 -0.00001 -0.00006 2.76655 R16 3.44484 0.00000 0.00005 0.00002 0.00007 3.44491 R17 2.10125 -0.00001 -0.00005 0.00001 -0.00003 2.10121 R18 2.09969 -0.00001 -0.00001 -0.00004 -0.00005 2.09965 R19 2.09680 0.00000 0.00001 -0.00002 -0.00001 2.09679 R20 2.09413 0.00000 0.00000 0.00000 0.00000 2.09412 A1 2.09270 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09555 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09494 -0.00001 -0.00002 -0.00006 -0.00007 2.09486 A4 2.10870 0.00000 0.00000 -0.00001 -0.00001 2.10870 A5 2.08660 0.00001 0.00003 0.00005 0.00008 2.08668 A6 2.08788 -0.00001 -0.00003 -0.00004 -0.00007 2.08780 A7 2.08045 0.00000 0.00000 -0.00002 -0.00002 2.08042 A8 2.05701 0.00001 0.00005 0.00000 0.00005 2.05705 A9 2.14556 -0.00001 -0.00005 0.00001 -0.00003 2.14553 A10 2.08622 0.00001 0.00002 0.00003 0.00004 2.08626 A11 2.16001 0.00000 0.00009 -0.00003 0.00007 2.16008 A12 2.03660 -0.00001 -0.00011 0.00000 -0.00012 2.03648 A13 2.10887 0.00000 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 -0.00001 0.00000 -0.00005 -0.00005 2.08857 A15 2.08570 0.00001 0.00002 0.00005 0.00008 2.08577 A16 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 A17 2.09658 -0.00001 -0.00001 -0.00007 -0.00008 2.09650 A18 2.09718 0.00001 0.00002 0.00005 0.00007 2.09724 A19 2.05586 0.00001 0.00002 0.00000 0.00003 2.05588 A20 1.91642 0.00000 -0.00005 -0.00003 -0.00008 1.91634 A21 1.69652 0.00000 0.00009 0.00002 0.00012 1.69664 A22 1.87766 0.00000 -0.00001 -0.00003 -0.00004 1.87762 A23 2.00151 0.00001 0.00000 -0.00004 -0.00003 2.00148 A24 1.92892 -0.00001 -0.00003 -0.00007 -0.00010 1.92882 A25 1.95183 -0.00001 -0.00005 0.00000 -0.00005 1.95178 A26 1.88239 0.00000 -0.00006 0.00007 0.00001 1.88241 A27 1.78355 0.00000 -0.00001 0.00002 0.00000 1.78355 A28 1.90880 0.00001 0.00016 0.00003 0.00019 1.90899 A29 1.98426 0.00000 -0.00008 0.00011 0.00004 1.98430 A30 1.91361 0.00000 0.00001 -0.00006 -0.00006 1.91355 A31 1.93627 0.00001 0.00006 0.00004 0.00009 1.93637 A32 1.87505 0.00000 -0.00002 -0.00001 -0.00003 1.87502 A33 1.89567 -0.00001 -0.00005 -0.00007 -0.00013 1.89554 A34 1.85346 0.00000 0.00010 -0.00002 0.00009 1.85354 D1 0.00027 0.00000 0.00003 -0.00001 0.00002 0.00029 D2 3.13883 0.00000 -0.00001 0.00000 -0.00002 3.13881 D3 -3.13922 0.00000 0.00002 -0.00001 0.00001 -3.13920 D4 -0.00066 0.00000 -0.00002 0.00000 -0.00002 -0.00067 D5 -0.00155 0.00000 -0.00011 -0.00009 -0.00020 -0.00175 D6 -3.14047 0.00000 -0.00012 -0.00006 -0.00018 -3.14064 D7 3.13794 0.00000 -0.00010 -0.00010 -0.00020 3.13774 D8 -0.00098 0.00000 -0.00011 -0.00007 -0.00017 -0.00116 D9 -0.00063 0.00001 0.00017 0.00012 0.00029 -0.00035 D10 -3.12279 0.00001 0.00028 0.00024 0.00051 -3.12227 D11 -3.13919 0.00000 0.00021 0.00011 0.00032 -3.13887 D12 0.02184 0.00001 0.00032 0.00023 0.00054 0.02239 D13 0.00226 -0.00001 -0.00028 -0.00013 -0.00041 0.00185 D14 3.11420 -0.00001 -0.00050 -0.00013 -0.00063 3.11357 D15 3.12337 -0.00001 -0.00040 -0.00025 -0.00065 3.12273 D16 -0.04787 -0.00001 -0.00062 -0.00025 -0.00087 -0.04874 D17 -2.75807 0.00000 0.00048 -0.00042 0.00006 -2.75801 D18 1.42614 0.00000 0.00056 -0.00044 0.00011 1.42626 D19 -0.61552 0.00000 0.00040 -0.00041 -0.00001 -0.61554 D20 0.40374 0.00000 0.00059 -0.00030 0.00029 0.40403 D21 -1.69523 0.00000 0.00067 -0.00032 0.00035 -1.69488 D22 2.54629 0.00000 0.00051 -0.00029 0.00022 2.54651 D23 -0.00359 0.00000 0.00021 0.00003 0.00023 -0.00335 D24 3.13575 0.00000 0.00017 0.00004 0.00021 3.13597 D25 -3.11759 0.00000 0.00041 0.00003 0.00044 -3.11715 D26 0.02175 0.00000 0.00037 0.00005 0.00042 0.02217 D27 0.23436 0.00000 0.00013 0.00064 0.00078 0.23513 D28 -1.89765 0.00000 0.00023 0.00063 0.00086 -1.89679 D29 2.25453 0.00000 0.00008 0.00064 0.00073 2.25526 D30 -2.93611 0.00000 -0.00008 0.00064 0.00056 -2.93554 D31 1.21507 0.00000 0.00002 0.00062 0.00064 1.21571 D32 -0.91593 0.00000 -0.00013 0.00064 0.00051 -0.91542 D33 0.00322 0.00000 -0.00001 0.00008 0.00007 0.00330 D34 -3.14104 0.00000 0.00000 0.00005 0.00005 -3.14099 D35 -3.13612 0.00000 0.00003 0.00006 0.00009 -3.13603 D36 0.00280 0.00000 0.00003 0.00004 0.00007 0.00287 D37 -0.88387 -0.00001 -0.00025 -0.00003 -0.00027 -0.88415 D38 1.06499 -0.00001 -0.00024 -0.00005 -0.00029 1.06470 D39 -0.84786 0.00000 0.00033 -0.00048 -0.00016 -0.84802 D40 1.30920 -0.00001 0.00024 -0.00054 -0.00030 1.30890 D41 -2.96312 0.00001 0.00039 -0.00047 -0.00008 -2.96320 D42 -0.79633 0.00000 -0.00022 0.00042 0.00020 -0.79613 D43 1.32426 0.00000 -0.00028 0.00041 0.00013 1.32439 D44 -2.96103 0.00000 -0.00020 0.00035 0.00015 -2.96088 D45 1.18410 0.00000 -0.00025 0.00039 0.00014 1.18424 D46 -2.97850 0.00000 -0.00030 0.00038 0.00008 -2.97842 D47 -0.98060 -0.00001 -0.00022 0.00032 0.00009 -0.98051 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-3.897673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6874 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4271 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8229 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9026 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0661 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0312 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8199 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5533 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6266 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8577 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9315 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5315 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.7597 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6885 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8294 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5016 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7155 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.125 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1593 -DE/DX = 0.0 ! ! A19 A(12,11,14) 117.7919 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.8029 -DE/DX = 0.0 ! ! A21 A(11,12,17) 97.2037 -DE/DX = 0.0 ! ! A22 A(13,12,17) 107.5822 -DE/DX = 0.0 ! ! A23 A(4,14,11) 114.6779 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5189 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.8317 -DE/DX = 0.0 ! ! A26 A(11,14,15) 107.8531 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.1901 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3662 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.6898 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6417 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9403 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.4325 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.6138 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1953 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0155 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.8416 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.8638 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0377 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0888 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9357 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7906 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0563 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0363 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -178.9224 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8624 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 1.2516 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1293 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 178.4307 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 178.9559 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -2.7426 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -158.026 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 81.712 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -35.2669 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 23.1325 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -97.1295 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 145.8916 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2054 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.6654 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -178.6249 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 1.2459 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 13.4276 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) -108.7276 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) 129.1751 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -168.2266 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) 69.6183 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) -52.479 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1847 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9684 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.6863 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1605 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -50.6422 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 61.0195 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -48.5788 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 75.0119 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -169.7744 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) -45.6261 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) 75.8747 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) -169.6543 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 67.8438 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -170.6554 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -56.1844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884665 -1.021938 0.184661 2 6 0 1.621985 -1.390129 0.644583 3 6 0 0.532050 -0.502540 0.549548 4 6 0 0.730012 0.767800 -0.016675 5 6 0 2.007901 1.128869 -0.479635 6 6 0 3.080028 0.244201 -0.379708 7 1 0 3.717933 -1.718455 0.262161 8 1 0 1.475864 -2.377277 1.080177 9 1 0 2.162769 2.111764 -0.924282 10 1 0 4.064463 0.535144 -0.741038 11 8 0 -1.570742 1.492649 0.510027 12 16 0 -2.207598 -0.064213 0.376585 13 8 0 -2.307330 -0.440006 -1.034869 14 6 0 -0.366911 1.782228 -0.199645 15 1 0 -0.623232 1.889191 -1.276330 16 1 0 -0.084699 2.774815 0.212290 17 6 0 -0.783422 -0.955208 1.084346 18 1 0 -0.810612 -0.805676 2.183467 19 1 0 -0.926683 -2.041182 0.916524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393360 0.000000 3 C 2.436742 1.408831 0.000000 4 C 2.808243 2.426836 1.404835 0.000000 5 C 2.415777 2.785345 2.428755 1.406309 0.000000 6 C 1.399924 2.417869 2.813064 2.434856 1.393585 7 H 1.088797 2.155700 3.422118 3.897036 3.403194 8 H 2.150258 1.088832 2.164946 3.413340 3.874163 9 H 3.401614 3.875182 3.415553 2.163974 1.089852 10 H 2.161793 3.404749 3.901326 3.420145 2.156452 11 O 5.126369 4.303721 2.898978 2.469066 3.730744 12 S 5.185095 4.061476 2.779877 3.078384 4.463966 13 O 5.364951 4.377535 3.252133 3.423588 4.625027 14 C 4.310891 3.838264 2.567019 1.505251 2.478912 15 H 4.786910 4.414164 3.223180 2.162295 2.852311 16 H 4.820085 4.521770 3.351892 2.178139 2.750796 17 C 3.777400 2.483653 1.490431 2.543912 3.818495 18 H 4.206787 2.937222 2.136428 3.112872 4.333428 19 H 4.012586 2.644529 2.151742 3.392031 4.539854 6 7 8 9 10 6 C 0.000000 7 H 2.161235 0.000000 8 H 3.402462 2.475898 0.000000 9 H 2.150748 4.300786 4.963989 0.000000 10 H 1.088265 2.491024 4.301147 2.477044 0.000000 11 O 4.896929 6.192149 4.958146 4.047178 5.851283 12 S 5.350335 6.153172 4.406042 5.052448 6.398989 13 O 5.470009 6.294483 4.747525 5.148353 6.452674 14 C 3.778801 5.399444 4.726018 2.651975 4.635234 15 H 4.150188 5.850451 5.306796 2.816963 4.908611 16 H 4.095116 5.886593 5.452765 2.604332 4.810458 17 C 4.302125 4.639045 2.669584 4.703291 5.390285 18 H 4.775896 5.003229 2.985825 5.197168 5.840966 19 H 4.791338 4.701575 2.431455 5.493654 5.856322 11 12 13 14 15 11 O 0.000000 12 S 1.687368 0.000000 13 O 2.581554 1.464026 0.000000 14 C 1.427130 2.670115 3.066129 0.000000 15 H 2.060605 3.009673 2.884380 1.111932 0.000000 16 H 1.985175 3.548770 4.102508 1.111110 1.813929 17 C 2.634714 1.822930 2.660602 3.052158 3.699873 18 H 2.942872 2.401283 3.568132 3.545890 4.389489 19 H 3.614970 2.416751 2.877131 4.022144 4.510934 16 17 18 19 16 H 0.000000 17 C 3.893811 0.000000 18 H 4.151193 1.109579 0.000000 19 H 4.939505 1.108164 1.773440 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 -2.958203 -0.860198 0.128806 2 6 0 -1.719015 -1.443547 -0.127260 3 6 0 -0.559161 -0.652431 -0.244212 4 6 0 -0.662677 0.741162 -0.100182 5 6 0 -1.917724 1.319803 0.160078 6 6 0 -3.059442 0.528648 0.272486 7 1 0 -3.846344 -1.483530 0.219029 8 1 0 -1.646387 -2.524557 -0.235420 9 1 0 -1.999710 2.400188 0.277652 10 1 0 -4.025306 0.987983 0.473574 11 8 0 1.707618 1.098323 -0.692149 12 16 0 2.201716 -0.385796 -0.059324 13 8 0 2.225013 -0.318440 1.402966 14 6 0 0.512520 1.679045 -0.171381 15 1 0 0.744132 2.090771 0.835212 16 1 0 0.330796 2.516198 -0.878994 17 6 0 0.727509 -1.342758 -0.543070 18 1 0 0.801274 -1.538797 -1.632699 19 1 0 0.770193 -2.332918 -0.047298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487495 0.7369350 0.6156288 ********************************************************************** 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 -- -1.16458 -1.10357 -1.06583 -1.00319 -0.98079 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34801 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23397 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119027 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896924 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092787 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142158 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158016 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847932 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852358 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572238 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784097 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691592 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019457 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852903 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844769 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805162 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807098 Mulliken charges: 1 1 C -0.119027 2 C -0.201281 3 C 0.103076 4 C -0.092787 5 C -0.142158 6 C -0.158016 7 H 0.145595 8 H 0.152068 9 H 0.147642 10 H 0.149183 11 O -0.572238 12 S 1.215903 13 O -0.691592 14 C -0.019457 15 H 0.147097 16 H 0.155231 17 C -0.606979 18 H 0.194838 19 H 0.192902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026568 2 C -0.049213 3 C 0.103076 4 C -0.092787 5 C 0.005484 6 C -0.008833 11 O -0.572238 12 S 1.215903 13 O -0.691592 14 C 0.282871 17 C -0.219240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4422 Y= -0.9251 Z= -2.6656 Tot= 3.1688 N-N= 3.431223869104D+02 E-N=-6.145757233120D+02 KE=-3.440772589077D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RPM6|ZDO|C8H8O2S1|CT1515|12-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.8846645915,-1.0219382552,0.1846613762|C,1.62198 53424,-1.3901285428,0.6445833082|C,0.5320500934,-0.5025401462,0.549548 0784|C,0.7300117131,0.7677998601,-0.0166751739|C,2.0079014466,1.128869 4633,-0.4796350013|C,3.0800280363,0.2442006374,-0.3797077254|H,3.71793 33477,-1.7184548826,0.2621607954|H,1.4758643621,-2.3772774562,1.080176 5348|H,2.1627688878,2.1117641451,-0.9242818516|H,4.0644629645,0.535144 3827,-0.7410375961|O,-1.5707416663,1.4926487729,0.5100267374|S,-2.2075 979406,-0.0642125907,0.3765850957|O,-2.3073296518,-0.4400063267,-1.034 8694865|C,-0.3669108902,1.7822275766,-0.1996452759|H,-0.623232196,1.88 91909702,-1.2763304661|H,-0.084699317,2.7748153446,0.2122899234|C,-0.7 834224254,-0.9552077152,1.084346094|H,-0.8106118769,-0.805676242,2.183 4666685|H,-0.9266828214,-2.0411819953,0.9165239646||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0780082|RMSD=4.333e-009|RMSF=2.005e-005|Dipole= 0.5965535,-0.078208,1.0919094|PG=C01 [X(C8H8O2S1)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 7 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:19:41 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8846645915,-1.0219382552,0.1846613762 C,0,1.6219853424,-1.3901285428,0.6445833082 C,0,0.5320500934,-0.5025401462,0.5495480784 C,0,0.7300117131,0.7677998601,-0.0166751739 C,0,2.0079014466,1.1288694633,-0.4796350013 C,0,3.0800280363,0.2442006374,-0.3797077254 H,0,3.7179333477,-1.7184548826,0.2621607954 H,0,1.4758643621,-2.3772774562,1.0801765348 H,0,2.1627688878,2.1117641451,-0.9242818516 H,0,4.0644629645,0.5351443827,-0.7410375961 O,0,-1.5707416663,1.4926487729,0.5100267374 S,0,-2.2075979406,-0.0642125907,0.3765850957 O,0,-2.3073296518,-0.4400063267,-1.0348694865 C,0,-0.3669108902,1.7822275766,-0.1996452759 H,0,-0.623232196,1.8891909702,-1.2763304661 H,0,-0.084699317,2.7748153446,0.2122899234 C,0,-0.7834224254,-0.9552077152,1.084346094 H,0,-0.8106118769,-0.805676242,2.1834666685 H,0,-0.9266828214,-2.0411819953,0.9165239646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6874 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.464 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8229 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9026 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0661 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0312 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8199 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5533 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6266 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2008 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.8577 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9315 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5315 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.7597 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.6885 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8294 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5016 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7155 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.125 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1593 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 117.7919 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.8029 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 97.2037 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 107.5822 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 114.6779 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5189 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.8317 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 107.8531 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 102.1901 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3662 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.6898 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6417 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.9403 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 107.4325 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 108.6138 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1953 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0155 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.8416 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8638 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0377 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0888 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9357 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7906 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0563 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0363 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -178.9224 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8624 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 1.2516 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1293 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 178.4307 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 178.9559 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -2.7426 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -158.026 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 81.712 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -35.2669 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 23.1325 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -97.1295 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 145.8916 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2054 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.6654 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -178.6249 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 1.2459 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 13.4276 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) -108.7276 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) 129.1751 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -168.2266 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) 69.6183 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) -52.479 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1847 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9684 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.6863 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1605 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -50.6422 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 61.0195 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -48.5788 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 75.0119 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) -169.7744 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) -45.6261 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) 75.8747 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) -169.6543 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) 67.8438 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) -170.6554 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -56.1844 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 2.884665 -1.021938 0.184661 2 6 0 1.621985 -1.390129 0.644583 3 6 0 0.532050 -0.502540 0.549548 4 6 0 0.730012 0.767800 -0.016675 5 6 0 2.007901 1.128869 -0.479635 6 6 0 3.080028 0.244201 -0.379708 7 1 0 3.717933 -1.718455 0.262161 8 1 0 1.475864 -2.377277 1.080177 9 1 0 2.162769 2.111764 -0.924282 10 1 0 4.064463 0.535144 -0.741038 11 8 0 -1.570742 1.492649 0.510027 12 16 0 -2.207598 -0.064213 0.376585 13 8 0 -2.307330 -0.440006 -1.034869 14 6 0 -0.366911 1.782228 -0.199645 15 1 0 -0.623232 1.889191 -1.276330 16 1 0 -0.084699 2.774815 0.212290 17 6 0 -0.783422 -0.955208 1.084346 18 1 0 -0.810612 -0.805676 2.183467 19 1 0 -0.926683 -2.041182 0.916524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393360 0.000000 3 C 2.436742 1.408831 0.000000 4 C 2.808243 2.426836 1.404835 0.000000 5 C 2.415777 2.785345 2.428755 1.406309 0.000000 6 C 1.399924 2.417869 2.813064 2.434856 1.393585 7 H 1.088797 2.155700 3.422118 3.897036 3.403194 8 H 2.150258 1.088832 2.164946 3.413340 3.874163 9 H 3.401614 3.875182 3.415553 2.163974 1.089852 10 H 2.161793 3.404749 3.901326 3.420145 2.156452 11 O 5.126369 4.303721 2.898978 2.469066 3.730744 12 S 5.185095 4.061476 2.779877 3.078384 4.463966 13 O 5.364951 4.377535 3.252133 3.423588 4.625027 14 C 4.310891 3.838264 2.567019 1.505251 2.478912 15 H 4.786910 4.414164 3.223180 2.162295 2.852311 16 H 4.820085 4.521770 3.351892 2.178139 2.750796 17 C 3.777400 2.483653 1.490431 2.543912 3.818495 18 H 4.206787 2.937222 2.136428 3.112872 4.333428 19 H 4.012586 2.644529 2.151742 3.392031 4.539854 6 7 8 9 10 6 C 0.000000 7 H 2.161235 0.000000 8 H 3.402462 2.475898 0.000000 9 H 2.150748 4.300786 4.963989 0.000000 10 H 1.088265 2.491024 4.301147 2.477044 0.000000 11 O 4.896929 6.192149 4.958146 4.047178 5.851283 12 S 5.350335 6.153172 4.406042 5.052448 6.398989 13 O 5.470009 6.294483 4.747525 5.148353 6.452674 14 C 3.778801 5.399444 4.726018 2.651975 4.635234 15 H 4.150188 5.850451 5.306796 2.816963 4.908611 16 H 4.095116 5.886593 5.452765 2.604332 4.810458 17 C 4.302125 4.639045 2.669584 4.703291 5.390285 18 H 4.775896 5.003229 2.985825 5.197168 5.840966 19 H 4.791338 4.701575 2.431455 5.493654 5.856322 11 12 13 14 15 11 O 0.000000 12 S 1.687368 0.000000 13 O 2.581554 1.464026 0.000000 14 C 1.427130 2.670115 3.066129 0.000000 15 H 2.060605 3.009673 2.884380 1.111932 0.000000 16 H 1.985175 3.548770 4.102508 1.111110 1.813929 17 C 2.634714 1.822930 2.660602 3.052158 3.699873 18 H 2.942872 2.401283 3.568132 3.545890 4.389489 19 H 3.614970 2.416751 2.877131 4.022144 4.510934 16 17 18 19 16 H 0.000000 17 C 3.893811 0.000000 18 H 4.151193 1.109579 0.000000 19 H 4.939505 1.108164 1.773440 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 -2.958203 -0.860198 0.128806 2 6 0 -1.719015 -1.443547 -0.127260 3 6 0 -0.559161 -0.652431 -0.244212 4 6 0 -0.662677 0.741162 -0.100182 5 6 0 -1.917724 1.319803 0.160078 6 6 0 -3.059442 0.528648 0.272486 7 1 0 -3.846344 -1.483530 0.219029 8 1 0 -1.646387 -2.524557 -0.235420 9 1 0 -1.999710 2.400188 0.277652 10 1 0 -4.025306 0.987983 0.473574 11 8 0 1.707618 1.098323 -0.692149 12 16 0 2.201716 -0.385796 -0.059324 13 8 0 2.225013 -0.318440 1.402966 14 6 0 0.512520 1.679045 -0.171381 15 1 0 0.744132 2.090771 0.835212 16 1 0 0.330796 2.516198 -0.878994 17 6 0 0.727509 -1.342758 -0.543070 18 1 0 0.801274 -1.538797 -1.632699 19 1 0 0.770193 -2.332918 -0.047298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487495 0.7369350 0.6156288 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 343.1223869104 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\ct1515\Transition State\Q3 - probably complete\Endo Xyl - one convergance\Product Endo PM6 Xyl 1-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082047637E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -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=3.79D-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=2.39D-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= 9 RMS=3.02D-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=4.04D-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 -- -1.16458 -1.10357 -1.06583 -1.00319 -0.98079 Alpha occ. eigenvalues -- -0.92040 -0.86108 -0.81016 -0.78517 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39667 -0.35901 -0.34801 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23397 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119027 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896924 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092787 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142158 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158016 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847932 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852358 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572238 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784097 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691592 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019457 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852903 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844769 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805162 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807098 Mulliken charges: 1 1 C -0.119027 2 C -0.201281 3 C 0.103076 4 C -0.092787 5 C -0.142158 6 C -0.158016 7 H 0.145595 8 H 0.152068 9 H 0.147642 10 H 0.149183 11 O -0.572238 12 S 1.215903 13 O -0.691592 14 C -0.019457 15 H 0.147097 16 H 0.155231 17 C -0.606979 18 H 0.194838 19 H 0.192902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026568 2 C -0.049213 3 C 0.103076 4 C -0.092787 5 C 0.005484 6 C -0.008833 11 O -0.572238 12 S 1.215903 13 O -0.691592 14 C 0.282871 17 C -0.219240 APT charges: 1 1 C -0.133457 2 C -0.242766 3 C 0.192397 4 C -0.109764 5 C -0.124417 6 C -0.241852 7 H 0.180702 8 H 0.178508 9 H 0.170478 10 H 0.188374 11 O -0.781099 12 S 1.564307 13 O -0.775169 14 C 0.083835 15 H 0.113387 16 H 0.131733 17 C -0.813849 18 H 0.200801 19 H 0.217866 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047245 2 C -0.064257 3 C 0.192397 4 C -0.109764 5 C 0.046060 6 C -0.053477 11 O -0.781099 12 S 1.564307 13 O -0.775169 14 C 0.328955 17 C -0.395181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4422 Y= -0.9251 Z= -2.6656 Tot= 3.1688 N-N= 3.431223869104D+02 E-N=-6.145757233145D+02 KE=-3.440772589057D+01 Exact polarizability: 119.840 0.604 102.523 -1.176 0.689 50.100 Approx polarizability: 87.921 -0.831 93.843 -2.995 0.624 44.302 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 --- -0.4246 -0.0838 -0.0801 1.3353 1.5699 2.8949 Low frequencies --- 28.0059 97.2798 141.3869 Diagonal vibrational polarizability: 183.5763623 48.7146164 58.7112128 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 -- 28.0054 97.2798 141.3869 Red. masses -- 4.1165 5.3589 2.9725 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6983 9.0570 11.4148 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 0.11 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 0.14 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 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 12 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 13 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 14 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 15 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 16 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 17 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 18 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5610 254.8754 294.3931 Red. masses -- 3.1008 3.3825 7.3366 Frc consts -- 0.0930 0.1295 0.3746 IR Inten -- 5.3640 3.3168 19.5813 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 -0.15 -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 8 -0.01 -0.01 -0.05 -0.03 -0.11 -0.03 0.23 0.18 0.32 12 16 0.00 0.01 -0.02 0.04 -0.07 0.08 -0.03 -0.03 -0.07 13 8 -0.06 -0.05 -0.02 0.22 0.13 0.06 0.03 0.28 -0.09 14 6 -0.01 0.03 -0.08 0.00 -0.06 -0.01 -0.03 -0.07 -0.02 15 1 0.05 0.27 -0.20 0.03 -0.06 -0.02 -0.29 0.16 -0.05 16 1 -0.11 -0.15 -0.27 0.04 -0.05 -0.02 -0.08 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 0.12 -0.16 -0.04 -0.08 -0.09 18 1 -0.11 0.22 -0.09 0.03 0.61 -0.26 -0.04 0.01 -0.10 19 1 0.07 -0.05 -0.22 -0.05 -0.08 -0.61 0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9865 393.0276 410.1067 Red. masses -- 5.8853 9.0065 2.4853 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3462 26.3296 12.1243 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 8 0.10 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 12 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 13 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 14 6 0.07 0.13 -0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 15 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 16 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 17 6 -0.10 0.00 0.05 0.02 0.20 0.10 0.00 0.00 0.00 18 1 -0.18 -0.19 0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 19 1 -0.26 0.04 0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0709 454.8338 568.7219 Red. masses -- 6.2572 2.6992 6.2565 Frc consts -- 0.7043 0.3290 1.1923 IR Inten -- 21.6969 1.4209 1.5861 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 -0.12 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 0.13 11 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 12 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 13 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 14 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 15 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 16 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 17 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 18 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8807 639.1989 663.1476 Red. masses -- 6.2119 3.4223 5.8172 Frc consts -- 1.3793 0.8238 1.5073 IR Inten -- 36.0350 26.3156 68.1715 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 8 0.21 0.17 -0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 12 16 -0.13 -0.02 0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 13 8 0.05 -0.02 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 14 6 -0.03 -0.24 -0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 15 1 -0.03 -0.48 0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 16 1 -0.13 -0.07 0.18 0.00 0.32 0.19 -0.46 0.01 0.02 17 6 0.08 -0.08 -0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 18 1 0.05 -0.07 -0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 19 1 0.12 -0.12 -0.07 0.06 -0.15 -0.23 -0.17 0.10 0.20 16 17 18 A A A Frequencies -- 746.9717 792.7622 828.0621 Red. masses -- 4.9335 1.2668 4.6024 Frc consts -- 1.6219 0.4691 1.8593 IR Inten -- 22.7748 47.7801 13.0778 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 0.11 -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 8 0.03 0.03 -0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 12 16 0.12 0.08 0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 13 8 0.02 0.01 0.06 0.00 0.00 0.01 0.01 0.00 0.01 14 6 0.01 0.06 -0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 15 1 0.02 -0.06 0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 16 1 0.11 0.15 0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 17 6 -0.21 -0.38 -0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 18 1 -0.31 -0.39 -0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 1 -0.22 -0.32 -0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8655 873.4519 897.5135 Red. masses -- 1.9685 2.7174 1.4062 Frc consts -- 0.8476 1.2215 0.6674 IR Inten -- 41.2976 16.6399 10.1520 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 0.16 -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 8 -0.03 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.02 12 16 0.02 -0.01 0.01 0.04 0.03 0.00 0.00 -0.01 0.00 13 8 0.02 0.01 0.05 -0.01 0.00 -0.01 0.01 0.00 0.02 14 6 -0.02 -0.02 0.01 -0.06 -0.11 0.00 -0.01 0.03 -0.06 15 1 -0.04 0.00 0.00 -0.12 -0.08 0.01 -0.04 -0.19 0.05 16 1 -0.05 -0.04 -0.01 -0.16 -0.12 -0.01 0.11 0.19 0.12 17 6 -0.10 0.10 -0.15 -0.22 -0.03 0.11 0.02 0.02 -0.05 18 1 -0.38 -0.47 -0.03 -0.22 0.38 0.02 -0.12 -0.18 -0.02 19 1 -0.02 0.33 0.40 -0.43 -0.16 -0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8628 971.1795 984.4364 Red. masses -- 1.6089 1.7345 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2856 8.7382 0.4734 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 8 0.00 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 12 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.04 0.03 -0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 15 1 -0.05 -0.35 0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 16 1 0.12 0.29 0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 17 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.10 0.02 0.04 0.01 0.00 0.06 0.02 0.01 19 1 -0.15 -0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0124 1070.2210 1092.8776 Red. masses -- 2.3489 5.3079 1.7029 Frc consts -- 1.5492 3.5820 1.1983 IR Inten -- 95.7634 124.2580 39.6683 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 0.03 0.03 -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 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 12 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 13 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 15 1 -0.03 0.01 0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 16 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 17 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 0.01 -0.01 0.03 18 1 0.66 -0.13 0.05 0.14 -0.10 0.02 -0.71 0.06 -0.04 19 1 -0.58 0.05 0.08 0.17 0.09 0.13 0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.5818 1151.5033 1155.3779 Red. masses -- 5.7635 1.2209 1.3545 Frc consts -- 4.2185 0.9538 1.0653 IR Inten -- 37.0918 4.8302 4.0915 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 -0.06 -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 0.15 0.52 0.02 11 8 0.28 -0.18 -0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 12 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 15 1 0.26 0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 16 1 -0.61 0.10 0.18 -0.58 0.00 0.17 -0.15 0.01 0.04 17 6 -0.09 0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 18 1 0.05 0.05 0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 19 1 -0.03 0.10 0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4961 1204.4388 1235.0011 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2110 39.4248 44.0459 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 8 0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.07 -0.01 0.04 -0.01 -0.01 0.00 -0.02 0.01 0.01 15 1 -0.42 0.00 0.11 0.02 0.01 -0.01 0.04 -0.08 0.03 16 1 0.29 -0.07 -0.13 -0.03 0.01 0.02 -0.01 -0.05 -0.07 17 6 0.03 -0.02 0.00 -0.07 -0.07 -0.04 -0.04 0.04 0.02 18 1 -0.02 -0.05 0.00 0.40 0.48 -0.09 0.24 -0.42 0.12 19 1 0.10 -0.04 -0.06 0.45 0.22 0.46 0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7010 1245.3263 1275.7800 Red. masses -- 1.1665 1.2191 1.4375 Frc consts -- 1.0613 1.1139 1.3785 IR Inten -- 19.1378 4.1082 45.8295 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 0.21 -0.28 -0.06 -0.02 0.06 0.01 8 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 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 0.07 0.00 0.22 0.35 0.00 11 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 15 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 16 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 17 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 18 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 37 38 39 A A A Frequencies -- 1282.1420 1304.3065 1347.7550 Red. masses -- 2.0731 1.3129 4.2125 Frc consts -- 2.0079 1.3160 4.5082 IR Inten -- 32.7699 16.5370 1.8474 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 0.06 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 -0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 11 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.01 0.00 12 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.14 -0.07 0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 15 1 0.06 0.01 -0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 16 1 0.09 -0.04 -0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 17 6 0.09 -0.07 -0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 18 1 0.00 0.10 -0.04 0.12 -0.02 0.02 0.07 0.00 0.04 19 1 0.09 0.01 0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8783 1535.4420 1645.0218 Red. masses -- 4.6873 4.9085 10.4021 Frc consts -- 6.0319 6.8181 16.5850 IR Inten -- 18.4543 35.5879 0.9494 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 0.20 0.01 2 6 0.00 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 0.02 -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 0.03 0.14 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 15 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 16 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 17 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.5751 2647.9002 2663.5025 Red. masses -- 10.6781 1.0840 1.0861 Frc consts -- 17.0779 4.4781 4.5396 IR Inten -- 16.7057 51.2405 102.2919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.09 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 0.22 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 0.05 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 0.06 0.03 -0.01 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.02 -0.01 0.08 0.00 0.00 0.00 15 1 0.10 0.01 -0.02 -0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 0.14 0.02 -0.01 -0.09 0.45 -0.33 0.00 0.00 0.00 17 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 0.06 -0.02 0.03 0.00 0.00 0.01 0.06 -0.16 -0.71 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.5676 2732.0979 2747.7402 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7577 IR Inten -- 65.5765 102.8465 26.3826 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 0.62 0.07 10 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.22 -0.09 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 0.20 0.52 0.01 0.01 0.02 0.00 0.01 0.02 16 1 -0.15 0.62 -0.51 -0.01 0.03 -0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4730 2757.7606 2767.2884 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.0404 205.8468 130.6685 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 0.62 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.903042448.982862931.54105 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 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) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14875 0.73694 0.61563 Zero-point vibrational energy 355783.5 (Joules/Mol) 85.03429 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.29 139.96 203.42 324.53 366.71 (Kelvin) 423.57 487.73 565.48 590.05 628.85 654.40 818.26 883.24 919.66 954.12 1074.72 1140.61 1191.40 1229.96 1256.70 1291.32 1358.01 1397.31 1416.38 1522.24 1539.81 1572.41 1603.63 1656.75 1662.33 1672.57 1732.92 1776.89 1787.97 1791.74 1835.56 1844.71 1876.60 1939.12 2126.33 2209.16 2366.82 2370.49 3809.73 3832.18 3901.34 3930.87 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099711 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.329 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 25.885 Vibration 1 0.593 1.984 5.966 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 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 0.136892D-45 -45.863623 -105.604895 Total V=0 0.293001D+17 16.466869 37.916366 Vib (Bot) 0.181912D-59 -59.740139 -137.556754 Vib (Bot) 1 0.739382D+01 0.868869 2.000645 Vib (Bot) 2 0.211076D+01 0.324439 0.747048 Vib (Bot) 3 0.143761D+01 0.157642 0.362983 Vib (Bot) 4 0.874875D+00 -0.058054 -0.133674 Vib (Bot) 5 0.763970D+00 -0.116924 -0.269226 Vib (Bot) 6 0.648020D+00 -0.188412 -0.433834 Vib (Bot) 7 0.548116D+00 -0.261128 -0.601269 Vib (Bot) 8 0.455798D+00 -0.341227 -0.785705 Vib (Bot) 9 0.431371D+00 -0.365149 -0.840787 Vib (Bot) 10 0.396442D+00 -0.401820 -0.925225 Vib (Bot) 11 0.375550D+00 -0.425332 -0.979364 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305792 Vib (Bot) 13 0.239760D+00 -0.620223 -1.428115 Vib (V=0) 0.389361D+03 2.590353 5.964508 Vib (V=0) 1 0.791071D+01 0.898215 2.068218 Vib (V=0) 2 0.266917D+01 0.426377 0.981768 Vib (V=0) 3 0.202208D+01 0.305798 0.704127 Vib (V=0) 4 0.150767D+01 0.178307 0.410568 Vib (V=0) 5 0.141304D+01 0.150156 0.345747 Vib (V=0) 6 0.131849D+01 0.120078 0.276489 Vib (V=0) 7 0.124191D+01 0.094090 0.216651 Vib (V=0) 8 0.117657D+01 0.070619 0.162607 Vib (V=0) 9 0.116036D+01 0.064594 0.148734 Vib (V=0) 10 0.113810D+01 0.056179 0.129357 Vib (V=0) 11 0.112533D+01 0.051280 0.118076 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023052 0.053079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879026D+06 5.944002 13.686570 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033744 -0.000033211 0.000028073 2 6 0.000067802 -0.000011306 -0.000013015 3 6 -0.000011153 0.000043078 -0.000022766 4 6 -0.000022830 -0.000031680 0.000016662 5 6 0.000046095 -0.000003729 -0.000005834 6 6 -0.000026803 0.000050674 -0.000016307 7 1 0.000005239 0.000004166 -0.000005866 8 1 -0.000009816 -0.000002238 -0.000004150 9 1 -0.000007394 -0.000004343 0.000005858 10 1 0.000002061 -0.000006492 0.000006810 11 8 -0.000016304 -0.000029571 -0.000015633 12 16 0.000000869 0.000012943 -0.000020480 13 8 0.000002787 0.000015214 0.000031074 14 6 0.000006678 0.000020284 -0.000002250 15 1 0.000002794 -0.000013355 0.000004920 16 1 0.000002255 -0.000015676 -0.000000139 17 6 -0.000001224 -0.000002181 0.000017118 18 1 0.000002826 0.000004874 -0.000004083 19 1 -0.000010138 0.000002551 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067802 RMS 0.000020046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035738 RMS 0.000010219 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25458 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37868 0.40881 Eigenvalues --- 0.48195 0.49692 0.52483 0.53145 0.53979 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 69.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063096 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00003 0.00000 -0.00017 -0.00017 2.63290 R2 2.64547 0.00003 0.00000 0.00018 0.00018 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66230 0.00004 0.00000 0.00018 0.00018 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65475 -0.00003 0.00000 -0.00017 -0.00017 2.65458 R7 2.81651 0.00002 0.00000 0.00001 0.00001 2.81652 R8 2.65754 0.00001 0.00000 0.00015 0.00015 2.65769 R9 2.84451 -0.00001 0.00000 0.00000 0.00000 2.84451 R10 2.63349 -0.00003 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18866 -0.00003 0.00000 -0.00018 -0.00018 3.18848 R14 2.69688 0.00000 0.00000 0.00002 0.00002 2.69690 R15 2.76661 -0.00003 0.00000 -0.00007 -0.00007 2.76654 R16 3.44484 0.00000 0.00000 0.00006 0.00006 3.44490 R17 2.10125 -0.00001 0.00000 -0.00001 -0.00001 2.10124 R18 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R19 2.09680 0.00000 0.00000 -0.00001 -0.00001 2.09679 R20 2.09413 0.00000 0.00000 -0.00003 -0.00003 2.09409 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A4 2.10870 0.00000 0.00000 -0.00003 -0.00003 2.10868 A5 2.08660 0.00001 0.00000 0.00016 0.00016 2.08676 A6 2.08788 -0.00001 0.00000 -0.00014 -0.00014 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05701 0.00001 0.00000 0.00007 0.00007 2.05707 A9 2.14556 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.16001 0.00000 0.00000 0.00005 0.00005 2.16006 A12 2.03660 -0.00001 0.00000 -0.00009 -0.00009 2.03651 A13 2.10887 0.00000 0.00000 -0.00004 -0.00004 2.10883 A14 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A15 2.08570 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00016 -0.00016 2.09642 A18 2.09718 0.00001 0.00000 0.00014 0.00014 2.09731 A19 2.05586 0.00001 0.00000 0.00017 0.00017 2.05603 A20 1.91642 0.00000 0.00000 -0.00004 -0.00004 1.91639 A21 1.69652 0.00000 0.00000 0.00006 0.00006 1.69659 A22 1.87766 0.00000 0.00000 0.00001 0.00001 1.87767 A23 2.00151 0.00001 0.00000 0.00007 0.00007 2.00158 A24 1.92892 -0.00001 0.00000 -0.00017 -0.00017 1.92875 A25 1.95183 -0.00001 0.00000 0.00000 0.00000 1.95183 A26 1.88239 0.00000 0.00000 -0.00006 -0.00006 1.88234 A27 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A28 1.90880 0.00001 0.00000 0.00017 0.00017 1.90897 A29 1.98426 0.00000 0.00000 -0.00001 -0.00001 1.98425 A30 1.91361 0.00000 0.00000 -0.00013 -0.00013 1.91348 A31 1.93627 0.00001 0.00000 0.00017 0.00017 1.93645 A32 1.87505 0.00000 0.00000 -0.00002 -0.00002 1.87503 A33 1.89567 -0.00001 0.00000 -0.00008 -0.00008 1.89559 A34 1.85346 0.00000 0.00000 0.00006 0.00006 1.85352 D1 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D2 3.13883 0.00000 0.00000 -0.00006 -0.00006 3.13877 D3 -3.13922 0.00000 0.00000 -0.00002 -0.00002 -3.13924 D4 -0.00066 0.00000 0.00000 -0.00004 -0.00004 -0.00070 D5 -0.00155 0.00000 0.00000 -0.00031 -0.00031 -0.00185 D6 -3.14047 0.00000 0.00000 -0.00031 -0.00031 -3.14078 D7 3.13794 0.00000 0.00000 -0.00032 -0.00032 3.13762 D8 -0.00098 0.00000 0.00000 -0.00033 -0.00033 -0.00131 D9 -0.00063 0.00001 0.00000 0.00050 0.00050 -0.00014 D10 -3.12279 0.00001 0.00000 0.00083 0.00083 -3.12195 D11 -3.13919 0.00000 0.00000 0.00052 0.00052 -3.13867 D12 0.02184 0.00001 0.00000 0.00085 0.00085 0.02270 D13 0.00226 -0.00001 0.00000 -0.00062 -0.00062 0.00164 D14 3.11420 -0.00001 0.00000 -0.00080 -0.00080 3.11340 D15 3.12337 -0.00001 0.00000 -0.00097 -0.00097 3.12240 D16 -0.04787 -0.00001 0.00000 -0.00115 -0.00115 -0.04902 D17 -2.75807 0.00000 0.00000 0.00054 0.00054 -2.75754 D18 1.42614 0.00000 0.00000 0.00066 0.00066 1.42680 D19 -0.61552 0.00000 0.00000 0.00056 0.00056 -0.61497 D20 0.40374 0.00000 0.00000 0.00088 0.00088 0.40462 D21 -1.69523 0.00000 0.00000 0.00100 0.00100 -1.69422 D22 2.54629 0.00000 0.00000 0.00091 0.00091 2.54719 D23 -0.00359 0.00000 0.00000 0.00029 0.00029 -0.00330 D24 3.13575 0.00000 0.00000 0.00031 0.00031 3.13606 D25 -3.11759 0.00000 0.00000 0.00046 0.00046 -3.11714 D26 0.02175 0.00000 0.00000 0.00048 0.00048 0.02222 D27 0.23436 0.00000 0.00000 0.00048 0.00048 0.23483 D28 -1.89765 0.00000 0.00000 0.00063 0.00063 -1.89702 D29 2.25453 0.00000 0.00000 0.00054 0.00054 2.25507 D30 -2.93611 0.00000 0.00000 0.00030 0.00030 -2.93581 D31 1.21507 0.00000 0.00000 0.00046 0.00046 1.21553 D32 -0.91593 0.00000 0.00000 0.00036 0.00036 -0.91557 D33 0.00322 0.00000 0.00000 0.00018 0.00018 0.00340 D34 -3.14104 0.00000 0.00000 0.00019 0.00019 -3.14086 D35 -3.13612 0.00000 0.00000 0.00016 0.00016 -3.13596 D36 0.00280 0.00000 0.00000 0.00017 0.00017 0.00297 D37 -0.88387 -0.00001 0.00000 -0.00048 -0.00048 -0.88435 D38 1.06499 -0.00001 0.00000 -0.00045 -0.00045 1.06454 D39 -0.84786 0.00000 0.00000 0.00030 0.00030 -0.84756 D40 1.30920 -0.00001 0.00000 0.00008 0.00008 1.30928 D41 -2.96312 0.00001 0.00000 0.00025 0.00025 -2.96287 D42 -0.79633 0.00000 0.00000 -0.00014 -0.00014 -0.79647 D43 1.32426 0.00000 0.00000 -0.00032 -0.00032 1.32394 D44 -2.96103 0.00000 0.00000 -0.00030 -0.00030 -2.96133 D45 1.18410 0.00000 0.00000 -0.00015 -0.00015 1.18395 D46 -2.97850 0.00000 0.00000 -0.00033 -0.00033 -2.97883 D47 -0.98060 -0.00001 0.00000 -0.00031 -0.00031 -0.98091 Item Value Threshold Converged? 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IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:20:31 2017.