Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5956. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\optimise to m in\optimisisation of ts to minimum2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 3.1376 -1.07282 -0.05658 C 1.86471 -1.63145 -0.17855 C 0.74497 -0.80673 -0.38278 C 0.91892 0.58957 -0.44246 C 2.19981 1.14278 -0.31615 C 3.30812 0.31441 -0.13149 H -0.64973 -2.44879 -0.20141 H 4.00144 -1.71858 0.09597 H 1.74122 -2.71137 -0.12284 C -0.59797 -1.40825 -0.57201 C -0.28685 1.47301 -0.59194 H 2.33191 2.22336 -0.3599 H 4.30279 0.74683 -0.04013 H -0.71368 1.44006 -1.61301 O -0.48063 -0.99714 1.37709 O -1.11902 1.48561 1.17417 S -1.63038 -0.114 1.16552 H -0.83071 -1.4818 -1.65782 H -0.09439 2.52916 -0.31529 Add virtual bond connecting atoms O15 and C10 Dist= 3.77D+00. Add virtual bond connecting atoms O16 and C11 Dist= 3.69D+00. Add virtual bond connecting atoms O16 and H19 Dist= 3.94D+00. The following ModRedundant input section has been read: B 10 17 F B 11 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4056 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4084 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.401 estimate D2E/DX2 ! ! R9 R(4,11) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3959 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1058 estimate D2E/DX2 ! ! R14 R(10,15) 1.9954 estimate D2E/DX2 ! ! R15 R(10,17) 2.4 Frozen ! ! R16 R(10,18) 1.1129 estimate D2E/DX2 ! ! R17 R(11,14) 1.1072 estimate D2E/DX2 ! ! R18 R(11,16) 1.9524 Frozen ! ! R19 R(11,19) 1.1086 estimate D2E/DX2 ! ! R20 R(15,17) 1.4651 estimate D2E/DX2 ! ! R21 R(16,17) 1.6794 estimate D2E/DX2 ! ! R22 R(16,19) 2.0874 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2138 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8885 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2974 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.752 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9488 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3063 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1149 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5554 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0402 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2174 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7048 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2325 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9261 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8413 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9001 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0394 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0596 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4049 estimate D2E/DX2 ! ! A20 A(3,10,15) 74.8504 estimate D2E/DX2 ! ! A21 A(3,10,18) 109.9091 estimate D2E/DX2 ! ! A22 A(7,10,15) 82.4874 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.7744 estimate D2E/DX2 ! ! A24 A(4,11,14) 112.5632 estimate D2E/DX2 ! ! A25 A(4,11,16) 104.827 estimate D2E/DX2 ! ! A26 A(4,11,19) 113.333 estimate D2E/DX2 ! ! A27 A(14,11,16) 132.0756 estimate D2E/DX2 ! ! A28 A(14,11,19) 108.9904 estimate D2E/DX2 ! ! A29 A(10,15,17) 86.3875 estimate D2E/DX2 ! ! A30 A(11,16,17) 96.833 estimate D2E/DX2 ! ! A31 A(17,16,19) 128.4595 estimate D2E/DX2 ! ! A32 A(15,17,16) 109.5388 estimate D2E/DX2 ! ! A33 L(15,10,18,3,-1) 184.7595 estimate D2E/DX2 ! ! A34 L(15,10,18,3,-2) 191.3159 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2532 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7733 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6572 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1371 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6075 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7452 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4821 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1652 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.963 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2856 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5179 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2335 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8207 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9666 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.4199 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.7928 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.303 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 94.3436 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -96.9723 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -162.4706 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -87.4299 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 81.2542 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0306 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8347 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.7845 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.0808 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -73.7651 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 75.6234 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 161.9716 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 108.4627 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -102.1488 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -15.8006 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7481 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.6047 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.1173 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.5299 estimate D2E/DX2 ! ! D37 D(3,10,15,17) 119.0583 estimate D2E/DX2 ! ! D38 D(7,10,15,17) -125.2202 estimate D2E/DX2 ! ! D39 D(4,11,16,17) -68.8912 estimate D2E/DX2 ! ! D40 D(14,11,16,17) 71.7986 estimate D2E/DX2 ! ! D41 D(10,15,17,16) -104.7993 estimate D2E/DX2 ! ! D42 D(11,16,17,15) 74.6604 estimate D2E/DX2 ! ! D43 D(19,16,17,15) 75.174 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 109 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137601 -1.072816 -0.056578 2 6 0 1.864712 -1.631451 -0.178551 3 6 0 0.744968 -0.806730 -0.382783 4 6 0 0.918922 0.589570 -0.442465 5 6 0 2.199810 1.142778 -0.316152 6 6 0 3.308123 0.314407 -0.131492 7 1 0 -0.649731 -2.448791 -0.201411 8 1 0 4.001441 -1.718583 0.095969 9 1 0 1.741221 -2.711366 -0.122841 10 6 0 -0.597969 -1.408255 -0.572010 11 6 0 -0.286850 1.473006 -0.591944 12 1 0 2.331912 2.223362 -0.359902 13 1 0 4.302793 0.746831 -0.040127 14 1 0 -0.713682 1.440064 -1.613009 15 8 0 -0.480634 -0.997144 1.377095 16 8 0 -1.119015 1.485613 1.174173 17 16 0 -1.630384 -0.114000 1.165524 18 1 0 -0.830707 -1.481801 -1.657824 19 1 0 -0.094386 2.529157 -0.315293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.429383 1.405597 0.000000 4 C 2.799102 2.428395 1.408359 0.000000 5 C 2.419853 2.797780 2.433431 1.400953 0.000000 6 C 1.399671 2.423224 2.808889 2.425016 1.395943 7 H 4.032142 2.644048 2.162047 3.427888 4.586111 8 H 1.089268 2.156053 3.415450 3.888368 3.406333 9 H 2.153860 1.088380 2.165116 3.416799 3.886142 10 C 3.785852 2.503882 1.483617 2.511781 3.794839 11 C 4.300545 3.799706 2.511094 1.502228 2.523606 12 H 3.406748 3.887254 3.420581 2.161628 1.089508 13 H 2.160800 3.408757 3.897317 3.411333 2.157661 14 H 4.854835 4.259107 2.947745 2.181492 3.202913 15 O 3.892655 2.884965 2.153027 2.790558 3.825066 16 O 5.116551 4.522010 3.339668 2.751291 3.654204 17 S 5.014633 4.040407 2.918806 3.095093 4.294792 18 H 4.298689 3.078299 2.136399 2.971343 4.227592 19 H 4.846327 4.600807 3.440525 2.192023 2.680556 6 7 8 9 10 6 C 0.000000 7 H 4.827500 0.000000 8 H 2.159971 4.717525 0.000000 9 H 3.407427 2.406610 2.478324 0.000000 10 C 4.291757 1.105775 4.658012 2.715080 0.000000 11 C 3.805023 3.957864 5.389704 4.673553 2.898078 12 H 2.156216 5.544757 4.305122 4.975606 4.670956 13 H 1.088442 5.896228 2.487489 4.304372 5.380034 14 H 4.431356 4.137619 5.927060 5.047922 3.034796 15 O 4.283769 2.151174 4.717070 3.181980 1.995442 16 O 4.761936 4.194281 6.135835 5.241930 3.419812 17 S 5.123928 2.877749 5.952822 4.446787 2.400000 18 H 4.762979 1.757544 5.146019 3.237718 1.112910 19 H 4.063984 5.010124 5.915085 5.556039 3.977777 11 12 13 14 15 11 C 0.000000 12 H 2.734007 0.000000 13 H 4.679386 2.483299 0.000000 14 H 1.107179 3.385185 5.302787 0.000000 15 O 3.164855 4.615109 5.284992 3.864585 0.000000 16 O 1.952390 3.847929 5.605027 2.816870 2.571535 17 S 2.722566 4.846646 6.115326 3.312960 1.465139 18 H 3.187909 5.041329 5.825510 2.924551 3.093246 19 H 1.108618 2.445899 4.752640 1.803807 3.930416 16 17 18 19 16 O 0.000000 17 S 1.679385 0.000000 18 H 4.112040 3.237538 0.000000 19 H 2.087429 3.396820 4.293290 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 -2.764920 -0.695589 -0.421932 2 6 0 -1.642243 -1.362842 0.069563 3 6 0 -0.529690 -0.636291 0.527875 4 6 0 -0.552284 0.770556 0.466681 5 6 0 -1.682093 1.432850 -0.030880 6 6 0 -2.789296 0.703141 -0.467091 7 1 0 0.665913 -2.414442 0.816252 8 1 0 -3.625628 -1.265145 -0.770201 9 1 0 -1.632820 -2.450613 0.104711 10 6 0 0.637362 -1.347474 1.105221 11 6 0 0.663850 1.542683 0.892742 12 1 0 -1.696521 2.521159 -0.079896 13 1 0 -3.668101 1.220790 -0.847155 14 1 0 0.798667 1.550491 1.991654 15 8 0 1.087697 -1.084169 -0.820826 16 8 0 1.929379 1.333676 -0.579189 17 16 0 2.233727 -0.301962 -0.350294 18 1 0 0.564546 -1.356050 2.215713 19 1 0 0.673591 2.586949 0.520658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8741883 0.8329961 0.6789811 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 345.2637844785 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) = 0.156418957615 A.U. after 27 cycles NFock= 26 Conv=0.93D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.13799 -1.09404 -0.99835 -0.98123 -0.96842 Alpha occ. eigenvalues -- -0.88046 -0.83238 -0.77639 -0.75782 -0.71418 Alpha occ. eigenvalues -- -0.62132 -0.58701 -0.57511 -0.56454 -0.55665 Alpha occ. eigenvalues -- -0.53291 -0.51590 -0.49969 -0.47604 -0.47117 Alpha occ. eigenvalues -- -0.46022 -0.45586 -0.43201 -0.40630 -0.39143 Alpha occ. eigenvalues -- -0.37596 -0.35486 -0.33094 -0.27561 Alpha virt. eigenvalues -- -0.04548 -0.03747 0.01856 0.02973 0.03319 Alpha virt. eigenvalues -- 0.04978 0.10292 0.12755 0.15634 0.17047 Alpha virt. eigenvalues -- 0.17580 0.17816 0.18699 0.18965 0.19206 Alpha virt. eigenvalues -- 0.19502 0.19753 0.21061 0.21110 0.21704 Alpha virt. eigenvalues -- 0.21848 0.22550 0.22698 0.23072 0.23338 Alpha virt. eigenvalues -- 0.23793 0.25948 0.26351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247960 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.748024 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.192257 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066478 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222095 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.842288 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860538 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837145 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.478348 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.954288 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861147 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847538 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845221 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.674135 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.605103 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.926139 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884455 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.850810 Mulliken charges: 1 1 C -0.056031 2 C -0.247960 3 C 0.251976 4 C -0.192257 5 C -0.066478 6 C -0.222095 7 H 0.157712 8 H 0.139462 9 H 0.162855 10 C -0.478348 11 C 0.045712 12 H 0.138853 13 H 0.152462 14 H 0.154779 15 O -0.674135 16 O -0.605103 17 S 1.073861 18 H 0.115545 19 H 0.149190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083431 2 C -0.085105 3 C 0.251976 4 C -0.192257 5 C 0.072375 6 C -0.069634 10 C -0.205092 11 C 0.349681 15 O -0.674135 16 O -0.605103 17 S 1.073861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4839 Y= 1.5775 Z= 3.1660 Tot= 3.5702 N-N= 3.452637844785D+02 E-N=-6.200998229158D+02 KE=-3.406531952610D+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 -0.007054513 -0.008228754 -0.000550194 2 6 0.015952705 -0.003240482 0.001593779 3 6 -0.025616028 -0.004902962 -0.008220770 4 6 -0.036363287 0.019007704 -0.001875532 5 6 0.009910431 0.001974125 0.005291668 6 6 -0.002777227 0.010330521 -0.002204911 7 1 -0.011770994 0.012817059 0.005183381 8 1 0.000150061 -0.000038660 0.000121110 9 1 -0.000840026 0.000159453 0.001131206 10 6 0.004983169 -0.003362755 -0.065942399 11 6 0.046085772 0.023681169 0.047082572 12 1 0.000249429 -0.000064487 0.000351375 13 1 -0.000558099 -0.000118234 -0.000118577 14 1 -0.025717365 -0.013839533 0.025672880 15 8 -0.004696044 0.012662226 0.102897818 16 8 0.001700976 -0.060377425 -0.086052291 17 16 0.046171752 0.007500398 -0.035627623 18 1 -0.008805662 0.009360362 0.013437999 19 1 -0.001005049 -0.003319726 -0.002171493 ------------------------------------------------------------------- Cartesian Forces: Max 0.102897818 RMS 0.026438768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080493226 RMS 0.015798331 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01276 0.01317 0.01596 0.01841 0.02072 Eigenvalues --- 0.02087 0.02103 0.02117 0.02118 0.02130 Eigenvalues --- 0.02239 0.03191 0.04313 0.04898 0.07153 Eigenvalues --- 0.08014 0.09609 0.10084 0.11854 0.13043 Eigenvalues --- 0.13770 0.15199 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.19755 0.21999 0.22611 0.23309 Eigenvalues --- 0.24615 0.31142 0.31365 0.32294 0.32901 Eigenvalues --- 0.33051 0.33260 0.34870 0.34897 0.34993 Eigenvalues --- 0.35001 0.37266 0.40300 0.41497 0.44376 Eigenvalues --- 0.45273 0.45851 0.46205 0.813981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.41671905D-02 EMin= 1.27616873D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.03032977 RMS(Int)= 0.00387154 Iteration 2 RMS(Cart)= 0.00377758 RMS(Int)= 0.00058972 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00058962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058962 Iteration 1 RMS(Cart)= 0.00004151 RMS(Int)= 0.00002554 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00002815 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00003005 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00003082 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00003110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 -0.00469 0.00000 -0.00476 -0.00470 2.63227 R2 2.64499 0.00858 0.00000 0.00713 0.00719 2.65218 R3 2.05842 0.00016 0.00000 0.00018 0.00018 2.05860 R4 2.65619 0.00996 0.00000 0.00988 0.00987 2.66607 R5 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R6 2.66141 0.01017 0.00000 0.01073 0.01017 2.67159 R7 2.80363 -0.01067 0.00000 -0.01387 -0.01373 2.78990 R8 2.64742 0.00641 0.00000 0.00645 0.00639 2.65380 R9 2.83880 -0.03534 0.00000 -0.04272 -0.04333 2.79547 R10 2.63795 -0.00538 0.00000 -0.00538 -0.00537 2.63258 R11 2.05887 -0.00005 0.00000 -0.00006 -0.00006 2.05882 R12 2.05686 -0.00057 0.00000 -0.00066 -0.00066 2.05620 R13 2.08961 -0.00977 0.00000 -0.01188 -0.01188 2.07773 R14 3.77084 0.08049 0.00000 0.23954 0.23965 4.01049 R15 4.53534 -0.04394 0.00000 0.00000 0.00000 4.53534 R16 2.10309 -0.01189 0.00000 -0.01473 -0.01473 2.08837 R17 2.09226 -0.01335 0.00000 -0.01629 -0.01629 2.07597 R18 3.68948 -0.05847 0.00000 0.00000 0.00000 3.68948 R19 2.09498 -0.00748 0.00000 -0.01356 -0.01383 2.08115 R20 2.76871 -0.01379 0.00000 -0.00782 -0.00686 2.76185 R21 3.17358 -0.04341 0.00000 -0.04648 -0.04606 3.12752 R22 3.94467 -0.00729 0.00000 0.03329 0.03346 3.97813 A1 2.09813 0.00275 0.00000 0.00319 0.00320 2.10133 A2 2.09245 -0.00131 0.00000 -0.00147 -0.00147 2.09098 A3 2.09261 -0.00144 0.00000 -0.00172 -0.00173 2.09088 A4 2.09959 -0.00073 0.00000 -0.00024 -0.00030 2.09929 A5 2.09007 0.00108 0.00000 0.00160 0.00163 2.09170 A6 2.09350 -0.00034 0.00000 -0.00134 -0.00131 2.09219 A7 2.08229 -0.00375 0.00000 -0.00480 -0.00484 2.07745 A8 2.09640 0.00638 0.00000 0.00584 0.00602 2.10242 A9 2.10409 -0.00265 0.00000 -0.00105 -0.00120 2.10289 A10 2.09510 0.00164 0.00000 0.00199 0.00229 2.09738 A11 2.08074 -0.00266 0.00000 0.00160 0.00067 2.08141 A12 2.10670 0.00110 0.00000 -0.00336 -0.00275 2.10394 A13 2.09845 -0.00147 0.00000 -0.00139 -0.00156 2.09689 A14 2.09311 0.00104 0.00000 0.00133 0.00141 2.09452 A15 2.09162 0.00043 0.00000 0.00007 0.00015 2.09177 A16 2.09265 0.00157 0.00000 0.00127 0.00122 2.09387 A17 2.09508 -0.00066 0.00000 -0.00038 -0.00035 2.09473 A18 2.09544 -0.00091 0.00000 -0.00089 -0.00087 2.09457 A19 1.96184 0.01437 0.00000 0.04286 0.04216 2.00400 A20 1.30639 0.00550 0.00000 0.01852 0.01926 1.32564 A21 1.91828 0.00521 0.00000 0.02285 0.02200 1.94027 A22 1.43968 -0.00688 0.00000 -0.02101 -0.02145 1.41823 A23 1.82866 0.00265 0.00000 0.01443 0.01274 1.84140 A24 1.96460 0.00887 0.00000 0.02379 0.02206 1.98666 A25 1.82958 0.00997 0.00000 0.01325 0.01139 1.84097 A26 1.97803 -0.00469 0.00000 0.01813 0.01767 1.99570 A27 2.30515 -0.03708 0.00000 -0.08944 -0.08894 2.21621 A28 1.90224 0.00337 0.00000 0.02567 0.02547 1.92771 A29 1.50775 -0.04356 0.00000 -0.08078 -0.07929 1.42846 A30 1.69006 0.02576 0.00000 0.04312 0.04437 1.73442 A31 2.24204 0.02720 0.00000 0.03613 0.03702 2.27906 A32 1.91181 0.01086 0.00000 0.02399 0.02527 1.93708 A33 3.22466 0.01071 0.00000 0.04137 0.04125 3.26592 A34 3.33909 0.00456 0.00000 0.02687 0.02780 3.36689 D1 0.00442 -0.00008 0.00000 0.00033 0.00033 0.00475 D2 3.13764 0.00055 0.00000 0.00368 0.00354 3.14118 D3 -3.13561 -0.00019 0.00000 -0.00097 -0.00090 -3.13651 D4 -0.00239 0.00044 0.00000 0.00238 0.00231 -0.00008 D5 0.01060 0.00007 0.00000 -0.00010 0.00000 0.01060 D6 -3.13715 0.00013 0.00000 -0.00022 -0.00020 -3.13735 D7 -3.13255 0.00018 0.00000 0.00120 0.00123 -3.13132 D8 0.00288 0.00025 0.00000 0.00108 0.00103 0.00392 D9 -0.01681 0.00029 0.00000 0.00144 0.00126 -0.01555 D10 3.09422 -0.00023 0.00000 0.00078 0.00046 3.09468 D11 3.13318 -0.00035 0.00000 -0.00193 -0.00197 3.13121 D12 -0.03898 -0.00087 0.00000 -0.00260 -0.00277 -0.04175 D13 0.01432 -0.00037 0.00000 -0.00332 -0.00305 0.01127 D14 -3.08865 -0.00282 0.00000 -0.01007 -0.00964 -3.09829 D15 -3.09656 -0.00001 0.00000 -0.00277 -0.00239 -3.09895 D16 0.08365 -0.00246 0.00000 -0.00953 -0.00898 0.07467 D17 0.33690 0.00659 0.00000 0.02001 0.02055 0.35745 D18 1.64661 -0.00419 0.00000 -0.01164 -0.01083 1.63578 D19 -1.69249 -0.00875 0.00000 -0.03852 -0.03863 -1.73112 D20 -2.83565 0.00605 0.00000 0.01928 0.01968 -2.81597 D21 -1.52594 -0.00473 0.00000 -0.01238 -0.01170 -1.53764 D22 1.41815 -0.00929 0.00000 -0.03925 -0.03950 1.37865 D23 0.00053 0.00029 0.00000 0.00349 0.00333 0.00386 D24 -3.13871 -0.00040 0.00000 -0.00018 -0.00020 -3.13890 D25 3.10292 0.00270 0.00000 0.01046 0.01009 3.11301 D26 -0.03632 0.00200 0.00000 0.00679 0.00656 -0.02976 D27 -1.28744 0.01996 0.00000 0.07212 0.07312 -1.21432 D28 1.31988 -0.01716 0.00000 -0.02810 -0.02834 1.29154 D29 2.82694 0.01201 0.00000 0.00389 0.00362 2.83056 D30 1.89303 0.01748 0.00000 0.06519 0.06639 1.95942 D31 -1.78283 -0.01964 0.00000 -0.03503 -0.03507 -1.81790 D32 -0.27577 0.00953 0.00000 -0.00304 -0.00311 -0.27888 D33 -0.01306 -0.00015 0.00000 -0.00178 -0.00180 -0.01485 D34 3.13469 -0.00021 0.00000 -0.00166 -0.00160 3.13309 D35 3.12619 0.00055 0.00000 0.00189 0.00172 3.12791 D36 -0.00925 0.00048 0.00000 0.00201 0.00192 -0.00733 D37 2.07796 -0.00740 0.00000 -0.01540 -0.01445 2.06351 D38 -2.18550 0.00899 0.00000 0.03309 0.03303 -2.15248 D39 -1.20238 0.02041 0.00000 0.04903 0.04829 -1.15409 D40 1.25312 -0.00052 0.00000 -0.01546 -0.01329 1.23983 D41 -1.82909 0.00910 0.00000 0.02494 0.02412 -1.80497 D42 1.30307 0.01988 0.00000 0.03793 0.03818 1.34125 D43 1.31203 0.00619 0.00000 0.02019 0.02071 1.33274 Item Value Threshold Converged? Maximum Force 0.089502 0.000450 NO RMS Force 0.013621 0.000300 NO Maximum Displacement 0.226009 0.001800 NO RMS Displacement 0.033110 0.001200 NO Predicted change in Energy=-3.646121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142970 -1.070636 -0.061137 2 6 0 1.874160 -1.631254 -0.188010 3 6 0 0.748781 -0.805426 -0.392821 4 6 0 0.927123 0.595945 -0.447802 5 6 0 2.210560 1.149912 -0.313423 6 6 0 3.314762 0.320588 -0.129885 7 1 0 -0.695528 -2.428555 -0.217620 8 1 0 4.007187 -1.715910 0.092063 9 1 0 1.751311 -2.711310 -0.133678 10 6 0 -0.589272 -1.398378 -0.586828 11 6 0 -0.255976 1.469600 -0.606927 12 1 0 2.344601 2.230363 -0.353697 13 1 0 4.309193 0.751691 -0.033948 14 1 0 -0.728424 1.401048 -1.596331 15 8 0 -0.497198 -1.005390 1.496693 16 8 0 -1.153511 1.452276 1.126844 17 16 0 -1.624214 -0.133775 1.170917 18 1 0 -0.855929 -1.439664 -1.658497 19 1 0 -0.082451 2.522734 -0.335530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392935 0.000000 3 C 2.431561 1.410821 0.000000 4 C 2.799460 2.434088 1.413743 0.000000 5 C 2.421543 2.804243 2.442631 1.404332 0.000000 6 C 1.403476 2.426603 2.814480 2.424399 1.393099 7 H 4.074616 2.690699 2.179742 3.439997 4.610852 8 H 1.089366 2.153000 3.417791 3.888819 3.406643 9 H 2.152623 1.088376 2.169012 3.422849 3.892589 10 C 3.783305 2.506348 1.476353 2.509205 3.795733 11 C 4.278262 3.785270 2.496221 1.479297 2.504426 12 H 3.408750 3.893694 3.429895 2.165507 1.089478 13 H 2.163722 3.410506 3.902555 3.410855 2.154286 14 H 4.842906 4.236941 2.915322 2.169827 3.216606 15 O 3.960040 2.975445 2.272161 2.893791 3.905612 16 O 5.122122 4.517056 3.320439 2.746243 3.671889 17 S 5.012157 4.040761 2.920188 3.108386 4.307739 18 H 4.321913 3.106835 2.139928 2.964585 4.233023 19 H 4.836419 4.594095 3.430872 2.178156 2.672645 6 7 8 9 10 6 C 0.000000 7 H 4.862912 0.000000 8 H 2.162415 4.766476 0.000000 9 H 3.411275 2.464553 2.476036 0.000000 10 C 4.290119 1.099486 4.657161 2.721666 0.000000 11 C 3.781265 3.942128 5.367552 4.661885 2.887350 12 H 2.153727 5.564747 4.305341 4.982020 4.672229 13 H 1.088094 5.932532 2.489205 4.306400 5.378051 14 H 4.434547 4.070355 5.915413 5.019953 2.979135 15 O 4.351438 2.236873 4.771510 3.259458 2.122258 16 O 4.777609 4.132575 6.143368 5.230904 3.373614 17 S 5.127574 2.838399 5.948088 4.442953 2.399999 18 H 4.778054 1.754925 5.175970 3.277172 1.105117 19 H 4.053738 4.990494 5.905428 5.549653 3.961709 11 12 13 14 15 11 C 0.000000 12 H 2.721376 0.000000 13 H 4.656659 2.479583 0.000000 14 H 1.098556 3.416926 5.314160 0.000000 15 O 3.257143 4.687202 5.341497 3.925711 0.000000 16 O 1.952391 3.877397 5.628445 2.756630 2.570536 17 S 2.757465 4.864678 6.118911 3.288736 1.461509 18 H 3.151120 5.041328 5.841206 2.844252 3.205076 19 H 1.101299 2.444667 4.744901 1.806953 3.997089 16 17 18 19 16 O 0.000000 17 S 1.655011 0.000000 18 H 4.026164 3.209547 0.000000 19 H 2.105134 3.421031 4.248424 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 -2.759230 -0.733135 -0.407094 2 6 0 -1.634851 -1.375301 0.106387 3 6 0 -0.527914 -0.623160 0.552919 4 6 0 -0.571117 0.786402 0.453225 5 6 0 -1.708168 1.422365 -0.071001 6 6 0 -2.800885 0.667209 -0.491039 7 1 0 0.737717 -2.362835 0.903608 8 1 0 -3.611507 -1.321331 -0.745275 9 1 0 -1.612331 -2.461714 0.167728 10 6 0 0.641484 -1.296163 1.152246 11 6 0 0.608237 1.577009 0.868415 12 1 0 -1.737594 2.508654 -0.148936 13 1 0 -3.683900 1.162636 -0.889518 14 1 0 0.788197 1.569834 1.952107 15 8 0 1.152605 -1.104462 -0.898604 16 8 0 1.931721 1.319298 -0.543607 17 16 0 2.233286 -0.295102 -0.339074 18 1 0 0.604999 -1.252208 2.255886 19 1 0 0.621891 2.608547 0.482925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8595861 0.8250795 0.6765501 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 344.4205872148 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.008879 0.001892 -0.005202 Ang= 1.20 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) = 0.118153982775 A.U. after 18 cycles NFock= 17 Conv=0.92D-08 -V/T= 1.0035 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 -0.006802684 -0.007047520 -0.000274775 2 6 0.012425746 -0.000475021 0.002225665 3 6 -0.023482738 -0.006911495 -0.007580092 4 6 -0.029561555 0.009620747 -0.001343246 5 6 0.010566435 0.000117649 0.005838456 6 6 -0.002914748 0.009041564 -0.001972306 7 1 -0.006469111 0.011733967 0.005394140 8 1 0.000395634 0.000125354 0.000011117 9 1 -0.001111622 0.000290885 0.000874758 10 6 0.003833495 0.006586798 -0.042077307 11 6 0.030804140 0.021862868 0.044962558 12 1 -0.000108829 -0.000039127 0.000301034 13 1 -0.000225079 -0.000378747 -0.000126185 14 1 -0.023771693 -0.011931128 0.021738332 15 8 -0.008377653 0.009018359 0.077362180 16 8 0.007010592 -0.054845465 -0.079936551 17 16 0.046910779 0.004134814 -0.036209948 18 1 -0.008124438 0.009457394 0.012293963 19 1 -0.000996673 -0.000361897 -0.001481795 ------------------------------------------------------------------- Cartesian Forces: Max 0.079936551 RMS 0.022246992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059583680 RMS 0.013718307 Search for a local minimum. Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.83D-02 DEPred=-3.65D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0045D+00 Trust test= 1.05D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05031956 RMS(Int)= 0.02622424 Iteration 2 RMS(Cart)= 0.02185999 RMS(Int)= 0.00489528 Iteration 3 RMS(Cart)= 0.00360936 RMS(Int)= 0.00326475 Iteration 4 RMS(Cart)= 0.00001637 RMS(Int)= 0.00326473 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00326473 Iteration 1 RMS(Cart)= 0.00015400 RMS(Int)= 0.00010259 Iteration 2 RMS(Cart)= 0.00005581 RMS(Int)= 0.00011386 Iteration 3 RMS(Cart)= 0.00002045 RMS(Int)= 0.00012284 Iteration 4 RMS(Cart)= 0.00000752 RMS(Int)= 0.00012665 Iteration 5 RMS(Cart)= 0.00000277 RMS(Int)= 0.00012811 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00012866 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00012886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 -0.00482 -0.00939 0.00000 -0.00904 2.62322 R2 2.65218 0.00638 0.01438 0.00000 0.01478 2.66697 R3 2.05860 0.00024 0.00037 0.00000 0.00037 2.05897 R4 2.66607 0.00597 0.01975 0.00000 0.01969 2.68576 R5 2.05673 -0.00012 -0.00001 0.00000 -0.00001 2.05672 R6 2.67159 0.00531 0.02035 0.00000 0.01679 2.68838 R7 2.78990 -0.01531 -0.02745 0.00000 -0.02703 2.76288 R8 2.65380 0.00674 0.01277 0.00000 0.01243 2.66624 R9 2.79547 -0.02426 -0.08667 0.00000 -0.09013 2.70534 R10 2.63258 -0.00534 -0.01075 0.00000 -0.01070 2.62188 R11 2.05882 -0.00006 -0.00011 0.00000 -0.00011 2.05870 R12 2.05620 -0.00037 -0.00132 0.00000 -0.00132 2.05488 R13 2.07773 -0.00856 -0.02377 0.00000 -0.02377 2.05396 R14 4.01049 0.05958 0.47930 0.00000 0.47862 4.48911 R15 4.53534 -0.04745 0.00000 0.00000 0.00000 4.53534 R16 2.08837 -0.01031 -0.02945 0.00000 -0.02945 2.05892 R17 2.07597 -0.00861 -0.03259 0.00000 -0.03259 2.04338 R18 3.68948 -0.05641 0.00000 0.00000 0.00000 3.68948 R19 2.08115 -0.00378 -0.02766 0.00000 -0.02901 2.05214 R20 2.76185 -0.01282 -0.01372 0.00000 -0.00913 2.75272 R21 3.12752 -0.03992 -0.09212 0.00000 -0.08906 3.03846 R22 3.97813 -0.00735 0.06692 0.00000 0.06742 4.04554 A1 2.10133 0.00193 0.00641 0.00000 0.00644 2.10777 A2 2.09098 -0.00062 -0.00295 0.00000 -0.00296 2.08801 A3 2.09088 -0.00131 -0.00346 0.00000 -0.00348 2.08740 A4 2.09929 -0.00002 -0.00060 0.00000 -0.00105 2.09823 A5 2.09170 0.00104 0.00326 0.00000 0.00348 2.09518 A6 2.09219 -0.00103 -0.00263 0.00000 -0.00241 2.08977 A7 2.07745 -0.00225 -0.00968 0.00000 -0.00971 2.06774 A8 2.10242 0.00539 0.01204 0.00000 0.01346 2.11588 A9 2.10289 -0.00314 -0.00240 0.00000 -0.00382 2.09908 A10 2.09738 0.00046 0.00457 0.00000 0.00625 2.10363 A11 2.08141 -0.00294 0.00135 0.00000 -0.00416 2.07725 A12 2.10394 0.00253 -0.00551 0.00000 -0.00182 2.10213 A13 2.09689 -0.00089 -0.00312 0.00000 -0.00411 2.09278 A14 2.09452 0.00038 0.00282 0.00000 0.00330 2.09782 A15 2.09177 0.00051 0.00030 0.00000 0.00079 2.09256 A16 2.09387 0.00077 0.00244 0.00000 0.00216 2.09603 A17 2.09473 -0.00064 -0.00070 0.00000 -0.00057 2.09416 A18 2.09457 -0.00013 -0.00174 0.00000 -0.00160 2.09297 A19 2.00400 0.00794 0.08432 0.00000 0.07957 2.08356 A20 1.32564 0.00422 0.03852 0.00000 0.04227 1.36791 A21 1.94027 0.00518 0.04399 0.00000 0.03877 1.97904 A22 1.41823 -0.00718 -0.04290 0.00000 -0.04520 1.37303 A23 1.84140 0.00327 0.02549 0.00000 0.01570 1.85711 A24 1.98666 0.00807 0.04412 0.00000 0.03411 2.02076 A25 1.84097 0.00480 0.02279 0.00000 0.01325 1.85422 A26 1.99570 -0.00372 0.03534 0.00000 0.03211 2.02781 A27 2.21621 -0.03144 -0.17788 0.00000 -0.17530 2.04092 A28 1.92771 0.00266 0.05093 0.00000 0.04869 1.97640 A29 1.42846 -0.03673 -0.15857 0.00000 -0.15160 1.27686 A30 1.73442 0.02353 0.08874 0.00000 0.09597 1.83040 A31 2.27906 0.02527 0.07403 0.00000 0.07936 2.35842 A32 1.93708 0.01166 0.05053 0.00000 0.05768 1.99476 A33 3.26592 0.00940 0.08251 0.00000 0.08104 3.34695 A34 3.36689 0.00457 0.05560 0.00000 0.06068 3.42757 D1 0.00475 -0.00011 0.00066 0.00000 0.00071 0.00546 D2 3.14118 0.00038 0.00709 0.00000 0.00638 -3.13563 D3 -3.13651 -0.00008 -0.00181 0.00000 -0.00143 -3.13794 D4 -0.00008 0.00041 0.00462 0.00000 0.00423 0.00415 D5 0.01060 0.00014 -0.00001 0.00000 0.00054 0.01114 D6 -3.13735 0.00019 -0.00040 0.00000 -0.00031 -3.13766 D7 -3.13132 0.00011 0.00246 0.00000 0.00268 -3.12864 D8 0.00392 0.00016 0.00206 0.00000 0.00183 0.00575 D9 -0.01555 0.00016 0.00251 0.00000 0.00146 -0.01408 D10 3.09468 -0.00023 0.00092 0.00000 -0.00070 3.09398 D11 3.13121 -0.00033 -0.00394 0.00000 -0.00420 3.12701 D12 -0.04175 -0.00072 -0.00553 0.00000 -0.00637 -0.04812 D13 0.01127 -0.00019 -0.00611 0.00000 -0.00466 0.00661 D14 -3.09829 -0.00230 -0.01929 0.00000 -0.01681 -3.11510 D15 -3.09895 0.00005 -0.00477 0.00000 -0.00283 -3.10178 D16 0.07467 -0.00205 -0.01795 0.00000 -0.01498 0.05969 D17 0.35745 0.00511 0.04109 0.00000 0.04383 0.40127 D18 1.63578 -0.00413 -0.02166 0.00000 -0.01703 1.61874 D19 -1.73112 -0.00871 -0.07726 0.00000 -0.07771 -1.80883 D20 -2.81597 0.00472 0.03936 0.00000 0.04152 -2.77445 D21 -1.53764 -0.00452 -0.02340 0.00000 -0.01934 -1.55698 D22 1.37865 -0.00909 -0.07900 0.00000 -0.08002 1.29864 D23 0.00386 0.00019 0.00666 0.00000 0.00582 0.00968 D24 -3.13890 -0.00037 -0.00039 0.00000 -0.00046 -3.13937 D25 3.11301 0.00222 0.02017 0.00000 0.01810 3.13111 D26 -0.02976 0.00166 0.01312 0.00000 0.01182 -0.01794 D27 -1.21432 0.01895 0.14625 0.00000 0.15056 -1.06376 D28 1.29154 -0.01507 -0.05668 0.00000 -0.05746 1.23407 D29 2.83056 0.01111 0.00724 0.00000 0.00585 2.83641 D30 1.95942 0.01688 0.13279 0.00000 0.13827 2.09769 D31 -1.81790 -0.01714 -0.07014 0.00000 -0.06975 -1.88766 D32 -0.27888 0.00904 -0.00622 0.00000 -0.00644 -0.28532 D33 -0.01485 -0.00016 -0.00360 0.00000 -0.00372 -0.01858 D34 3.13309 -0.00021 -0.00320 0.00000 -0.00288 3.13022 D35 3.12791 0.00040 0.00345 0.00000 0.00254 3.13045 D36 -0.00733 0.00035 0.00384 0.00000 0.00338 -0.00394 D37 2.06351 -0.00407 -0.02891 0.00000 -0.02309 2.04041 D38 -2.15248 0.00581 0.06606 0.00000 0.06531 -2.08716 D39 -1.15409 0.01910 0.09657 0.00000 0.09182 -1.06227 D40 1.23983 0.00162 -0.02657 0.00000 -0.01563 1.22421 D41 -1.80497 0.00700 0.04824 0.00000 0.04172 -1.76325 D42 1.34125 0.01719 0.07636 0.00000 0.07778 1.41903 D43 1.33274 0.00486 0.04142 0.00000 0.04333 1.37607 Item Value Threshold Converged? Maximum Force 0.068879 0.000450 NO RMS Force 0.011066 0.000300 NO Maximum Displacement 0.444853 0.001800 NO RMS Displacement 0.067672 0.001200 NO Predicted change in Energy=-5.176344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152933 -1.064512 -0.069641 2 6 0 1.891729 -1.628391 -0.205173 3 6 0 0.756150 -0.799487 -0.413272 4 6 0 0.944670 0.609802 -0.460521 5 6 0 2.232769 1.165978 -0.311728 6 6 0 3.328400 0.334573 -0.129127 7 1 0 -0.784370 -2.373955 -0.251984 8 1 0 4.017390 -1.709170 0.086160 9 1 0 1.769148 -2.708520 -0.151844 10 6 0 -0.573344 -1.372413 -0.617705 11 6 0 -0.195490 1.457431 -0.636721 12 1 0 2.370625 2.246072 -0.346736 13 1 0 4.322609 0.762532 -0.025053 14 1 0 -0.751041 1.313945 -1.553241 15 8 0 -0.558402 -1.024048 1.732100 16 8 0 -1.204670 1.369023 1.032282 17 16 0 -1.611971 -0.178719 1.186830 18 1 0 -0.899096 -1.349411 -1.657146 19 1 0 -0.059894 2.503131 -0.377098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388150 0.000000 3 C 2.435752 1.421241 0.000000 4 C 2.798667 2.443691 1.422627 0.000000 5 C 2.424952 2.817119 2.460440 1.410911 0.000000 6 C 1.411300 2.433728 2.825473 2.422342 1.387438 7 H 4.153341 2.778410 2.208657 3.454833 4.651647 8 H 1.089562 2.147053 3.422374 3.888200 3.407296 9 H 2.150437 1.088370 2.176905 3.433119 3.905412 10 C 3.778930 2.512428 1.462051 2.501650 3.796225 11 C 4.230096 3.750335 2.459518 1.431603 2.467186 12 H 3.413028 3.906513 3.447664 2.173402 1.089419 13 H 2.169844 3.414400 3.912831 3.409315 2.147645 14 H 4.806157 4.178380 2.835093 2.136655 3.235178 15 O 4.125762 3.181414 2.526083 3.120301 4.094397 16 O 5.111265 4.483689 3.261423 2.724801 3.696428 17 S 5.006761 4.039200 2.924667 3.141965 4.340036 18 H 4.361224 3.158285 2.142307 2.944470 4.236262 19 H 4.810911 4.572512 3.402135 2.144949 2.654912 6 7 8 9 10 6 C 0.000000 7 H 4.926062 0.000000 8 H 2.167474 4.859339 0.000000 9 H 3.419385 2.577288 2.471829 0.000000 10 C 4.286737 1.086908 4.656573 2.736691 0.000000 11 C 3.733131 3.895423 5.319613 4.631421 2.855022 12 H 2.149074 5.595321 4.306179 4.994772 4.672667 13 H 1.087397 5.997523 2.492958 4.310967 5.373973 14 H 4.430476 3.910881 5.879184 4.949292 2.850145 15 O 4.518545 2.410372 4.910844 3.435721 2.375534 16 O 4.792461 3.979431 6.135172 5.183831 3.261365 17 S 5.138334 2.752121 5.936621 4.429888 2.399999 18 H 4.800247 1.742795 5.228803 3.351513 1.089533 19 H 4.030468 4.932189 5.880675 5.527879 3.916806 11 12 13 14 15 11 C 0.000000 12 H 2.700184 0.000000 13 H 4.611967 2.472774 0.000000 14 H 1.081312 3.474092 5.327414 0.000000 15 O 3.449747 4.857412 5.486686 4.036928 0.000000 16 O 1.952391 3.931112 5.660088 2.625594 2.575693 17 S 2.829972 4.908412 6.129751 3.236855 1.456678 18 H 3.068337 5.033463 5.864319 2.669491 3.421830 19 H 1.085946 2.444264 4.728632 1.809741 4.139833 16 17 18 19 16 O 0.000000 17 S 1.607881 0.000000 18 H 3.836181 3.157041 0.000000 19 H 2.140810 3.470898 4.145463 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 -2.741117 -0.821969 -0.376973 2 6 0 -1.610971 -1.402231 0.182517 3 6 0 -0.523410 -0.589724 0.603192 4 6 0 -0.617982 0.817921 0.420272 5 6 0 -1.770718 1.389596 -0.158570 6 6 0 -2.827329 0.576845 -0.543269 7 1 0 0.886052 -2.220417 1.085295 8 1 0 -3.570713 -1.453645 -0.693043 9 1 0 -1.554682 -2.482757 0.300177 10 6 0 0.652237 -1.171627 1.248820 11 6 0 0.484199 1.644405 0.809640 12 1 0 -1.836516 2.468050 -0.298008 13 1 0 -3.720161 1.018270 -0.979648 14 1 0 0.749946 1.611102 1.857259 15 8 0 1.319137 -1.151189 -1.031090 16 8 0 1.910777 1.293463 -0.476262 17 16 0 2.235095 -0.273150 -0.315564 18 1 0 0.675295 -1.015694 2.326890 19 1 0 0.500485 2.648004 0.395149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8311895 0.8078828 0.6713835 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9697236445 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999684 0.020788 0.004631 -0.013359 Ang= 2.88 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) = 0.651488167732E-01 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0019 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 -0.006970905 -0.005581547 0.000100088 2 6 0.007247917 0.003781722 0.004100481 3 6 -0.017469919 -0.010775200 -0.007598051 4 6 -0.010972329 -0.009077408 -0.000007732 5 6 0.013211853 -0.003431341 0.007115348 6 6 -0.003329112 0.007228128 -0.001513515 7 1 0.002503982 0.005376045 0.004541225 8 1 0.000865497 0.000433961 -0.000245576 9 1 -0.001529864 0.000515919 0.000349225 10 6 0.002982389 0.016661116 -0.003616881 11 6 0.000556069 0.021948635 0.038315053 12 1 -0.000850613 0.000018267 0.000162450 13 1 0.000465869 -0.000912171 -0.000142121 14 1 -0.022055992 -0.008125834 0.012725604 15 8 -0.012165851 0.005076684 0.037262688 16 8 0.013739469 -0.041538828 -0.063911282 17 16 0.044210323 0.001111693 -0.035862256 18 1 -0.008835197 0.010778036 0.008467345 19 1 -0.001603589 0.006512122 -0.000242093 ------------------------------------------------------------------- Cartesian Forces: Max 0.063911282 RMS 0.016376751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050186359 RMS 0.010534695 Search for a local minimum. Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.133 exceeds DXMaxT= 0.505 scaled by 0.891 Quartic linear search produced a step of 1.69147. Iteration 1 RMS(Cart)= 0.07688937 RMS(Int)= 0.05909408 Iteration 2 RMS(Cart)= 0.03142806 RMS(Int)= 0.03216687 Iteration 3 RMS(Cart)= 0.02255053 RMS(Int)= 0.01231884 Iteration 4 RMS(Cart)= 0.00865544 RMS(Int)= 0.00889681 Iteration 5 RMS(Cart)= 0.00012549 RMS(Int)= 0.00889651 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00889651 Iteration 1 RMS(Cart)= 0.00052860 RMS(Int)= 0.00029871 Iteration 2 RMS(Cart)= 0.00011037 RMS(Int)= 0.00032280 Iteration 3 RMS(Cart)= 0.00003021 RMS(Int)= 0.00033521 Iteration 4 RMS(Cart)= 0.00001078 RMS(Int)= 0.00033917 Iteration 5 RMS(Cart)= 0.00000421 RMS(Int)= 0.00034051 Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00034099 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.00034117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62322 -0.00571 -0.01529 0.00000 -0.01431 2.60892 R2 2.66697 0.00291 0.02501 0.00000 0.02630 2.69327 R3 2.05897 0.00039 0.00063 0.00000 0.00063 2.05960 R4 2.68576 -0.00014 0.03330 0.00000 0.03300 2.71875 R5 2.05672 -0.00032 -0.00002 0.00000 -0.00002 2.05670 R6 2.68838 0.00013 0.02840 0.00000 0.01614 2.70452 R7 2.76288 -0.02019 -0.04572 0.00000 -0.04631 2.71657 R8 2.66624 0.00850 0.02103 0.00000 0.02009 2.68632 R9 2.70534 0.00524 -0.15245 0.00000 -0.16222 2.54312 R10 2.62188 -0.00526 -0.01809 0.00000 -0.01779 2.60408 R11 2.05870 -0.00009 -0.00019 0.00000 -0.00019 2.05852 R12 2.05488 0.00005 -0.00223 0.00000 -0.00223 2.05265 R13 2.05396 -0.00391 -0.04020 0.00000 -0.04020 2.01376 R14 4.48911 0.02614 0.80957 0.00000 0.79998 5.28909 R15 4.53534 -0.04628 0.00000 0.00000 0.00000 4.53534 R16 2.05892 -0.00521 -0.04982 0.00000 -0.04982 2.00910 R17 2.04338 0.00162 -0.05512 0.00000 -0.05512 1.98826 R18 3.68948 -0.05019 0.00000 0.00000 0.00000 3.68949 R19 2.05214 0.00424 -0.04907 0.00000 -0.05287 1.99927 R20 2.75272 -0.00981 -0.01544 0.00000 -0.00337 2.74936 R21 3.03846 -0.03114 -0.15065 0.00000 -0.13888 2.89957 R22 4.04554 -0.00658 0.11403 0.00000 0.11450 4.16004 A1 2.10777 0.00082 0.01089 0.00000 0.01079 2.11856 A2 2.08801 0.00047 -0.00501 0.00000 -0.00496 2.08305 A3 2.08740 -0.00129 -0.00588 0.00000 -0.00583 2.08157 A4 2.09823 0.00132 -0.00178 0.00000 -0.00352 2.09472 A5 2.09518 0.00090 0.00588 0.00000 0.00674 2.10192 A6 2.08977 -0.00221 -0.00408 0.00000 -0.00325 2.08652 A7 2.06774 0.00040 -0.01642 0.00000 -0.01565 2.05209 A8 2.11588 0.00284 0.02277 0.00000 0.02862 2.14451 A9 2.09908 -0.00323 -0.00645 0.00000 -0.01311 2.08596 A10 2.10363 -0.00282 0.01057 0.00000 0.01530 2.11893 A11 2.07725 -0.00269 -0.00703 0.00000 -0.02362 2.05363 A12 2.10213 0.00554 -0.00307 0.00000 0.00849 2.11062 A13 2.09278 0.00050 -0.00695 0.00000 -0.00988 2.08290 A14 2.09782 -0.00109 0.00558 0.00000 0.00699 2.10480 A15 2.09256 0.00059 0.00133 0.00000 0.00281 2.09537 A16 2.09603 -0.00021 0.00366 0.00000 0.00285 2.09888 A17 2.09416 -0.00092 -0.00096 0.00000 -0.00056 2.09360 A18 2.09297 0.00114 -0.00271 0.00000 -0.00231 2.09066 A19 2.08356 -0.00213 0.13458 0.00000 0.11837 2.20193 A20 1.36791 0.00219 0.07149 0.00000 0.07967 1.44758 A21 1.97904 0.00567 0.06558 0.00000 0.05056 2.02960 A22 1.37303 -0.00500 -0.07646 0.00000 -0.08144 1.29158 A23 1.85711 0.00439 0.02656 0.00000 0.00027 1.85738 A24 2.02076 0.00669 0.05769 0.00000 0.02946 2.05022 A25 1.85422 -0.00294 0.02241 0.00000 0.00177 1.85599 A26 2.02781 -0.00143 0.05431 0.00000 0.04347 2.07128 A27 2.04092 -0.02187 -0.29651 0.00000 -0.29240 1.74852 A28 1.97640 0.00068 0.08235 0.00000 0.07245 2.04884 A29 1.27686 -0.02470 -0.25642 0.00000 -0.24652 1.03034 A30 1.83040 0.01802 0.16233 0.00000 0.18452 2.01491 A31 2.35842 0.02068 0.13424 0.00000 0.15126 2.50968 A32 1.99476 0.01198 0.09756 0.00000 0.11365 2.10841 A33 3.34695 0.00786 0.13707 0.00000 0.13023 3.47718 A34 3.42757 0.00659 0.10263 0.00000 0.11493 3.54250 D1 0.00546 0.00004 0.00120 0.00000 0.00143 0.00689 D2 -3.13563 0.00027 0.01079 0.00000 0.00915 -3.12648 D3 -3.13794 0.00021 -0.00242 0.00000 -0.00143 -3.13937 D4 0.00415 0.00043 0.00716 0.00000 0.00628 0.01043 D5 0.01114 0.00017 0.00092 0.00000 0.00232 0.01347 D6 -3.13766 0.00020 -0.00052 0.00000 -0.00029 -3.13794 D7 -3.12864 0.00000 0.00454 0.00000 0.00518 -3.12346 D8 0.00575 0.00004 0.00310 0.00000 0.00257 0.00832 D9 -0.01408 -0.00009 0.00248 0.00000 -0.00028 -0.01436 D10 3.09398 0.00021 -0.00119 0.00000 -0.00487 3.08911 D11 3.12701 -0.00032 -0.00711 0.00000 -0.00792 3.11909 D12 -0.04812 -0.00001 -0.01077 0.00000 -0.01251 -0.06063 D13 0.00661 -0.00005 -0.00788 0.00000 -0.00419 0.00243 D14 -3.11510 -0.00125 -0.02843 0.00000 -0.02172 -3.13682 D15 -3.10178 -0.00047 -0.00479 0.00000 -0.00059 -3.10237 D16 0.05969 -0.00168 -0.02534 0.00000 -0.01812 0.04157 D17 0.40127 0.00112 0.07413 0.00000 0.07963 0.48090 D18 1.61874 -0.00261 -0.02881 0.00000 -0.01651 1.60224 D19 -1.80883 -0.00920 -0.13145 0.00000 -0.13144 -1.94027 D20 -2.77445 0.00151 0.07023 0.00000 0.07493 -2.69952 D21 -1.55698 -0.00223 -0.03271 0.00000 -0.02121 -1.57819 D22 1.29864 -0.00882 -0.13535 0.00000 -0.13614 1.16250 D23 0.00968 0.00024 0.00984 0.00000 0.00772 0.01740 D24 -3.13937 -0.00019 -0.00078 0.00000 -0.00098 -3.14034 D25 3.13111 0.00137 0.03061 0.00000 0.02545 -3.12662 D26 -0.01794 0.00094 0.01999 0.00000 0.01676 -0.00118 D27 -1.06376 0.01605 0.25467 0.00000 0.26109 -0.80267 D28 1.23407 -0.01131 -0.09720 0.00000 -0.09761 1.13646 D29 2.83641 0.00847 0.00990 0.00000 0.00720 2.84361 D30 2.09769 0.01493 0.23388 0.00000 0.24357 2.34126 D31 -1.88766 -0.01242 -0.11799 0.00000 -0.11513 -2.00279 D32 -0.28532 0.00736 -0.01089 0.00000 -0.01033 -0.29565 D33 -0.01858 -0.00029 -0.00629 0.00000 -0.00663 -0.02521 D34 3.13022 -0.00032 -0.00486 0.00000 -0.00403 3.12618 D35 3.13045 0.00015 0.00429 0.00000 0.00199 3.13244 D36 -0.00394 0.00012 0.00572 0.00000 0.00460 0.00065 D37 2.04041 0.00059 -0.03906 0.00000 -0.02035 2.02006 D38 -2.08716 -0.00065 0.11047 0.00000 0.10774 -1.97943 D39 -1.06227 0.01660 0.15531 0.00000 0.14055 -0.92172 D40 1.22421 0.00511 -0.02643 0.00000 -0.00346 1.22075 D41 -1.76325 0.00077 0.07057 0.00000 0.04190 -1.72136 D42 1.41903 0.01396 0.13156 0.00000 0.13740 1.55644 D43 1.37607 0.00354 0.07328 0.00000 0.07290 1.44897 Item Value Threshold Converged? Maximum Force 0.034858 0.000450 NO RMS Force 0.007349 0.000300 NO Maximum Displacement 0.715188 0.001800 NO RMS Displacement 0.121220 0.001200 NO Predicted change in Energy=-2.516940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168835 -1.049661 -0.084255 2 6 0 1.919023 -1.617835 -0.229678 3 6 0 0.768994 -0.781259 -0.447482 4 6 0 0.977163 0.634154 -0.486422 5 6 0 2.271654 1.197366 -0.319506 6 6 0 3.352733 0.362675 -0.136465 7 1 0 -0.921068 -2.242622 -0.313150 8 1 0 4.032862 -1.693810 0.078214 9 1 0 1.794366 -2.697554 -0.173167 10 6 0 -0.549395 -1.309601 -0.669388 11 6 0 -0.098213 1.418650 -0.684433 12 1 0 2.414859 2.276790 -0.350358 13 1 0 4.347107 0.784714 -0.022574 14 1 0 -0.765957 1.142803 -1.449307 15 8 0 -0.745890 -1.050915 2.110561 16 8 0 -1.245677 1.182217 0.877380 17 16 0 -1.595940 -0.270838 1.224210 18 1 0 -0.950943 -1.178931 -1.645102 19 1 0 -0.026368 2.447515 -0.448695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380579 0.000000 3 C 2.441969 1.438702 0.000000 4 C 2.792920 2.454480 1.431169 0.000000 5 C 2.430927 2.838621 2.487835 1.421540 0.000000 6 C 1.425216 2.446760 2.842714 2.416507 1.378022 7 H 4.266481 2.909200 2.238289 3.450963 4.693296 8 H 1.089893 2.137496 3.429569 3.882722 3.408656 9 H 2.147702 1.088360 2.190622 3.444740 3.926783 10 C 3.772955 2.526152 1.437545 2.478313 3.790200 11 C 4.138403 3.673729 2.376509 1.345762 2.407989 12 H 3.421194 3.927916 3.474187 2.187176 1.089319 13 H 2.181069 3.422094 3.928831 3.405048 2.136810 14 H 4.706682 4.039521 2.657394 2.055319 3.241374 15 O 4.488017 3.591640 2.985158 3.542978 4.479460 16 O 5.039240 4.368202 3.109565 2.664835 3.715425 17 S 5.002172 4.035239 2.940747 3.219647 4.415536 18 H 4.407440 3.229979 2.133218 2.889188 4.217715 19 H 4.751040 4.512159 3.325294 2.072866 2.619249 6 7 8 9 10 6 C 0.000000 7 H 5.008410 0.000000 8 H 2.176648 4.999579 0.000000 9 H 3.434365 2.756836 2.466082 0.000000 10 C 4.278682 1.065634 4.658714 2.768730 0.000000 11 C 3.650258 3.770923 5.228272 4.559209 2.765347 12 H 2.142240 5.617373 4.308976 5.016026 4.663774 13 H 1.086218 6.082999 2.500398 4.320343 5.364724 14 H 4.392694 3.574355 5.779997 4.788750 2.582529 15 O 4.883244 2.706516 5.232612 3.792062 2.798865 16 O 4.779634 3.640364 6.064089 5.039656 3.014374 17 S 5.171279 2.589761 5.917902 4.397248 2.399999 18 H 4.813955 1.704825 5.298418 3.465477 1.063171 19 H 3.982758 4.776635 5.822847 5.464679 3.799760 11 12 13 14 15 11 C 0.000000 12 H 2.676480 0.000000 13 H 4.538811 2.463192 0.000000 14 H 1.052143 3.551226 5.320453 0.000000 15 O 3.785529 5.207695 5.818799 4.181562 0.000000 16 O 1.952392 4.013098 5.678658 2.375954 2.599500 17 S 2.956429 5.005615 6.163478 3.136072 1.454896 18 H 2.897837 4.994696 5.878591 2.337307 3.763434 19 H 1.057968 2.449164 4.698273 1.802911 4.393918 16 17 18 19 16 O 0.000000 17 S 1.534387 0.000000 18 H 3.467679 3.077922 0.000000 19 H 2.201401 3.556909 3.929037 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 -2.694378 -0.999399 -0.319494 2 6 0 -1.553615 -1.444928 0.317815 3 6 0 -0.521185 -0.511336 0.681625 4 6 0 -0.722280 0.864350 0.342074 5 6 0 -1.898968 1.297701 -0.327544 6 6 0 -2.876484 0.377612 -0.638740 7 1 0 1.118904 -1.859938 1.389663 8 1 0 -3.470510 -1.715802 -0.588290 9 1 0 -1.424446 -2.502154 0.541680 10 6 0 0.661535 -0.897523 1.401743 11 6 0 0.244885 1.738310 0.676531 12 1 0 -2.037889 2.348040 -0.580733 13 1 0 -3.784843 0.703200 -1.137482 14 1 0 0.643037 1.673148 1.648248 15 8 0 1.705754 -1.223038 -1.174551 16 8 0 1.815831 1.247601 -0.373785 17 16 0 2.246645 -0.221305 -0.268632 18 1 0 0.744096 -0.538037 2.398882 19 1 0 0.255591 2.687198 0.208777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8027442 0.7733806 0.6593852 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3454364831 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998568 0.043515 0.010761 -0.029196 Ang= 6.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.327095586608E-01 A.U. after 19 cycles NFock= 18 Conv=0.59D-08 -V/T= 1.0010 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 -0.008836866 -0.005865004 0.000122997 2 6 0.003480057 0.008242163 0.008374548 3 6 -0.009527199 -0.023406798 -0.008034431 4 6 0.042732870 -0.044950118 0.005724338 5 6 0.021935995 -0.008315520 0.009773365 6 6 -0.004566190 0.006577062 -0.000787988 7 1 0.010798776 -0.010616825 0.002705938 8 1 0.001559849 0.001006007 -0.000731252 9 1 -0.001926294 0.000934921 -0.000577588 10 6 0.009581677 0.013464349 0.026480163 11 6 -0.053119744 0.042351292 0.017343314 12 1 -0.002141761 0.000034374 -0.000148124 13 1 0.001620233 -0.001868550 -0.000171518 14 1 -0.027691300 -0.002898018 -0.005087548 15 8 -0.012985463 0.007014568 -0.000922757 16 8 0.011229029 -0.018414977 -0.028385526 17 16 0.035275589 0.000266022 -0.025645218 18 1 -0.012791092 0.014959151 -0.001269440 19 1 -0.004628167 0.021485901 0.001236727 ------------------------------------------------------------------- Cartesian Forces: Max 0.053119744 RMS 0.017152050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084921213 RMS 0.011821846 Search for a local minimum. Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01090 0.01279 0.01367 0.01662 0.01769 Eigenvalues --- 0.02073 0.02087 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.02801 0.03321 0.03686 0.04621 Eigenvalues --- 0.07071 0.08570 0.10877 0.11991 0.12944 Eigenvalues --- 0.14036 0.14179 0.15998 0.15999 0.16000 Eigenvalues --- 0.16009 0.20525 0.21998 0.22595 0.23566 Eigenvalues --- 0.24656 0.31038 0.32133 0.32729 0.33000 Eigenvalues --- 0.33165 0.34668 0.34870 0.34898 0.34993 Eigenvalues --- 0.35001 0.39341 0.40875 0.42128 0.44360 Eigenvalues --- 0.45193 0.45963 0.46203 0.857791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.11222542D-02 EMin= 1.08962960D-02 Quartic linear search produced a step of 0.00303. Iteration 1 RMS(Cart)= 0.06907387 RMS(Int)= 0.00420338 Iteration 2 RMS(Cart)= 0.00420094 RMS(Int)= 0.00132853 Iteration 3 RMS(Cart)= 0.00002004 RMS(Int)= 0.00132840 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132840 Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00002304 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00002389 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60892 -0.00852 -0.00004 -0.02062 -0.02058 2.58834 R2 2.69327 -0.00003 0.00008 0.00117 0.00138 2.69465 R3 2.05960 0.00053 0.00000 0.00140 0.00140 2.06100 R4 2.71875 -0.00584 0.00010 -0.00547 -0.00542 2.71333 R5 2.05670 -0.00074 0.00000 -0.00171 -0.00171 2.05500 R6 2.70452 0.00593 0.00005 0.02368 0.02289 2.72741 R7 2.71657 -0.02233 -0.00014 -0.06649 -0.06683 2.64974 R8 2.68632 0.01481 0.00006 0.03311 0.03309 2.71941 R9 2.54312 0.08492 -0.00049 0.18697 0.18598 2.72910 R10 2.60408 -0.00545 -0.00005 -0.01353 -0.01354 2.59054 R11 2.05852 -0.00024 0.00000 -0.00058 -0.00058 2.05793 R12 2.05265 0.00074 -0.00001 0.00130 0.00130 2.05395 R13 2.01376 0.00643 -0.00012 0.00715 0.00703 2.02078 R14 5.28909 -0.00723 0.00242 0.14081 0.14266 5.43175 R15 4.53534 -0.02301 0.00000 0.00000 0.00000 4.53534 R16 2.00910 0.00783 -0.00015 0.00866 0.00851 2.01761 R17 1.98826 0.02203 -0.00017 0.04284 0.04267 2.03094 R18 3.68949 -0.03392 0.00000 0.00000 0.00000 3.68948 R19 1.99927 0.01896 -0.00016 0.03807 0.03707 2.03634 R20 2.74936 -0.00548 -0.00001 -0.01470 -0.01406 2.73530 R21 2.89957 -0.01449 -0.00042 -0.06929 -0.06893 2.83064 R22 4.16004 -0.00063 0.00035 0.03584 0.03735 4.19740 A1 2.11856 0.00065 0.00003 -0.00216 -0.00224 2.11632 A2 2.08305 0.00143 -0.00002 0.00914 0.00918 2.09223 A3 2.08157 -0.00208 -0.00002 -0.00699 -0.00695 2.07462 A4 2.09472 0.00360 -0.00001 0.01225 0.01193 2.10665 A5 2.10192 0.00033 0.00002 0.00461 0.00478 2.10670 A6 2.08652 -0.00393 -0.00001 -0.01685 -0.01671 2.06982 A7 2.05209 0.00314 -0.00005 0.00767 0.00781 2.05990 A8 2.14451 -0.00221 0.00009 -0.01619 -0.01513 2.12938 A9 2.08596 -0.00086 -0.00004 0.00983 0.00794 2.09391 A10 2.11893 -0.01033 0.00005 -0.03471 -0.03414 2.08479 A11 2.05363 -0.00096 -0.00007 0.02572 0.02364 2.07728 A12 2.11062 0.01128 0.00003 0.00894 0.01022 2.12083 A13 2.08290 0.00300 -0.00003 0.01813 0.01776 2.10066 A14 2.10480 -0.00370 0.00002 -0.01866 -0.01849 2.08631 A15 2.09537 0.00069 0.00001 0.00040 0.00056 2.09593 A16 2.09888 -0.00009 0.00001 -0.00155 -0.00169 2.09719 A17 2.09360 -0.00234 0.00000 -0.00984 -0.00977 2.08383 A18 2.09066 0.00242 -0.00001 0.01138 0.01144 2.10211 A19 2.20193 -0.01306 0.00036 -0.05291 -0.05354 2.14839 A20 1.44758 -0.00196 0.00024 0.02736 0.03015 1.47773 A21 2.02960 0.00701 0.00015 0.06331 0.06190 2.09150 A22 1.29158 0.00242 -0.00025 0.02242 0.02457 1.31615 A23 1.85738 0.00652 0.00000 0.05149 0.05081 1.90819 A24 2.05022 0.00622 0.00009 0.04742 0.04071 2.09093 A25 1.85599 -0.01426 0.00001 -0.03342 -0.03393 1.82206 A26 2.07128 0.00399 0.00013 0.04702 0.04430 2.11559 A27 1.74852 -0.00837 -0.00089 -0.13922 -0.13802 1.61050 A28 2.04884 -0.00474 0.00022 -0.01478 -0.02018 2.02866 A29 1.03034 -0.00611 -0.00075 -0.04372 -0.04486 0.98548 A30 2.01491 0.00763 0.00056 0.03619 0.03858 2.05349 A31 2.50968 0.01206 0.00046 0.03681 0.03733 2.54701 A32 2.10841 0.00805 0.00034 0.04052 0.03904 2.14745 A33 3.47718 0.00505 0.00039 0.09067 0.09205 3.56923 A34 3.54250 0.01206 0.00035 0.20516 0.20559 3.74809 D1 0.00689 0.00086 0.00000 0.01374 0.01370 0.02059 D2 -3.12648 0.00041 0.00003 0.01262 0.01238 -3.11410 D3 -3.13937 0.00093 0.00000 0.01157 0.01163 -3.12774 D4 0.01043 0.00049 0.00002 0.01045 0.01032 0.02075 D5 0.01347 0.00007 0.00001 -0.00153 -0.00140 0.01207 D6 -3.13794 -0.00007 0.00000 -0.00329 -0.00325 -3.14120 D7 -3.12346 -0.00002 0.00002 0.00059 0.00060 -3.12285 D8 0.00832 -0.00016 0.00001 -0.00117 -0.00125 0.00707 D9 -0.01436 -0.00091 0.00000 -0.00894 -0.00911 -0.02347 D10 3.08911 0.00132 -0.00001 0.03150 0.03083 3.11993 D11 3.11909 -0.00045 -0.00002 -0.00773 -0.00772 3.11136 D12 -0.06063 0.00178 -0.00004 0.03271 0.03221 -0.02842 D13 0.00243 0.00013 -0.00001 -0.00765 -0.00706 -0.00464 D14 -3.13682 0.00159 -0.00007 0.01535 0.01589 -3.12093 D15 -3.10237 -0.00199 0.00000 -0.04609 -0.04563 3.13518 D16 0.04157 -0.00053 -0.00005 -0.02309 -0.02268 0.01889 D17 0.48090 -0.00541 0.00024 -0.07111 -0.06951 0.41139 D18 1.60224 0.00251 -0.00005 0.00853 0.00866 1.61090 D19 -1.94027 -0.00955 -0.00040 -0.19664 -0.19692 -2.13719 D20 -2.69952 -0.00305 0.00023 -0.02998 -0.02883 -2.72835 D21 -1.57819 0.00487 -0.00006 0.04966 0.04934 -1.52885 D22 1.16250 -0.00720 -0.00041 -0.15551 -0.15625 1.00625 D23 0.01740 0.00075 0.00002 0.01977 0.01929 0.03668 D24 -3.14034 0.00045 0.00000 0.01018 0.00993 -3.13041 D25 -3.12662 -0.00078 0.00008 -0.00396 -0.00424 -3.13086 D26 -0.00118 -0.00107 0.00005 -0.01355 -0.01359 -0.01477 D27 -0.80267 0.01029 0.00079 0.12638 0.12879 -0.67387 D28 1.13646 -0.00644 -0.00030 -0.04412 -0.04406 1.09241 D29 2.84361 0.00035 0.00002 -0.03414 -0.03567 2.80794 D30 2.34126 0.01177 0.00074 0.14932 0.15230 2.49356 D31 -2.00279 -0.00496 -0.00035 -0.02117 -0.02056 -2.02335 D32 -0.29565 0.00184 -0.00003 -0.01119 -0.01217 -0.30781 D33 -0.02521 -0.00087 -0.00002 -0.01526 -0.01534 -0.04055 D34 3.12618 -0.00071 -0.00001 -0.01339 -0.01335 3.11284 D35 3.13244 -0.00054 0.00001 -0.00555 -0.00576 3.12668 D36 0.00065 -0.00038 0.00001 -0.00367 -0.00377 -0.00312 D37 2.02006 0.00621 -0.00006 -0.00753 -0.00855 2.01152 D38 -1.97943 -0.00845 0.00033 -0.08925 -0.08921 -2.06863 D39 -0.92172 0.01440 0.00043 0.09842 0.09601 -0.82570 D40 1.22075 0.01173 -0.00001 0.07333 0.07554 1.29629 D41 -1.72136 -0.01300 0.00013 -0.06453 -0.06701 -1.78837 D42 1.55644 0.01430 0.00042 0.06647 0.06785 1.62429 D43 1.44897 0.00455 0.00022 0.01903 0.01675 1.46572 Item Value Threshold Converged? Maximum Force 0.084499 0.000450 NO RMS Force 0.010983 0.000300 NO Maximum Displacement 0.289929 0.001800 NO RMS Displacement 0.069205 0.001200 NO Predicted change in Energy=-2.726691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.182805 -1.079465 -0.082788 2 6 0 1.939082 -1.630251 -0.243516 3 6 0 0.793709 -0.797618 -0.481120 4 6 0 0.989875 0.631864 -0.515196 5 6 0 2.308072 1.170282 -0.307023 6 6 0 3.377173 0.332658 -0.120861 7 1 0 -0.777856 -2.297335 -0.313608 8 1 0 4.045578 -1.725402 0.084153 9 1 0 1.797153 -2.706952 -0.187524 10 6 0 -0.487378 -1.333694 -0.674899 11 6 0 -0.151642 1.490808 -0.726876 12 1 0 2.455879 2.249113 -0.322010 13 1 0 4.377484 0.737192 0.009864 14 1 0 -0.919380 1.197860 -1.419547 15 8 0 -0.769345 -0.987607 2.164582 16 8 0 -1.304119 1.154801 0.812838 17 16 0 -1.563577 -0.271712 1.188967 18 1 0 -1.024220 -1.115905 -1.571726 19 1 0 -0.121148 2.535222 -0.463327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369688 0.000000 3 C 2.438419 1.435832 0.000000 4 C 2.815060 2.468191 1.443282 0.000000 5 C 2.424211 2.825451 2.489224 1.439052 0.000000 6 C 1.425945 2.436424 2.842816 2.438076 1.370857 7 H 4.150099 2.798511 2.178767 3.427203 4.641913 8 H 1.090633 2.133950 3.428552 3.905539 3.399548 9 H 2.140027 1.087457 2.176845 3.450617 3.912577 10 C 3.726321 2.482286 1.402180 2.463980 3.770910 11 C 4.259071 3.787581 2.488168 1.444179 2.515791 12 H 3.415418 3.914422 3.474291 2.191342 1.089012 13 H 2.176255 3.408048 3.929396 3.429676 2.137862 14 H 4.878633 4.189519 2.792357 2.187112 3.413930 15 O 4.547373 3.680694 3.078794 3.591484 4.498424 16 O 5.091814 4.403493 3.144384 2.701767 3.781832 17 S 4.979755 4.020728 2.936420 3.200115 4.393972 18 H 4.462883 3.287834 2.143734 2.868368 4.234418 19 H 4.911911 4.652314 3.456168 2.204503 2.790806 6 7 8 9 10 6 C 0.000000 7 H 4.921207 0.000000 8 H 2.173570 4.873482 0.000000 9 H 3.426388 2.610431 2.468332 0.000000 10 C 4.244813 1.069352 4.612730 2.709696 0.000000 11 C 3.763124 3.861730 5.349619 4.659387 2.844860 12 H 2.135894 5.579184 4.299869 5.001458 4.650139 13 H 1.086903 5.990870 2.485970 4.308039 5.331449 14 H 4.571163 3.668722 5.954610 4.913755 2.673929 15 O 4.915279 2.803014 5.296793 3.882713 2.874358 16 O 4.843781 3.669207 6.119297 5.052895 3.012148 17 S 5.147030 2.641636 5.898851 4.372599 2.400001 18 H 4.855472 1.743369 5.368079 3.522441 1.067676 19 H 4.148110 4.879271 5.984500 5.588947 3.891965 11 12 13 14 15 11 C 0.000000 12 H 2.745561 0.000000 13 H 4.650130 2.467512 0.000000 14 H 1.074725 3.701634 5.505652 0.000000 15 O 3.858060 5.202073 5.840171 4.200567 0.000000 16 O 1.952389 4.077129 5.753241 2.265706 2.589036 17 S 2.961501 4.979320 6.140389 3.062511 1.447458 18 H 2.875781 4.999622 5.925690 2.321133 3.747188 19 H 1.077585 2.596708 4.867701 1.827585 4.442565 16 17 18 19 16 O 0.000000 17 S 1.497908 0.000000 18 H 3.304632 2.936834 0.000000 19 H 2.221166 3.562239 3.921073 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 -2.721210 -0.976685 -0.290491 2 6 0 -1.597732 -1.411671 0.361146 3 6 0 -0.553103 -0.492258 0.714760 4 6 0 -0.711236 0.891699 0.336975 5 6 0 -1.891944 1.299617 -0.377451 6 6 0 -2.879297 0.391506 -0.659789 7 1 0 0.955099 -1.910576 1.393528 8 1 0 -3.512202 -1.684490 -0.541140 9 1 0 -1.475131 -2.461714 0.615981 10 6 0 0.596560 -0.903180 1.404345 11 6 0 0.338172 1.830134 0.659054 12 1 0 -2.007855 2.341499 -0.672401 13 1 0 -3.783517 0.703744 -1.175785 14 1 0 0.855852 1.751124 1.597562 15 8 0 1.722521 -1.242878 -1.218393 16 8 0 1.887999 1.186517 -0.338753 17 16 0 2.208683 -0.274471 -0.258721 18 1 0 0.847027 -0.448886 2.337519 19 1 0 0.416368 2.776755 0.150150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7726879 0.7667579 0.6540357 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 339.9877456696 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.008044 0.000486 0.009857 Ang= 1.46 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) = 0.117195104381E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0003 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 -0.001318133 -0.005127845 0.000848411 2 6 0.003223826 0.001831453 0.008006882 3 6 -0.000683148 0.010530240 -0.006970930 4 6 -0.022993299 0.013460789 -0.008922963 5 6 -0.003588815 -0.004482477 0.002619292 6 6 -0.002263799 0.005346696 0.000004498 7 1 0.006331231 -0.009278159 -0.000965245 8 1 0.001178916 0.000733558 -0.000540964 9 1 -0.001079647 -0.000617034 -0.000693796 10 6 -0.012493898 0.006908596 0.020868625 11 6 0.015852473 -0.021148345 0.031004404 12 1 -0.002364630 0.000143636 -0.000155587 13 1 0.000908633 -0.000999538 -0.000043398 14 1 -0.006096910 -0.001930752 0.001105902 15 8 -0.009523328 0.004144261 -0.002048205 16 8 0.015424447 -0.000427867 -0.028369110 17 16 0.025355071 -0.013281629 -0.015852792 18 1 -0.008980370 0.010578215 0.002053571 19 1 0.003111379 0.003616202 -0.001948596 ------------------------------------------------------------------- Cartesian Forces: Max 0.031004404 RMS 0.010309737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034356250 RMS 0.006145456 Search for a local minimum. Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.10D-02 DEPred=-2.73D-02 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 8.4853D-01 1.7002D+00 Trust test= 7.70D-01 RLast= 5.67D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01007 0.01229 0.01371 0.01658 0.01731 Eigenvalues --- 0.02074 0.02089 0.02105 0.02118 0.02119 Eigenvalues --- 0.02130 0.02659 0.03191 0.04074 0.04524 Eigenvalues --- 0.06848 0.08402 0.10981 0.12103 0.12875 Eigenvalues --- 0.13909 0.14457 0.15924 0.15998 0.16000 Eigenvalues --- 0.16000 0.20333 0.21995 0.22554 0.23421 Eigenvalues --- 0.24613 0.30790 0.31985 0.32514 0.32989 Eigenvalues --- 0.33160 0.34483 0.34870 0.34898 0.34992 Eigenvalues --- 0.35000 0.40086 0.41329 0.44328 0.45043 Eigenvalues --- 0.45637 0.46025 0.57799 0.861061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.73289997D-02 EMin= 1.00703963D-02 Quartic linear search produced a step of 0.09610. Iteration 1 RMS(Cart)= 0.05522861 RMS(Int)= 0.01923961 Iteration 2 RMS(Cart)= 0.01805606 RMS(Int)= 0.00140151 Iteration 3 RMS(Cart)= 0.00087337 RMS(Int)= 0.00105043 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00105043 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105043 Iteration 1 RMS(Cart)= 0.00006552 RMS(Int)= 0.00003397 Iteration 2 RMS(Cart)= 0.00001286 RMS(Int)= 0.00003656 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00003763 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00003786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58834 -0.00148 -0.00198 -0.00707 -0.00901 2.57933 R2 2.69465 0.00219 0.00013 0.00732 0.00745 2.70209 R3 2.06100 0.00042 0.00013 0.00130 0.00144 2.06243 R4 2.71333 0.00290 -0.00052 0.01125 0.01078 2.72411 R5 2.05500 0.00072 -0.00016 0.00167 0.00151 2.05650 R6 2.72741 -0.00675 0.00220 -0.00488 -0.00349 2.72391 R7 2.64974 0.00106 -0.00642 -0.00437 -0.01104 2.63869 R8 2.71941 -0.00665 0.00318 -0.00709 -0.00394 2.71547 R9 2.72910 -0.03436 0.01787 -0.08876 -0.07149 2.65762 R10 2.59054 -0.00185 -0.00130 -0.00843 -0.00979 2.58075 R11 2.05793 -0.00018 -0.00006 -0.00058 -0.00063 2.05730 R12 2.05395 0.00046 0.00012 0.00111 0.00123 2.05518 R13 2.02078 0.00632 0.00068 0.01481 0.01549 2.03627 R14 5.43175 -0.00003 0.01371 0.13408 0.14665 5.57840 R15 4.53534 -0.02831 0.00000 0.00000 0.00000 4.53534 R16 2.01761 0.00495 0.00082 0.01089 0.01171 2.02932 R17 2.03094 0.00417 0.00410 0.01141 0.01551 2.04644 R18 3.68948 -0.02503 0.00000 0.00000 0.00000 3.68948 R19 2.03634 0.00311 0.00356 0.00361 0.00689 2.04323 R20 2.73530 -0.00938 -0.00135 -0.01186 -0.01226 2.72304 R21 2.83064 -0.00099 -0.00662 -0.02723 -0.03291 2.79773 R22 4.19740 -0.00343 0.00359 0.06371 0.06746 4.26485 A1 2.11632 -0.00239 -0.00022 -0.00671 -0.00699 2.10933 A2 2.09223 0.00250 0.00088 0.01153 0.01244 2.10467 A3 2.07462 -0.00010 -0.00067 -0.00482 -0.00546 2.06916 A4 2.10665 0.00037 0.00115 0.00820 0.00932 2.11597 A5 2.10670 0.00094 0.00046 0.00375 0.00422 2.11092 A6 2.06982 -0.00131 -0.00161 -0.01191 -0.01351 2.05630 A7 2.05990 -0.00045 0.00075 -0.00740 -0.00686 2.05304 A8 2.12938 -0.00066 -0.00145 -0.01586 -0.01731 2.11207 A9 2.09391 0.00111 0.00076 0.02316 0.02218 2.11609 A10 2.08479 0.00131 -0.00328 -0.00111 -0.00398 2.08081 A11 2.07728 0.00307 0.00227 0.02243 0.02316 2.10044 A12 2.12083 -0.00437 0.00098 -0.02204 -0.02049 2.10034 A13 2.10066 0.00195 0.00171 0.00973 0.01124 2.11190 A14 2.08631 -0.00340 -0.00178 -0.01926 -0.02094 2.06537 A15 2.09593 0.00145 0.00005 0.00944 0.00958 2.10551 A16 2.09719 -0.00079 -0.00016 -0.00347 -0.00380 2.09339 A17 2.08383 -0.00089 -0.00094 -0.00664 -0.00749 2.07634 A18 2.10211 0.00168 0.00110 0.01011 0.01130 2.11340 A19 2.14839 -0.00426 -0.00514 -0.03372 -0.04408 2.10431 A20 1.47773 -0.00251 0.00290 0.03283 0.03779 1.51553 A21 2.09150 0.00376 0.00595 0.06111 0.06396 2.15545 A22 1.31615 0.00246 0.00236 0.05951 0.06446 1.38061 A23 1.90819 0.00199 0.00488 0.05243 0.05288 1.96107 A24 2.09093 0.00066 0.00391 0.01711 0.01879 2.10972 A25 1.82206 -0.00174 -0.00326 -0.01388 -0.01736 1.80470 A26 2.11559 -0.00369 0.00426 -0.00473 -0.00106 2.11453 A27 1.61050 -0.00362 -0.01326 -0.07148 -0.08412 1.52638 A28 2.02866 0.00179 -0.00194 0.00412 0.00117 2.02983 A29 0.98548 -0.01056 -0.00431 -0.04270 -0.04736 0.93812 A30 2.05349 0.00660 0.00371 0.03906 0.04488 2.09838 A31 2.54701 0.00703 0.00359 0.02514 0.02934 2.57636 A32 2.14745 -0.00024 0.00375 0.04958 0.05371 2.20116 A33 3.56923 0.00126 0.00885 0.09393 0.10175 3.67098 A34 3.74809 0.00647 0.01976 0.28803 0.30823 4.05632 D1 0.02059 0.00022 0.00132 0.01836 0.01948 0.04007 D2 -3.11410 0.00004 0.00119 0.01124 0.01203 -3.10207 D3 -3.12774 0.00042 0.00112 0.01718 0.01831 -3.10943 D4 0.02075 0.00024 0.00099 0.01006 0.01086 0.03161 D5 0.01207 -0.00022 -0.00013 -0.00584 -0.00587 0.00620 D6 -3.14120 0.00008 -0.00031 -0.00513 -0.00530 3.13669 D7 -3.12285 -0.00043 0.00006 -0.00473 -0.00479 -3.12764 D8 0.00707 -0.00012 -0.00012 -0.00403 -0.00422 0.00285 D9 -0.02347 -0.00016 -0.00088 -0.01265 -0.01353 -0.03700 D10 3.11993 0.00106 0.00296 0.04942 0.05153 -3.11173 D11 3.11136 0.00003 -0.00074 -0.00562 -0.00623 3.10513 D12 -0.02842 0.00126 0.00310 0.05646 0.05882 0.03040 D13 -0.00464 -0.00001 -0.00068 -0.00495 -0.00536 -0.01000 D14 -3.12093 -0.00023 0.00153 0.02739 0.02985 -3.09108 D15 3.13518 -0.00121 -0.00438 -0.06575 -0.07061 3.06457 D16 0.01889 -0.00144 -0.00218 -0.03342 -0.03541 -0.01652 D17 0.41139 -0.00463 -0.00668 -0.14777 -0.15286 0.25854 D18 1.61090 -0.00189 0.00083 -0.03761 -0.03690 1.57400 D19 -2.13719 -0.00836 -0.01892 -0.32563 -0.34513 -2.48232 D20 -2.72835 -0.00338 -0.00277 -0.08449 -0.08541 -2.81377 D21 -1.52885 -0.00064 0.00474 0.02568 0.03054 -1.49830 D22 1.00625 -0.00711 -0.01501 -0.26235 -0.27769 0.72856 D23 0.03668 0.00011 0.00185 0.01745 0.01898 0.05566 D24 -3.13041 0.00004 0.00095 0.01355 0.01439 -3.11601 D25 -3.13086 0.00045 -0.00041 -0.01505 -0.01557 3.13675 D26 -0.01477 0.00039 -0.00131 -0.01895 -0.02016 -0.03492 D27 -0.67387 0.00301 0.01238 0.07463 0.08733 -0.58654 D28 1.09241 -0.00223 -0.00423 -0.01439 -0.01874 1.07367 D29 2.80794 0.00693 -0.00343 0.01720 0.01350 2.82144 D30 2.49356 0.00270 0.01464 0.10733 0.12268 2.61624 D31 -2.02335 -0.00255 -0.00198 0.01831 0.01661 -2.00674 D32 -0.30781 0.00661 -0.00117 0.04990 0.04885 -0.25897 D33 -0.04055 0.00001 -0.00147 -0.01230 -0.01364 -0.05419 D34 3.11284 -0.00028 -0.00128 -0.01290 -0.01409 3.09875 D35 3.12668 0.00015 -0.00055 -0.00797 -0.00850 3.11818 D36 -0.00312 -0.00014 -0.00036 -0.00856 -0.00895 -0.01207 D37 2.01152 -0.00383 -0.00082 -0.07005 -0.07102 1.94050 D38 -2.06863 -0.00820 -0.00857 -0.13746 -0.14543 -2.21406 D39 -0.82570 0.00429 0.00923 0.04964 0.05750 -0.76820 D40 1.29629 0.00345 0.00726 0.04153 0.05024 1.34653 D41 -1.78837 -0.00256 -0.00644 -0.03200 -0.04020 -1.82857 D42 1.62429 0.00469 0.00652 0.03967 0.04719 1.67148 D43 1.46572 -0.00218 0.00161 -0.00417 -0.00318 1.46254 Item Value Threshold Converged? Maximum Force 0.033628 0.000450 NO RMS Force 0.004507 0.000300 NO Maximum Displacement 0.326524 0.001800 NO RMS Displacement 0.067638 0.001200 NO Predicted change in Energy=-1.186597D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.178141 -1.076422 -0.073778 2 6 0 1.941646 -1.623863 -0.259257 3 6 0 0.792528 -0.798527 -0.535625 4 6 0 0.986219 0.629569 -0.563037 5 6 0 2.294489 1.165138 -0.305229 6 6 0 3.363992 0.341094 -0.099834 7 1 0 -0.669126 -2.373112 -0.375944 8 1 0 4.046265 -1.713176 0.105232 9 1 0 1.792129 -2.700353 -0.203454 10 6 0 -0.476489 -1.360363 -0.689535 11 6 0 -0.106562 1.491031 -0.766836 12 1 0 2.419417 2.246624 -0.305603 13 1 0 4.361884 0.744404 0.056147 14 1 0 -0.932447 1.199958 -1.403962 15 8 0 -0.814231 -0.989126 2.219452 16 8 0 -1.266435 1.119443 0.759089 17 16 0 -1.516844 -0.276984 1.182350 18 1 0 -1.197009 -1.010045 -1.404606 19 1 0 -0.049425 2.538569 -0.505187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364923 0.000000 3 C 2.445747 1.441537 0.000000 4 C 2.820337 2.466390 1.441433 0.000000 5 C 2.420538 2.811608 2.482932 1.436965 0.000000 6 C 1.429885 2.430954 2.846238 2.439585 1.365676 7 H 4.071139 2.718661 2.154355 3.433841 4.615975 8 H 1.091393 2.137814 3.440070 3.911383 3.394391 9 H 2.138924 1.088255 2.174047 3.444876 3.899326 10 C 3.717002 2.470212 1.396336 2.472923 3.768842 11 C 4.226277 3.762360 2.470607 1.406350 2.466644 12 H 3.416437 3.900139 3.460148 2.176050 1.088678 13 H 2.175669 3.400841 3.933336 3.433903 2.140498 14 H 4.883465 4.188642 2.779117 2.171124 3.409038 15 O 4.604949 3.760551 3.195066 3.688365 4.547418 16 O 5.026902 4.342181 3.097454 2.657526 3.716859 17 S 4.925429 3.981641 2.925175 3.183323 4.338072 18 H 4.573560 3.397021 2.181313 2.857107 4.258005 19 H 4.865332 4.620680 3.441806 2.172599 2.724010 6 7 8 9 10 6 C 0.000000 7 H 4.869208 0.000000 8 H 2.174298 4.785599 0.000000 9 H 3.425184 2.488898 2.480108 0.000000 10 C 4.241697 1.077547 4.605587 2.679268 0.000000 11 C 3.716448 3.924395 5.317275 4.635744 2.876329 12 H 2.136728 5.557518 4.300632 4.987635 4.641555 13 H 1.087557 5.934364 2.478251 4.305506 5.328785 14 H 4.571409 3.727330 5.962515 4.906828 2.696952 15 O 4.960455 2.944920 5.349635 3.948655 2.951963 16 O 4.773303 3.720620 6.056075 4.987198 2.978584 17 S 5.084149 2.746026 5.845598 4.329258 2.400000 18 H 4.932619 1.787389 5.501448 3.637974 1.073871 19 H 4.079782 4.952307 5.935033 5.561355 3.926581 11 12 13 14 15 11 C 0.000000 12 H 2.676607 0.000000 13 H 4.604537 2.482077 0.000000 14 H 1.082931 3.679252 5.510843 0.000000 15 O 3.945870 5.225175 5.871727 4.234996 0.000000 16 O 1.952391 3.998701 5.684431 2.190165 2.604460 17 S 2.985650 4.906807 6.072151 3.035110 1.440969 18 H 2.802000 4.989212 6.009425 2.225782 3.644277 19 H 1.081231 2.494042 4.795182 1.838316 4.522524 16 17 18 19 16 O 0.000000 17 S 1.480494 0.000000 18 H 3.036628 2.707770 0.000000 19 H 2.256862 3.595615 3.836478 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 -2.690615 -1.010416 -0.291234 2 6 0 -1.577666 -1.410519 0.390145 3 6 0 -0.552965 -0.469103 0.766646 4 6 0 -0.722362 0.902588 0.357383 5 6 0 -1.881973 1.268036 -0.408528 6 6 0 -2.852304 0.351233 -0.696624 7 1 0 0.862257 -1.933650 1.469138 8 1 0 -3.473988 -1.726758 -0.544844 9 1 0 -1.435977 -2.453272 0.667435 10 6 0 0.600304 -0.889071 1.432493 11 6 0 0.271248 1.856578 0.641039 12 1 0 -1.983351 2.302992 -0.730720 13 1 0 -3.749216 0.635394 -1.242134 14 1 0 0.860283 1.792855 1.547524 15 8 0 1.809883 -1.254989 -1.235298 16 8 0 1.832782 1.182287 -0.317489 17 16 0 2.176718 -0.256676 -0.263088 18 1 0 1.075858 -0.321101 2.209961 19 1 0 0.313320 2.796015 0.107418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7508329 0.7731328 0.6610947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4082239958 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.007104 0.001834 -0.006164 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.182246544682E-03 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0000 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 -0.002075673 -0.007083914 0.000449492 2 6 0.005540549 -0.001837428 0.005492629 3 6 -0.010899991 0.000920017 -0.005623710 4 6 -0.013812129 0.007145111 -0.006715980 5 6 0.006731522 -0.000789502 0.002934379 6 6 -0.000893377 0.007191475 -0.000038869 7 1 0.002437557 -0.003933761 -0.004093211 8 1 0.000126370 0.000602345 -0.000147592 9 1 -0.000123692 -0.000690705 -0.000686716 10 6 -0.004556350 0.009111361 0.018451901 11 6 0.000392096 -0.010927515 0.016857847 12 1 -0.000493433 0.000870963 0.000047710 13 1 0.000262157 -0.000499136 0.000108780 14 1 -0.002461934 0.001052421 0.000767694 15 8 -0.006904446 0.004072863 -0.003581182 16 8 0.008506373 -0.000570682 -0.015372718 17 16 0.018396127 -0.011231022 -0.007969838 18 1 -0.001172978 0.004164887 0.002049285 19 1 0.001001252 0.002432221 -0.002929900 ------------------------------------------------------------------- Cartesian Forces: Max 0.018451901 RMS 0.006640422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017629897 RMS 0.003440292 Search for a local minimum. Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.19D-02 DEPred=-1.19D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 1.4270D+00 2.0774D+00 Trust test= 1.00D+00 RLast= 6.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01125 0.01313 0.01345 0.01645 0.01745 Eigenvalues --- 0.02066 0.02094 0.02107 0.02118 0.02119 Eigenvalues --- 0.02135 0.02536 0.02644 0.04223 0.04401 Eigenvalues --- 0.06963 0.08359 0.10941 0.11910 0.12798 Eigenvalues --- 0.13698 0.14866 0.15861 0.15998 0.16000 Eigenvalues --- 0.16003 0.20445 0.21987 0.22536 0.23233 Eigenvalues --- 0.24505 0.30331 0.31366 0.32454 0.32992 Eigenvalues --- 0.33619 0.34500 0.34879 0.34908 0.34993 Eigenvalues --- 0.35001 0.40175 0.41251 0.44250 0.44881 Eigenvalues --- 0.45642 0.46012 0.55954 0.839061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.98802808D-03 EMin= 1.12493453D-02 Quartic linear search produced a step of 0.60342. Iteration 1 RMS(Cart)= 0.06548309 RMS(Int)= 0.00531926 Iteration 2 RMS(Cart)= 0.00589940 RMS(Int)= 0.00145126 Iteration 3 RMS(Cart)= 0.00004508 RMS(Int)= 0.00145062 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00145062 Iteration 1 RMS(Cart)= 0.00021538 RMS(Int)= 0.00011277 Iteration 2 RMS(Cart)= 0.00004524 RMS(Int)= 0.00012167 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00012554 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00012643 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00012663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57933 -0.00149 -0.00543 -0.00752 -0.01301 2.56632 R2 2.70209 0.00586 0.00449 0.01994 0.02413 2.72622 R3 2.06243 -0.00028 0.00087 -0.00141 -0.00055 2.06189 R4 2.72411 0.00599 0.00651 0.02148 0.02821 2.75232 R5 2.05650 0.00067 0.00091 0.00219 0.00310 2.05960 R6 2.72391 0.00096 -0.00211 0.01263 0.00923 2.73314 R7 2.63869 -0.00674 -0.00666 -0.04090 -0.04775 2.59094 R8 2.71547 0.00551 -0.00238 0.02812 0.02582 2.74129 R9 2.65762 -0.01175 -0.04314 -0.01598 -0.06061 2.59701 R10 2.58075 -0.00143 -0.00591 -0.00638 -0.01254 2.56822 R11 2.05730 0.00081 -0.00038 0.00366 0.00327 2.06058 R12 2.05518 0.00007 0.00074 -0.00012 0.00063 2.05581 R13 2.03627 0.00207 0.00935 0.00229 0.01164 2.04791 R14 5.57840 -0.00070 0.08849 0.09432 0.17972 5.75812 R15 4.53534 -0.01763 0.00000 0.00000 0.00000 4.53534 R16 2.02932 0.00078 0.00707 -0.00287 0.00419 2.03352 R17 2.04644 0.00114 0.00936 0.00184 0.01120 2.05764 R18 3.68948 -0.01454 0.00000 0.00000 0.00000 3.68948 R19 2.04323 0.00138 0.00416 -0.00018 0.00368 2.04691 R20 2.72304 -0.00871 -0.00740 -0.01407 -0.01910 2.70394 R21 2.79773 -0.00030 -0.01986 -0.01505 -0.03308 2.76465 R22 4.26485 -0.00113 0.04070 0.08272 0.12286 4.38771 A1 2.10933 0.00000 -0.00422 0.00197 -0.00241 2.10692 A2 2.10467 0.00057 0.00751 0.00264 0.01022 2.11489 A3 2.06916 -0.00057 -0.00329 -0.00462 -0.00783 2.06132 A4 2.11597 -0.00012 0.00562 -0.00054 0.00538 2.12135 A5 2.11092 0.00023 0.00254 0.00085 0.00321 2.11413 A6 2.05630 -0.00011 -0.00815 -0.00032 -0.00864 2.04766 A7 2.05304 0.00019 -0.00414 0.00231 -0.00234 2.05070 A8 2.11207 -0.00035 -0.01044 -0.00259 -0.01415 2.09792 A9 2.11609 0.00014 0.01338 -0.00187 0.00948 2.12557 A10 2.08081 -0.00073 -0.00240 -0.00816 -0.01006 2.07075 A11 2.10044 -0.00072 0.01398 -0.00586 0.00509 2.10553 A12 2.10034 0.00145 -0.01237 0.01075 -0.00246 2.09787 A13 2.11190 0.00033 0.00679 0.00208 0.00888 2.12079 A14 2.06537 -0.00075 -0.01264 -0.00250 -0.01520 2.05017 A15 2.10551 0.00042 0.00578 0.00092 0.00664 2.11215 A16 2.09339 0.00035 -0.00229 0.00232 -0.00034 2.09305 A17 2.07634 -0.00076 -0.00452 -0.00515 -0.00950 2.06684 A18 2.11340 0.00041 0.00682 0.00276 0.00975 2.12315 A19 2.10431 -0.00066 -0.02660 -0.00617 -0.03811 2.06620 A20 1.51553 -0.00101 0.02281 -0.00254 0.02278 1.53831 A21 2.15545 -0.00062 0.03859 -0.03262 0.00437 2.15983 A22 1.38061 0.00231 0.03890 0.05633 0.09940 1.48001 A23 1.96107 0.00090 0.03191 0.00183 0.03299 1.99406 A24 2.10972 0.00070 0.01134 0.01628 0.02549 2.13521 A25 1.80470 -0.00296 -0.01048 -0.01920 -0.03021 1.77449 A26 2.11453 -0.00106 -0.00064 0.00373 0.00285 2.11737 A27 1.52638 -0.00056 -0.05076 -0.02436 -0.07363 1.45276 A28 2.02983 -0.00028 0.00070 -0.02140 -0.02055 2.00927 A29 0.93812 -0.00671 -0.02858 -0.03121 -0.06052 0.87760 A30 2.09838 0.00472 0.02708 0.02960 0.06130 2.15967 A31 2.57636 0.00449 0.01771 0.01690 0.03733 2.61369 A32 2.20116 0.00288 0.03241 0.04703 0.08033 2.28149 A33 3.67098 -0.00163 0.06140 -0.03516 0.02716 3.69814 A34 4.05632 0.00128 0.18599 -0.04716 0.13889 4.19521 D1 0.04007 -0.00011 0.01175 0.00076 0.01226 0.05233 D2 -3.10207 -0.00015 0.00726 -0.00501 0.00160 -3.10047 D3 -3.10943 -0.00003 0.01105 -0.00194 0.00916 -3.10027 D4 0.03161 -0.00006 0.00655 -0.00771 -0.00149 0.03012 D5 0.00620 -0.00016 -0.00354 -0.00153 -0.00487 0.00133 D6 3.13669 -0.00001 -0.00320 -0.00895 -0.01192 3.12476 D7 -3.12764 -0.00025 -0.00289 0.00109 -0.00195 -3.12959 D8 0.00285 -0.00010 -0.00255 -0.00633 -0.00900 -0.00616 D9 -0.03700 0.00030 -0.00816 0.00124 -0.00705 -0.04404 D10 -3.11173 0.00071 0.03109 0.03758 0.06725 -3.04448 D11 3.10513 0.00033 -0.00376 0.00683 0.00322 3.10835 D12 0.03040 0.00074 0.03549 0.04317 0.07751 0.10791 D13 -0.01000 -0.00019 -0.00323 -0.00218 -0.00484 -0.01484 D14 -3.09108 -0.00026 0.01801 0.05928 0.07837 -3.01272 D15 3.06457 -0.00063 -0.04261 -0.03864 -0.08135 2.98322 D16 -0.01652 -0.00069 -0.02137 0.02283 0.00186 -0.01466 D17 0.25854 -0.00418 -0.09224 -0.13642 -0.22681 0.03173 D18 1.57400 -0.00195 -0.02227 -0.07021 -0.09243 1.48157 D19 -2.48232 -0.00322 -0.20826 -0.02305 -0.23132 -2.71364 D20 -2.81377 -0.00375 -0.05154 -0.09892 -0.14875 -2.96252 D21 -1.49830 -0.00152 0.01843 -0.03271 -0.01437 -1.51268 D22 0.72856 -0.00280 -0.16756 0.01445 -0.15326 0.57530 D23 0.05566 -0.00006 0.01145 0.00145 0.01231 0.06797 D24 -3.11601 0.00013 0.00869 0.02048 0.02882 -3.08720 D25 3.13675 -0.00007 -0.00940 -0.06060 -0.07025 3.06650 D26 -0.03492 0.00012 -0.01216 -0.04156 -0.05375 -0.08867 D27 -0.58654 0.00132 0.05270 0.02070 0.07387 -0.51267 D28 1.07367 -0.00099 -0.01131 -0.01574 -0.02709 1.04658 D29 2.82144 0.00424 0.00815 0.03012 0.03872 2.86016 D30 2.61624 0.00133 0.07403 0.08352 0.15863 2.77487 D31 -2.00674 -0.00098 0.01002 0.04708 0.05767 -1.94907 D32 -0.25897 0.00425 0.02947 0.09294 0.12348 -0.13549 D33 -0.05419 0.00022 -0.00823 0.00024 -0.00780 -0.06199 D34 3.09875 0.00008 -0.00850 0.00786 -0.00038 3.09837 D35 3.11818 0.00005 -0.00513 -0.01918 -0.02452 3.09366 D36 -0.01207 -0.00010 -0.00540 -0.01155 -0.01710 -0.02917 D37 1.94050 -0.00099 -0.04285 -0.01743 -0.06052 1.87998 D38 -2.21406 -0.00183 -0.08776 -0.03359 -0.11705 -2.33112 D39 -0.76820 0.00312 0.03470 0.02313 0.05546 -0.71273 D40 1.34653 0.00343 0.03032 0.03203 0.06488 1.41142 D41 -1.82857 -0.00271 -0.02426 -0.01078 -0.04096 -1.86954 D42 1.67148 0.00395 0.02847 0.02110 0.05060 1.72208 D43 1.46254 -0.00031 -0.00192 0.01210 0.00932 1.47185 Item Value Threshold Converged? Maximum Force 0.011157 0.000450 NO RMS Force 0.002319 0.000300 NO Maximum Displacement 0.247545 0.001800 NO RMS Displacement 0.068584 0.001200 NO Predicted change in Energy=-4.771098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.145534 -1.081091 -0.038497 2 6 0 1.919493 -1.620905 -0.261406 3 6 0 0.772680 -0.791329 -0.604779 4 6 0 0.972712 0.640495 -0.646020 5 6 0 2.285851 1.168648 -0.328144 6 6 0 3.338661 0.348173 -0.072403 7 1 0 -0.585180 -2.407984 -0.506939 8 1 0 4.008768 -1.711356 0.180823 9 1 0 1.757997 -2.697015 -0.199969 10 6 0 -0.474935 -1.349646 -0.712328 11 6 0 -0.092950 1.491996 -0.813210 12 1 0 2.402033 2.252763 -0.314271 13 1 0 4.333267 0.741144 0.127193 14 1 0 -0.987786 1.204234 -1.362823 15 8 0 -0.775134 -1.016354 2.301543 16 8 0 -1.190309 1.061667 0.743212 17 16 0 -1.404541 -0.299370 1.235173 18 1 0 -1.268984 -0.929276 -1.304565 19 1 0 -0.009033 2.549065 -0.592209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358037 0.000000 3 C 2.456639 1.456463 0.000000 4 C 2.837975 2.481583 1.446317 0.000000 5 C 2.425753 2.814299 2.491530 1.450628 0.000000 6 C 1.442652 2.434549 2.857648 2.451980 1.359041 7 H 3.987269 2.636886 2.113511 3.426309 4.589889 8 H 1.091104 2.137479 3.454836 3.928423 3.394395 9 H 2.136011 1.089894 2.183200 3.457544 3.903641 10 C 3.692421 2.451571 1.371068 2.461857 3.756506 11 C 4.208175 3.747608 2.450781 1.374279 2.449191 12 H 3.426869 3.903965 3.464921 2.180005 1.090411 13 H 2.181445 3.399498 3.944875 3.449828 2.140562 14 H 4.905190 4.200810 2.766973 2.162212 3.433442 15 O 4.566357 3.767652 3.300465 3.806342 4.589021 16 O 4.899185 4.228040 3.017283 2.604997 3.639084 17 S 4.789208 3.877552 2.892704 3.173889 4.268258 18 H 4.594992 3.425335 2.162665 2.814794 4.241643 19 H 4.841067 4.606224 3.430665 2.146942 2.691054 6 7 8 9 10 6 C 0.000000 7 H 4.814743 0.000000 8 H 2.180556 4.697091 0.000000 9 H 3.433358 2.380809 2.486463 0.000000 10 C 4.223223 1.083706 4.586082 2.657801 0.000000 11 C 3.692300 3.942833 5.298458 4.620594 2.868975 12 H 2.136173 5.539235 4.305921 4.992810 4.627391 13 H 1.087890 5.874542 2.474455 4.308130 5.309897 14 H 4.595233 3.733999 5.987408 4.910326 2.684858 15 O 4.941747 3.140109 5.278845 3.936870 3.047067 16 O 4.656809 3.737316 5.919150 4.869270 2.905991 17 S 4.962564 2.855268 5.692915 4.220188 2.400001 18 H 4.937661 1.813938 5.538294 3.675276 1.076090 19 H 4.039948 4.991147 5.906902 5.549559 3.928287 11 12 13 14 15 11 C 0.000000 12 H 2.655682 0.000000 13 H 4.586887 2.491896 0.000000 14 H 1.088859 3.699966 5.545106 0.000000 15 O 4.056954 5.255853 5.823431 4.289966 0.000000 16 O 1.952390 3.929618 5.567055 2.120548 2.630387 17 S 3.020784 4.837786 5.935717 3.030527 1.430861 18 H 2.736246 4.958066 6.018758 2.152750 3.640808 19 H 1.083180 2.445053 4.758328 1.833132 4.655418 16 17 18 19 16 O 0.000000 17 S 1.462992 0.000000 18 H 2.857172 2.620195 0.000000 19 H 2.321877 3.660649 3.767464 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 -2.601165 -1.087256 -0.279225 2 6 0 -1.510412 -1.405891 0.464410 3 6 0 -0.535818 -0.397789 0.858339 4 6 0 -0.741104 0.951960 0.380981 5 6 0 -1.883874 1.222094 -0.470740 6 6 0 -2.797554 0.258581 -0.760266 7 1 0 0.784615 -1.820253 1.694989 8 1 0 -3.347310 -1.839874 -0.538726 9 1 0 -1.335794 -2.428283 0.799210 10 6 0 0.612402 -0.766303 1.510730 11 6 0 0.213093 1.919700 0.585011 12 1 0 -1.991433 2.234196 -0.861987 13 1 0 -3.676310 0.468819 -1.366147 14 1 0 0.884899 1.903800 1.441771 15 8 0 1.862772 -1.322024 -1.211836 16 8 0 1.752446 1.158606 -0.343942 17 16 0 2.115613 -0.257555 -0.289697 18 1 0 1.173793 -0.108196 2.150813 19 1 0 0.202576 2.847435 0.026016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6957980 0.7928248 0.6796458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1337757164 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 0.025824 0.000811 -0.008692 Ang= 3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.421183980473E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9999 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 -0.000946757 -0.001874691 -0.000156954 2 6 0.003517670 -0.000799998 0.000242786 3 6 0.006590966 0.003024571 0.002922404 4 6 0.006662333 -0.001885687 0.001344480 5 6 0.004352953 -0.000644640 0.000792149 6 6 -0.001127575 0.002202847 0.000060362 7 1 -0.003992691 -0.000462175 -0.002047254 8 1 -0.000304295 0.000643839 0.000251472 9 1 0.000104568 0.000274272 -0.000433554 10 6 -0.008936717 -0.004069454 0.007674296 11 6 -0.011359335 0.003144826 0.002564087 12 1 0.000029050 -0.000066763 -0.000640620 13 1 -0.000297550 -0.000418535 0.000119252 14 1 0.000335891 0.002031850 -0.000578101 15 8 -0.002898959 0.003453573 -0.003403019 16 8 0.001988294 0.001341286 -0.002094388 17 16 0.008737639 -0.008375889 -0.005753323 18 1 -0.001701605 0.000815945 0.000863774 19 1 -0.000753878 0.001664822 -0.001727849 ------------------------------------------------------------------- Cartesian Forces: Max 0.011359335 RMS 0.003539431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011913982 RMS 0.002244409 Search for a local minimum. Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.03D-03 DEPred=-4.77D-03 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 2.4000D+00 1.8683D+00 Trust test= 8.45D-01 RLast= 6.23D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.01214 0.01412 0.01703 0.01797 Eigenvalues --- 0.02061 0.02097 0.02109 0.02119 0.02119 Eigenvalues --- 0.02141 0.02468 0.02848 0.04311 0.04529 Eigenvalues --- 0.06797 0.08080 0.11047 0.11728 0.12729 Eigenvalues --- 0.13621 0.14921 0.15860 0.15998 0.15999 Eigenvalues --- 0.16003 0.20597 0.21975 0.22497 0.22912 Eigenvalues --- 0.24224 0.30093 0.31680 0.32533 0.32986 Eigenvalues --- 0.34290 0.34862 0.34898 0.34993 0.34998 Eigenvalues --- 0.37283 0.40077 0.41465 0.44231 0.44766 Eigenvalues --- 0.45634 0.46177 0.58323 0.824441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77861378D-03 EMin= 1.11830298D-02 Quartic linear search produced a step of -0.03892. Iteration 1 RMS(Cart)= 0.02574586 RMS(Int)= 0.00103572 Iteration 2 RMS(Cart)= 0.00097277 RMS(Int)= 0.00030974 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00030973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030973 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000855 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000953 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00001041 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56632 -0.00105 0.00051 -0.00373 -0.00322 2.56309 R2 2.72622 0.00110 -0.00094 0.00641 0.00550 2.73172 R3 2.06189 -0.00056 0.00002 -0.00177 -0.00175 2.06014 R4 2.75232 0.00233 -0.00110 0.01075 0.00962 2.76194 R5 2.05960 -0.00031 -0.00012 -0.00018 -0.00030 2.05930 R6 2.73314 0.00402 -0.00036 0.01238 0.01197 2.74511 R7 2.59094 0.01191 0.00186 0.02645 0.02817 2.61911 R8 2.74129 0.00261 -0.00100 0.00986 0.00886 2.75015 R9 2.59701 0.01046 0.00236 0.01246 0.01494 2.61195 R10 2.56822 -0.00159 0.00049 -0.00502 -0.00450 2.56372 R11 2.06058 -0.00007 -0.00013 0.00057 0.00044 2.06102 R12 2.05581 -0.00040 -0.00002 -0.00110 -0.00113 2.05469 R13 2.04791 0.00047 -0.00045 0.00196 0.00151 2.04942 R14 5.75812 -0.00294 -0.00700 0.02934 0.02245 5.78057 R15 4.53534 -0.00725 0.00000 0.00000 0.00000 4.53534 R16 2.03352 0.00110 -0.00016 0.00220 0.00204 2.03556 R17 2.05764 -0.00052 -0.00044 -0.00285 -0.00329 2.05436 R18 3.68948 -0.00418 0.00000 0.00000 0.00000 3.68949 R19 2.04691 0.00067 -0.00014 -0.00041 -0.00049 2.04643 R20 2.70394 -0.00385 0.00074 -0.00864 -0.00799 2.69594 R21 2.76465 0.00188 0.00129 -0.00149 -0.00018 2.76447 R22 4.38771 0.00073 -0.00478 0.05669 0.05180 4.43951 A1 2.10692 0.00068 0.00009 0.00190 0.00194 2.10886 A2 2.11489 0.00004 -0.00040 0.00221 0.00184 2.11673 A3 2.06132 -0.00072 0.00030 -0.00411 -0.00377 2.05755 A4 2.12135 0.00001 -0.00021 0.00053 0.00019 2.12154 A5 2.11413 0.00003 -0.00013 0.00021 0.00014 2.11427 A6 2.04766 -0.00004 0.00034 -0.00068 -0.00029 2.04737 A7 2.05070 -0.00075 0.00009 -0.00199 -0.00187 2.04883 A8 2.09792 0.00140 0.00055 0.00320 0.00399 2.10191 A9 2.12557 -0.00063 -0.00037 -0.00021 -0.00081 2.12475 A10 2.07075 -0.00065 0.00039 -0.00232 -0.00200 2.06875 A11 2.10553 -0.00154 -0.00020 -0.00218 -0.00235 2.10318 A12 2.09787 0.00223 0.00010 0.00444 0.00469 2.10256 A13 2.12079 -0.00001 -0.00035 0.00112 0.00070 2.12149 A14 2.05017 -0.00011 0.00059 -0.00209 -0.00146 2.04871 A15 2.11215 0.00012 -0.00026 0.00102 0.00080 2.11294 A16 2.09305 0.00075 0.00001 0.00251 0.00248 2.09553 A17 2.06684 -0.00068 0.00037 -0.00386 -0.00348 2.06336 A18 2.12315 -0.00007 -0.00038 0.00147 0.00110 2.12425 A19 2.06620 0.00304 0.00148 0.04179 0.04230 2.10850 A20 1.53831 -0.00233 -0.00089 -0.00920 -0.00990 1.52841 A21 2.15983 0.00045 -0.00017 -0.00438 -0.00565 2.15417 A22 1.48001 0.00153 -0.00387 0.02768 0.02346 1.50348 A23 1.99406 -0.00295 -0.00128 -0.00582 -0.00921 1.98486 A24 2.13521 0.00058 -0.00099 0.00670 0.00568 2.14089 A25 1.77449 -0.00241 0.00118 -0.01109 -0.00980 1.76469 A26 2.11737 0.00058 -0.00011 0.00460 0.00430 2.12167 A27 1.45276 0.00099 0.00287 0.00592 0.00864 1.46139 A28 2.00927 -0.00137 0.00080 -0.01767 -0.01710 1.99217 A29 0.87760 -0.00207 0.00236 -0.01058 -0.00826 0.86934 A30 2.15967 0.00201 -0.00239 0.00764 0.00527 2.16494 A31 2.61369 0.00192 -0.00145 0.00098 -0.00060 2.61309 A32 2.28149 0.00118 -0.00313 0.01649 0.01313 2.29462 A33 3.69814 -0.00188 -0.00106 -0.01358 -0.01555 3.68259 A34 4.19521 0.00120 -0.00541 0.11682 0.11159 4.30680 D1 0.05233 -0.00036 -0.00048 -0.01826 -0.01875 0.03358 D2 -3.10047 -0.00007 -0.00006 -0.01078 -0.01083 -3.11130 D3 -3.10027 -0.00042 -0.00036 -0.01730 -0.01768 -3.11794 D4 0.03012 -0.00014 0.00006 -0.00983 -0.00976 0.02036 D5 0.00133 -0.00014 0.00019 -0.00394 -0.00376 -0.00243 D6 3.12476 0.00007 0.00046 0.00367 0.00413 3.12889 D7 -3.12959 -0.00008 0.00008 -0.00490 -0.00483 -3.13442 D8 -0.00616 0.00013 0.00035 0.00271 0.00306 -0.00310 D9 -0.04404 0.00061 0.00027 0.02356 0.02381 -0.02023 D10 -3.04448 0.00049 -0.00262 0.01578 0.01324 -3.03124 D11 3.10835 0.00033 -0.00013 0.01635 0.01618 3.12453 D12 0.10791 0.00022 -0.00302 0.00857 0.00561 0.11352 D13 -0.01484 -0.00029 0.00019 -0.00735 -0.00718 -0.02202 D14 -3.01272 -0.00081 -0.00305 -0.00721 -0.01028 -3.02299 D15 2.98322 0.00000 0.00317 0.00085 0.00395 2.98717 D16 -0.01466 -0.00052 -0.00007 0.00099 0.00085 -0.01381 D17 0.03173 -0.00015 0.00883 -0.01924 -0.01031 0.02142 D18 1.48157 0.00002 0.00360 0.00318 0.00678 1.48835 D19 -2.71364 -0.00118 0.00900 -0.11363 -0.10481 -2.81845 D20 -2.96252 -0.00027 0.00579 -0.02724 -0.02128 -2.98380 D21 -1.51268 -0.00010 0.00056 -0.00481 -0.00419 -1.51687 D22 0.57530 -0.00130 0.00597 -0.12163 -0.11579 0.45951 D23 0.06797 -0.00022 -0.00048 -0.01418 -0.01462 0.05335 D24 -3.08720 -0.00029 -0.00112 -0.00979 -0.01088 -3.09808 D25 3.06650 -0.00002 0.00273 -0.01489 -0.01212 3.05438 D26 -0.08867 -0.00009 0.00209 -0.01049 -0.00838 -0.09705 D27 -0.51267 -0.00036 -0.00288 -0.00005 -0.00297 -0.51564 D28 1.04658 -0.00057 0.00105 0.00139 0.00229 1.04887 D29 2.86016 0.00091 -0.00151 0.03626 0.03481 2.89497 D30 2.77487 -0.00065 -0.00617 0.00066 -0.00557 2.76930 D31 -1.94907 -0.00086 -0.00224 0.00210 -0.00030 -1.94937 D32 -0.13549 0.00062 -0.00481 0.03697 0.03221 -0.10327 D33 -0.06199 0.00040 0.00030 0.02010 0.02041 -0.04157 D34 3.09837 0.00019 0.00001 0.01229 0.01229 3.11065 D35 3.09366 0.00048 0.00095 0.01557 0.01656 3.11022 D36 -0.02917 0.00027 0.00067 0.00776 0.00843 -0.02074 D37 1.87998 -0.00040 0.00236 -0.01365 -0.01091 1.86907 D38 -2.33112 0.00282 0.00456 0.02719 0.03073 -2.30039 D39 -0.71273 0.00076 -0.00216 0.00633 0.00425 -0.70849 D40 1.41142 0.00155 -0.00253 0.01431 0.01156 1.42298 D41 -1.86954 -0.00476 0.00159 -0.02237 -0.02053 -1.89007 D42 1.72208 0.00195 -0.00197 0.01232 0.01037 1.73245 D43 1.47185 0.00111 -0.00036 0.02162 0.02118 1.49304 Item Value Threshold Converged? Maximum Force 0.011867 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.135876 0.001800 NO RMS Displacement 0.025689 0.001200 NO Predicted change in Energy=-9.540305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151466 -1.080189 -0.028962 2 6 0 1.933235 -1.625650 -0.269831 3 6 0 0.777228 -0.797092 -0.606398 4 6 0 0.975580 0.641333 -0.648580 5 6 0 2.292912 1.171018 -0.329186 6 6 0 3.340192 0.352730 -0.056900 7 1 0 -0.634216 -2.422025 -0.541975 8 1 0 4.015646 -1.703981 0.200301 9 1 0 1.779047 -2.703383 -0.222549 10 6 0 -0.482868 -1.362966 -0.719844 11 6 0 -0.099251 1.493005 -0.821278 12 1 0 2.410288 2.255323 -0.325920 13 1 0 4.332080 0.744908 0.154202 14 1 0 -0.991016 1.207750 -1.373737 15 8 0 -0.764608 -1.025016 2.307296 16 8 0 -1.184714 1.050241 0.739992 17 16 0 -1.384335 -0.310172 1.239487 18 1 0 -1.302548 -0.888165 -1.232662 19 1 0 -0.015971 2.556190 -0.633074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356331 0.000000 3 C 2.459793 1.461553 0.000000 4 C 2.842893 2.489933 1.452649 0.000000 5 C 2.427999 2.820326 2.499520 1.455314 0.000000 6 C 1.445564 2.436977 2.862311 2.454540 1.356661 7 H 4.049085 2.701866 2.153307 3.462221 4.639322 8 H 1.090177 2.136257 3.458405 3.932314 3.393196 9 H 2.134424 1.089733 2.187448 3.466149 3.909784 10 C 3.710210 2.471653 1.385975 2.479792 3.778709 11 C 4.220929 3.763123 2.461489 1.382183 2.463386 12 H 3.429747 3.910585 3.473152 2.183451 1.090645 13 H 2.181370 3.399089 3.948828 3.452720 2.138560 14 H 4.919679 4.218768 2.781166 2.171217 3.446247 15 O 4.560349 3.778981 3.304364 3.813421 4.595871 16 O 4.892083 4.231045 3.012411 2.600425 3.640277 17 S 4.772355 3.874893 2.883875 3.168495 4.263426 18 H 4.617792 3.455606 2.173929 2.805420 4.240734 19 H 4.860130 4.628081 3.445922 2.156407 2.709611 6 7 8 9 10 6 C 0.000000 7 H 4.871395 0.000000 8 H 2.180011 4.763169 0.000000 9 H 3.435759 2.450517 2.485957 0.000000 10 C 4.242511 1.084504 4.604301 2.675870 0.000000 11 C 3.703278 3.961269 5.310058 4.636394 2.883404 12 H 2.134702 5.585093 4.304668 4.999791 4.649467 13 H 1.087294 5.931123 2.469678 4.307044 5.328303 14 H 4.607004 3.740909 6.001869 4.929041 2.700810 15 O 4.933254 3.176000 5.267946 3.960709 3.058947 16 O 4.647186 3.742074 5.909378 4.878531 2.906420 17 S 4.943806 2.862902 5.672954 4.227528 2.399999 18 H 4.947451 1.810095 5.567955 3.716392 1.077170 19 H 4.055989 5.017286 5.924315 5.572588 3.947824 11 12 13 14 15 11 C 0.000000 12 H 2.669137 0.000000 13 H 4.598685 2.491015 0.000000 14 H 1.087118 3.710013 5.557353 0.000000 15 O 4.070762 5.270144 5.809016 4.311207 0.000000 16 O 1.952392 3.938582 5.556203 2.128421 2.634316 17 S 3.024837 4.840602 5.913411 3.047577 1.426632 18 H 2.699468 4.948620 6.028212 2.123632 3.583212 19 H 1.082922 2.464061 4.775573 1.821424 4.693748 16 17 18 19 16 O 0.000000 17 S 1.462897 0.000000 18 H 2.768152 2.540135 0.000000 19 H 2.349288 3.687131 3.725368 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 -2.595811 -1.094568 -0.275071 2 6 0 -1.515127 -1.406217 0.482972 3 6 0 -0.531619 -0.394893 0.865169 4 6 0 -0.741083 0.958089 0.379625 5 6 0 -1.890537 1.220245 -0.473587 6 6 0 -2.791577 0.249913 -0.768734 7 1 0 0.835624 -1.800269 1.755282 8 1 0 -3.338143 -1.847962 -0.539313 9 1 0 -1.347902 -2.424096 0.834364 10 6 0 0.629520 -0.760073 1.527987 11 6 0 0.217662 1.932728 0.582887 12 1 0 -2.006781 2.232955 -0.861416 13 1 0 -3.666401 0.449941 -1.382639 14 1 0 0.888067 1.926849 1.438662 15 8 0 1.860696 -1.329760 -1.213695 16 8 0 1.747071 1.156270 -0.349773 17 16 0 2.103246 -0.261714 -0.299515 18 1 0 1.240019 -0.066334 2.081441 19 1 0 0.192868 2.872922 0.046100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6813409 0.7934235 0.6803389 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7804567071 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002810 -0.001384 -0.000456 Ang= 0.36 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) = -0.479441288411E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9999 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 -0.000309931 0.000469500 -0.000025935 2 6 -0.002062181 0.001042661 -0.000992667 3 6 -0.005226865 -0.002967459 0.000665582 4 6 0.000884203 -0.001723770 0.001317217 5 6 -0.001435568 -0.000701831 -0.000012481 6 6 -0.000314995 -0.000595133 -0.000192300 7 1 0.000305087 0.001938787 -0.002339877 8 1 0.000012808 0.000263164 0.000161275 9 1 -0.000332488 0.000427982 -0.000470529 10 6 0.004083234 0.005936588 0.012480704 11 6 -0.002709842 -0.001919832 0.002082395 12 1 -0.000312817 -0.000285833 -0.000493970 13 1 0.000037826 -0.000248677 0.000142036 14 1 -0.000021734 0.000510373 -0.000135799 15 8 -0.001286238 0.002037364 -0.001196195 16 8 0.002107847 0.001009201 -0.001985228 17 16 0.006475738 -0.005447277 -0.006081865 18 1 0.000323638 -0.000619683 -0.003000880 19 1 -0.000217722 0.000873874 0.000078517 ------------------------------------------------------------------- Cartesian Forces: Max 0.012480704 RMS 0.002717919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009162569 RMS 0.001533546 Search for a local minimum. Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.83D-04 DEPred=-9.54D-04 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 3.1421D+00 6.9653D-01 Trust test= 6.11D-01 RLast= 2.32D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01179 0.01407 0.01481 0.01710 0.01850 Eigenvalues --- 0.02043 0.02086 0.02107 0.02117 0.02119 Eigenvalues --- 0.02134 0.02419 0.02858 0.04383 0.04483 Eigenvalues --- 0.06432 0.07367 0.11058 0.11565 0.12787 Eigenvalues --- 0.13170 0.14891 0.15861 0.15999 0.16002 Eigenvalues --- 0.16015 0.20351 0.21989 0.22493 0.22919 Eigenvalues --- 0.24257 0.30013 0.31664 0.32372 0.32986 Eigenvalues --- 0.34364 0.34876 0.34894 0.34989 0.35001 Eigenvalues --- 0.40052 0.40984 0.43964 0.44609 0.45474 Eigenvalues --- 0.45832 0.49959 0.57284 0.819591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.89898836D-04 EMin= 1.17851275D-02 Quartic linear search produced a step of -0.25889. Iteration 1 RMS(Cart)= 0.01651238 RMS(Int)= 0.00026239 Iteration 2 RMS(Cart)= 0.00024570 RMS(Int)= 0.00005758 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005758 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56309 -0.00046 0.00083 -0.00223 -0.00139 2.56170 R2 2.73172 -0.00094 -0.00142 -0.00027 -0.00169 2.73003 R3 2.06014 -0.00011 0.00045 -0.00097 -0.00051 2.05962 R4 2.76194 -0.00328 -0.00249 -0.00229 -0.00478 2.75715 R5 2.05930 -0.00040 0.00008 -0.00117 -0.00109 2.05820 R6 2.74511 -0.00213 -0.00310 0.00117 -0.00194 2.74317 R7 2.61911 -0.00916 -0.00729 -0.00095 -0.00826 2.61085 R8 2.75015 -0.00214 -0.00229 -0.00198 -0.00428 2.74587 R9 2.61195 -0.00018 -0.00387 0.00815 0.00430 2.61625 R10 2.56372 -0.00016 0.00116 -0.00238 -0.00121 2.56250 R11 2.06102 -0.00032 -0.00011 -0.00089 -0.00100 2.06002 R12 2.05469 -0.00003 0.00029 -0.00059 -0.00029 2.05439 R13 2.04942 -0.00232 -0.00039 -0.00332 -0.00371 2.04570 R14 5.78057 -0.00125 -0.00581 0.01327 0.00746 5.78804 R15 4.53534 -0.00640 0.00000 0.00000 0.00000 4.53534 R16 2.03556 0.00091 -0.00053 0.00466 0.00414 2.03969 R17 2.05436 -0.00005 0.00085 -0.00069 0.00016 2.05452 R18 3.68949 -0.00410 0.00000 0.00000 0.00000 3.68949 R19 2.04643 0.00128 0.00013 0.00304 0.00315 2.04958 R20 2.69594 -0.00249 0.00207 -0.00656 -0.00449 2.69146 R21 2.76447 -0.00057 0.00005 -0.00050 -0.00045 2.76403 R22 4.43951 -0.00067 -0.01341 0.02179 0.00840 4.44791 A1 2.10886 -0.00031 -0.00050 -0.00039 -0.00089 2.10797 A2 2.11673 0.00040 -0.00048 0.00309 0.00261 2.11935 A3 2.05755 -0.00009 0.00098 -0.00268 -0.00171 2.05585 A4 2.12154 -0.00009 -0.00005 0.00004 -0.00002 2.12152 A5 2.11427 0.00055 -0.00004 0.00291 0.00288 2.11715 A6 2.04737 -0.00045 0.00007 -0.00295 -0.00287 2.04451 A7 2.04883 0.00081 0.00048 0.00113 0.00162 2.05046 A8 2.10191 -0.00137 -0.00103 -0.00080 -0.00179 2.10012 A9 2.12475 0.00062 0.00021 0.00096 0.00110 2.12585 A10 2.06875 0.00006 0.00052 -0.00157 -0.00104 2.06771 A11 2.10318 -0.00024 0.00061 0.00135 0.00192 2.10511 A12 2.10256 0.00021 -0.00121 0.00010 -0.00108 2.10148 A13 2.12149 -0.00019 -0.00018 0.00085 0.00066 2.12215 A14 2.04871 -0.00030 0.00038 -0.00376 -0.00338 2.04532 A15 2.11294 0.00050 -0.00021 0.00290 0.00270 2.11564 A16 2.09553 -0.00027 -0.00064 0.00076 0.00012 2.09565 A17 2.06336 -0.00013 0.00090 -0.00307 -0.00217 2.06119 A18 2.12425 0.00040 -0.00028 0.00236 0.00207 2.12632 A19 2.10850 -0.00052 -0.01095 0.01253 0.00141 2.10991 A20 1.52841 -0.00147 0.00256 -0.01570 -0.01309 1.51532 A21 2.15417 0.00022 0.00146 -0.00913 -0.00787 2.14630 A22 1.50348 0.00103 -0.00607 0.02254 0.01640 1.51988 A23 1.98486 -0.00032 0.00238 -0.01361 -0.01161 1.97325 A24 2.14089 -0.00019 -0.00147 0.00575 0.00429 2.14518 A25 1.76469 -0.00240 0.00254 -0.01405 -0.01145 1.75324 A26 2.12167 0.00003 -0.00111 0.00258 0.00151 2.12318 A27 1.46139 0.00131 -0.00224 0.00652 0.00430 1.46570 A28 1.99217 0.00016 0.00443 -0.00930 -0.00482 1.98735 A29 0.86934 -0.00223 0.00214 -0.00507 -0.00293 0.86641 A30 2.16494 0.00022 -0.00136 -0.00332 -0.00469 2.16025 A31 2.61309 0.00016 0.00016 -0.00451 -0.00433 2.60875 A32 2.29462 0.00003 -0.00340 0.00865 0.00519 2.29981 A33 3.68259 -0.00125 0.00403 -0.02483 -0.02096 3.66162 A34 4.30680 -0.00223 -0.02889 -0.02880 -0.05764 4.24916 D1 0.03358 -0.00031 0.00485 -0.01534 -0.01047 0.02311 D2 -3.11130 -0.00032 0.00280 -0.01290 -0.01008 -3.12138 D3 -3.11794 -0.00018 0.00458 -0.01223 -0.00765 -3.12559 D4 0.02036 -0.00020 0.00253 -0.00980 -0.00726 0.01310 D5 -0.00243 0.00004 0.00097 0.00010 0.00107 -0.00136 D6 3.12889 0.00013 -0.00107 0.00469 0.00362 3.13251 D7 -3.13442 -0.00009 0.00125 -0.00294 -0.00167 -3.13609 D8 -0.00310 0.00000 -0.00079 0.00166 0.00087 -0.00223 D9 -0.02023 0.00032 -0.00616 0.01681 0.01065 -0.00958 D10 -3.03124 -0.00023 -0.00343 0.00588 0.00247 -3.02877 D11 3.12453 0.00033 -0.00419 0.01445 0.01027 3.13480 D12 0.11352 -0.00023 -0.00145 0.00352 0.00209 0.11561 D13 -0.02202 -0.00009 0.00186 -0.00379 -0.00193 -0.02395 D14 -3.02299 -0.00042 0.00266 -0.00289 -0.00024 -3.02323 D15 2.98717 0.00031 -0.00102 0.00715 0.00615 2.99332 D16 -0.01381 -0.00002 -0.00022 0.00805 0.00784 -0.00597 D17 0.02142 -0.00098 0.00267 -0.01633 -0.01363 0.00779 D18 1.48835 -0.00061 -0.00176 -0.00077 -0.00252 1.48583 D19 -2.81845 0.00162 0.02713 0.02802 0.05512 -2.76333 D20 -2.98380 -0.00157 0.00551 -0.02775 -0.02220 -3.00600 D21 -1.51687 -0.00119 0.00109 -0.01219 -0.01109 -1.52796 D22 0.45951 0.00104 0.02998 0.01660 0.04655 0.50607 D23 0.05335 -0.00018 0.00378 -0.01091 -0.00713 0.04622 D24 -3.09808 -0.00026 0.00282 -0.01261 -0.00980 -3.10788 D25 3.05438 0.00012 0.00314 -0.01170 -0.00857 3.04581 D26 -0.09705 0.00004 0.00217 -0.01341 -0.01123 -0.10829 D27 -0.51564 0.00055 0.00077 0.00693 0.00771 -0.50793 D28 1.04887 0.00056 -0.00059 0.00690 0.00633 1.05520 D29 2.89497 0.00055 -0.00901 0.01280 0.00378 2.89875 D30 2.76930 0.00022 0.00144 0.00798 0.00942 2.77873 D31 -1.94937 0.00023 0.00008 0.00795 0.00804 -1.94133 D32 -0.10327 0.00023 -0.00834 0.01384 0.00550 -0.09778 D33 -0.04157 0.00022 -0.00528 0.01306 0.00777 -0.03380 D34 3.11065 0.00012 -0.00318 0.00834 0.00516 3.11581 D35 3.11022 0.00030 -0.00429 0.01487 0.01058 3.12080 D36 -0.02074 0.00021 -0.00218 0.01014 0.00796 -0.01277 D37 1.86907 0.00132 0.00282 -0.00982 -0.00694 1.86213 D38 -2.30039 0.00086 -0.00796 0.00239 -0.00576 -2.30615 D39 -0.70849 0.00144 -0.00110 -0.00259 -0.00366 -0.71215 D40 1.42298 0.00148 -0.00299 0.00443 0.00147 1.42445 D41 -1.89007 -0.00182 0.00532 -0.01992 -0.01453 -1.90460 D42 1.73245 0.00219 -0.00269 0.01633 0.01367 1.74612 D43 1.49304 0.00047 -0.00548 0.02404 0.01856 1.51159 Item Value Threshold Converged? Maximum Force 0.009173 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.084282 0.001800 NO RMS Displacement 0.016466 0.001200 NO Predicted change in Energy=-3.265842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.141311 -1.080808 -0.018534 2 6 0 1.924807 -1.624932 -0.266900 3 6 0 0.771779 -0.796196 -0.602268 4 6 0 0.970704 0.640969 -0.649176 5 6 0 2.286952 1.168770 -0.332512 6 6 0 3.331168 0.350977 -0.050353 7 1 0 -0.632466 -2.421799 -0.558968 8 1 0 4.004669 -1.702792 0.217354 9 1 0 1.767778 -2.701963 -0.226886 10 6 0 -0.483282 -1.361727 -0.719846 11 6 0 -0.104157 1.496224 -0.822196 12 1 0 2.404697 2.252460 -0.342623 13 1 0 4.323121 0.740821 0.163937 14 1 0 -1.002596 1.213440 -1.365199 15 8 0 -0.732120 -1.025426 2.314346 16 8 0 -1.166206 1.054017 0.755250 17 16 0 -1.354661 -0.308450 1.252792 18 1 0 -1.284997 -0.901777 -1.277262 19 1 0 -0.018356 2.562051 -0.640572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355595 0.000000 3 C 2.456915 1.459024 0.000000 4 C 2.841436 2.488123 1.451625 0.000000 5 C 2.426750 2.817841 2.495919 1.453052 0.000000 6 C 1.444669 2.434946 2.858512 2.452443 1.356019 7 H 4.041252 2.694429 2.148572 3.458155 4.633192 8 H 1.089906 2.136912 3.456194 3.930526 3.390984 9 H 2.134982 1.089154 2.182860 3.462492 3.906824 10 C 3.702489 2.464413 1.381603 2.475855 3.771954 11 C 4.221378 3.763863 2.463904 1.384458 2.462604 12 H 3.429039 3.907710 3.468161 2.178810 1.090114 13 H 2.179060 3.396221 3.944810 3.451061 2.139062 14 H 4.924333 4.222832 2.787312 2.175851 3.448125 15 O 4.522042 3.752532 3.289512 3.802492 4.575494 16 O 4.869387 4.216150 3.003652 2.590253 3.622250 17 S 4.735670 3.846752 2.863719 3.150588 4.237536 18 H 4.605285 3.441893 2.167277 2.804058 4.235391 19 H 4.862185 4.631019 3.450159 2.160756 2.711194 6 7 8 9 10 6 C 0.000000 7 H 4.863884 0.000000 8 H 2.177898 4.756330 0.000000 9 H 3.434501 2.439251 2.489854 0.000000 10 C 4.234573 1.082538 4.597431 2.665805 0.000000 11 C 3.702539 3.962234 5.310068 4.635010 2.884804 12 H 2.135277 5.578517 4.303196 4.996536 4.641666 13 H 1.087138 5.923056 2.464855 4.305262 5.320083 14 H 4.610225 3.741920 6.006795 4.929616 2.705117 15 O 4.898632 3.196204 5.224306 3.939305 3.062897 16 O 4.622731 3.754110 5.884495 4.866235 2.911720 17 S 4.908159 2.875810 5.633715 4.203330 2.399999 18 H 4.937983 1.803388 5.554824 3.696403 1.079358 19 H 4.056663 5.022205 5.925339 5.574159 3.952021 11 12 13 14 15 11 C 0.000000 12 H 2.663875 0.000000 13 H 4.598248 2.494395 0.000000 14 H 1.087203 3.706058 5.561015 0.000000 15 O 4.073199 5.257722 5.770558 4.315638 0.000000 16 O 1.952392 3.923384 5.529960 2.132719 2.635013 17 S 3.020958 4.820413 5.875694 3.048602 1.424257 18 H 2.711434 4.943338 6.018818 2.135796 3.636016 19 H 1.084590 2.460854 4.776246 1.820045 4.702232 16 17 18 19 16 O 0.000000 17 S 1.462661 0.000000 18 H 2.823180 2.599628 0.000000 19 H 2.353731 3.689216 3.742707 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 -2.577797 -1.096832 -0.276084 2 6 0 -1.503669 -1.400617 0.493074 3 6 0 -0.523656 -0.387659 0.870219 4 6 0 -0.733377 0.962573 0.380213 5 6 0 -1.879873 1.218873 -0.474897 6 6 0 -2.774050 0.244643 -0.775080 7 1 0 0.826852 -1.782665 1.790246 8 1 0 -3.316502 -1.851964 -0.544382 9 1 0 -1.337409 -2.413132 0.858350 10 6 0 0.629178 -0.747910 1.541055 11 6 0 0.224788 1.941776 0.579726 12 1 0 -1.999344 2.232730 -0.857220 13 1 0 -3.645882 0.437853 -1.395119 14 1 0 0.901783 1.941161 1.430425 15 8 0 1.840209 -1.341879 -1.208843 16 8 0 1.740097 1.152349 -0.364984 17 16 0 2.084669 -0.267917 -0.305873 18 1 0 1.206710 -0.053093 2.131564 19 1 0 0.197371 2.882930 0.041383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6713415 0.8017340 0.6871667 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1160820063 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002942 -0.000523 0.000624 Ang= 0.35 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) = -0.514810814980E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9999 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 0.000690326 0.000374706 0.000148247 2 6 -0.001439835 -0.000067731 -0.000066273 3 6 -0.001815551 -0.000361908 0.000058296 4 6 -0.001343848 -0.000262986 0.000479921 5 6 -0.001119494 0.000538547 -0.000258388 6 6 0.000735759 -0.000606773 0.000090938 7 1 -0.000198828 0.000970867 -0.000756390 8 1 0.000056430 -0.000050621 0.000052306 9 1 -0.000023684 -0.000050973 -0.000172597 10 6 -0.000570275 0.004591802 0.008522840 11 6 -0.002089362 -0.002543912 0.003352911 12 1 0.000106036 0.000102330 -0.000145893 13 1 0.000094003 0.000042650 0.000107640 14 1 0.000391801 0.000197947 -0.000134884 15 8 -0.000115774 0.000989599 0.000184528 16 8 0.002488878 0.001369782 -0.002812126 17 16 0.004358354 -0.005275121 -0.008984376 18 1 -0.000252325 0.000125391 0.000234235 19 1 0.000047390 -0.000083595 0.000099067 ------------------------------------------------------------------- Cartesian Forces: Max 0.008984376 RMS 0.002190427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007902099 RMS 0.001113745 Search for a local minimum. Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -3.54D-04 DEPred=-3.27D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.1421D+00 3.4856D-01 Trust test= 1.08D+00 RLast= 1.16D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01155 0.01408 0.01505 0.01712 0.01773 Eigenvalues --- 0.02085 0.02101 0.02116 0.02119 0.02120 Eigenvalues --- 0.02202 0.02593 0.02961 0.04424 0.04471 Eigenvalues --- 0.05466 0.07312 0.11001 0.11518 0.12696 Eigenvalues --- 0.13011 0.15118 0.15848 0.15998 0.16001 Eigenvalues --- 0.16016 0.20055 0.21994 0.22483 0.22983 Eigenvalues --- 0.24269 0.29988 0.31627 0.32191 0.32953 Eigenvalues --- 0.34347 0.34892 0.34902 0.34996 0.35017 Eigenvalues --- 0.40037 0.40878 0.44135 0.44737 0.44893 Eigenvalues --- 0.46437 0.47305 0.60013 0.808661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27753986D-04 EMin= 1.15483216D-02 Quartic linear search produced a step of 0.09900. Iteration 1 RMS(Cart)= 0.01013157 RMS(Int)= 0.00006647 Iteration 2 RMS(Cart)= 0.00006618 RMS(Int)= 0.00002217 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002217 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56170 0.00085 -0.00014 0.00140 0.00126 2.56297 R2 2.73003 -0.00001 -0.00017 0.00095 0.00078 2.73081 R3 2.05962 0.00008 -0.00005 -0.00004 -0.00009 2.05953 R4 2.75715 -0.00066 -0.00047 -0.00116 -0.00164 2.75552 R5 2.05820 0.00005 -0.00011 -0.00005 -0.00016 2.05804 R6 2.74317 -0.00139 -0.00019 -0.00182 -0.00203 2.74115 R7 2.61085 -0.00293 -0.00082 -0.00913 -0.00996 2.60089 R8 2.74587 -0.00020 -0.00042 0.00042 0.00000 2.74587 R9 2.61625 -0.00192 0.00043 -0.00136 -0.00094 2.61531 R10 2.56250 0.00099 -0.00012 0.00179 0.00168 2.56418 R11 2.06002 0.00011 -0.00010 0.00031 0.00021 2.06023 R12 2.05439 0.00012 -0.00003 0.00020 0.00017 2.05456 R13 2.04570 -0.00104 -0.00037 -0.00406 -0.00442 2.04128 R14 5.78804 -0.00150 0.00074 0.01326 0.01399 5.80203 R15 4.53534 -0.00790 0.00000 0.00000 0.00000 4.53534 R16 2.03969 0.00012 0.00041 0.00118 0.00159 2.04128 R17 2.05452 -0.00031 0.00002 -0.00147 -0.00145 2.05306 R18 3.68949 -0.00412 0.00000 0.00000 0.00000 3.68949 R19 2.04958 0.00052 0.00031 0.00096 0.00126 2.05084 R20 2.69146 0.00002 -0.00044 -0.00270 -0.00314 2.68832 R21 2.76403 -0.00023 -0.00004 -0.00158 -0.00161 2.76242 R22 4.44791 -0.00102 0.00083 0.00178 0.00262 4.45052 A1 2.10797 -0.00019 -0.00009 -0.00017 -0.00027 2.10770 A2 2.11935 0.00009 0.00026 0.00075 0.00102 2.12036 A3 2.05585 0.00010 -0.00017 -0.00057 -0.00074 2.05511 A4 2.12152 -0.00008 0.00000 -0.00088 -0.00089 2.12063 A5 2.11715 0.00010 0.00029 0.00132 0.00161 2.11876 A6 2.04451 -0.00002 -0.00028 -0.00045 -0.00072 2.04378 A7 2.05046 0.00040 0.00016 0.00193 0.00210 2.05256 A8 2.10012 -0.00041 -0.00018 0.00087 0.00072 2.10085 A9 2.12585 0.00001 0.00011 -0.00274 -0.00267 2.12318 A10 2.06771 0.00031 -0.00010 -0.00006 -0.00018 2.06753 A11 2.10511 -0.00052 0.00019 -0.00071 -0.00056 2.10455 A12 2.10148 0.00025 -0.00011 0.00174 0.00165 2.10313 A13 2.12215 -0.00019 0.00007 -0.00053 -0.00048 2.12167 A14 2.04532 0.00016 -0.00034 0.00011 -0.00022 2.04511 A15 2.11564 0.00004 0.00027 0.00040 0.00068 2.11632 A16 2.09565 -0.00025 0.00001 0.00007 0.00007 2.09573 A17 2.06119 0.00012 -0.00021 -0.00071 -0.00092 2.06026 A18 2.12632 0.00013 0.00020 0.00065 0.00086 2.12718 A19 2.10991 -0.00027 0.00014 0.01063 0.01073 2.12064 A20 1.51532 -0.00068 -0.00130 -0.00756 -0.00884 1.50648 A21 2.14630 0.00039 -0.00078 -0.00135 -0.00220 2.14410 A22 1.51988 0.00014 0.00162 0.01285 0.01448 1.53436 A23 1.97325 -0.00012 -0.00115 -0.00367 -0.00496 1.96829 A24 2.14518 -0.00016 0.00043 0.00259 0.00301 2.14819 A25 1.75324 -0.00084 -0.00113 -0.00567 -0.00681 1.74644 A26 2.12318 -0.00051 0.00015 0.00016 0.00031 2.12349 A27 1.46570 0.00033 0.00043 0.00666 0.00710 1.47280 A28 1.98735 0.00049 -0.00048 -0.00304 -0.00352 1.98383 A29 0.86641 -0.00251 -0.00029 -0.00476 -0.00506 0.86134 A30 2.16025 0.00036 -0.00046 -0.00379 -0.00425 2.15599 A31 2.60875 0.00028 -0.00043 -0.00388 -0.00431 2.60444 A32 2.29981 -0.00069 0.00051 -0.00021 0.00028 2.30010 A33 3.66162 -0.00028 -0.00208 -0.00891 -0.01105 3.65058 A34 4.24916 -0.00023 -0.00571 0.02724 0.02155 4.27072 D1 0.02311 -0.00009 -0.00104 -0.00671 -0.00774 0.01537 D2 -3.12138 -0.00006 -0.00100 -0.00799 -0.00899 -3.13037 D3 -3.12559 -0.00007 -0.00076 -0.00456 -0.00531 -3.13090 D4 0.01310 -0.00004 -0.00072 -0.00584 -0.00656 0.00654 D5 -0.00136 -0.00004 0.00011 0.00079 0.00089 -0.00046 D6 3.13251 0.00002 0.00036 0.00193 0.00229 3.13479 D7 -3.13609 -0.00006 -0.00017 -0.00129 -0.00145 -3.13755 D8 -0.00223 0.00001 0.00009 -0.00015 -0.00006 -0.00229 D9 -0.00958 0.00016 0.00105 0.00504 0.00609 -0.00349 D10 -3.02877 0.00010 0.00024 0.00470 0.00495 -3.02382 D11 3.13480 0.00013 0.00102 0.00627 0.00728 -3.14111 D12 0.11561 0.00007 0.00021 0.00593 0.00614 0.12175 D13 -0.02395 -0.00012 -0.00019 0.00217 0.00198 -0.02197 D14 -3.02323 -0.00048 -0.00002 -0.00566 -0.00568 -3.02891 D15 2.99332 -0.00009 0.00061 0.00279 0.00340 2.99671 D16 -0.00597 -0.00045 0.00078 -0.00505 -0.00426 -0.01023 D17 0.00779 -0.00039 -0.00135 -0.00896 -0.01029 -0.00250 D18 1.48583 -0.00060 -0.00025 0.00032 0.00008 1.48591 D19 -2.76333 -0.00037 0.00546 -0.02692 -0.02147 -2.78480 D20 -3.00600 -0.00048 -0.00220 -0.00966 -0.01183 -3.01784 D21 -1.52796 -0.00069 -0.00110 -0.00038 -0.00146 -1.52942 D22 0.50607 -0.00046 0.00461 -0.02762 -0.02301 0.48305 D23 0.04622 -0.00001 -0.00071 -0.00806 -0.00876 0.03746 D24 -3.10788 -0.00012 -0.00097 -0.00972 -0.01068 -3.11856 D25 3.04581 0.00029 -0.00085 -0.00045 -0.00130 3.04451 D26 -0.10829 0.00018 -0.00111 -0.00211 -0.00322 -0.11151 D27 -0.50793 0.00003 0.00076 0.00545 0.00622 -0.50171 D28 1.05520 -0.00014 0.00063 0.01028 0.01090 1.06610 D29 2.89875 0.00081 0.00037 0.00732 0.00769 2.90644 D30 2.77873 -0.00035 0.00093 -0.00238 -0.00144 2.77728 D31 -1.94133 -0.00052 0.00080 0.00245 0.00324 -1.93809 D32 -0.09778 0.00043 0.00054 -0.00051 0.00003 -0.09774 D33 -0.03380 0.00010 0.00077 0.00669 0.00746 -0.02635 D34 3.11581 0.00003 0.00051 0.00551 0.00602 3.12183 D35 3.12080 0.00021 0.00105 0.00842 0.00946 3.13026 D36 -0.01277 0.00014 0.00079 0.00724 0.00802 -0.00475 D37 1.86213 0.00127 -0.00069 0.00528 0.00462 1.86675 D38 -2.30615 0.00105 -0.00057 0.01544 0.01478 -2.29136 D39 -0.71215 0.00079 -0.00036 -0.00029 -0.00063 -0.71278 D40 1.42445 0.00069 0.00015 0.00339 0.00353 1.42798 D41 -1.90460 -0.00147 -0.00144 -0.00638 -0.00780 -1.91240 D42 1.74612 0.00152 0.00135 0.00508 0.00645 1.75258 D43 1.51159 0.00033 0.00184 0.00584 0.00767 1.51926 Item Value Threshold Converged? Maximum Force 0.002999 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.044253 0.001800 NO RMS Displacement 0.010143 0.001200 NO Predicted change in Energy=-6.710656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137693 -1.081738 -0.011582 2 6 0 1.922673 -1.626794 -0.268668 3 6 0 0.770883 -0.797488 -0.603112 4 6 0 0.967296 0.639010 -0.647825 5 6 0 2.283205 1.168150 -0.331997 6 6 0 3.326801 0.350579 -0.042726 7 1 0 -0.639334 -2.417841 -0.578010 8 1 0 4.000710 -1.702417 0.228720 9 1 0 1.766134 -2.704115 -0.237875 10 6 0 -0.479665 -1.359502 -0.723788 11 6 0 -0.108131 1.491484 -0.826965 12 1 0 2.401738 2.251757 -0.350475 13 1 0 4.317833 0.740224 0.176580 14 1 0 -1.005467 1.208115 -1.369949 15 8 0 -0.708702 -1.019966 2.319073 16 8 0 -1.159738 1.051806 0.758166 17 16 0 -1.336349 -0.310634 1.257616 18 1 0 -1.285061 -0.885865 -1.265858 19 1 0 -0.024373 2.559093 -0.650946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356264 0.000000 3 C 2.456114 1.458157 0.000000 4 C 2.841901 2.488045 1.450552 0.000000 5 C 2.427924 2.818813 2.494866 1.453050 0.000000 6 C 1.445083 2.435698 2.857412 2.452875 1.356906 7 H 4.046225 2.699134 2.148228 3.454051 4.632611 8 H 1.089856 2.138072 3.455811 3.930930 3.391812 9 H 2.136467 1.089070 2.181548 3.461601 3.907770 10 C 3.697251 2.459635 1.376333 2.468505 3.765100 11 C 4.221576 3.762914 2.462147 1.383961 2.463337 12 H 3.430550 3.908881 3.467190 2.178760 1.090227 13 H 2.178917 3.396735 3.943771 3.451954 2.140440 14 H 4.924872 4.221792 2.786736 2.176497 3.448812 15 O 4.497835 3.740158 3.282961 3.789941 4.557141 16 O 4.859263 4.210765 3.000044 2.582922 3.613288 17 S 4.714077 3.831847 2.853027 3.136767 4.220764 18 H 4.601340 3.439901 2.161931 2.789323 4.221801 19 H 4.864474 4.632362 3.449834 2.161050 2.713184 6 7 8 9 10 6 C 0.000000 7 H 4.866302 0.000000 8 H 2.177758 4.763680 0.000000 9 H 3.435829 2.446205 2.492878 0.000000 10 C 4.228168 1.080197 4.593323 2.662274 0.000000 11 C 3.703438 3.953097 5.310184 4.632813 2.876944 12 H 2.136570 5.577188 4.304379 4.997734 4.634980 13 H 1.087228 5.925899 2.463693 4.306555 5.313708 14 H 4.611446 3.729447 6.007391 4.926348 2.699380 15 O 4.872552 3.217445 5.197488 3.936896 3.070301 16 O 4.611093 3.754282 5.873354 4.864130 2.910858 17 S 4.886006 2.880221 5.610694 4.194121 2.399999 18 H 4.928906 1.799180 5.553368 3.697644 1.080201 19 H 4.059290 5.015313 5.927527 5.574756 3.945629 11 12 13 14 15 11 C 0.000000 12 H 2.665427 0.000000 13 H 4.600071 2.496786 0.000000 14 H 1.086435 3.706422 5.563110 0.000000 15 O 4.070089 5.244568 5.740609 4.319872 0.000000 16 O 1.952392 3.918300 5.517165 2.139417 2.632888 17 S 3.016891 4.808856 5.851728 3.052897 1.422597 18 H 2.688788 4.926975 6.009760 2.115127 3.633442 19 H 1.085259 2.463889 4.779941 1.817871 4.700956 16 17 18 19 16 O 0.000000 17 S 1.461809 0.000000 18 H 2.804808 2.588714 0.000000 19 H 2.355115 3.687713 3.719569 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 -2.569797 -1.095852 -0.273783 2 6 0 -1.500850 -1.395002 0.505521 3 6 0 -0.520577 -0.381144 0.876169 4 6 0 -0.724993 0.965502 0.377308 5 6 0 -1.870479 1.220045 -0.479676 6 6 0 -2.762912 0.243382 -0.781150 7 1 0 0.827119 -1.761381 1.821444 8 1 0 -3.307616 -1.851611 -0.542551 9 1 0 -1.339684 -2.403059 0.884890 10 6 0 0.625999 -0.735343 1.550111 11 6 0 0.232958 1.943877 0.578458 12 1 0 -1.991714 2.234329 -0.860629 13 1 0 -3.631548 0.432574 -1.407044 14 1 0 0.908310 1.946522 1.429477 15 8 0 1.822197 -1.348591 -1.210284 16 8 0 1.740425 1.145771 -0.371492 17 16 0 2.072390 -0.276486 -0.309297 18 1 0 1.212464 -0.029479 2.119891 19 1 0 0.207350 2.885638 0.039739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6666330 0.8064782 0.6918328 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3807871466 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002426 -0.000513 0.001165 Ang= 0.31 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) = -0.520565655756E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9998 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 -0.000062489 0.000208786 -0.000049739 2 6 0.000431405 -0.000064624 0.000198808 3 6 0.001628099 0.000270882 0.000200868 4 6 -0.000486248 0.001159230 -0.000367205 5 6 -0.000172823 0.000017114 0.000070936 6 6 -0.000154402 -0.000139005 -0.000057958 7 1 0.000085484 -0.000175784 -0.000324085 8 1 -0.000031264 -0.000107291 -0.000002905 9 1 0.000124585 -0.000061570 0.000043681 10 6 -0.005495815 0.003572527 0.007554283 11 6 -0.001430971 -0.001358339 0.003426638 12 1 0.000121459 -0.000030182 0.000095263 13 1 -0.000036965 0.000106955 -0.000021578 14 1 0.000091696 -0.000143932 -0.000042678 15 8 0.000515503 0.000161926 0.001091207 16 8 0.002160131 0.001565236 -0.002925234 17 16 0.002976937 -0.004472163 -0.008785157 18 1 -0.000398081 -0.000145054 -0.000287211 19 1 0.000133758 -0.000364710 0.000182068 ------------------------------------------------------------------- Cartesian Forces: Max 0.008785157 RMS 0.002070676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007183685 RMS 0.000972042 Search for a local minimum. Step number 10 out of a maximum of 109 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 7 8 9 10 DE= -5.75D-05 DEPred=-6.71D-05 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 3.1421D+00 1.9774D-01 Trust test= 8.58D-01 RLast= 6.59D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01120 0.01390 0.01548 0.01714 0.01791 Eigenvalues --- 0.02088 0.02097 0.02115 0.02118 0.02120 Eigenvalues --- 0.02223 0.02590 0.03079 0.03952 0.04449 Eigenvalues --- 0.04864 0.07261 0.11010 0.11518 0.12467 Eigenvalues --- 0.13061 0.15306 0.15935 0.16000 0.16002 Eigenvalues --- 0.16037 0.19674 0.21997 0.22477 0.23054 Eigenvalues --- 0.24334 0.29974 0.31715 0.32047 0.32919 Eigenvalues --- 0.34337 0.34892 0.34902 0.34995 0.35018 Eigenvalues --- 0.40134 0.41187 0.44139 0.44783 0.45613 Eigenvalues --- 0.47278 0.59659 0.60875 0.824451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.98367970D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87455 0.12545 Iteration 1 RMS(Cart)= 0.00435283 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56297 -0.00010 -0.00016 0.00006 -0.00010 2.56287 R2 2.73081 -0.00009 -0.00010 -0.00009 -0.00019 2.73062 R3 2.05953 0.00004 0.00001 0.00003 0.00004 2.05957 R4 2.75552 0.00047 0.00021 0.00034 0.00055 2.75607 R5 2.05804 0.00004 0.00002 0.00001 0.00003 2.05808 R6 2.74115 0.00017 0.00025 0.00081 0.00107 2.74222 R7 2.60089 0.00239 0.00125 0.00249 0.00373 2.60463 R8 2.74587 -0.00017 0.00000 -0.00013 -0.00013 2.74574 R9 2.61531 -0.00157 0.00012 -0.00193 -0.00181 2.61350 R10 2.56418 -0.00019 -0.00021 0.00004 -0.00017 2.56401 R11 2.06023 -0.00002 -0.00003 0.00001 -0.00002 2.06021 R12 2.05456 0.00000 -0.00002 0.00004 0.00002 2.05458 R13 2.04128 0.00012 0.00056 -0.00133 -0.00078 2.04050 R14 5.80203 -0.00127 -0.00176 0.00952 0.00777 5.80980 R15 4.53534 -0.00718 0.00000 0.00000 0.00000 4.53534 R16 2.04128 0.00038 -0.00020 0.00169 0.00149 2.04277 R17 2.05306 -0.00002 0.00018 -0.00045 -0.00026 2.05280 R18 3.68949 -0.00350 0.00000 0.00000 0.00000 3.68948 R19 2.05084 0.00011 -0.00016 0.00023 0.00007 2.05091 R20 2.68832 0.00133 0.00039 -0.00059 -0.00020 2.68812 R21 2.76242 0.00052 0.00020 -0.00016 0.00004 2.76246 R22 4.45052 -0.00084 -0.00033 -0.00398 -0.00431 4.44621 A1 2.10770 0.00008 0.00003 0.00008 0.00012 2.10782 A2 2.12036 -0.00015 -0.00013 -0.00027 -0.00040 2.11997 A3 2.05511 0.00007 0.00009 0.00019 0.00028 2.05539 A4 2.12063 -0.00004 0.00011 -0.00008 0.00003 2.12066 A5 2.11876 -0.00012 -0.00020 -0.00026 -0.00047 2.11830 A6 2.04378 0.00016 0.00009 0.00034 0.00043 2.04422 A7 2.05256 -0.00028 -0.00026 -0.00012 -0.00038 2.05217 A8 2.10085 0.00025 -0.00009 0.00043 0.00034 2.10118 A9 2.12318 0.00002 0.00034 -0.00063 -0.00029 2.12288 A10 2.06753 0.00021 0.00002 -0.00002 0.00000 2.06753 A11 2.10455 -0.00043 0.00007 0.00035 0.00043 2.10498 A12 2.10313 0.00023 -0.00021 -0.00048 -0.00069 2.10245 A13 2.12167 -0.00005 0.00006 -0.00003 0.00003 2.12170 A14 2.04511 0.00018 0.00003 0.00062 0.00065 2.04575 A15 2.11632 -0.00012 -0.00008 -0.00060 -0.00069 2.11563 A16 2.09573 0.00009 -0.00001 0.00020 0.00019 2.09592 A17 2.06026 0.00007 0.00012 0.00016 0.00028 2.06054 A18 2.12718 -0.00016 -0.00011 -0.00037 -0.00047 2.12670 A19 2.12064 -0.00054 -0.00135 0.00127 -0.00008 2.12056 A20 1.50648 -0.00089 0.00111 -0.00596 -0.00484 1.50164 A21 2.14410 0.00066 0.00028 0.00056 0.00083 2.14493 A22 1.53436 0.00023 -0.00182 0.00876 0.00694 1.54130 A23 1.96829 -0.00016 0.00062 -0.00393 -0.00332 1.96497 A24 2.14819 -0.00015 -0.00038 0.00119 0.00081 2.14901 A25 1.74644 -0.00030 0.00085 -0.00202 -0.00117 1.74527 A26 2.12349 -0.00053 -0.00004 -0.00063 -0.00068 2.12282 A27 1.47280 -0.00028 -0.00089 0.00273 0.00184 1.47464 A28 1.98383 0.00053 0.00044 -0.00004 0.00040 1.98423 A29 0.86134 -0.00220 0.00064 -0.00331 -0.00268 0.85866 A30 2.15599 0.00052 0.00053 -0.00309 -0.00256 2.15343 A31 2.60444 0.00041 0.00054 -0.00299 -0.00246 2.60198 A32 2.30010 -0.00127 -0.00004 -0.00244 -0.00248 2.29762 A33 3.65058 -0.00023 0.00139 -0.00539 -0.00401 3.64657 A34 4.27072 -0.00038 -0.00270 -0.00155 -0.00425 4.26646 D1 0.01537 0.00004 0.00097 -0.00104 -0.00007 0.01530 D2 -3.13037 0.00011 0.00113 -0.00175 -0.00062 -3.13099 D3 -3.13090 -0.00003 0.00067 -0.00143 -0.00076 -3.13166 D4 0.00654 0.00005 0.00082 -0.00213 -0.00131 0.00524 D5 -0.00046 -0.00007 -0.00011 0.00008 -0.00003 -0.00050 D6 3.13479 -0.00005 -0.00029 -0.00042 -0.00071 3.13408 D7 -3.13755 -0.00001 0.00018 0.00045 0.00063 -3.13691 D8 -0.00229 0.00002 0.00001 -0.00005 -0.00005 -0.00234 D9 -0.00349 0.00009 -0.00076 0.00112 0.00036 -0.00313 D10 -3.02382 0.00020 -0.00062 0.00405 0.00343 -3.02039 D11 -3.14111 0.00002 -0.00091 0.00179 0.00088 -3.14023 D12 0.12175 0.00013 -0.00077 0.00472 0.00395 0.12570 D13 -0.02197 -0.00019 -0.00025 -0.00028 -0.00053 -0.02250 D14 -3.02891 -0.00026 0.00071 0.00095 0.00166 -3.02725 D15 2.99671 -0.00028 -0.00043 -0.00317 -0.00359 2.99312 D16 -0.01023 -0.00035 0.00053 -0.00194 -0.00141 -0.01164 D17 -0.00250 -0.00027 0.00129 -0.00847 -0.00718 -0.00968 D18 1.48591 -0.00049 -0.00001 -0.00199 -0.00200 1.48392 D19 -2.78480 -0.00011 0.00269 -0.00044 0.00226 -2.78255 D20 -3.01784 -0.00014 0.00148 -0.00546 -0.00398 -3.02181 D21 -1.52942 -0.00036 0.00018 0.00102 0.00120 -1.52821 D22 0.48305 0.00002 0.00289 0.00257 0.00546 0.48851 D23 0.03746 0.00016 0.00110 -0.00065 0.00045 0.03791 D24 -3.11856 0.00008 0.00134 -0.00138 -0.00004 -3.11860 D25 3.04451 0.00018 0.00016 -0.00181 -0.00164 3.04287 D26 -0.11151 0.00010 0.00040 -0.00254 -0.00214 -0.11364 D27 -0.50171 -0.00014 -0.00078 0.00222 0.00144 -0.50027 D28 1.06610 -0.00070 -0.00137 0.00441 0.00304 1.06914 D29 2.90644 0.00051 -0.00096 -0.00020 -0.00116 2.90528 D30 2.77728 -0.00021 0.00018 0.00344 0.00362 2.78090 D31 -1.93809 -0.00077 -0.00041 0.00563 0.00522 -1.93287 D32 -0.09774 0.00045 0.00000 0.00102 0.00101 -0.09673 D33 -0.02635 -0.00003 -0.00094 0.00077 -0.00017 -0.02652 D34 3.12183 -0.00006 -0.00075 0.00129 0.00054 3.12237 D35 3.13026 0.00005 -0.00119 0.00152 0.00033 3.13059 D36 -0.00475 0.00002 -0.00101 0.00204 0.00104 -0.00371 D37 1.86675 0.00077 -0.00058 0.00214 0.00156 1.86830 D38 -2.29136 0.00028 -0.00185 0.00305 0.00118 -2.29018 D39 -0.71278 0.00045 0.00008 0.00118 0.00125 -0.71153 D40 1.42798 0.00026 -0.00044 0.00280 0.00236 1.43033 D41 -1.91240 -0.00151 0.00098 -0.00668 -0.00570 -1.91809 D42 1.75258 0.00091 -0.00081 0.00358 0.00276 1.75534 D43 1.51926 0.00011 -0.00096 0.00167 0.00071 1.51997 Item Value Threshold Converged? Maximum Force 0.002316 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.024126 0.001800 NO RMS Displacement 0.004359 0.001200 NO Predicted change in Energy=-1.735035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135921 -1.081635 -0.009884 2 6 0 1.921776 -1.627297 -0.269536 3 6 0 0.769868 -0.798416 -0.605892 4 6 0 0.966167 0.638690 -0.649923 5 6 0 2.281188 1.168021 -0.331042 6 6 0 3.324382 0.350686 -0.040074 7 1 0 -0.641694 -2.419493 -0.583889 8 1 0 3.998460 -1.702224 0.232451 9 1 0 1.766441 -2.704843 -0.239891 10 6 0 -0.482741 -1.360905 -0.725526 11 6 0 -0.108250 1.490981 -0.828617 12 1 0 2.400227 2.251572 -0.348921 13 1 0 4.314539 0.741043 0.181952 14 1 0 -1.006366 1.208554 -1.370520 15 8 0 -0.695935 -1.013656 2.321764 16 8 0 -1.155780 1.053419 0.759794 17 16 0 -1.327847 -0.309526 1.259516 18 1 0 -1.288431 -0.889387 -1.270569 19 1 0 -0.023783 2.558277 -0.650811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356213 0.000000 3 C 2.456348 1.458448 0.000000 4 C 2.842007 2.488490 1.451119 0.000000 5 C 2.427893 2.819001 2.495296 1.452982 0.000000 6 C 1.444982 2.435647 2.857643 2.452761 1.356817 7 H 4.048422 2.701438 2.149624 3.455729 4.634374 8 H 1.089876 2.137808 3.455936 3.931064 3.391880 9 H 2.136160 1.089088 2.182104 3.462337 3.907985 10 C 3.699304 2.461827 1.378309 2.470513 3.767013 11 C 4.220583 3.762610 2.462120 1.383005 2.461970 12 H 3.430228 3.909072 3.467929 2.179109 1.090217 13 H 2.179013 3.396792 3.944024 3.451679 2.140091 14 H 4.924920 4.222349 2.787040 2.175981 3.448213 15 O 4.486014 3.734140 3.281170 3.784674 4.545367 16 O 4.854849 4.209170 3.000418 2.581078 3.607743 17 S 4.704546 3.825516 2.849416 3.131705 4.211669 18 H 4.604473 3.442674 2.164871 2.793463 4.225851 19 H 4.862456 4.631372 3.449534 2.159819 2.710712 6 7 8 9 10 6 C 0.000000 7 H 4.868201 0.000000 8 H 2.177864 4.765702 0.000000 9 H 3.435602 2.449260 2.492039 0.000000 10 C 4.230079 1.079784 4.595147 2.664738 0.000000 11 C 3.702031 3.954271 5.309189 4.633142 2.878216 12 H 2.136075 5.579188 4.304050 4.997962 4.637168 13 H 1.087238 5.927879 2.464145 4.306377 5.315600 14 H 4.611009 3.730214 6.007531 4.927622 2.700430 15 O 4.858256 3.228333 5.184275 3.935160 3.074412 16 O 4.604940 3.759106 5.868377 4.864492 2.913437 17 S 4.875248 2.884598 5.600359 4.190511 2.399999 18 H 4.932539 1.797504 5.556167 3.700057 1.080989 19 H 4.056682 5.016421 5.925408 5.574423 3.946671 11 12 13 14 15 11 C 0.000000 12 H 2.664782 0.000000 13 H 4.598339 2.495619 0.000000 14 H 1.086295 3.706269 5.562443 0.000000 15 O 4.067368 5.232637 5.723864 4.320595 0.000000 16 O 1.952391 3.912801 5.509617 2.141175 2.631350 17 S 3.014887 4.800504 5.839638 3.053688 1.422491 18 H 2.693381 4.931659 6.013435 2.119176 3.642986 19 H 1.085297 2.461917 4.776702 1.818022 4.695391 16 17 18 19 16 O 0.000000 17 S 1.461830 0.000000 18 H 2.813266 2.595982 0.000000 19 H 2.352833 3.684322 3.724221 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 -2.566804 -1.093717 -0.274068 2 6 0 -1.500209 -1.393359 0.508175 3 6 0 -0.519525 -0.380097 0.880505 4 6 0 -0.721920 0.966808 0.379875 5 6 0 -1.864895 1.221328 -0.480349 6 6 0 -2.757310 0.245160 -0.783075 7 1 0 0.826501 -1.760714 1.830762 8 1 0 -3.304202 -1.849363 -0.544390 9 1 0 -1.341825 -2.401317 0.889027 10 6 0 0.628632 -0.735636 1.555089 11 6 0 0.236177 1.943857 0.580192 12 1 0 -1.985138 2.235192 -0.862704 13 1 0 -3.623736 0.434780 -1.411912 14 1 0 0.912209 1.946971 1.430491 15 8 0 1.811911 -1.347871 -1.215656 16 8 0 1.740433 1.144006 -0.373372 17 16 0 2.066619 -0.279625 -0.311524 18 1 0 1.214908 -0.031052 2.128133 19 1 0 0.211751 2.884350 0.039131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6629377 0.8084261 0.6940869 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4352713854 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000359 0.000607 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522660249686E-02 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9998 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 -0.000014235 0.000221217 0.000002782 2 6 -0.000038620 0.000042895 -0.000055862 3 6 0.000110524 -0.000185780 0.000253643 4 6 0.000097063 0.000015595 -0.000230005 5 6 -0.000062188 -0.000010165 -0.000057532 6 6 -0.000035344 -0.000175393 0.000023010 7 1 0.000144598 -0.000267887 -0.000005467 8 1 -0.000002108 -0.000084024 -0.000022596 9 1 0.000047603 -0.000027522 0.000056790 10 6 -0.003661198 0.004626096 0.007199890 11 6 -0.002200066 -0.000751358 0.003504766 12 1 0.000047889 -0.000001128 0.000096713 13 1 -0.000004674 0.000070500 -0.000029708 14 1 0.000043460 -0.000148547 -0.000085013 15 8 0.000667609 -0.000054647 0.001148438 16 8 0.002205613 0.001580846 -0.003183187 17 16 0.002553615 -0.004545776 -0.008902535 18 1 0.000009975 -0.000037483 0.000223661 19 1 0.000090483 -0.000267440 0.000062211 ------------------------------------------------------------------- Cartesian Forces: Max 0.008902535 RMS 0.002011351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007282492 RMS 0.000941620 Search for a local minimum. Step number 11 out of a maximum of 109 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 7 8 9 10 11 DE= -2.09D-05 DEPred=-1.74D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 3.1421D+00 6.8743D-02 Trust test= 1.21D+00 RLast= 2.29D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01194 0.01294 0.01531 0.01715 0.01833 Eigenvalues --- 0.02088 0.02108 0.02117 0.02119 0.02120 Eigenvalues --- 0.02268 0.02484 0.03234 0.03327 0.04478 Eigenvalues --- 0.04737 0.07775 0.11010 0.11346 0.11767 Eigenvalues --- 0.13303 0.14262 0.15870 0.15999 0.16003 Eigenvalues --- 0.16021 0.19498 0.21997 0.22473 0.22776 Eigenvalues --- 0.24264 0.30036 0.31689 0.32483 0.33182 Eigenvalues --- 0.34887 0.34899 0.34995 0.35014 0.35471 Eigenvalues --- 0.40018 0.41163 0.44139 0.44773 0.45564 Eigenvalues --- 0.47220 0.57363 0.61719 0.845601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-8.53698503D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30232 -0.24171 -0.06061 Iteration 1 RMS(Cart)= 0.00378089 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56287 0.00000 0.00005 -0.00006 -0.00001 2.56286 R2 2.73062 -0.00011 -0.00001 -0.00052 -0.00053 2.73009 R3 2.05957 0.00004 0.00001 0.00012 0.00012 2.05969 R4 2.75607 -0.00002 0.00007 -0.00038 -0.00031 2.75575 R5 2.05808 0.00002 0.00000 0.00001 0.00001 2.05809 R6 2.74222 -0.00036 0.00020 0.00000 0.00021 2.74242 R7 2.60463 0.00017 0.00053 -0.00021 0.00031 2.60494 R8 2.74574 -0.00005 -0.00004 -0.00027 -0.00031 2.74542 R9 2.61350 -0.00049 -0.00060 0.00037 -0.00024 2.61326 R10 2.56401 -0.00005 0.00005 -0.00009 -0.00003 2.56398 R11 2.06021 0.00000 0.00001 -0.00004 -0.00003 2.06018 R12 2.05458 0.00001 0.00002 0.00004 0.00005 2.05463 R13 2.04050 0.00024 -0.00050 0.00028 -0.00022 2.04028 R14 5.80980 -0.00140 0.00320 0.00552 0.00873 5.81852 R15 4.53534 -0.00728 0.00000 0.00000 0.00000 4.53534 R16 2.04277 -0.00014 0.00055 -0.00023 0.00032 2.04309 R17 2.05280 0.00005 -0.00017 -0.00006 -0.00022 2.05258 R18 3.68948 -0.00364 0.00000 0.00000 0.00000 3.68948 R19 2.05091 0.00017 0.00010 -0.00059 -0.00049 2.05043 R20 2.68812 0.00166 -0.00025 0.00117 0.00091 2.68903 R21 2.76246 0.00063 -0.00009 0.00140 0.00131 2.76377 R22 4.44621 -0.00080 -0.00115 -0.00347 -0.00461 4.44160 A1 2.10782 0.00002 0.00002 0.00012 0.00014 2.10796 A2 2.11997 -0.00008 -0.00006 -0.00067 -0.00073 2.11923 A3 2.05539 0.00007 0.00004 0.00055 0.00059 2.05598 A4 2.12066 -0.00001 -0.00005 -0.00014 -0.00019 2.12047 A5 2.11830 -0.00006 -0.00004 -0.00042 -0.00046 2.11784 A6 2.04422 0.00007 0.00009 0.00057 0.00065 2.04487 A7 2.05217 -0.00006 0.00001 0.00006 0.00007 2.05224 A8 2.10118 -0.00003 0.00015 0.00045 0.00060 2.10178 A9 2.12288 0.00009 -0.00025 -0.00048 -0.00073 2.12215 A10 2.06753 0.00015 -0.00001 -0.00004 -0.00005 2.06749 A11 2.10498 -0.00055 0.00010 -0.00013 -0.00004 2.10494 A12 2.10245 0.00041 -0.00011 0.00010 -0.00001 2.10244 A13 2.12170 -0.00007 -0.00002 -0.00010 -0.00012 2.12158 A14 2.04575 0.00011 0.00018 0.00072 0.00090 2.04666 A15 2.11563 -0.00004 -0.00017 -0.00061 -0.00078 2.11485 A16 2.09592 -0.00003 0.00006 0.00005 0.00011 2.09603 A17 2.06054 0.00009 0.00003 0.00058 0.00061 2.06115 A18 2.12670 -0.00006 -0.00009 -0.00063 -0.00072 2.12598 A19 2.12056 -0.00060 0.00063 -0.00114 -0.00051 2.12005 A20 1.50164 -0.00037 -0.00200 -0.00268 -0.00468 1.49696 A21 2.14493 0.00037 0.00012 0.00160 0.00171 2.14664 A22 1.54130 -0.00010 0.00298 0.00335 0.00633 1.54763 A23 1.96497 0.00023 -0.00130 -0.00002 -0.00133 1.96364 A24 2.14901 -0.00023 0.00043 -0.00117 -0.00074 2.14826 A25 1.74527 -0.00031 -0.00077 0.00188 0.00110 1.74637 A26 2.12282 -0.00042 -0.00019 -0.00039 -0.00057 2.12224 A27 1.47464 -0.00031 0.00099 0.00175 0.00275 1.47739 A28 1.98423 0.00048 -0.00009 0.00110 0.00101 1.98524 A29 0.85866 -0.00216 -0.00112 -0.00179 -0.00291 0.85576 A30 2.15343 0.00051 -0.00103 -0.00210 -0.00313 2.15030 A31 2.60198 0.00039 -0.00100 -0.00247 -0.00349 2.59849 A32 2.29762 -0.00106 -0.00073 -0.00527 -0.00599 2.29163 A33 3.64657 0.00000 -0.00188 -0.00108 -0.00296 3.64360 A34 4.26646 -0.00022 0.00002 0.00388 0.00391 4.27037 D1 0.01530 0.00001 -0.00049 0.00028 -0.00021 0.01509 D2 -3.13099 0.00011 -0.00073 0.00109 0.00036 -3.13063 D3 -3.13166 -0.00003 -0.00055 -0.00005 -0.00060 -3.13226 D4 0.00524 0.00006 -0.00079 0.00076 -0.00004 0.00520 D5 -0.00050 -0.00007 0.00004 -0.00060 -0.00056 -0.00105 D6 3.13408 -0.00002 -0.00008 -0.00039 -0.00046 3.13362 D7 -3.13691 -0.00003 0.00010 -0.00028 -0.00017 -3.13709 D8 -0.00234 0.00002 -0.00002 -0.00006 -0.00008 -0.00242 D9 -0.00313 0.00013 0.00048 0.00098 0.00146 -0.00168 D10 -3.02039 0.00015 0.00134 0.00074 0.00208 -3.01831 D11 -3.14023 0.00004 0.00071 0.00021 0.00092 -3.13931 D12 0.12570 0.00006 0.00157 -0.00003 0.00154 0.12724 D13 -0.02250 -0.00020 -0.00004 -0.00190 -0.00194 -0.02444 D14 -3.02725 -0.00034 0.00016 -0.00132 -0.00116 -3.02841 D15 2.99312 -0.00024 -0.00088 -0.00159 -0.00247 2.99065 D16 -0.01164 -0.00037 -0.00068 -0.00100 -0.00168 -0.01332 D17 -0.00968 -0.00018 -0.00279 0.00024 -0.00255 -0.01224 D18 1.48392 -0.00045 -0.00060 0.00265 0.00206 1.48598 D19 -2.78255 -0.00024 -0.00062 -0.00122 -0.00184 -2.78439 D20 -3.02181 -0.00014 -0.00192 -0.00006 -0.00197 -3.02379 D21 -1.52821 -0.00042 0.00028 0.00236 0.00264 -1.52557 D22 0.48851 -0.00020 0.00026 -0.00152 -0.00126 0.48725 D23 0.03791 0.00015 -0.00039 0.00166 0.00127 0.03917 D24 -3.11860 0.00008 -0.00066 0.00216 0.00150 -3.11711 D25 3.04287 0.00020 -0.00058 0.00106 0.00048 3.04335 D26 -0.11364 0.00014 -0.00084 0.00155 0.00071 -0.11293 D27 -0.50027 -0.00013 0.00081 -0.00290 -0.00209 -0.50236 D28 1.06914 -0.00075 0.00158 0.00024 0.00182 1.07096 D29 2.90528 0.00059 0.00011 -0.00089 -0.00078 2.90451 D30 2.78090 -0.00025 0.00101 -0.00229 -0.00128 2.77962 D31 -1.93287 -0.00087 0.00177 0.00084 0.00262 -1.93025 D32 -0.09673 0.00047 0.00031 -0.00028 0.00003 -0.09670 D33 -0.02652 0.00000 0.00040 -0.00040 0.00000 -0.02652 D34 3.12237 -0.00006 0.00053 -0.00063 -0.00010 3.12226 D35 3.13059 0.00006 0.00067 -0.00093 -0.00025 3.13034 D36 -0.00371 0.00001 0.00080 -0.00116 -0.00036 -0.00407 D37 1.86830 0.00104 0.00075 0.00674 0.00749 1.87579 D38 -2.29018 0.00048 0.00125 0.00546 0.00670 -2.28349 D39 -0.71153 0.00059 0.00034 0.00354 0.00389 -0.70764 D40 1.43033 0.00031 0.00093 0.00261 0.00354 1.43388 D41 -1.91809 -0.00116 -0.00219 -0.00020 -0.00237 -1.92046 D42 1.75534 0.00099 0.00123 -0.00216 -0.00095 1.75439 D43 1.51997 0.00019 0.00068 -0.00488 -0.00419 1.51578 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.020675 0.001800 NO RMS Displacement 0.003788 0.001200 NO Predicted change in Energy=-9.444610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135184 -1.082077 -0.010150 2 6 0 1.921648 -1.628183 -0.271680 3 6 0 0.769630 -0.799426 -0.607243 4 6 0 0.965485 0.637882 -0.650230 5 6 0 2.279602 1.167426 -0.328740 6 6 0 3.322787 0.350128 -0.037725 7 1 0 -0.641911 -2.420222 -0.587553 8 1 0 3.997500 -1.703118 0.232121 9 1 0 1.767480 -2.705943 -0.243528 10 6 0 -0.483439 -1.361344 -0.726647 11 6 0 -0.108982 1.489782 -0.829519 12 1 0 2.398894 2.250971 -0.344213 13 1 0 4.312231 0.741337 0.186110 14 1 0 -1.005242 1.207261 -1.374202 15 8 0 -0.684994 -1.003077 2.324819 16 8 0 -1.157796 1.054804 0.758755 17 16 0 -1.324380 -0.309112 1.259712 18 1 0 -1.290824 -0.889810 -1.269500 19 1 0 -0.024729 2.556581 -0.650203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356208 0.000000 3 C 2.456066 1.458282 0.000000 4 C 2.841752 2.488493 1.451228 0.000000 5 C 2.427712 2.819010 2.495212 1.452816 0.000000 6 C 1.444703 2.435496 2.857348 2.452517 1.356798 7 H 4.048515 2.701654 2.149375 3.455379 4.633944 8 H 1.089942 2.137426 3.455479 3.930895 3.392014 9 H 2.135889 1.089094 2.182384 3.462624 3.908007 10 C 3.699432 2.462243 1.378474 2.470248 3.766617 11 C 4.220242 3.762492 2.462080 1.382880 2.461712 12 H 3.429713 3.909075 3.468229 2.179533 1.090202 13 H 2.179173 3.396923 3.943778 3.451214 2.139674 14 H 4.923905 4.221609 2.786609 2.175337 3.447430 15 O 4.477955 3.731910 3.279390 3.777268 4.532250 16 O 4.856661 4.212267 3.003180 2.582129 3.607081 17 S 4.700823 3.823848 2.847948 3.128604 4.206190 18 H 4.605701 3.443953 2.166154 2.794328 4.226723 19 H 4.861538 4.630758 3.449005 2.159151 2.709803 6 7 8 9 10 6 C 0.000000 7 H 4.867852 0.000000 8 H 2.178043 4.765525 0.000000 9 H 3.435245 2.450541 2.490962 0.000000 10 C 4.229789 1.079667 4.595091 2.666081 0.000000 11 C 3.701728 3.953567 5.308943 4.633422 2.877450 12 H 2.135584 5.579046 4.303780 4.997982 4.637125 13 H 1.087265 5.927692 2.465062 4.306285 5.315341 14 H 4.610063 3.729538 6.006497 4.927431 2.699877 15 O 4.845110 3.239147 5.176407 3.938374 3.079030 16 O 4.605060 3.762245 5.870311 4.868781 2.915296 17 S 4.869714 2.887029 5.596571 4.190958 2.399999 18 H 4.933571 1.796747 5.557221 3.701916 1.081159 19 H 4.055790 5.015317 5.924682 5.574187 3.945427 11 12 13 14 15 11 C 0.000000 12 H 2.665403 0.000000 13 H 4.597695 2.494213 0.000000 14 H 1.086177 3.706528 5.561221 0.000000 15 O 4.061525 5.217560 5.708706 4.320985 0.000000 16 O 1.952391 3.911189 5.508846 2.143833 2.628873 17 S 3.012988 4.794724 5.833306 3.055935 1.422974 18 H 2.693101 4.933020 6.014455 2.119015 3.646779 19 H 1.085041 2.461905 4.775328 1.818308 4.685923 16 17 18 19 16 O 0.000000 17 S 1.462524 0.000000 18 H 2.813012 2.595236 0.000000 19 H 2.350391 3.680906 3.723458 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 -2.567640 -1.088881 -0.273592 2 6 0 -1.503114 -1.390728 0.510610 3 6 0 -0.519972 -0.379960 0.882586 4 6 0 -0.718523 0.967284 0.381015 5 6 0 -1.858990 1.223759 -0.481674 6 6 0 -2.753421 0.249558 -0.784703 7 1 0 0.821994 -1.762504 1.835219 8 1 0 -3.306414 -1.843301 -0.543845 9 1 0 -1.348626 -2.398878 0.892570 10 6 0 0.627718 -0.737480 1.557255 11 6 0 0.241500 1.942068 0.582280 12 1 0 -1.976373 2.237084 -0.866297 13 1 0 -3.617987 0.441367 -1.415481 14 1 0 0.914634 1.944311 1.434727 15 8 0 1.800805 -1.344515 -1.224076 16 8 0 1.745461 1.141543 -0.371182 17 16 0 2.063728 -0.284690 -0.311663 18 1 0 1.217670 -0.034667 2.129019 19 1 0 0.219974 2.881682 0.040085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615517 0.8091856 0.6955333 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4749080966 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000439 -0.000182 0.001072 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524112634093E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9998 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 0.000067738 0.000063133 0.000049315 2 6 -0.000108716 -0.000015016 -0.000073116 3 6 -0.000126715 -0.000043353 0.000153976 4 6 0.000210161 -0.000193551 -0.000107156 5 6 -0.000022133 0.000027287 -0.000045968 6 6 0.000099421 -0.000076018 0.000022128 7 1 0.000123958 -0.000331274 0.000083444 8 1 0.000028649 -0.000027576 -0.000028327 9 1 -0.000006097 -0.000012399 0.000032112 10 6 -0.003551020 0.004642622 0.007283091 11 6 -0.002305443 -0.000669366 0.003512008 12 1 -0.000034171 0.000025597 0.000061330 13 1 0.000022589 0.000012499 -0.000013714 14 1 -0.000079806 -0.000129953 -0.000003109 15 8 0.000561138 -0.000115786 0.000892508 16 8 0.002292111 0.001299842 -0.003481584 17 16 0.002592382 -0.004371719 -0.008583279 18 1 0.000185519 0.000002791 0.000228194 19 1 0.000050435 -0.000087760 0.000018148 ------------------------------------------------------------------- Cartesian Forces: Max 0.008583279 RMS 0.001988759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007286362 RMS 0.000942742 Search for a local minimum. Step number 12 out of a maximum of 109 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 7 8 9 10 11 12 DE= -1.45D-05 DEPred=-9.44D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 3.1421D+00 6.7047D-02 Trust test= 1.54D+00 RLast= 2.23D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00947 0.01227 0.01530 0.01669 0.01832 Eigenvalues --- 0.02072 0.02098 0.02113 0.02119 0.02121 Eigenvalues --- 0.02187 0.02473 0.02997 0.03265 0.04577 Eigenvalues --- 0.04785 0.07432 0.09944 0.11280 0.11625 Eigenvalues --- 0.13357 0.13617 0.15979 0.15999 0.16003 Eigenvalues --- 0.16153 0.19501 0.21996 0.22453 0.22635 Eigenvalues --- 0.24233 0.29998 0.31658 0.32597 0.33340 Eigenvalues --- 0.34731 0.34893 0.34920 0.34996 0.35042 Eigenvalues --- 0.40326 0.41297 0.44165 0.44773 0.45650 Eigenvalues --- 0.47897 0.60537 0.62997 0.841831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.98174748D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.47521 -1.76645 0.21534 0.07589 Iteration 1 RMS(Cart)= 0.00570375 RMS(Int)= 0.00004161 Iteration 2 RMS(Cart)= 0.00003807 RMS(Int)= 0.00001395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001395 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56286 0.00014 -0.00008 0.00066 0.00058 2.56345 R2 2.73009 0.00002 -0.00078 0.00046 -0.00033 2.72977 R3 2.05969 0.00003 0.00018 0.00010 0.00028 2.05997 R4 2.75575 -0.00001 -0.00050 0.00032 -0.00017 2.75558 R5 2.05809 0.00001 0.00002 0.00005 0.00007 2.05816 R6 2.74242 -0.00043 0.00015 -0.00015 0.00000 2.74242 R7 2.60494 -0.00003 0.00013 0.00015 0.00029 2.60523 R8 2.74542 0.00003 -0.00042 0.00025 -0.00017 2.74525 R9 2.61326 -0.00021 0.00025 -0.00007 0.00018 2.61344 R10 2.56398 0.00012 -0.00013 0.00076 0.00063 2.56461 R11 2.06018 0.00002 -0.00005 0.00013 0.00008 2.06027 R12 2.05463 0.00002 0.00006 0.00012 0.00018 2.05481 R13 2.04028 0.00032 0.00024 0.00075 0.00099 2.04127 R14 5.81852 -0.00149 0.00955 0.00611 0.01569 5.83421 R15 4.53534 -0.00729 0.00000 0.00000 0.00000 4.53534 R16 2.04309 -0.00025 -0.00008 -0.00060 -0.00068 2.04241 R17 2.05258 0.00010 -0.00014 0.00033 0.00019 2.05277 R18 3.68948 -0.00378 0.00000 0.00000 0.00000 3.68948 R19 2.05043 0.00027 -0.00083 0.00016 -0.00066 2.04977 R20 2.68903 0.00152 0.00164 0.00055 0.00219 2.69122 R21 2.76377 0.00054 0.00204 0.00002 0.00206 2.76583 R22 4.44160 -0.00074 -0.00575 0.00069 -0.00505 4.43655 A1 2.10796 -0.00002 0.00020 -0.00012 0.00008 2.10804 A2 2.11923 0.00000 -0.00104 0.00043 -0.00061 2.11862 A3 2.05598 0.00002 0.00084 -0.00030 0.00054 2.05651 A4 2.12047 0.00000 -0.00022 0.00013 -0.00009 2.12038 A5 2.11784 0.00000 -0.00067 0.00027 -0.00040 2.11744 A6 2.04487 0.00000 0.00089 -0.00040 0.00049 2.04536 A7 2.05224 -0.00001 0.00006 -0.00004 0.00001 2.05225 A8 2.10178 -0.00008 0.00073 -0.00003 0.00070 2.10248 A9 2.12215 0.00009 -0.00079 0.00008 -0.00070 2.12145 A10 2.06749 0.00016 -0.00006 0.00015 0.00010 2.06758 A11 2.10494 -0.00062 -0.00014 -0.00042 -0.00056 2.10438 A12 2.10244 0.00047 0.00006 0.00038 0.00044 2.10288 A13 2.12158 -0.00007 -0.00015 0.00006 -0.00009 2.12149 A14 2.04666 0.00001 0.00116 -0.00069 0.00047 2.04713 A15 2.11485 0.00005 -0.00100 0.00062 -0.00038 2.11447 A16 2.09603 -0.00007 0.00011 -0.00022 -0.00012 2.09591 A17 2.06115 0.00004 0.00089 -0.00028 0.00061 2.06176 A18 2.12598 0.00003 -0.00099 0.00050 -0.00049 2.12549 A19 2.12005 -0.00051 -0.00154 -0.00036 -0.00190 2.11815 A20 1.49696 -0.00023 -0.00482 -0.00153 -0.00635 1.49061 A21 2.14664 0.00020 0.00245 -0.00065 0.00180 2.14844 A22 1.54763 -0.00019 0.00621 0.00242 0.00865 1.55627 A23 1.96364 0.00031 -0.00063 0.00074 0.00011 1.96375 A24 2.14826 -0.00019 -0.00156 -0.00004 -0.00161 2.14666 A25 1.74637 -0.00036 0.00248 0.00019 0.00264 1.74901 A26 2.12224 -0.00037 -0.00067 0.00028 -0.00039 2.12185 A27 1.47739 -0.00040 0.00298 -0.00249 0.00051 1.47790 A28 1.98524 0.00040 0.00164 0.00022 0.00187 1.98711 A29 0.85576 -0.00214 -0.00312 -0.00205 -0.00518 0.85058 A30 2.15030 0.00067 -0.00356 0.00072 -0.00285 2.14745 A31 2.59849 0.00058 -0.00411 0.00007 -0.00410 2.59439 A32 2.29163 -0.00084 -0.00814 -0.00193 -0.01001 2.28162 A33 3.64360 -0.00003 -0.00236 -0.00218 -0.00455 3.63905 A34 4.27037 -0.00025 0.00536 0.00116 0.00655 4.27691 D1 0.01509 0.00001 0.00030 0.00040 0.00071 0.01580 D2 -3.13063 0.00009 0.00139 -0.00064 0.00074 -3.12989 D3 -3.13226 -0.00002 -0.00026 0.00122 0.00096 -3.13130 D4 0.00520 0.00006 0.00083 0.00018 0.00100 0.00620 D5 -0.00105 -0.00007 -0.00088 0.00019 -0.00069 -0.00174 D6 3.13362 -0.00002 -0.00065 -0.00018 -0.00083 3.13279 D7 -3.13709 -0.00004 -0.00033 -0.00060 -0.00093 -3.13802 D8 -0.00242 0.00001 -0.00010 -0.00097 -0.00107 -0.00349 D9 -0.00168 0.00012 0.00158 -0.00020 0.00138 -0.00030 D10 -3.01831 0.00013 0.00169 -0.00034 0.00134 -3.01697 D11 -3.13931 0.00004 0.00055 0.00080 0.00135 -3.13796 D12 0.12724 0.00005 0.00065 0.00066 0.00131 0.12855 D13 -0.02444 -0.00019 -0.00286 -0.00055 -0.00341 -0.02785 D14 -3.02841 -0.00035 -0.00176 -0.00154 -0.00328 -3.03168 D15 2.99065 -0.00021 -0.00285 -0.00042 -0.00326 2.98739 D16 -0.01332 -0.00037 -0.00175 -0.00140 -0.00313 -0.01645 D17 -0.01224 -0.00014 -0.00090 -0.00041 -0.00130 -0.01354 D18 1.48598 -0.00045 0.00362 0.00154 0.00519 1.49117 D19 -2.78439 -0.00021 -0.00175 0.00038 -0.00135 -2.78574 D20 -3.02379 -0.00013 -0.00085 -0.00055 -0.00139 -3.02518 D21 -1.52557 -0.00044 0.00366 0.00140 0.00510 -1.52047 D22 0.48725 -0.00019 -0.00170 0.00024 -0.00145 0.48580 D23 0.03917 0.00014 0.00240 0.00116 0.00356 0.04273 D24 -3.11711 0.00007 0.00303 0.00056 0.00359 -3.11351 D25 3.04335 0.00021 0.00128 0.00208 0.00335 3.04670 D26 -0.11293 0.00014 0.00191 0.00148 0.00338 -0.10955 D27 -0.50236 -0.00005 -0.00397 0.00270 -0.00126 -0.50363 D28 1.07096 -0.00080 0.00097 -0.00018 0.00079 1.07175 D29 2.90451 0.00062 -0.00139 0.00049 -0.00093 2.90358 D30 2.77962 -0.00019 -0.00284 0.00172 -0.00110 2.77851 D31 -1.93025 -0.00093 0.00210 -0.00116 0.00095 -1.92930 D32 -0.09670 0.00048 -0.00026 -0.00049 -0.00076 -0.09746 D33 -0.02652 -0.00001 -0.00052 -0.00098 -0.00150 -0.02801 D34 3.12226 -0.00005 -0.00076 -0.00059 -0.00136 3.12091 D35 3.13034 0.00006 -0.00119 -0.00034 -0.00154 3.12880 D36 -0.00407 0.00002 -0.00144 0.00004 -0.00140 -0.00547 D37 1.87579 0.00094 0.01025 0.00362 0.01387 1.88967 D38 -2.28349 0.00047 0.00841 0.00312 0.01152 -2.27196 D39 -0.70764 0.00059 0.00541 0.00338 0.00880 -0.69884 D40 1.43388 0.00034 0.00427 0.00297 0.00725 1.44113 D41 -1.92046 -0.00107 -0.00124 0.00016 -0.00101 -1.92147 D42 1.75439 0.00098 -0.00270 -0.00194 -0.00467 1.74972 D43 1.51578 0.00017 -0.00697 -0.00451 -0.01145 1.50433 Item Value Threshold Converged? Maximum Force 0.000797 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.034941 0.001800 NO RMS Displacement 0.005719 0.001200 NO Predicted change in Energy=-9.551517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135339 -1.083200 -0.011904 2 6 0 1.921816 -1.629452 -0.274786 3 6 0 0.769476 -0.800451 -0.608234 4 6 0 0.965072 0.636947 -0.649390 5 6 0 2.278096 1.166625 -0.324096 6 6 0 3.322037 0.349027 -0.035088 7 1 0 -0.640929 -2.421538 -0.590809 8 1 0 3.997953 -1.705037 0.227905 9 1 0 1.768642 -2.707452 -0.249138 10 6 0 -0.484111 -1.361588 -0.727655 11 6 0 -0.109724 1.488195 -0.830527 12 1 0 2.396656 2.250352 -0.334794 13 1 0 4.310986 0.740828 0.190346 14 1 0 -1.003372 1.204214 -1.378928 15 8 0 -0.672264 -0.984587 2.330789 16 8 0 -1.164848 1.055496 0.754186 17 16 0 -1.323203 -0.309031 1.259314 18 1 0 -1.292864 -0.889880 -1.267592 19 1 0 -0.026615 2.554389 -0.649217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356517 0.000000 3 C 2.456189 1.458190 0.000000 4 C 2.841717 2.488424 1.451228 0.000000 5 C 2.427765 2.819116 2.495206 1.452724 0.000000 6 C 1.444531 2.435664 2.857510 2.452661 1.357131 7 H 4.048022 2.700913 2.148830 3.454997 4.633223 8 H 1.090088 2.137466 3.455498 3.931018 3.392500 9 H 2.135962 1.089129 2.182644 3.462792 3.908149 10 C 3.700029 2.462788 1.378628 2.469898 3.766232 11 C 4.220503 3.762409 2.461768 1.382975 2.462024 12 H 3.429648 3.909215 3.468412 2.179789 1.090246 13 H 2.179479 3.397457 3.944054 3.451244 2.139765 14 H 4.922393 4.219659 2.784895 2.174578 3.447045 15 O 4.471664 3.732844 3.278777 3.767189 4.514505 16 O 4.863386 4.218438 3.007047 2.584912 3.609557 17 S 4.700419 3.824542 2.847549 3.126376 4.201678 18 H 4.606855 3.444822 2.167025 2.794933 4.227429 19 H 4.861705 4.630454 3.448244 2.158710 2.709850 6 7 8 9 10 6 C 0.000000 7 H 4.867233 0.000000 8 H 2.178350 4.764756 0.000000 9 H 3.435246 2.450412 2.490429 0.000000 10 C 4.229966 1.080192 4.595645 2.667438 0.000000 11 C 3.702351 3.952930 5.309427 4.633543 2.876110 12 H 2.135694 5.578443 4.304171 4.998156 4.636730 13 H 1.087358 5.927244 2.466101 4.306657 5.315621 14 H 4.609383 3.728080 6.004907 4.925609 2.697616 15 O 4.830149 3.256002 5.172243 3.947444 3.087331 16 O 4.610226 3.764740 5.878097 4.875633 2.915741 17 S 4.866906 2.889834 5.597084 4.193728 2.399999 18 H 4.934700 1.796951 5.558214 3.703193 1.080798 19 H 4.056383 5.014045 5.925302 5.574045 3.943390 11 12 13 14 15 11 C 0.000000 12 H 2.666191 0.000000 13 H 4.598196 2.493811 0.000000 14 H 1.086277 3.707400 5.560553 0.000000 15 O 4.052779 5.195040 5.691338 4.320010 0.000000 16 O 1.952391 3.911249 5.513772 2.144381 2.624929 17 S 3.011641 4.788421 5.830007 3.058190 1.424134 18 H 2.691855 4.933936 6.015640 2.116939 3.652733 19 H 1.084689 2.462426 4.775840 1.819204 4.671365 16 17 18 19 16 O 0.000000 17 S 1.463613 0.000000 18 H 2.808640 2.592982 0.000000 19 H 2.347721 3.677336 3.721392 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 -2.571652 -1.081431 -0.271933 2 6 0 -1.508794 -1.386813 0.513696 3 6 0 -0.521268 -0.379924 0.884213 4 6 0 -0.714223 0.967624 0.381276 5 6 0 -1.851350 1.227233 -0.484722 6 6 0 -2.750432 0.256460 -0.786477 7 1 0 0.813904 -1.766950 1.838649 8 1 0 -3.314042 -1.833244 -0.540125 9 1 0 -1.359619 -2.395098 0.897507 10 6 0 0.625520 -0.740739 1.558978 11 6 0 0.248831 1.939057 0.584909 12 1 0 -1.962923 2.239762 -0.873274 13 1 0 -3.613207 0.451475 -1.418882 14 1 0 0.918106 1.938345 1.440517 15 8 0 1.786739 -1.337232 -1.238766 16 8 0 1.755072 1.137463 -0.364045 17 16 0 2.061944 -0.292625 -0.310748 18 1 0 1.220001 -0.040696 2.128765 19 1 0 0.232389 2.877759 0.041662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6608426 0.8090305 0.6967464 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4835466572 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000871 -0.000154 0.001608 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525380294482E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9998 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 -0.000123546 -0.000101909 -0.000036998 2 6 0.000063241 0.000077644 -0.000047779 3 6 -0.000148588 0.000082678 0.000092976 4 6 0.000239692 -0.000242304 0.000075453 5 6 0.000186001 -0.000146799 -0.000007522 6 6 -0.000110462 0.000132650 -0.000033969 7 1 0.000048932 -0.000094288 0.000069846 8 1 -0.000012897 0.000051777 -0.000010588 9 1 -0.000027068 0.000035216 0.000015437 10 6 -0.003297781 0.004207701 0.007690157 11 6 -0.002375816 -0.000782246 0.003553892 12 1 -0.000061016 -0.000004257 0.000015829 13 1 -0.000024661 -0.000044915 0.000001537 14 1 -0.000123655 -0.000012217 0.000036408 15 8 0.000213118 -0.000061843 0.000216343 16 8 0.002414755 0.000956738 -0.003745165 17 16 0.002968763 -0.004232623 -0.007919280 18 1 0.000167758 0.000069155 0.000078065 19 1 0.000003229 0.000109842 -0.000044643 ------------------------------------------------------------------- Cartesian Forces: Max 0.007919280 RMS 0.001952512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007235811 RMS 0.000937997 Search for a local minimum. Step number 13 out of a maximum of 109 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 7 8 9 10 11 12 13 DE= -1.27D-05 DEPred=-9.55D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 3.1421D+00 1.1330D-01 Trust test= 1.33D+00 RLast= 3.78D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00764 0.01222 0.01523 0.01656 0.01820 Eigenvalues --- 0.02056 0.02094 0.02114 0.02118 0.02122 Eigenvalues --- 0.02168 0.02614 0.03036 0.03268 0.04544 Eigenvalues --- 0.05094 0.06905 0.09974 0.11375 0.11628 Eigenvalues --- 0.13122 0.13781 0.15996 0.15999 0.16004 Eigenvalues --- 0.16318 0.19442 0.21994 0.22385 0.22505 Eigenvalues --- 0.24240 0.29988 0.31599 0.32290 0.33110 Eigenvalues --- 0.33930 0.34895 0.34919 0.35000 0.35055 Eigenvalues --- 0.40344 0.41291 0.44229 0.44783 0.45662 Eigenvalues --- 0.48608 0.61003 0.66104 0.809751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.65992451D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30270 -0.42655 -0.01263 0.10824 0.02825 Iteration 1 RMS(Cart)= 0.00169684 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56345 -0.00013 0.00016 -0.00053 -0.00037 2.56307 R2 2.72977 0.00002 -0.00003 -0.00004 -0.00007 2.72970 R3 2.05997 -0.00004 0.00007 -0.00015 -0.00009 2.05988 R4 2.75558 -0.00012 -0.00004 -0.00015 -0.00019 2.75539 R5 2.05816 -0.00003 0.00002 -0.00009 -0.00007 2.05808 R6 2.74242 -0.00047 -0.00011 -0.00010 -0.00021 2.74221 R7 2.60523 -0.00013 -0.00018 0.00003 -0.00015 2.60508 R8 2.74525 -0.00006 0.00000 -0.00015 -0.00014 2.74511 R9 2.61344 -0.00014 0.00036 -0.00010 0.00025 2.61369 R10 2.56461 -0.00017 0.00017 -0.00061 -0.00044 2.56417 R11 2.06027 -0.00001 0.00002 -0.00005 -0.00003 2.06024 R12 2.05481 -0.00004 0.00004 -0.00014 -0.00010 2.05471 R13 2.04127 0.00009 0.00056 -0.00011 0.00045 2.04171 R14 5.83421 -0.00172 0.00221 0.00216 0.00437 5.83858 R15 4.53534 -0.00724 0.00000 0.00000 0.00000 4.53534 R16 2.04241 -0.00013 -0.00049 0.00005 -0.00045 2.04196 R17 2.05277 0.00009 0.00016 0.00017 0.00033 2.05310 R18 3.68948 -0.00394 0.00000 0.00000 0.00000 3.68948 R19 2.04977 0.00037 -0.00019 0.00018 -0.00001 2.04975 R20 2.69122 0.00098 0.00067 0.00006 0.00073 2.69195 R21 2.76583 0.00040 0.00050 0.00014 0.00064 2.76647 R22 4.43655 -0.00067 -0.00044 0.00175 0.00131 4.43786 A1 2.10804 0.00000 0.00000 0.00005 0.00004 2.10808 A2 2.11862 0.00004 -0.00007 0.00017 0.00010 2.11872 A3 2.05651 -0.00004 0.00007 -0.00022 -0.00014 2.05637 A4 2.12038 -0.00003 0.00002 -0.00002 0.00000 2.12038 A5 2.11744 0.00004 -0.00004 0.00011 0.00007 2.11750 A6 2.04536 -0.00001 0.00003 -0.00009 -0.00006 2.04530 A7 2.05225 0.00001 -0.00001 -0.00004 -0.00006 2.05220 A8 2.10248 -0.00006 0.00007 -0.00021 -0.00014 2.10234 A9 2.12145 0.00005 -0.00001 0.00031 0.00030 2.12175 A10 2.06758 0.00014 0.00004 -0.00003 0.00001 2.06760 A11 2.10438 -0.00060 -0.00021 0.00014 -0.00007 2.10431 A12 2.10288 0.00048 0.00018 -0.00005 0.00014 2.10302 A13 2.12149 -0.00009 0.00000 0.00000 -0.00001 2.12149 A14 2.04713 -0.00001 -0.00005 -0.00021 -0.00026 2.04686 A15 2.11447 0.00010 0.00006 0.00022 0.00028 2.11475 A16 2.09591 -0.00003 -0.00008 0.00005 -0.00003 2.09589 A17 2.06176 -0.00002 0.00010 -0.00020 -0.00010 2.06166 A18 2.12549 0.00005 -0.00002 0.00015 0.00013 2.12562 A19 2.11815 -0.00032 -0.00080 0.00021 -0.00060 2.11755 A20 1.49061 -0.00016 -0.00043 -0.00089 -0.00132 1.48929 A21 2.14844 0.00006 0.00028 -0.00062 -0.00034 2.14810 A22 1.55627 -0.00025 0.00048 0.00130 0.00178 1.55805 A23 1.96375 0.00025 0.00079 0.00035 0.00114 1.96490 A24 2.14666 -0.00011 -0.00059 0.00034 -0.00025 2.14641 A25 1.74901 -0.00052 0.00102 -0.00026 0.00076 1.74977 A26 2.12185 -0.00031 0.00004 0.00011 0.00014 2.12199 A27 1.47790 -0.00036 -0.00064 -0.00095 -0.00158 1.47632 A28 1.98711 0.00028 0.00049 -0.00040 0.00009 1.98719 A29 0.85058 -0.00209 -0.00070 -0.00074 -0.00143 0.84915 A30 2.14745 0.00087 0.00000 0.00072 0.00072 2.14817 A31 2.59439 0.00079 -0.00035 0.00014 -0.00021 2.59418 A32 2.28162 -0.00052 -0.00196 -0.00064 -0.00259 2.27902 A33 3.63905 -0.00010 -0.00015 -0.00152 -0.00166 3.63739 A34 4.27691 -0.00031 0.00147 0.00079 0.00226 4.27918 D1 0.01580 0.00000 0.00047 0.00002 0.00048 0.01628 D2 -3.12989 0.00008 0.00052 0.00029 0.00080 -3.12908 D3 -3.13130 -0.00004 0.00062 -0.00053 0.00009 -3.13120 D4 0.00620 0.00004 0.00067 -0.00026 0.00041 0.00662 D5 -0.00174 -0.00006 -0.00016 -0.00040 -0.00056 -0.00229 D6 3.13279 -0.00002 -0.00016 -0.00060 -0.00076 3.13204 D7 -3.13802 -0.00003 -0.00031 0.00012 -0.00018 -3.13820 D8 -0.00349 0.00002 -0.00031 -0.00008 -0.00038 -0.00387 D9 -0.00030 0.00012 0.00002 0.00032 0.00033 0.00003 D10 -3.01697 0.00012 -0.00046 -0.00016 -0.00062 -3.01759 D11 -3.13796 0.00004 -0.00003 0.00006 0.00002 -3.13793 D12 0.12855 0.00004 -0.00051 -0.00042 -0.00093 0.12762 D13 -0.02785 -0.00017 -0.00077 -0.00028 -0.00105 -0.02890 D14 -3.03168 -0.00034 -0.00091 -0.00083 -0.00175 -3.03343 D15 2.98739 -0.00018 -0.00029 0.00016 -0.00012 2.98727 D16 -0.01645 -0.00035 -0.00043 -0.00039 -0.00082 -0.01727 D17 -0.01354 -0.00012 0.00119 -0.00011 0.00108 -0.01245 D18 1.49117 -0.00048 0.00159 0.00084 0.00243 1.49360 D19 -2.78574 -0.00016 0.00012 0.00005 0.00017 -2.78558 D20 -3.02518 -0.00012 0.00070 -0.00058 0.00012 -3.02506 D21 -1.52047 -0.00047 0.00109 0.00038 0.00147 -1.51900 D22 0.48580 -0.00016 -0.00038 -0.00042 -0.00079 0.48500 D23 0.04273 0.00010 0.00111 -0.00009 0.00102 0.04375 D24 -3.11351 0.00004 0.00121 0.00034 0.00155 -3.11196 D25 3.04670 0.00019 0.00121 0.00048 0.00169 3.04839 D26 -0.10955 0.00013 0.00132 0.00091 0.00223 -0.10732 D27 -0.50363 0.00000 -0.00050 0.00073 0.00024 -0.50339 D28 1.07175 -0.00079 -0.00071 -0.00052 -0.00123 1.07052 D29 2.90358 0.00064 -0.00024 0.00054 0.00030 2.90388 D30 2.77851 -0.00015 -0.00063 0.00017 -0.00046 2.77805 D31 -1.92930 -0.00094 -0.00084 -0.00108 -0.00192 -1.93122 D32 -0.09746 0.00049 -0.00037 -0.00003 -0.00040 -0.09787 D33 -0.02801 0.00002 -0.00064 0.00043 -0.00021 -0.02822 D34 3.12091 -0.00003 -0.00064 0.00064 0.00000 3.12090 D35 3.12880 0.00008 -0.00075 -0.00002 -0.00076 3.12804 D36 -0.00547 0.00003 -0.00075 0.00019 -0.00055 -0.00602 D37 1.88967 0.00072 0.00293 0.00132 0.00425 1.89392 D38 -2.27196 0.00044 0.00208 0.00146 0.00355 -2.26841 D39 -0.69884 0.00059 0.00203 0.00208 0.00411 -0.69474 D40 1.44113 0.00042 0.00134 0.00228 0.00362 1.44475 D41 -1.92147 -0.00104 0.00099 0.00033 0.00131 -1.92016 D42 1.74972 0.00102 -0.00185 -0.00146 -0.00331 1.74641 D43 1.50433 0.00014 -0.00326 -0.00294 -0.00620 1.49813 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.009563 0.001800 NO RMS Displacement 0.001697 0.001200 NO Predicted change in Energy=-1.358141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135505 -1.083561 -0.013200 2 6 0 1.922001 -1.629591 -0.275621 3 6 0 0.769515 -0.800453 -0.607780 4 6 0 0.965225 0.636828 -0.648531 5 6 0 2.278146 1.166305 -0.322833 6 6 0 3.322076 0.348668 -0.034986 7 1 0 -0.639895 -2.422106 -0.590591 8 1 0 3.998328 -1.705423 0.225575 9 1 0 1.768733 -2.707544 -0.250295 10 6 0 -0.483872 -1.361797 -0.727431 11 6 0 -0.109511 1.488181 -0.830530 12 1 0 2.396123 2.250097 -0.331857 13 1 0 4.310999 0.740205 0.190758 14 1 0 -1.002791 1.203920 -1.379735 15 8 0 -0.670538 -0.979526 2.332785 16 8 0 -1.168216 1.054550 0.751536 17 16 0 -1.324552 -0.309671 1.259095 18 1 0 -1.292489 -0.889621 -1.266688 19 1 0 -0.026643 2.554400 -0.649288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356320 0.000000 3 C 2.455928 1.458089 0.000000 4 C 2.841390 2.488200 1.451117 0.000000 5 C 2.427517 2.818883 2.495055 1.452648 0.000000 6 C 1.444494 2.435492 2.857295 2.452391 1.356900 7 H 4.047064 2.700111 2.148602 3.454974 4.632856 8 H 1.090041 2.137307 3.455240 3.930638 3.392138 9 H 2.135790 1.089089 2.182482 3.462520 3.907873 10 C 3.699653 2.462534 1.378551 2.469941 3.766131 11 C 4.220429 3.762376 2.461738 1.383107 2.462167 12 H 3.429505 3.908956 3.468118 2.179538 1.090232 13 H 2.179336 3.397168 3.943779 3.450984 2.139586 14 H 4.921939 4.219273 2.784689 2.174705 3.447173 15 O 4.472184 3.734652 3.279138 3.765178 4.511278 16 O 4.866042 4.220084 3.007255 2.585778 3.611671 17 S 4.702101 3.825919 2.848019 3.126976 4.202432 18 H 4.606080 3.444229 2.166558 2.794537 4.226953 19 H 4.861949 4.630618 3.448279 2.158908 2.710246 6 7 8 9 10 6 C 0.000000 7 H 4.866529 0.000000 8 H 2.178187 4.763704 0.000000 9 H 3.435064 2.449238 2.490340 0.000000 10 C 4.229705 1.080427 4.595260 2.667006 0.000000 11 C 3.702320 3.953382 5.309313 4.633421 2.876309 12 H 2.135640 5.577977 4.303944 4.997847 4.636446 13 H 1.087304 5.926387 2.465780 4.306346 5.315286 14 H 4.609152 3.728606 6.004372 4.925092 2.697718 15 O 4.828189 3.260077 5.173545 3.950746 3.089643 16 O 4.612983 3.763983 5.881094 4.876750 2.914517 17 S 4.868184 2.890066 5.599048 4.194815 2.400000 18 H 4.934031 1.797636 5.557439 3.702564 1.080560 19 H 4.056666 5.014493 5.925527 5.574103 3.943573 11 12 13 14 15 11 C 0.000000 12 H 2.665969 0.000000 13 H 4.598196 2.493923 0.000000 14 H 1.086453 3.707445 5.560381 0.000000 15 O 4.051036 5.189913 5.688714 4.319795 0.000000 16 O 1.952390 3.912491 5.516800 2.142894 2.624024 17 S 3.012496 4.788211 5.831211 3.059070 1.424518 18 H 2.691397 4.933315 6.014944 2.116511 3.653917 19 H 1.084684 2.462348 4.776203 1.819400 4.668618 16 17 18 19 16 O 0.000000 17 S 1.463952 0.000000 18 H 2.805080 2.591708 0.000000 19 H 2.348414 3.678233 3.720864 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 -2.573192 -1.079880 -0.270831 2 6 0 -1.510411 -1.385892 0.514317 3 6 0 -0.521685 -0.379911 0.883702 4 6 0 -0.713740 0.967514 0.380411 5 6 0 -1.850462 1.227556 -0.485862 6 6 0 -2.750531 0.257699 -0.786579 7 1 0 0.811557 -1.768366 1.838243 8 1 0 -3.316594 -1.830928 -0.538168 9 1 0 -1.361907 -2.394120 0.898426 10 6 0 0.624596 -0.741614 1.558692 11 6 0 0.249607 1.938689 0.584777 12 1 0 -1.960286 2.239748 -0.875747 13 1 0 -3.613048 0.452932 -1.419175 14 1 0 0.918264 1.937492 1.441092 15 8 0 1.784647 -1.334594 -1.242834 16 8 0 1.757880 1.136458 -0.360402 17 16 0 2.062694 -0.294522 -0.309993 18 1 0 1.219615 -0.041749 2.127685 19 1 0 0.233986 2.877475 0.041660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6613547 0.8085896 0.6966782 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4785698838 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 0.000032 0.000295 Ang= -0.04 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) = -0.525604109714E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9998 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 0.000077124 -0.000065035 0.000029387 2 6 -0.000070211 -0.000054265 -0.000026825 3 6 -0.000079325 0.000101236 0.000024019 4 6 0.000045302 -0.000129907 0.000038631 5 6 -0.000013457 0.000057432 -0.000009134 6 6 0.000090720 0.000032460 0.000010150 7 1 0.000005323 0.000024042 0.000009364 8 1 0.000016233 0.000024086 -0.000007360 9 1 -0.000019969 -0.000001446 -0.000000335 10 6 -0.003321095 0.004055814 0.007866867 11 6 -0.002397654 -0.000908970 0.003526807 12 1 -0.000028925 0.000016468 -0.000004951 13 1 0.000013067 -0.000025281 0.000005790 14 1 -0.000053842 0.000021105 0.000034542 15 8 0.000075940 -0.000008057 -0.000011379 16 8 0.002419702 0.000880219 -0.003668560 17 16 0.003186048 -0.004154427 -0.007780630 18 1 0.000056108 0.000046679 -0.000011997 19 1 -0.000001088 0.000087849 -0.000024384 ------------------------------------------------------------------- Cartesian Forces: Max 0.007866867 RMS 0.001948977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007202886 RMS 0.000931947 Search for a local minimum. Step number 14 out of a maximum of 109 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 7 8 9 10 11 12 13 14 DE= -2.24D-06 DEPred=-1.36D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 3.1421D+00 4.2222D-02 Trust test= 1.65D+00 RLast= 1.41D-02 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00614 0.01207 0.01533 0.01660 0.01827 Eigenvalues --- 0.02063 0.02103 0.02114 0.02119 0.02132 Eigenvalues --- 0.02154 0.02495 0.02991 0.03257 0.04400 Eigenvalues --- 0.04695 0.07279 0.10494 0.11160 0.11515 Eigenvalues --- 0.12135 0.13624 0.15951 0.15999 0.16005 Eigenvalues --- 0.16054 0.19335 0.21996 0.22150 0.22514 Eigenvalues --- 0.24249 0.30002 0.31692 0.32245 0.33224 Eigenvalues --- 0.33564 0.34892 0.34915 0.34999 0.35061 Eigenvalues --- 0.40337 0.41215 0.44309 0.44781 0.45682 Eigenvalues --- 0.54003 0.60374 0.63772 0.791171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.97987759D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30216 -0.10370 -0.59018 0.42281 -0.03108 Iteration 1 RMS(Cart)= 0.00081651 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000336 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56307 0.00013 0.00000 0.00015 0.00015 2.56323 R2 2.72970 0.00010 0.00011 0.00006 0.00017 2.72987 R3 2.05988 0.00000 -0.00002 -0.00001 -0.00003 2.05985 R4 2.75539 0.00002 0.00005 -0.00001 0.00004 2.75543 R5 2.05808 0.00000 -0.00001 0.00001 0.00000 2.05808 R6 2.74221 -0.00039 -0.00011 -0.00003 -0.00015 2.74207 R7 2.60508 0.00002 0.00001 0.00001 0.00002 2.60510 R8 2.74511 0.00003 0.00004 0.00002 0.00006 2.74517 R9 2.61369 -0.00027 0.00015 0.00015 0.00029 2.61399 R10 2.56417 0.00012 0.00000 0.00015 0.00015 2.56432 R11 2.06024 0.00001 0.00002 0.00002 0.00004 2.06027 R12 2.05471 0.00000 -0.00002 0.00000 -0.00002 2.05469 R13 2.04171 -0.00002 0.00039 -0.00036 0.00003 2.04174 R14 5.83858 -0.00179 0.00126 -0.00005 0.00120 5.83978 R15 4.53534 -0.00720 0.00000 0.00000 0.00000 4.53534 R16 2.04196 -0.00002 -0.00035 0.00024 -0.00011 2.04185 R17 2.05310 0.00002 0.00022 -0.00003 0.00018 2.05328 R18 3.68948 -0.00394 0.00000 0.00000 0.00000 3.68948 R19 2.04975 0.00037 0.00006 0.00009 0.00015 2.04990 R20 2.69195 0.00076 0.00029 -0.00002 0.00027 2.69221 R21 2.76647 0.00027 0.00009 0.00016 0.00025 2.76671 R22 4.43786 -0.00069 0.00107 0.00084 0.00190 4.43976 A1 2.10808 -0.00002 -0.00002 -0.00003 -0.00005 2.10803 A2 2.11872 0.00004 0.00018 0.00009 0.00027 2.11899 A3 2.05637 -0.00002 -0.00016 -0.00006 -0.00022 2.05615 A4 2.12038 -0.00004 0.00006 -0.00004 0.00001 2.12039 A5 2.11750 0.00004 0.00011 0.00003 0.00014 2.11764 A6 2.04530 0.00000 -0.00016 0.00001 -0.00015 2.04515 A7 2.05220 0.00003 -0.00005 0.00009 0.00004 2.05223 A8 2.10234 -0.00001 -0.00013 -0.00006 -0.00019 2.10215 A9 2.12175 -0.00003 0.00023 0.00000 0.00023 2.12198 A10 2.06760 0.00015 0.00004 -0.00001 0.00004 2.06763 A11 2.10431 -0.00059 -0.00010 0.00015 0.00004 2.10436 A12 2.10302 0.00045 0.00011 -0.00013 -0.00001 2.10300 A13 2.12149 -0.00009 0.00003 -0.00002 0.00000 2.12149 A14 2.04686 0.00001 -0.00032 0.00002 -0.00030 2.04656 A15 2.11475 0.00008 0.00029 0.00000 0.00030 2.11504 A16 2.09589 -0.00004 -0.00007 0.00001 -0.00006 2.09583 A17 2.06166 -0.00001 -0.00014 -0.00008 -0.00022 2.06144 A18 2.12562 0.00005 0.00021 0.00006 0.00027 2.12589 A19 2.11755 -0.00027 -0.00036 0.00033 -0.00004 2.11752 A20 1.48929 -0.00021 0.00002 -0.00079 -0.00076 1.48852 A21 2.14810 0.00011 -0.00039 -0.00030 -0.00070 2.14741 A22 1.55805 -0.00023 -0.00001 0.00060 0.00059 1.55863 A23 1.96490 0.00016 0.00079 -0.00006 0.00073 1.96563 A24 2.14641 -0.00010 -0.00008 0.00025 0.00017 2.14658 A25 1.74977 -0.00056 0.00029 -0.00020 0.00009 1.74986 A26 2.12199 -0.00033 0.00017 -0.00004 0.00013 2.12212 A27 1.47632 -0.00029 -0.00140 0.00012 -0.00128 1.47504 A28 1.98719 0.00028 0.00001 -0.00029 -0.00028 1.98691 A29 0.84915 -0.00208 -0.00040 0.00001 -0.00039 0.84876 A30 2.14817 0.00088 0.00080 0.00016 0.00096 2.14913 A31 2.59418 0.00079 0.00042 -0.00010 0.00033 2.59451 A32 2.27902 -0.00043 -0.00050 -0.00050 -0.00101 2.27802 A33 3.63739 -0.00011 -0.00037 -0.00109 -0.00146 3.63593 A34 4.27918 -0.00035 0.00032 0.00006 0.00038 4.27956 D1 0.01628 -0.00001 0.00037 -0.00002 0.00035 0.01663 D2 -3.12908 0.00007 0.00023 0.00000 0.00023 -3.12885 D3 -3.13120 -0.00003 0.00043 0.00000 0.00043 -3.13077 D4 0.00662 0.00004 0.00030 0.00002 0.00032 0.00693 D5 -0.00229 -0.00006 -0.00009 -0.00009 -0.00017 -0.00247 D6 3.13204 -0.00001 -0.00023 -0.00004 -0.00028 3.13176 D7 -3.13820 -0.00003 -0.00015 -0.00010 -0.00026 -3.13845 D8 -0.00387 0.00002 -0.00030 -0.00006 -0.00036 -0.00423 D9 0.00003 0.00011 -0.00019 0.00010 -0.00008 -0.00005 D10 -3.01759 0.00013 -0.00063 -0.00014 -0.00077 -3.01836 D11 -3.13793 0.00004 -0.00006 0.00008 0.00002 -3.13791 D12 0.12762 0.00006 -0.00050 -0.00016 -0.00066 0.12697 D13 -0.02890 -0.00016 -0.00025 -0.00009 -0.00034 -0.02924 D14 -3.03343 -0.00033 -0.00067 -0.00021 -0.00089 -3.03432 D15 2.98727 -0.00017 0.00017 0.00015 0.00032 2.98759 D16 -0.01727 -0.00034 -0.00025 0.00002 -0.00023 -0.01750 D17 -0.01245 -0.00013 0.00085 -0.00002 0.00083 -0.01163 D18 1.49360 -0.00050 0.00089 0.00016 0.00105 1.49465 D19 -2.78558 -0.00015 0.00057 0.00010 0.00067 -2.78490 D20 -3.02506 -0.00012 0.00041 -0.00028 0.00013 -3.02493 D21 -1.51900 -0.00049 0.00046 -0.00009 0.00036 -1.51865 D22 0.48500 -0.00014 0.00014 -0.00015 -0.00002 0.48498 D23 0.04375 0.00010 0.00053 -0.00001 0.00052 0.04427 D24 -3.11196 0.00003 0.00060 -0.00009 0.00051 -3.11145 D25 3.04839 0.00019 0.00094 0.00014 0.00108 3.04947 D26 -0.10732 0.00011 0.00100 0.00007 0.00107 -0.10626 D27 -0.50339 -0.00001 0.00068 -0.00022 0.00046 -0.50293 D28 1.07052 -0.00074 -0.00083 -0.00017 -0.00100 1.06952 D29 2.90388 0.00064 0.00017 0.00025 0.00043 2.90430 D30 2.77805 -0.00016 0.00026 -0.00036 -0.00011 2.77794 D31 -1.93122 -0.00089 -0.00126 -0.00031 -0.00157 -1.93279 D32 -0.09787 0.00049 -0.00025 0.00011 -0.00014 -0.09801 D33 -0.02822 0.00001 -0.00037 0.00010 -0.00027 -0.02849 D34 3.12090 -0.00003 -0.00021 0.00005 -0.00016 3.12074 D35 3.12804 0.00009 -0.00043 0.00017 -0.00025 3.12779 D36 -0.00602 0.00004 -0.00027 0.00013 -0.00014 -0.00616 D37 1.89392 0.00066 0.00115 0.00099 0.00214 1.89606 D38 -2.26841 0.00043 0.00077 0.00131 0.00209 -2.26632 D39 -0.69474 0.00057 0.00150 0.00082 0.00233 -0.69241 D40 1.44475 0.00042 0.00122 0.00109 0.00230 1.44705 D41 -1.92016 -0.00112 0.00094 0.00059 0.00152 -1.91864 D42 1.74641 0.00103 -0.00147 -0.00123 -0.00269 1.74372 D43 1.49813 0.00014 -0.00248 -0.00182 -0.00431 1.49383 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003527 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-5.283815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135755 -1.083805 -0.013651 2 6 0 1.921992 -1.629683 -0.275607 3 6 0 0.769454 -0.800369 -0.607243 4 6 0 0.965244 0.636826 -0.647906 5 6 0 2.278223 1.166258 -0.322228 6 6 0 3.322356 0.348518 -0.035036 7 1 0 -0.639676 -2.422267 -0.590298 8 1 0 3.998838 -1.705568 0.224361 9 1 0 1.768463 -2.707602 -0.250416 10 6 0 -0.483813 -1.361930 -0.727227 11 6 0 -0.109441 1.488372 -0.830479 12 1 0 2.395792 2.250117 -0.330805 13 1 0 4.311423 0.739743 0.190575 14 1 0 -1.002792 1.204190 -1.379803 15 8 0 -0.669671 -0.977660 2.333430 16 8 0 -1.170032 1.053599 0.750010 17 16 0 -1.325508 -0.310281 1.259123 18 1 0 -1.291878 -0.889333 -1.266823 19 1 0 -0.026586 2.554734 -0.649598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356402 0.000000 3 C 2.456027 1.458111 0.000000 4 C 2.841473 2.488179 1.451040 0.000000 5 C 2.427626 2.818929 2.495043 1.452680 0.000000 6 C 1.444586 2.435606 2.857389 2.452490 1.356979 7 H 4.046960 2.699881 2.148601 3.455016 4.632873 8 H 1.090023 2.137526 3.455412 3.930694 3.392147 9 H 2.135946 1.089090 2.182403 3.462421 3.907916 10 C 3.699705 2.462427 1.378560 2.470038 3.766246 11 C 4.220735 3.762562 2.461834 1.383261 2.462319 12 H 3.429748 3.909013 3.467975 2.179387 1.090250 13 H 2.179273 3.397188 3.943855 3.451167 2.139809 14 H 4.922283 4.219531 2.784953 2.175027 3.447457 15 O 4.472285 3.734826 3.278730 3.764025 4.509876 16 O 4.867389 4.220486 3.006815 2.585976 3.612872 17 S 4.703314 3.826548 2.848223 3.127510 4.203298 18 H 4.605670 3.443775 2.166114 2.794069 4.226504 19 H 4.862489 4.631000 3.448505 2.159189 2.710568 6 7 8 9 10 6 C 0.000000 7 H 4.866545 0.000000 8 H 2.178115 4.763732 0.000000 9 H 3.435236 2.448687 2.490795 0.000000 10 C 4.229857 1.080443 4.595408 2.666632 0.000000 11 C 3.702598 3.953724 5.309605 4.633487 2.876637 12 H 2.135902 5.577864 4.304115 4.997898 4.636395 13 H 1.087294 5.926335 2.465440 4.306426 5.315419 14 H 4.609499 3.729124 6.004693 4.925189 2.698179 15 O 4.827491 3.261285 5.174264 3.951387 3.090280 16 O 4.614649 3.762891 5.882731 4.876704 2.913402 17 S 4.869446 2.889846 5.600556 4.195058 2.400001 18 H 4.933633 1.798038 5.557117 3.702009 1.080500 19 H 4.057152 5.014971 5.926045 5.574381 3.944026 11 12 13 14 15 11 C 0.000000 12 H 2.665731 0.000000 13 H 4.598590 2.494535 0.000000 14 H 1.086551 3.707389 5.560816 0.000000 15 O 4.050370 5.187847 5.687935 4.319669 0.000000 16 O 1.952390 3.913427 5.518860 2.141670 2.623660 17 S 3.013372 4.788693 5.832609 3.059689 1.424659 18 H 2.691103 4.932665 6.014555 2.116406 3.654691 19 H 1.084762 2.462181 4.776861 1.819380 4.667957 16 17 18 19 16 O 0.000000 17 S 1.464082 0.000000 18 H 2.803113 2.591686 0.000000 19 H 2.349421 3.679501 3.720689 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 -2.574003 -1.079522 -0.270001 2 6 0 -1.510790 -1.385580 0.514686 3 6 0 -0.521616 -0.379717 0.883278 4 6 0 -0.713529 0.967544 0.379715 5 6 0 -1.850366 1.227612 -0.486451 6 6 0 -2.751054 0.257964 -0.786346 7 1 0 0.811135 -1.768446 1.838104 8 1 0 -3.318067 -1.830166 -0.536558 9 1 0 -1.362224 -2.393671 0.899130 10 6 0 0.624456 -0.741634 1.558526 11 6 0 0.249791 1.938932 0.584239 12 1 0 -1.959518 2.239723 -0.876787 13 1 0 -3.613790 0.452986 -1.418692 14 1 0 0.918579 1.937872 1.440577 15 8 0 1.783451 -1.333628 -1.244348 16 8 0 1.759079 1.135884 -0.358624 17 16 0 2.063318 -0.295405 -0.309778 18 1 0 1.219042 -0.041338 2.127327 19 1 0 0.234177 2.877882 0.041249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6616123 0.8083497 0.6965538 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4708054367 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000022 0.000101 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525670595573E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9998 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 -0.000011039 -0.000014688 -0.000000044 2 6 0.000016636 -0.000003156 0.000005559 3 6 0.000005873 0.000048385 0.000014739 4 6 -0.000052671 -0.000010578 0.000007657 5 6 0.000011099 0.000007306 0.000005065 6 6 -0.000009734 0.000015257 -0.000005897 7 1 -0.000010984 0.000046171 -0.000019554 8 1 -0.000003162 0.000003902 -0.000002505 9 1 0.000002030 0.000001751 0.000002491 10 6 -0.003322988 0.004079476 0.007927059 11 6 -0.002362783 -0.001009336 0.003538815 12 1 0.000006321 -0.000003246 -0.000000577 13 1 -0.000002636 -0.000001927 0.000000725 14 1 0.000006814 0.000017521 0.000019499 15 8 0.000018986 0.000008755 -0.000076719 16 8 0.002409071 0.000897736 -0.003594940 17 16 0.003304096 -0.004124859 -0.007802038 18 1 -0.000009134 0.000015229 -0.000021849 19 1 0.000004203 0.000026299 0.000002513 ------------------------------------------------------------------- Cartesian Forces: Max 0.007927059 RMS 0.001955657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007209025 RMS 0.000931165 Search for a local minimum. Step number 15 out of a maximum of 109 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 7 8 9 10 11 12 13 14 15 DE= -6.65D-07 DEPred=-5.28D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.61D-03 DXMaxT set to 1.87D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00548 0.01193 0.01529 0.01683 0.01800 Eigenvalues --- 0.02074 0.02102 0.02107 0.02117 0.02133 Eigenvalues --- 0.02174 0.02283 0.03004 0.03183 0.04031 Eigenvalues --- 0.04587 0.07359 0.09995 0.11018 0.11527 Eigenvalues --- 0.12044 0.13569 0.15883 0.15999 0.16004 Eigenvalues --- 0.16079 0.19026 0.21996 0.22237 0.22568 Eigenvalues --- 0.24244 0.30003 0.31668 0.32549 0.33168 Eigenvalues --- 0.34688 0.34886 0.34919 0.34999 0.35081 Eigenvalues --- 0.40216 0.41275 0.44435 0.44781 0.45719 Eigenvalues --- 0.56229 0.60701 0.63807 0.808991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.76197215D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50478 -0.51059 -0.14717 0.32931 -0.17632 Iteration 1 RMS(Cart)= 0.00032559 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56323 0.00001 -0.00001 -0.00004 -0.00005 2.56318 R2 2.72987 0.00004 0.00004 -0.00002 0.00003 2.72990 R3 2.05985 -0.00001 -0.00004 0.00000 -0.00003 2.05981 R4 2.75543 0.00000 -0.00001 0.00001 0.00001 2.75544 R5 2.05808 0.00000 -0.00001 -0.00001 -0.00001 2.05807 R6 2.74207 -0.00038 -0.00004 -0.00006 -0.00010 2.74197 R7 2.60510 0.00007 0.00002 0.00002 0.00004 2.60514 R8 2.74517 -0.00002 0.00000 0.00003 0.00003 2.74520 R9 2.61399 -0.00044 0.00008 -0.00007 0.00001 2.61399 R10 2.56432 -0.00001 -0.00002 -0.00002 -0.00004 2.56427 R11 2.06027 0.00000 0.00000 -0.00001 -0.00001 2.06027 R12 2.05469 0.00000 -0.00003 0.00001 -0.00002 2.05467 R13 2.04174 -0.00005 -0.00018 0.00000 -0.00018 2.04156 R14 5.83978 -0.00182 -0.00028 -0.00048 -0.00076 5.83902 R15 4.53534 -0.00721 0.00000 0.00000 0.00000 4.53534 R16 2.04185 0.00002 0.00011 -0.00001 0.00010 2.04195 R17 2.05328 -0.00002 0.00002 -0.00005 -0.00003 2.05326 R18 3.68948 -0.00392 0.00000 0.00000 0.00000 3.68948 R19 2.04990 0.00034 0.00009 0.00004 0.00013 2.05003 R20 2.69221 0.00069 -0.00004 0.00003 -0.00002 2.69220 R21 2.76671 0.00021 0.00004 -0.00008 -0.00005 2.76667 R22 4.43976 -0.00073 0.00091 -0.00019 0.00072 4.44048 A1 2.10803 0.00000 -0.00001 0.00000 -0.00001 2.10802 A2 2.11899 0.00000 0.00010 -0.00004 0.00006 2.11905 A3 2.05615 0.00000 -0.00009 0.00003 -0.00005 2.05610 A4 2.12039 -0.00005 -0.00001 0.00000 -0.00001 2.12038 A5 2.11764 0.00002 0.00005 -0.00003 0.00001 2.11766 A6 2.04515 0.00003 -0.00004 0.00004 0.00000 2.04515 A7 2.05223 0.00001 0.00003 0.00000 0.00003 2.05226 A8 2.10215 0.00004 -0.00010 0.00004 -0.00005 2.10210 A9 2.12198 -0.00006 0.00009 -0.00006 0.00003 2.12201 A10 2.06763 0.00014 -0.00001 0.00000 -0.00001 2.06763 A11 2.10436 -0.00057 0.00010 0.00000 0.00010 2.10446 A12 2.10300 0.00044 -0.00008 -0.00001 -0.00009 2.10292 A13 2.12149 -0.00009 -0.00001 -0.00001 -0.00001 2.12148 A14 2.04656 0.00005 -0.00006 0.00007 0.00001 2.04657 A15 2.11504 0.00004 0.00007 -0.00006 0.00001 2.11505 A16 2.09583 -0.00002 0.00001 0.00000 0.00001 2.09584 A17 2.06144 0.00001 -0.00009 0.00003 -0.00006 2.06137 A18 2.12589 0.00001 0.00008 -0.00003 0.00005 2.12594 A19 2.11752 -0.00026 0.00019 0.00006 0.00025 2.11777 A20 1.48852 -0.00025 -0.00023 -0.00028 -0.00051 1.48802 A21 2.14741 0.00016 -0.00032 -0.00005 -0.00038 2.14703 A22 1.55863 -0.00021 0.00008 0.00009 0.00017 1.55881 A23 1.96563 0.00010 0.00011 0.00000 0.00011 1.96574 A24 2.14658 -0.00011 0.00020 0.00004 0.00024 2.14683 A25 1.74986 -0.00055 -0.00017 -0.00004 -0.00021 1.74965 A26 2.12212 -0.00035 0.00002 -0.00003 -0.00001 2.12211 A27 1.47504 -0.00025 -0.00023 -0.00010 -0.00033 1.47470 A28 1.98691 0.00031 -0.00025 0.00006 -0.00019 1.98672 A29 0.84876 -0.00208 0.00009 0.00017 0.00026 0.84902 A30 2.14913 0.00084 0.00037 0.00008 0.00044 2.14958 A31 2.59451 0.00075 0.00018 0.00006 0.00024 2.59475 A32 2.27802 -0.00041 -0.00002 -0.00014 -0.00015 2.27786 A33 3.63593 -0.00009 -0.00055 -0.00033 -0.00089 3.63505 A34 4.27956 -0.00035 -0.00014 -0.00005 -0.00018 4.27938 D1 0.01663 -0.00001 0.00003 0.00005 0.00008 0.01671 D2 -3.12885 0.00007 0.00006 0.00002 0.00008 -3.12877 D3 -3.13077 -0.00004 -0.00004 0.00017 0.00013 -3.13064 D4 0.00693 0.00004 0.00000 0.00014 0.00013 0.00707 D5 -0.00247 -0.00006 -0.00008 0.00010 0.00002 -0.00244 D6 3.13176 -0.00001 -0.00009 0.00004 -0.00005 3.13171 D7 -3.13845 -0.00003 -0.00002 -0.00001 -0.00003 -3.13848 D8 -0.00423 0.00002 -0.00003 -0.00007 -0.00010 -0.00433 D9 -0.00005 0.00011 0.00000 -0.00013 -0.00012 -0.00017 D10 -3.01836 0.00014 -0.00022 -0.00001 -0.00023 -3.01859 D11 -3.13791 0.00004 -0.00003 -0.00010 -0.00013 -3.13804 D12 0.12697 0.00007 -0.00026 0.00002 -0.00023 0.12673 D13 -0.02924 -0.00015 0.00001 0.00006 0.00008 -0.02916 D14 -3.03432 -0.00032 -0.00014 0.00012 -0.00002 -3.03434 D15 2.98759 -0.00018 0.00023 -0.00005 0.00018 2.98776 D16 -0.01750 -0.00034 0.00007 0.00001 0.00008 -0.01742 D17 -0.01163 -0.00014 0.00016 -0.00017 -0.00002 -0.01164 D18 1.49465 -0.00051 0.00009 -0.00024 -0.00015 1.49450 D19 -2.78490 -0.00017 0.00022 -0.00019 0.00003 -2.78487 D20 -3.02493 -0.00012 -0.00007 -0.00006 -0.00012 -3.02506 D21 -1.51865 -0.00049 -0.00014 -0.00012 -0.00026 -1.51891 D22 0.48498 -0.00014 -0.00001 -0.00008 -0.00008 0.48490 D23 0.04427 0.00010 -0.00006 0.00008 0.00002 0.04429 D24 -3.11145 0.00002 -0.00004 0.00002 -0.00002 -3.11147 D25 3.04947 0.00018 0.00011 0.00002 0.00013 3.04960 D26 -0.10626 0.00011 0.00013 -0.00004 0.00009 -0.10616 D27 -0.50293 -0.00003 0.00006 0.00012 0.00018 -0.50275 D28 1.06952 -0.00072 -0.00030 -0.00002 -0.00032 1.06920 D29 2.90430 0.00064 0.00022 -0.00021 0.00001 2.90431 D30 2.77794 -0.00018 -0.00011 0.00018 0.00007 2.77802 D31 -1.93279 -0.00086 -0.00046 0.00004 -0.00042 -1.93321 D32 -0.09801 0.00049 0.00005 -0.00015 -0.00010 -0.09811 D33 -0.02849 0.00001 0.00010 -0.00016 -0.00007 -0.02856 D34 3.12074 -0.00003 0.00011 -0.00010 0.00001 3.12075 D35 3.12779 0.00009 0.00007 -0.00010 -0.00003 3.12775 D36 -0.00616 0.00004 0.00008 -0.00004 0.00004 -0.00612 D37 1.89606 0.00064 0.00025 0.00041 0.00067 1.89672 D38 -2.26632 0.00042 0.00045 0.00048 0.00093 -2.26539 D39 -0.69241 0.00057 0.00049 0.00015 0.00064 -0.69177 D40 1.44705 0.00041 0.00066 0.00018 0.00083 1.44788 D41 -1.91864 -0.00116 0.00050 0.00051 0.00101 -1.91763 D42 1.74372 0.00104 -0.00079 -0.00073 -0.00152 1.74220 D43 1.49383 0.00014 -0.00113 -0.00097 -0.00210 1.49173 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002307 0.001800 NO RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.123376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135636 -1.083821 -0.013506 2 6 0 1.921870 -1.629678 -0.275367 3 6 0 0.769372 -0.800347 -0.607116 4 6 0 0.965153 0.636796 -0.647844 5 6 0 2.278155 1.166244 -0.322203 6 6 0 3.322264 0.348511 -0.035018 7 1 0 -0.639947 -2.422200 -0.590453 8 1 0 3.998749 -1.705523 0.224475 9 1 0 1.768282 -2.707579 -0.250016 10 6 0 -0.483872 -1.361975 -0.727261 11 6 0 -0.109435 1.488442 -0.830544 12 1 0 2.395738 2.250096 -0.330842 13 1 0 4.311349 0.739671 0.190574 14 1 0 -1.002926 1.204510 -1.379743 15 8 0 -0.668450 -0.977649 2.333061 16 8 0 -1.170210 1.053134 0.749675 17 16 0 -1.325425 -0.310567 1.259276 18 1 0 -1.291687 -0.889075 -1.267074 19 1 0 -0.026473 2.554868 -0.649693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356377 0.000000 3 C 2.456000 1.458114 0.000000 4 C 2.841462 2.488162 1.450989 0.000000 5 C 2.427625 2.818920 2.495011 1.452698 0.000000 6 C 1.444600 2.435591 2.857346 2.452476 1.356955 7 H 4.047117 2.700051 2.148689 3.455010 4.632948 8 H 1.090005 2.137527 3.455396 3.930662 3.392101 9 H 2.135926 1.089083 2.182401 3.462387 3.907900 10 C 3.699683 2.462411 1.378580 2.470033 3.766265 11 C 4.220732 3.762591 2.461865 1.383264 2.462277 12 H 3.429746 3.909000 3.467938 2.179404 1.090246 13 H 2.179237 3.397135 3.943800 3.451167 2.139809 14 H 4.922475 4.219799 2.785219 2.175157 3.447513 15 O 4.470876 3.733470 3.277714 3.763095 4.508790 16 O 4.867169 4.220089 3.006368 2.585763 3.612884 17 S 4.703081 3.826239 2.848066 3.127515 4.203313 18 H 4.605491 3.443678 2.165960 2.793753 4.226214 19 H 4.862482 4.631046 3.448572 2.159242 2.710504 6 7 8 9 10 6 C 0.000000 7 H 4.866669 0.000000 8 H 2.178078 4.763951 0.000000 9 H 3.435225 2.448858 2.490831 0.000000 10 C 4.229851 1.080349 4.595402 2.666573 0.000000 11 C 3.702548 3.953759 5.309581 4.633511 2.876760 12 H 2.135882 5.577915 4.304062 4.997877 4.636416 13 H 1.087284 5.926446 2.465328 4.306372 5.315400 14 H 4.609587 3.729311 6.004878 4.925477 2.698517 15 O 4.826210 3.261055 5.172880 3.950014 3.089878 16 O 4.614603 3.762322 5.882530 4.876174 2.912928 17 S 4.869353 2.889701 5.600317 4.194598 2.400000 18 H 4.933369 1.798069 5.556979 3.701996 1.080553 19 H 4.057077 5.015084 5.926003 5.574427 3.944222 11 12 13 14 15 11 C 0.000000 12 H 2.665653 0.000000 13 H 4.598551 2.494559 0.000000 14 H 1.086537 3.707338 5.560889 0.000000 15 O 4.050000 5.186904 5.686637 4.319561 0.000000 16 O 1.952390 3.913594 5.518907 2.141336 2.623539 17 S 3.013705 4.788792 5.832525 3.060047 1.424650 18 H 2.690886 4.932345 6.014280 2.116407 3.654756 19 H 1.084829 2.462043 4.776786 1.819313 4.667723 16 17 18 19 16 O 0.000000 17 S 1.464058 0.000000 18 H 2.802536 2.591959 0.000000 19 H 2.349802 3.679967 3.720574 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 -2.573802 -1.079563 -0.269618 2 6 0 -1.510475 -1.385460 0.514935 3 6 0 -0.521347 -0.379463 0.883302 4 6 0 -0.713334 0.967664 0.379558 5 6 0 -1.850294 1.227567 -0.486527 6 6 0 -2.750983 0.257860 -0.786121 7 1 0 0.811601 -1.767830 1.838577 8 1 0 -3.317924 -1.830205 -0.535947 9 1 0 -1.361754 -2.393497 0.899441 10 6 0 0.624722 -0.741243 1.558670 11 6 0 0.249865 1.939228 0.583835 12 1 0 -1.959528 2.239609 -0.877009 13 1 0 -3.613808 0.452687 -1.418388 14 1 0 0.918911 1.938562 1.439954 15 8 0 1.782123 -1.333781 -1.244305 16 8 0 1.759150 1.135600 -0.358537 17 16 0 2.063318 -0.295691 -0.310000 18 1 0 1.219053 -0.040496 2.127283 19 1 0 0.234077 2.878124 0.040624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6616064 0.8084912 0.6966517 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4798841939 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 -0.000058 0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525689387030E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 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 0.000008314 0.000005289 -0.000001320 2 6 0.000000778 -0.000010039 0.000002419 3 6 -0.000002273 -0.000007368 0.000011816 4 6 -0.000043861 0.000032420 -0.000007812 5 6 -0.000005700 0.000015865 -0.000002251 6 6 0.000004268 -0.000004590 0.000003957 7 1 -0.000005880 0.000011968 -0.000015542 8 1 0.000000646 -0.000005153 0.000002666 9 1 0.000000980 -0.000002482 0.000001251 10 6 -0.003333097 0.004155517 0.007907877 11 6 -0.002369290 -0.000992862 0.003553976 12 1 0.000005469 -0.000001352 -0.000000128 13 1 0.000001893 0.000004738 -0.000000084 14 1 0.000014167 0.000002065 0.000005152 15 8 0.000014297 -0.000001915 -0.000043887 16 8 0.002389265 0.000949695 -0.003568057 17 16 0.003325715 -0.004139467 -0.007850793 18 1 -0.000011621 -0.000005230 -0.000005294 19 1 0.000005931 -0.000007101 0.000006055 ------------------------------------------------------------------- Cartesian Forces: Max 0.007907877 RMS 0.001961567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007214972 RMS 0.000931016 Search for a local minimum. Step number 16 out of a maximum of 109 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 7 8 9 10 11 12 13 14 15 16 DE= -1.88D-07 DEPred=-1.12D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 3.74D-03 DXMaxT set to 1.87D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00473 0.01150 0.01478 0.01538 0.01728 Eigenvalues --- 0.02008 0.02101 0.02111 0.02119 0.02131 Eigenvalues --- 0.02157 0.02325 0.02686 0.03037 0.04139 Eigenvalues --- 0.04651 0.06879 0.09974 0.11272 0.11611 Eigenvalues --- 0.12618 0.13744 0.15979 0.16000 0.16011 Eigenvalues --- 0.16104 0.18155 0.21994 0.22217 0.22476 Eigenvalues --- 0.24254 0.30019 0.31382 0.32062 0.33071 Eigenvalues --- 0.33907 0.34901 0.34926 0.35001 0.35107 Eigenvalues --- 0.40837 0.41302 0.44374 0.44762 0.45691 Eigenvalues --- 0.58439 0.61218 0.65107 0.794541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.73245601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81730 -0.87685 -0.01798 0.10520 -0.02767 Iteration 1 RMS(Cart)= 0.00036288 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56318 0.00004 0.00000 0.00003 0.00003 2.56321 R2 2.72990 0.00004 0.00001 0.00000 0.00001 2.72991 R3 2.05981 0.00000 -0.00001 0.00001 0.00000 2.05981 R4 2.75544 0.00001 0.00001 0.00000 0.00001 2.75545 R5 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R6 2.74197 -0.00035 -0.00005 0.00006 0.00001 2.74198 R7 2.60514 0.00007 0.00005 -0.00002 0.00003 2.60517 R8 2.74520 -0.00002 0.00003 0.00000 0.00003 2.74523 R9 2.61399 -0.00044 -0.00003 -0.00002 -0.00005 2.61394 R10 2.56427 0.00002 0.00001 0.00002 0.00002 2.56430 R11 2.06027 0.00000 0.00000 0.00000 -0.00001 2.06026 R12 2.05467 0.00000 0.00000 0.00001 0.00001 2.05467 R13 2.04156 -0.00001 -0.00015 0.00005 -0.00011 2.04146 R14 5.83902 -0.00181 -0.00060 -0.00057 -0.00116 5.83786 R15 4.53534 -0.00721 0.00000 0.00000 0.00000 4.53534 R16 2.04195 0.00001 0.00010 -0.00003 0.00008 2.04203 R17 2.05326 -0.00001 -0.00005 0.00000 -0.00005 2.05321 R18 3.68948 -0.00390 0.00000 0.00000 0.00000 3.68948 R19 2.05003 0.00032 0.00008 -0.00003 0.00005 2.05008 R20 2.69220 0.00072 -0.00002 0.00003 0.00000 2.69220 R21 2.76667 0.00023 -0.00004 0.00005 0.00000 2.76667 R22 4.44048 -0.00075 0.00023 -0.00002 0.00021 4.44069 A1 2.10802 0.00000 -0.00001 0.00000 0.00000 2.10802 A2 2.11905 0.00000 0.00001 -0.00002 -0.00001 2.11905 A3 2.05610 0.00000 -0.00001 0.00002 0.00001 2.05611 A4 2.12038 -0.00004 -0.00001 0.00000 -0.00001 2.12037 A5 2.11766 0.00002 -0.00001 0.00001 0.00000 2.11765 A6 2.04515 0.00002 0.00003 -0.00001 0.00001 2.04516 A7 2.05226 0.00001 0.00003 -0.00001 0.00002 2.05228 A8 2.10210 0.00005 0.00000 -0.00002 -0.00002 2.10208 A9 2.12201 -0.00006 -0.00003 0.00004 0.00001 2.12202 A10 2.06763 0.00014 0.00000 0.00000 -0.00001 2.06762 A11 2.10446 -0.00057 0.00007 0.00002 0.00010 2.10456 A12 2.10292 0.00045 -0.00007 -0.00002 -0.00009 2.10283 A13 2.12148 -0.00009 -0.00001 0.00001 -0.00001 2.12147 A14 2.04657 0.00005 0.00006 -0.00001 0.00005 2.04661 A15 2.11505 0.00004 -0.00004 0.00000 -0.00004 2.11501 A16 2.09584 -0.00002 0.00001 0.00000 0.00001 2.09585 A17 2.06137 0.00001 -0.00001 0.00002 0.00001 2.06138 A18 2.12594 0.00001 0.00000 -0.00002 -0.00002 2.12593 A19 2.11777 -0.00027 0.00020 -0.00008 0.00012 2.11789 A20 1.48802 -0.00024 -0.00044 -0.00012 -0.00056 1.48745 A21 2.14703 0.00018 -0.00019 0.00008 -0.00011 2.14692 A22 1.55881 -0.00021 0.00021 0.00006 0.00027 1.55908 A23 1.96574 0.00010 -0.00004 0.00000 -0.00004 1.96569 A24 2.14683 -0.00013 0.00016 -0.00006 0.00011 2.14693 A25 1.74965 -0.00053 -0.00016 0.00003 -0.00013 1.74952 A26 2.12211 -0.00036 -0.00004 -0.00001 -0.00005 2.12206 A27 1.47470 -0.00025 -0.00006 0.00004 -0.00001 1.47469 A28 1.98672 0.00033 -0.00009 0.00005 -0.00004 1.98668 A29 0.84902 -0.00208 0.00020 0.00020 0.00040 0.84942 A30 2.14958 0.00082 0.00017 -0.00001 0.00016 2.14974 A31 2.59475 0.00072 0.00008 -0.00005 0.00003 2.59478 A32 2.27786 -0.00040 -0.00014 -0.00001 -0.00014 2.27772 A33 3.63505 -0.00007 -0.00063 -0.00003 -0.00067 3.63438 A34 4.27938 -0.00035 -0.00016 0.00001 -0.00016 4.27922 D1 0.01671 -0.00001 0.00002 -0.00002 0.00001 0.01671 D2 -3.12877 0.00007 0.00001 0.00010 0.00011 -3.12866 D3 -3.13064 -0.00004 0.00010 -0.00017 -0.00007 -3.13071 D4 0.00707 0.00004 0.00009 -0.00005 0.00004 0.00711 D5 -0.00244 -0.00006 0.00005 -0.00006 0.00000 -0.00245 D6 3.13171 -0.00001 0.00001 -0.00003 -0.00002 3.13170 D7 -3.13848 -0.00002 -0.00002 0.00009 0.00007 -3.13842 D8 -0.00433 0.00002 -0.00006 0.00012 0.00005 -0.00428 D9 -0.00017 0.00011 -0.00008 0.00004 -0.00005 -0.00022 D10 -3.01859 0.00014 -0.00006 -0.00001 -0.00007 -3.01866 D11 -3.13804 0.00004 -0.00007 -0.00008 -0.00015 -3.13818 D12 0.12673 0.00007 -0.00004 -0.00013 -0.00017 0.12656 D13 -0.02916 -0.00016 0.00007 0.00001 0.00008 -0.02908 D14 -3.03434 -0.00032 0.00008 -0.00001 0.00007 -3.03427 D15 2.98776 -0.00018 0.00005 0.00005 0.00010 2.98786 D16 -0.01742 -0.00034 0.00006 0.00003 0.00009 -0.01732 D17 -0.01164 -0.00015 -0.00018 -0.00002 -0.00020 -0.01184 D18 1.49450 -0.00051 -0.00023 -0.00002 -0.00025 1.49425 D19 -2.78487 -0.00017 -0.00007 -0.00002 -0.00009 -2.78496 D20 -3.02506 -0.00012 -0.00016 -0.00007 -0.00022 -3.02528 D21 -1.51891 -0.00049 -0.00021 -0.00006 -0.00027 -1.51918 D22 0.48490 -0.00014 -0.00004 -0.00007 -0.00011 0.48479 D23 0.04429 0.00010 0.00000 -0.00008 -0.00008 0.04421 D24 -3.11147 0.00002 -0.00007 0.00002 -0.00004 -3.11151 D25 3.04960 0.00018 0.00000 -0.00006 -0.00006 3.04954 D26 -0.10616 0.00011 -0.00007 0.00005 -0.00002 -0.10618 D27 -0.50275 -0.00004 0.00006 -0.00015 -0.00008 -0.50284 D28 1.06920 -0.00071 -0.00008 -0.00008 -0.00017 1.06904 D29 2.90431 0.00064 -0.00007 -0.00007 -0.00014 2.90417 D30 2.77802 -0.00019 0.00007 -0.00017 -0.00010 2.77792 D31 -1.93321 -0.00086 -0.00008 -0.00011 -0.00018 -1.93339 D32 -0.09811 0.00049 -0.00006 -0.00009 -0.00015 -0.09826 D33 -0.02856 0.00002 -0.00006 0.00011 0.00004 -0.02852 D34 3.12075 -0.00003 -0.00002 0.00008 0.00006 3.12081 D35 3.12775 0.00009 0.00000 -0.00001 0.00000 3.12775 D36 -0.00612 0.00004 0.00005 -0.00003 0.00001 -0.00611 D37 1.89672 0.00064 0.00047 0.00012 0.00059 1.89731 D38 -2.26539 0.00041 0.00068 0.00004 0.00072 -2.26467 D39 -0.69177 0.00057 0.00031 0.00017 0.00047 -0.69130 D40 1.44788 0.00040 0.00046 0.00012 0.00058 1.44846 D41 -1.91763 -0.00118 0.00061 0.00027 0.00088 -1.91675 D42 1.74220 0.00104 -0.00096 -0.00052 -0.00148 1.74072 D43 1.49173 0.00015 -0.00130 -0.00064 -0.00194 1.48979 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002888 0.001800 NO RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-5.650074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135488 -1.083826 -0.013316 2 6 0 1.921716 -1.629695 -0.275205 3 6 0 0.769252 -0.800362 -0.607085 4 6 0 0.965026 0.636783 -0.647863 5 6 0 2.278043 1.166247 -0.322233 6 6 0 3.322130 0.348509 -0.034925 7 1 0 -0.640146 -2.422200 -0.590717 8 1 0 3.998562 -1.705524 0.224823 9 1 0 1.768093 -2.707587 -0.249679 10 6 0 -0.483986 -1.362019 -0.727331 11 6 0 -0.109462 1.488506 -0.830595 12 1 0 2.395688 2.250088 -0.330933 13 1 0 4.311203 0.739686 0.190706 14 1 0 -1.002963 1.204779 -1.379831 15 8 0 -0.666922 -0.977688 2.332468 16 8 0 -1.170275 1.052936 0.749526 17 16 0 -1.325172 -0.310698 1.259407 18 1 0 -1.291744 -0.889004 -1.267209 19 1 0 -0.026388 2.554929 -0.649628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356393 0.000000 3 C 2.456011 1.458119 0.000000 4 C 2.841488 2.488183 1.450991 0.000000 5 C 2.427647 2.818948 2.495023 1.452715 0.000000 6 C 1.444606 2.435608 2.857352 2.452496 1.356967 7 H 4.047228 2.700139 2.148727 3.455028 4.633018 8 H 1.090007 2.137537 3.455406 3.930690 3.392127 9 H 2.135940 1.089084 2.182414 3.462410 3.907928 10 C 3.699703 2.462412 1.378595 2.470053 3.766303 11 C 4.220727 3.762621 2.461912 1.383237 2.462207 12 H 3.429747 3.909024 3.467967 2.179447 1.090242 13 H 2.179248 3.397158 3.943810 3.451187 2.139813 14 H 4.922586 4.219974 2.785403 2.175172 3.447462 15 O 4.469037 3.731772 3.276433 3.761934 4.507407 16 O 4.866958 4.219833 3.006139 2.585612 3.612811 17 S 4.702664 3.825843 2.847837 3.127364 4.203107 18 H 4.605496 3.443693 2.165947 2.793676 4.226158 19 H 4.862396 4.631023 3.448598 2.159210 2.710356 6 7 8 9 10 6 C 0.000000 7 H 4.866761 0.000000 8 H 2.178091 4.764068 0.000000 9 H 3.435240 2.448953 2.490838 0.000000 10 C 4.229876 1.080292 4.595414 2.666564 0.000000 11 C 3.702500 3.953832 5.309575 4.633560 2.876878 12 H 2.135865 5.577996 4.304061 4.997902 4.636482 13 H 1.087287 5.926550 2.465352 4.306395 5.315430 14 H 4.609598 3.729518 6.005000 4.925708 2.698804 15 O 4.824509 3.260728 5.170943 3.948334 3.089263 16 O 4.614465 3.762161 5.882286 4.875854 2.912749 17 S 4.869011 2.889751 5.599826 4.194128 2.399999 18 H 4.933336 1.798030 5.556996 3.702056 1.080595 19 H 4.056935 5.015175 5.925905 5.574424 3.944353 11 12 13 14 15 11 C 0.000000 12 H 2.665603 0.000000 13 H 4.598485 2.494519 0.000000 14 H 1.086511 3.707247 5.560868 0.000000 15 O 4.049425 5.185733 5.684914 4.319404 0.000000 16 O 1.952391 3.913650 5.518787 2.141311 2.623452 17 S 3.013834 4.788695 5.832166 3.060403 1.424651 18 H 2.690906 4.932308 6.014247 2.116602 3.654578 19 H 1.084854 2.461899 4.776606 1.819286 4.667180 16 17 18 19 16 O 0.000000 17 S 1.464059 0.000000 18 H 2.802339 2.592169 0.000000 19 H 2.349914 3.680091 3.720646 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 -2.573583 -1.079452 -0.269356 2 6 0 -1.510198 -1.385320 0.515156 3 6 0 -0.521049 -0.379297 0.883413 4 6 0 -0.713020 0.967801 0.379578 5 6 0 -1.850070 1.227685 -0.486423 6 6 0 -2.750784 0.257954 -0.785915 7 1 0 0.811896 -1.767513 1.838997 8 1 0 -3.317686 -1.830125 -0.535654 9 1 0 -1.361406 -2.393365 0.899617 10 6 0 0.625029 -0.741061 1.558805 11 6 0 0.250151 1.939406 0.583618 12 1 0 -1.959363 2.239690 -0.876972 13 1 0 -3.613637 0.452760 -1.418154 14 1 0 0.919282 1.939006 1.439637 15 8 0 1.780391 -1.333987 -1.244251 16 8 0 1.759300 1.135370 -0.358626 17 16 0 2.063178 -0.295990 -0.310322 18 1 0 1.219384 -0.040158 2.127280 19 1 0 0.234294 2.878189 0.040163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615233 0.8086916 0.6967961 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4899796103 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000072 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525697312804E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 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 -0.000007727 0.000005624 0.000000070 2 6 0.000012231 0.000003595 0.000006872 3 6 -0.000003732 -0.000018238 0.000002645 4 6 -0.000001744 0.000020068 -0.000007989 5 6 0.000002003 -0.000004303 0.000005543 6 6 -0.000004315 -0.000004130 -0.000001333 7 1 -0.000003245 -0.000010126 -0.000005788 8 1 -0.000000095 -0.000003623 0.000000494 9 1 0.000001264 -0.000000633 -0.000002001 10 6 -0.003341069 0.004204268 0.007889521 11 6 -0.002389570 -0.000975286 0.003561496 12 1 0.000001250 -0.000000745 -0.000001508 13 1 0.000000316 0.000002792 -0.000001452 14 1 0.000005384 -0.000007098 0.000000584 15 8 0.000005810 -0.000005602 -0.000013594 16 8 0.002378458 0.000973974 -0.003557614 17 16 0.003342855 -0.004152365 -0.007886778 18 1 -0.000001803 -0.000012945 0.000006699 19 1 0.000003729 -0.000015227 0.000004134 ------------------------------------------------------------------- Cartesian Forces: Max 0.007889521 RMS 0.001965988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007225343 RMS 0.000931905 Search for a local minimum. Step number 17 out of a maximum of 109 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 7 8 9 10 11 12 13 14 15 16 17 DE= -7.93D-08 DEPred=-5.65D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.35D-03 DXMaxT set to 1.87D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00419 0.01103 0.01311 0.01535 0.01727 Eigenvalues --- 0.01973 0.02101 0.02114 0.02121 0.02124 Eigenvalues --- 0.02168 0.02348 0.02517 0.03068 0.04189 Eigenvalues --- 0.04440 0.06977 0.10267 0.11220 0.11577 Eigenvalues --- 0.12729 0.13578 0.15901 0.16000 0.16009 Eigenvalues --- 0.16071 0.18763 0.21997 0.22174 0.22582 Eigenvalues --- 0.24257 0.29967 0.31223 0.31924 0.33005 Eigenvalues --- 0.34116 0.34899 0.34925 0.35001 0.35085 Eigenvalues --- 0.40538 0.41212 0.44426 0.44744 0.45684 Eigenvalues --- 0.59586 0.60661 0.62697 0.791451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.72404722D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48379 -0.60345 0.05397 0.08563 -0.01995 Iteration 1 RMS(Cart)= 0.00019188 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56321 0.00002 0.00000 -0.00001 -0.00001 2.56320 R2 2.72991 0.00003 -0.00001 -0.00001 -0.00002 2.72989 R3 2.05981 0.00000 0.00001 0.00000 0.00001 2.05982 R4 2.75545 0.00000 0.00000 0.00001 0.00000 2.75545 R5 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R6 2.74198 -0.00036 0.00002 -0.00001 0.00001 2.74199 R7 2.60517 0.00006 0.00001 0.00000 0.00001 2.60517 R8 2.74523 -0.00003 0.00000 -0.00001 0.00000 2.74523 R9 2.61394 -0.00041 -0.00004 0.00003 -0.00001 2.61393 R10 2.56430 0.00000 0.00000 0.00000 0.00000 2.56429 R11 2.06026 0.00000 -0.00001 0.00000 0.00000 2.06025 R12 2.05467 0.00000 0.00000 0.00000 0.00001 2.05468 R13 2.04146 0.00001 -0.00002 0.00004 0.00001 2.04147 R14 5.83786 -0.00180 -0.00046 -0.00015 -0.00061 5.83725 R15 4.53534 -0.00723 0.00000 0.00000 0.00000 4.53534 R16 2.04203 -0.00001 0.00002 -0.00003 -0.00001 2.04202 R17 2.05321 0.00000 -0.00003 0.00001 -0.00002 2.05319 R18 3.68948 -0.00390 0.00000 0.00000 0.00000 3.68948 R19 2.05008 0.00032 0.00000 -0.00002 -0.00002 2.05005 R20 2.69220 0.00073 0.00000 0.00001 0.00001 2.69221 R21 2.76667 0.00024 0.00000 -0.00002 -0.00002 2.76665 R22 4.44069 -0.00076 -0.00008 -0.00005 -0.00013 4.44057 A1 2.10802 0.00000 0.00000 0.00000 0.00000 2.10802 A2 2.11905 0.00000 -0.00003 0.00000 -0.00003 2.11902 A3 2.05611 0.00000 0.00002 0.00000 0.00003 2.05613 A4 2.12037 -0.00004 0.00000 0.00001 0.00000 2.12037 A5 2.11765 0.00002 -0.00001 0.00000 -0.00001 2.11764 A6 2.04516 0.00002 0.00001 -0.00001 0.00001 2.04517 A7 2.05228 0.00001 0.00000 -0.00001 -0.00001 2.05228 A8 2.10208 0.00005 0.00000 0.00003 0.00003 2.10211 A9 2.12202 -0.00006 -0.00001 -0.00003 -0.00004 2.12198 A10 2.06762 0.00014 0.00000 0.00000 0.00000 2.06762 A11 2.10456 -0.00059 0.00003 -0.00004 -0.00001 2.10454 A12 2.10283 0.00046 -0.00003 0.00004 0.00001 2.10284 A13 2.12147 -0.00009 0.00000 0.00000 0.00000 2.12147 A14 2.04661 0.00005 0.00004 -0.00002 0.00002 2.04663 A15 2.11501 0.00004 -0.00003 0.00001 -0.00002 2.11499 A16 2.09585 -0.00002 0.00001 0.00000 0.00000 2.09585 A17 2.06138 0.00001 0.00002 0.00000 0.00002 2.06140 A18 2.12593 0.00001 -0.00003 0.00000 -0.00003 2.12590 A19 2.11789 -0.00028 0.00002 -0.00002 0.00000 2.11789 A20 1.48745 -0.00023 -0.00019 -0.00008 -0.00027 1.48719 A21 2.14692 0.00018 0.00003 0.00005 0.00009 2.14701 A22 1.55908 -0.00022 0.00010 0.00004 0.00014 1.55922 A23 1.96569 0.00010 -0.00006 -0.00004 -0.00010 1.96560 A24 2.14693 -0.00013 0.00001 -0.00004 -0.00003 2.14690 A25 1.74952 -0.00052 -0.00003 0.00003 0.00000 1.74953 A26 2.12206 -0.00036 -0.00003 0.00000 -0.00002 2.12204 A27 1.47469 -0.00026 0.00009 -0.00004 0.00005 1.47474 A28 1.98668 0.00033 0.00002 0.00004 0.00006 1.98674 A29 0.84942 -0.00209 0.00016 0.00005 0.00021 0.84963 A30 2.14974 0.00080 -0.00002 -0.00003 -0.00005 2.14968 A31 2.59478 0.00071 -0.00004 -0.00004 -0.00008 2.59470 A32 2.27772 -0.00039 -0.00004 0.00001 -0.00003 2.27769 A33 3.63438 -0.00005 -0.00015 -0.00003 -0.00018 3.63420 A34 4.27922 -0.00034 -0.00003 -0.00002 -0.00006 4.27916 D1 0.01671 -0.00001 -0.00002 -0.00001 -0.00003 0.01669 D2 -3.12866 0.00007 0.00005 -0.00010 -0.00006 -3.12872 D3 -3.13071 -0.00004 -0.00007 0.00010 0.00002 -3.13068 D4 0.00711 0.00004 -0.00001 0.00000 -0.00001 0.00710 D5 -0.00245 -0.00006 0.00000 0.00007 0.00007 -0.00238 D6 3.13170 -0.00001 0.00000 0.00008 0.00008 3.13177 D7 -3.13842 -0.00003 0.00005 -0.00003 0.00002 -3.13840 D8 -0.00428 0.00002 0.00005 -0.00002 0.00003 -0.00425 D9 -0.00022 0.00011 0.00001 -0.00003 -0.00003 -0.00025 D10 -3.01866 0.00014 0.00003 0.00002 0.00006 -3.01860 D11 -3.13818 0.00004 -0.00006 0.00006 0.00000 -3.13818 D12 0.12656 0.00007 -0.00003 0.00012 0.00009 0.12665 D13 -0.02908 -0.00016 0.00003 0.00001 0.00004 -0.02904 D14 -3.03427 -0.00032 0.00006 0.00002 0.00008 -3.03419 D15 2.98786 -0.00018 0.00000 -0.00004 -0.00004 2.98782 D16 -0.01732 -0.00035 0.00003 -0.00004 0.00000 -0.01733 D17 -0.01184 -0.00015 -0.00013 -0.00007 -0.00020 -0.01204 D18 1.49425 -0.00051 -0.00012 -0.00007 -0.00019 1.49406 D19 -2.78496 -0.00017 -0.00009 -0.00005 -0.00013 -2.78510 D20 -3.02528 -0.00012 -0.00010 -0.00001 -0.00011 -3.02539 D21 -1.51918 -0.00049 -0.00009 -0.00001 -0.00010 -1.51928 D22 0.48479 -0.00014 -0.00006 0.00001 -0.00005 0.48474 D23 0.04421 0.00010 -0.00006 0.00006 0.00000 0.04421 D24 -3.11151 0.00002 -0.00002 -0.00006 -0.00008 -3.11159 D25 3.04954 0.00018 -0.00008 0.00004 -0.00004 3.04950 D26 -0.10618 0.00011 -0.00005 -0.00007 -0.00012 -0.10630 D27 -0.50284 -0.00004 -0.00009 0.00006 -0.00003 -0.50287 D28 1.06904 -0.00071 0.00000 0.00003 0.00003 1.06906 D29 2.90417 0.00064 -0.00009 0.00003 -0.00006 2.90411 D30 2.77792 -0.00019 -0.00006 0.00007 0.00001 2.77793 D31 -1.93339 -0.00086 0.00003 0.00004 0.00007 -1.93333 D32 -0.09826 0.00050 -0.00006 0.00004 -0.00002 -0.09828 D33 -0.02852 0.00001 0.00004 -0.00010 -0.00005 -0.02857 D34 3.12081 -0.00003 0.00004 -0.00010 -0.00006 3.12074 D35 3.12775 0.00009 0.00000 0.00002 0.00003 3.12778 D36 -0.00611 0.00004 0.00000 0.00002 0.00002 -0.00609 D37 1.89731 0.00065 0.00015 0.00014 0.00029 1.89759 D38 -2.26467 0.00041 0.00017 0.00012 0.00029 -2.26439 D39 -0.69130 0.00058 0.00008 0.00009 0.00017 -0.69113 D40 1.44846 0.00040 0.00010 0.00004 0.00015 1.44860 D41 -1.91675 -0.00119 0.00023 0.00010 0.00033 -1.91642 D42 1.74072 0.00105 -0.00042 -0.00025 -0.00067 1.74005 D43 1.48979 0.00016 -0.00053 -0.00031 -0.00083 1.48895 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001537 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-7.589495D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3564 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4446 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4581 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.451 -DE/DX = -0.0004 ! ! R7 R(3,10) 1.3786 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4527 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3832 -DE/DX = -0.0004 ! ! R10 R(5,6) 1.357 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0873 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0803 -DE/DX = 0.0 ! ! R14 R(10,15) 3.0893 -DE/DX = -0.0018 ! ! R15 R(10,17) 2.4 -DE/DX = -0.0072 ! ! R16 R(10,18) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0865 -DE/DX = 0.0 ! ! R18 R(11,16) 1.9524 -DE/DX = -0.0039 ! ! R19 R(11,19) 1.0849 -DE/DX = 0.0003 ! ! R20 R(15,17) 1.4247 -DE/DX = 0.0007 ! ! R21 R(16,17) 1.4641 -DE/DX = 0.0002 ! ! R22 R(16,19) 2.3499 -DE/DX = -0.0008 ! ! A1 A(2,1,6) 120.7804 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4124 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8063 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4881 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3327 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1789 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5871 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.44 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.5827 -DE/DX = -0.0001 ! ! A10 A(3,4,5) 118.466 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 120.5822 -DE/DX = -0.0006 ! ! A12 A(5,4,11) 120.4833 -DE/DX = 0.0005 ! ! A13 A(4,5,6) 121.5513 -DE/DX = -0.0001 ! ! A14 A(4,5,12) 117.2624 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.1812 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0834 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.1084 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8067 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3462 -DE/DX = -0.0003 ! ! A20 A(3,10,15) 85.2249 -DE/DX = -0.0002 ! ! A21 A(3,10,18) 123.0095 -DE/DX = 0.0002 ! ! A22 A(7,10,15) 89.3284 -DE/DX = -0.0002 ! ! A23 A(7,10,18) 112.6259 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 123.0101 -DE/DX = -0.0001 ! ! A25 A(4,11,16) 100.2403 -DE/DX = -0.0005 ! ! A26 A(4,11,19) 121.5851 -DE/DX = -0.0004 ! ! A27 A(14,11,16) 84.4934 -DE/DX = -0.0003 ! ! A28 A(14,11,19) 113.8283 -DE/DX = 0.0003 ! ! A29 A(10,15,17) 48.6681 -DE/DX = -0.0021 ! ! A30 A(11,16,17) 123.1709 -DE/DX = 0.0008 ! ! A31 A(17,16,19) 148.67 -DE/DX = 0.0007 ! ! A32 A(15,17,16) 130.5036 -DE/DX = -0.0004 ! ! A33 L(15,10,18,3,-1) 208.2344 -DE/DX = -0.0001 ! ! A34 L(15,10,18,3,-2) 245.1811 -DE/DX = -0.0003 ! ! D1 D(6,1,2,3) 0.9576 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2589 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) -179.3762 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4073 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1402 -DE/DX = -0.0001 ! ! D6 D(2,1,6,13) 179.433 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8181 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2449 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0126 -DE/DX = 0.0001 ! ! D10 D(1,2,3,10) -172.9563 -DE/DX = 0.0001 ! ! D11 D(9,2,3,4) -179.8047 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.2515 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -1.6661 -DE/DX = -0.0002 ! ! D14 D(2,3,4,11) -173.8508 -DE/DX = -0.0003 ! ! D15 D(10,3,4,5) 171.1921 -DE/DX = -0.0002 ! ! D16 D(10,3,4,11) -0.9926 -DE/DX = -0.0003 ! ! D17 D(2,3,10,7) -0.6786 -DE/DX = -0.0001 ! ! D18 D(2,3,10,15) 85.6144 -DE/DX = -0.0005 ! ! D19 D(2,3,10,18) -159.5667 -DE/DX = -0.0002 ! ! D20 D(4,3,10,7) -173.3357 -DE/DX = -0.0001 ! ! D21 D(4,3,10,15) -87.0426 -DE/DX = -0.0005 ! ! D22 D(4,3,10,18) 27.7762 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) 2.5329 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) -178.2764 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 174.7256 -DE/DX = 0.0002 ! ! D26 D(11,4,5,12) -6.0837 -DE/DX = 0.0001 ! ! D27 D(3,4,11,14) -28.8104 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 61.2513 -DE/DX = -0.0007 ! ! D29 D(3,4,11,19) 166.3967 -DE/DX = 0.0006 ! ! D30 D(5,4,11,14) 159.163 -DE/DX = -0.0002 ! ! D31 D(5,4,11,16) -110.7752 -DE/DX = -0.0009 ! ! D32 D(5,4,11,19) -5.6298 -DE/DX = 0.0005 ! ! D33 D(4,5,6,1) -1.634 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.809 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.2069 -DE/DX = 0.0001 ! ! D36 D(12,5,6,13) -0.3501 -DE/DX = 0.0 ! ! D37 D(3,10,15,17) 108.7078 -DE/DX = 0.0006 ! ! D38 D(7,10,15,17) -129.7562 -DE/DX = 0.0004 ! ! D39 D(4,11,16,17) -39.6085 -DE/DX = 0.0006 ! ! D40 D(14,11,16,17) 82.9905 -DE/DX = 0.0004 ! ! D41 D(10,15,17,16) -109.8217 -DE/DX = -0.0012 ! ! D42 D(11,16,17,15) 99.736 -DE/DX = 0.0011 ! ! D43 D(19,16,17,15) 85.3586 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135488 -1.083826 -0.013316 2 6 0 1.921716 -1.629695 -0.275205 3 6 0 0.769252 -0.800362 -0.607085 4 6 0 0.965026 0.636783 -0.647863 5 6 0 2.278043 1.166247 -0.322233 6 6 0 3.322130 0.348509 -0.034925 7 1 0 -0.640146 -2.422200 -0.590717 8 1 0 3.998562 -1.705524 0.224823 9 1 0 1.768093 -2.707587 -0.249679 10 6 0 -0.483986 -1.362019 -0.727331 11 6 0 -0.109462 1.488506 -0.830595 12 1 0 2.395688 2.250088 -0.330933 13 1 0 4.311203 0.739686 0.190706 14 1 0 -1.002963 1.204779 -1.379831 15 8 0 -0.666922 -0.977688 2.332468 16 8 0 -1.170275 1.052936 0.749526 17 16 0 -1.325172 -0.310698 1.259407 18 1 0 -1.291744 -0.889004 -1.267209 19 1 0 -0.026388 2.554929 -0.649628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356393 0.000000 3 C 2.456011 1.458119 0.000000 4 C 2.841488 2.488183 1.450991 0.000000 5 C 2.427647 2.818948 2.495023 1.452715 0.000000 6 C 1.444606 2.435608 2.857352 2.452496 1.356967 7 H 4.047228 2.700139 2.148727 3.455028 4.633018 8 H 1.090007 2.137537 3.455406 3.930690 3.392127 9 H 2.135940 1.089084 2.182414 3.462410 3.907928 10 C 3.699703 2.462412 1.378595 2.470053 3.766303 11 C 4.220727 3.762621 2.461912 1.383237 2.462207 12 H 3.429747 3.909024 3.467967 2.179447 1.090242 13 H 2.179248 3.397158 3.943810 3.451187 2.139813 14 H 4.922586 4.219974 2.785403 2.175172 3.447462 15 O 4.469037 3.731772 3.276433 3.761934 4.507407 16 O 4.866958 4.219833 3.006139 2.585612 3.612811 17 S 4.702664 3.825843 2.847837 3.127364 4.203107 18 H 4.605496 3.443693 2.165947 2.793676 4.226158 19 H 4.862396 4.631023 3.448598 2.159210 2.710356 6 7 8 9 10 6 C 0.000000 7 H 4.866761 0.000000 8 H 2.178091 4.764068 0.000000 9 H 3.435240 2.448953 2.490838 0.000000 10 C 4.229876 1.080292 4.595414 2.666564 0.000000 11 C 3.702500 3.953832 5.309575 4.633560 2.876878 12 H 2.135865 5.577996 4.304061 4.997902 4.636482 13 H 1.087287 5.926550 2.465352 4.306395 5.315430 14 H 4.609598 3.729518 6.005000 4.925708 2.698804 15 O 4.824509 3.260728 5.170943 3.948334 3.089263 16 O 4.614465 3.762161 5.882286 4.875854 2.912749 17 S 4.869011 2.889751 5.599826 4.194128 2.399999 18 H 4.933336 1.798030 5.556996 3.702056 1.080595 19 H 4.056935 5.015175 5.925905 5.574424 3.944353 11 12 13 14 15 11 C 0.000000 12 H 2.665603 0.000000 13 H 4.598485 2.494519 0.000000 14 H 1.086511 3.707247 5.560868 0.000000 15 O 4.049425 5.185733 5.684914 4.319404 0.000000 16 O 1.952391 3.913650 5.518787 2.141311 2.623452 17 S 3.013834 4.788695 5.832166 3.060403 1.424651 18 H 2.690906 4.932308 6.014247 2.116602 3.654578 19 H 1.084854 2.461899 4.776606 1.819286 4.667180 16 17 18 19 16 O 0.000000 17 S 1.464059 0.000000 18 H 2.802339 2.592169 0.000000 19 H 2.349914 3.680091 3.720646 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 -2.573583 -1.079452 -0.269356 2 6 0 -1.510198 -1.385320 0.515156 3 6 0 -0.521049 -0.379297 0.883413 4 6 0 -0.713020 0.967801 0.379578 5 6 0 -1.850070 1.227685 -0.486423 6 6 0 -2.750784 0.257954 -0.785915 7 1 0 0.811896 -1.767513 1.838997 8 1 0 -3.317686 -1.830125 -0.535654 9 1 0 -1.361406 -2.393365 0.899617 10 6 0 0.625029 -0.741061 1.558805 11 6 0 0.250151 1.939406 0.583618 12 1 0 -1.959363 2.239690 -0.876972 13 1 0 -3.613637 0.452760 -1.418154 14 1 0 0.919282 1.939006 1.439637 15 8 0 1.780391 -1.333987 -1.244251 16 8 0 1.759300 1.135370 -0.358626 17 16 0 2.063178 -0.295990 -0.310322 18 1 0 1.219384 -0.040158 2.127280 19 1 0 0.234294 2.878189 0.040163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615233 0.8086916 0.6967961 ********************************************************************** 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 -- -1.16812 -1.09731 -1.08275 -1.01226 -0.98565 Alpha occ. eigenvalues -- -0.89968 -0.84463 -0.77181 -0.75295 -0.71317 Alpha occ. eigenvalues -- -0.63071 -0.60841 -0.58791 -0.57103 -0.54734 Alpha occ. eigenvalues -- -0.53583 -0.52375 -0.51650 -0.50983 -0.49432 Alpha occ. eigenvalues -- -0.47748 -0.45445 -0.44538 -0.43176 -0.42776 Alpha occ. eigenvalues -- -0.39569 -0.37256 -0.34359 -0.30564 Alpha virt. eigenvalues -- -0.02940 -0.01583 0.01846 0.03278 0.04644 Alpha virt. eigenvalues -- 0.09441 0.10209 0.14557 0.14691 0.16494 Alpha virt. eigenvalues -- 0.17372 0.18360 0.18812 0.19566 0.20700 Alpha virt. eigenvalues -- 0.20991 0.21059 0.21626 0.21783 0.22607 Alpha virt. eigenvalues -- 0.22903 0.23045 0.23818 0.27484 0.28480 Alpha virt. eigenvalues -- 0.29032 0.29678 0.32654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053750 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250036 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793753 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.192314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222479 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.828142 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859488 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839318 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548221 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.045725 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860211 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855591 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.606161 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629009 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.819705 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830701 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.855344 Mulliken charges: 1 1 C -0.053750 2 C -0.250036 3 C 0.206247 4 C -0.192314 5 C -0.063147 6 C -0.222479 7 H 0.171858 8 H 0.140512 9 H 0.160682 10 C -0.548221 11 C -0.045725 12 H 0.139789 13 H 0.153093 14 H 0.144409 15 O -0.606161 16 O -0.629009 17 S 1.180295 18 H 0.169299 19 H 0.144656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086763 2 C -0.089354 3 C 0.206247 4 C -0.192314 5 C 0.076642 6 C -0.069385 10 C -0.207064 11 C 0.243341 15 O -0.606161 16 O -0.629009 17 S 1.180295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1421 Y= 1.6075 Z= 2.2616 Tot= 2.7783 N-N= 3.414899796103D+02 E-N=-6.115712354833D+02 KE=-3.440267024505D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,3.1354884391,-1.0838258477,-0.013315 7056|C,1.9217164218,-1.6296946031,-0.2752050186|C,0.7692520908,-0.8003 617417,-0.6070849912|C,0.9650257738,0.6367833052,-0.6478628268|C,2.278 0430815,1.1662467135,-0.3222328815|C,3.3221303594,0.3485092517,-0.0349 249355|H,-0.6401459125,-2.4221996249,-0.5907174894|H,3.9985618178,-1.7 055241112,0.2248231412|H,1.7680933035,-2.7075872508,-0.2496794182|C,-0 .4839857779,-1.3620194685,-0.7273307148|C,-0.1094616585,1.4885060286,- 0.830594576|H,2.3956875087,2.2500878903,-0.3309328917|H,4.3112032077,0 .7396855745,0.1907060124|H,-1.0029625008,1.2047785342,-1.3798311548|O, -0.6669220773,-0.9776882618,2.3324683646|O,-1.1702750355,1.0529356038, 0.7495263379|S,-1.3251724616,-0.3106980093,1.2594065285|H,-1.291744190 3,-0.8890037484,-1.2672087197|H,-0.0263881397,2.5549288155,-0.64962792 07||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005257|RMSD=5.120e-009|RM SF=1.966e-003|Dipole=-0.388111,0.2985295,-0.9772755|PG=C01 [X(C8H8O2S1 )]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 10 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:45:46 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.1354884391,-1.0838258477,-0.0133157056 C,0,1.9217164218,-1.6296946031,-0.2752050186 C,0,0.7692520908,-0.8003617417,-0.6070849912 C,0,0.9650257738,0.6367833052,-0.6478628268 C,0,2.2780430815,1.1662467135,-0.3222328815 C,0,3.3221303594,0.3485092517,-0.0349249355 H,0,-0.6401459125,-2.4221996249,-0.5907174894 H,0,3.9985618178,-1.7055241112,0.2248231412 H,0,1.7680933035,-2.7075872508,-0.2496794182 C,0,-0.4839857779,-1.3620194685,-0.7273307148 C,0,-0.1094616585,1.4885060286,-0.830594576 H,0,2.3956875087,2.2500878903,-0.3309328917 H,0,4.3112032077,0.7396855745,0.1907060124 H,0,-1.0029625008,1.2047785342,-1.3798311548 O,0,-0.6669220773,-0.9776882618,2.3324683646 O,0,-1.1702750355,1.0529356038,0.7495263379 S,0,-1.3251724616,-0.3106980093,1.2594065285 H,0,-1.2917441903,-0.8890037484,-1.2672087197 H,0,-0.0263881397,2.5549288155,-0.6496279207 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3564 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4446 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4581 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.451 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3786 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4527 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3832 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.357 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0803 calculate D2E/DX2 analytically ! ! R14 R(10,15) 3.0893 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R16 R(10,18) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0865 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.9524 frozen, calculate D2E/DX2 analyt! ! R19 R(11,19) 1.0849 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4247 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4641 calculate D2E/DX2 analytically ! ! R22 R(16,19) 2.3499 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7804 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4124 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8063 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4881 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3327 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1789 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5871 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.44 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5827 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.466 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5822 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4833 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5513 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2624 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.1812 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0834 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.1084 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8067 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3462 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 85.2249 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.0095 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 89.3284 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 112.6259 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.0101 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 100.2403 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 121.5851 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 84.4934 calculate D2E/DX2 analytically ! ! A28 A(14,11,19) 113.8283 calculate D2E/DX2 analytically ! ! A29 A(10,15,17) 48.6681 calculate D2E/DX2 analytically ! ! A30 A(11,16,17) 123.1709 calculate D2E/DX2 analytically ! ! A31 A(17,16,19) 148.67 calculate D2E/DX2 analytically ! ! A32 A(15,17,16) 130.5036 calculate D2E/DX2 analytically ! ! A33 L(15,10,18,3,-1) 208.2344 calculate D2E/DX2 analytically ! ! A34 L(15,10,18,3,-2) 245.1811 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9576 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2589 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.3762 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4073 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1402 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.433 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8181 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2449 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0126 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -172.9563 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8047 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.2515 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6661 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.8508 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.1921 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.9926 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.6786 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 85.6144 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -159.5667 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -173.3357 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -87.0426 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 27.7762 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 2.5329 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.2764 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 174.7256 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.0837 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.8104 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 61.2513 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 166.3967 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 159.163 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -110.7752 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -5.6298 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.634 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.809 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.2069 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.3501 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,17) 108.7078 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,17) -129.7562 calculate D2E/DX2 analytically ! ! D39 D(4,11,16,17) -39.6085 calculate D2E/DX2 analytically ! ! D40 D(14,11,16,17) 82.9905 calculate D2E/DX2 analytically ! ! D41 D(10,15,17,16) -109.8217 calculate D2E/DX2 analytically ! ! D42 D(11,16,17,15) 99.736 calculate D2E/DX2 analytically ! ! D43 D(19,16,17,15) 85.3586 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 3.135488 -1.083826 -0.013316 2 6 0 1.921716 -1.629695 -0.275205 3 6 0 0.769252 -0.800362 -0.607085 4 6 0 0.965026 0.636783 -0.647863 5 6 0 2.278043 1.166247 -0.322233 6 6 0 3.322130 0.348509 -0.034925 7 1 0 -0.640146 -2.422200 -0.590717 8 1 0 3.998562 -1.705524 0.224823 9 1 0 1.768093 -2.707587 -0.249679 10 6 0 -0.483986 -1.362019 -0.727331 11 6 0 -0.109462 1.488506 -0.830595 12 1 0 2.395688 2.250088 -0.330933 13 1 0 4.311203 0.739686 0.190706 14 1 0 -1.002963 1.204779 -1.379831 15 8 0 -0.666922 -0.977688 2.332468 16 8 0 -1.170275 1.052936 0.749526 17 16 0 -1.325172 -0.310698 1.259407 18 1 0 -1.291744 -0.889004 -1.267209 19 1 0 -0.026388 2.554929 -0.649628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356393 0.000000 3 C 2.456011 1.458119 0.000000 4 C 2.841488 2.488183 1.450991 0.000000 5 C 2.427647 2.818948 2.495023 1.452715 0.000000 6 C 1.444606 2.435608 2.857352 2.452496 1.356967 7 H 4.047228 2.700139 2.148727 3.455028 4.633018 8 H 1.090007 2.137537 3.455406 3.930690 3.392127 9 H 2.135940 1.089084 2.182414 3.462410 3.907928 10 C 3.699703 2.462412 1.378595 2.470053 3.766303 11 C 4.220727 3.762621 2.461912 1.383237 2.462207 12 H 3.429747 3.909024 3.467967 2.179447 1.090242 13 H 2.179248 3.397158 3.943810 3.451187 2.139813 14 H 4.922586 4.219974 2.785403 2.175172 3.447462 15 O 4.469037 3.731772 3.276433 3.761934 4.507407 16 O 4.866958 4.219833 3.006139 2.585612 3.612811 17 S 4.702664 3.825843 2.847837 3.127364 4.203107 18 H 4.605496 3.443693 2.165947 2.793676 4.226158 19 H 4.862396 4.631023 3.448598 2.159210 2.710356 6 7 8 9 10 6 C 0.000000 7 H 4.866761 0.000000 8 H 2.178091 4.764068 0.000000 9 H 3.435240 2.448953 2.490838 0.000000 10 C 4.229876 1.080292 4.595414 2.666564 0.000000 11 C 3.702500 3.953832 5.309575 4.633560 2.876878 12 H 2.135865 5.577996 4.304061 4.997902 4.636482 13 H 1.087287 5.926550 2.465352 4.306395 5.315430 14 H 4.609598 3.729518 6.005000 4.925708 2.698804 15 O 4.824509 3.260728 5.170943 3.948334 3.089263 16 O 4.614465 3.762161 5.882286 4.875854 2.912749 17 S 4.869011 2.889751 5.599826 4.194128 2.399999 18 H 4.933336 1.798030 5.556996 3.702056 1.080595 19 H 4.056935 5.015175 5.925905 5.574424 3.944353 11 12 13 14 15 11 C 0.000000 12 H 2.665603 0.000000 13 H 4.598485 2.494519 0.000000 14 H 1.086511 3.707247 5.560868 0.000000 15 O 4.049425 5.185733 5.684914 4.319404 0.000000 16 O 1.952391 3.913650 5.518787 2.141311 2.623452 17 S 3.013834 4.788695 5.832166 3.060403 1.424651 18 H 2.690906 4.932308 6.014247 2.116602 3.654578 19 H 1.084854 2.461899 4.776606 1.819286 4.667180 16 17 18 19 16 O 0.000000 17 S 1.464059 0.000000 18 H 2.802339 2.592169 0.000000 19 H 2.349914 3.680091 3.720646 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 -2.573583 -1.079452 -0.269356 2 6 0 -1.510198 -1.385320 0.515156 3 6 0 -0.521049 -0.379297 0.883413 4 6 0 -0.713020 0.967801 0.379578 5 6 0 -1.850070 1.227685 -0.486423 6 6 0 -2.750784 0.257954 -0.785915 7 1 0 0.811896 -1.767513 1.838997 8 1 0 -3.317686 -1.830125 -0.535654 9 1 0 -1.361406 -2.393365 0.899617 10 6 0 0.625029 -0.741061 1.558805 11 6 0 0.250151 1.939406 0.583618 12 1 0 -1.959363 2.239690 -0.876972 13 1 0 -3.613637 0.452760 -1.418154 14 1 0 0.919282 1.939006 1.439637 15 8 0 1.780391 -1.333987 -1.244251 16 8 0 1.759300 1.135370 -0.358626 17 16 0 2.063178 -0.295990 -0.310322 18 1 0 1.219384 -0.040158 2.127280 19 1 0 0.234294 2.878189 0.040163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615233 0.8086916 0.6967961 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4899796103 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\tw2115\transition\day 3\excercise 3 endo\optimise to min\optimisisation of ts to minimum2.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) = -0.525697313066E-02 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9998 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=3.00D-01 Max=4.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.40D-02 Max=7.67D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.63D-02 Max=2.75D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.12D-03 Max=9.66D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.56D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.60D-04 Max=3.82D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.32D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.76D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.03D-05 Max=1.18D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.39D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=5.85D-07 Max=5.59D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.18D-07 Max=7.84D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.33D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.93D-09 Max=4.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 107.62 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 -- -1.16812 -1.09731 -1.08275 -1.01226 -0.98565 Alpha occ. eigenvalues -- -0.89968 -0.84463 -0.77181 -0.75295 -0.71317 Alpha occ. eigenvalues -- -0.63071 -0.60841 -0.58791 -0.57103 -0.54734 Alpha occ. eigenvalues -- -0.53583 -0.52375 -0.51650 -0.50983 -0.49432 Alpha occ. eigenvalues -- -0.47748 -0.45445 -0.44538 -0.43176 -0.42776 Alpha occ. eigenvalues -- -0.39569 -0.37256 -0.34359 -0.30564 Alpha virt. eigenvalues -- -0.02940 -0.01583 0.01846 0.03278 0.04644 Alpha virt. eigenvalues -- 0.09441 0.10209 0.14557 0.14691 0.16494 Alpha virt. eigenvalues -- 0.17372 0.18360 0.18812 0.19566 0.20700 Alpha virt. eigenvalues -- 0.20991 0.21059 0.21626 0.21783 0.22607 Alpha virt. eigenvalues -- 0.22903 0.23045 0.23818 0.27484 0.28480 Alpha virt. eigenvalues -- 0.29032 0.29678 0.32654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.053750 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250036 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793753 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.192314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222479 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 0.828142 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859488 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839318 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548221 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.045725 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860211 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855591 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.606161 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629009 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.819705 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830701 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.855344 Mulliken charges: 1 1 C -0.053750 2 C -0.250036 3 C 0.206247 4 C -0.192314 5 C -0.063147 6 C -0.222479 7 H 0.171858 8 H 0.140512 9 H 0.160682 10 C -0.548221 11 C -0.045725 12 H 0.139789 13 H 0.153093 14 H 0.144409 15 O -0.606161 16 O -0.629009 17 S 1.180295 18 H 0.169299 19 H 0.144656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086763 2 C -0.089354 3 C 0.206247 4 C -0.192314 5 C 0.076642 6 C -0.069385 10 C -0.207064 11 C 0.243341 15 O -0.606161 16 O -0.629009 17 S 1.180295 APT charges: 1 1 C 0.112355 2 C -0.387761 3 C 0.452293 4 C -0.476800 5 C 0.047936 6 C -0.432150 7 H 0.216662 8 H 0.169181 9 H 0.181287 10 C -0.836377 11 C 0.178332 12 H 0.155369 13 H 0.195574 14 H 0.119943 15 O -0.591634 16 O -0.583165 17 S 1.122238 18 H 0.182607 19 H 0.174094 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.281536 2 C -0.206474 3 C 0.452293 4 C -0.476800 5 C 0.203304 6 C -0.236576 10 C -0.437107 11 C 0.472368 15 O -0.591634 16 O -0.583165 17 S 1.122238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1421 Y= 1.6075 Z= 2.2616 Tot= 2.7783 N-N= 3.414899796103D+02 E-N=-6.115712354839D+02 KE=-3.440267024466D+01 Exact polarizability: 134.073 1.624 122.508 14.027 -3.292 66.269 Approx polarizability: 103.352 3.550 122.216 16.276 2.097 56.295 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 --- -487.9747 -0.0937 -0.0345 -0.0065 8.5996 23.7643 Low frequencies --- 30.8339 68.3969 88.2797 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 57.7660600 13.8340080 46.9939148 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 -- -487.9746 68.1441 88.0582 Red. masses -- 8.6428 7.8441 5.0500 Frc consts -- 1.2126 0.0215 0.0231 IR Inten -- 32.8569 1.8723 0.3343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.14 0.07 0.03 -0.20 0.04 0.19 2 6 0.02 0.03 0.02 -0.04 0.00 -0.13 -0.20 0.02 0.19 3 6 -0.02 0.02 -0.08 -0.03 -0.02 -0.10 -0.06 -0.04 0.01 4 6 0.00 -0.09 -0.05 -0.06 0.00 -0.02 0.01 -0.06 -0.07 5 6 0.04 0.00 0.04 -0.16 0.08 0.14 0.08 -0.08 -0.16 6 6 0.00 -0.02 0.02 -0.21 0.12 0.18 -0.03 -0.02 -0.03 7 1 0.16 0.02 -0.24 -0.03 -0.05 -0.16 -0.09 -0.08 -0.01 8 1 0.01 0.00 0.01 -0.16 0.09 0.03 -0.32 0.10 0.35 9 1 0.01 0.03 0.01 0.01 -0.04 -0.26 -0.31 0.06 0.34 10 6 0.24 0.02 -0.26 -0.03 -0.04 -0.11 -0.06 -0.08 -0.03 11 6 0.39 -0.19 -0.26 -0.03 -0.02 -0.07 0.00 -0.06 -0.02 12 1 0.03 -0.01 0.04 -0.20 0.11 0.23 0.20 -0.13 -0.33 13 1 0.01 0.03 0.02 -0.30 0.18 0.32 0.01 -0.02 -0.08 14 1 -0.13 0.07 0.17 0.03 -0.05 -0.11 -0.09 -0.04 0.06 15 8 -0.03 0.03 0.01 0.45 -0.16 0.13 0.16 0.14 -0.17 16 8 -0.32 0.15 0.18 -0.07 -0.03 -0.13 0.07 0.03 0.12 17 16 -0.08 -0.01 0.13 0.10 0.02 0.03 0.07 0.03 -0.01 18 1 -0.09 -0.01 0.12 -0.07 -0.06 -0.05 0.01 -0.10 -0.08 19 1 0.33 -0.20 -0.31 -0.05 -0.01 -0.05 0.04 -0.06 -0.03 4 5 6 A A A Frequencies -- 130.9590 181.4688 212.8375 Red. masses -- 7.0123 8.3962 4.7390 Frc consts -- 0.0709 0.1629 0.1265 IR Inten -- 5.1917 1.9999 42.8472 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.05 0.14 -0.05 -0.08 0.01 -0.01 -0.07 2 6 -0.09 0.03 0.14 0.07 0.06 0.05 0.00 -0.06 -0.08 3 6 -0.04 -0.01 0.15 -0.03 0.14 0.10 -0.05 -0.05 0.07 4 6 0.02 -0.01 0.15 -0.08 0.11 0.06 0.08 -0.08 -0.05 5 6 0.15 0.01 0.00 -0.12 0.05 0.10 0.03 -0.01 0.05 6 6 0.21 0.01 -0.17 0.01 -0.04 -0.01 -0.04 0.04 0.09 7 1 -0.04 -0.09 0.04 -0.05 0.19 0.21 -0.25 0.02 0.46 8 1 0.05 0.06 -0.11 0.27 -0.13 -0.21 0.05 -0.02 -0.18 9 1 -0.23 0.06 0.27 0.12 0.08 0.08 0.03 -0.10 -0.19 10 6 -0.03 -0.07 0.09 -0.02 0.16 0.10 -0.22 -0.01 0.34 11 6 0.07 -0.04 0.16 -0.03 0.10 -0.09 0.19 -0.14 -0.18 12 1 0.22 0.01 -0.02 -0.25 0.08 0.19 0.03 0.01 0.10 13 1 0.34 0.00 -0.36 0.01 -0.10 -0.03 -0.12 0.12 0.23 14 1 0.07 -0.09 0.15 -0.03 0.20 -0.08 0.09 -0.03 -0.11 15 8 0.21 -0.13 0.03 0.28 0.08 -0.38 -0.01 0.09 -0.04 16 8 -0.30 0.02 -0.17 -0.05 -0.16 0.15 -0.01 0.05 -0.06 17 16 -0.10 0.07 -0.11 -0.09 -0.18 0.03 0.02 0.06 -0.03 18 1 0.07 -0.12 0.03 0.00 0.21 0.03 -0.17 0.04 0.21 19 1 0.05 0.00 0.23 0.01 0.02 -0.22 0.18 -0.17 -0.25 7 8 9 A A A Frequencies -- 252.0481 290.2522 314.6808 Red. masses -- 4.1338 12.3792 7.6575 Frc consts -- 0.1547 0.6145 0.4468 IR Inten -- 2.1435 90.4474 26.2025 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.13 0.03 -0.04 -0.06 0.03 -0.06 -0.03 2 6 -0.15 0.04 0.16 -0.02 0.02 0.02 -0.04 -0.01 0.06 3 6 -0.10 0.01 0.10 -0.05 0.06 0.02 0.00 -0.01 0.01 4 6 -0.09 0.01 0.10 -0.04 0.02 -0.06 0.09 0.00 0.00 5 6 -0.14 0.04 0.17 -0.08 0.01 0.01 0.00 -0.02 0.09 6 6 0.03 -0.04 -0.11 -0.05 -0.03 0.01 0.04 -0.03 0.02 7 1 0.01 -0.06 -0.18 -0.03 0.16 0.15 -0.09 -0.29 -0.29 8 1 0.14 -0.09 -0.29 0.11 -0.09 -0.14 0.06 -0.06 -0.09 9 1 -0.28 0.09 0.34 0.00 0.04 0.06 -0.09 0.02 0.16 10 6 0.00 -0.04 -0.09 -0.05 0.12 0.04 -0.01 -0.21 -0.08 11 6 0.03 -0.05 -0.11 0.06 -0.04 -0.02 0.03 0.08 -0.15 12 1 -0.27 0.10 0.38 -0.16 0.02 0.08 -0.10 0.01 0.19 13 1 0.12 -0.06 -0.23 -0.10 -0.03 0.08 0.04 -0.01 0.03 14 1 0.08 0.00 -0.15 -0.23 0.02 0.22 0.13 0.23 -0.24 15 8 -0.08 0.04 0.02 0.03 -0.33 0.16 0.13 -0.05 0.05 16 8 0.07 0.00 -0.06 0.08 0.08 0.55 0.36 0.16 -0.02 17 16 0.15 0.01 0.00 0.03 0.07 -0.35 -0.29 0.06 0.03 18 1 0.05 -0.09 -0.08 0.06 0.20 -0.18 0.07 -0.38 0.04 19 1 0.04 -0.11 -0.21 0.19 -0.07 -0.08 -0.08 0.02 -0.27 10 11 12 A A A Frequencies -- 357.1000 422.6646 441.8973 Red. masses -- 2.9105 2.6915 2.5124 Frc consts -- 0.2187 0.2833 0.2891 IR Inten -- 23.2137 5.4230 5.0674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.05 -0.10 0.00 -0.11 0.00 0.15 2 6 -0.05 -0.03 0.02 0.05 0.06 0.04 0.08 -0.03 -0.12 3 6 -0.06 -0.01 -0.04 -0.04 0.16 -0.03 0.00 0.03 -0.07 4 6 -0.03 -0.01 -0.04 0.01 0.15 -0.08 -0.05 0.08 0.09 5 6 -0.05 0.01 0.01 -0.04 0.00 -0.07 -0.07 0.01 0.09 6 6 -0.01 -0.03 -0.01 -0.03 -0.08 0.07 0.10 -0.08 -0.12 7 1 0.17 0.30 0.15 -0.37 -0.21 -0.22 -0.09 -0.02 -0.04 8 1 -0.02 -0.03 -0.04 0.16 -0.18 -0.06 -0.32 0.09 0.49 9 1 -0.06 -0.01 0.08 0.15 0.09 0.11 0.19 -0.04 -0.20 10 6 0.02 0.22 -0.03 -0.13 -0.11 -0.04 -0.08 0.00 0.03 11 6 0.10 -0.17 0.15 0.12 0.01 0.09 0.08 -0.01 -0.03 12 1 -0.09 0.02 0.06 -0.13 -0.05 -0.16 -0.13 0.02 0.11 13 1 -0.02 -0.03 -0.01 -0.12 -0.12 0.18 0.31 -0.18 -0.45 14 1 0.07 -0.48 0.18 0.04 -0.25 0.16 0.11 -0.03 -0.05 15 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.13 0.04 -0.08 -0.03 -0.01 -0.02 0.02 0.01 0.01 17 16 -0.05 0.00 0.02 0.02 0.00 0.01 0.00 0.00 -0.01 18 1 -0.11 0.41 -0.11 0.04 -0.37 0.08 -0.13 -0.04 0.12 19 1 0.24 -0.04 0.39 0.31 0.10 0.26 0.11 -0.02 -0.04 13 14 15 A A A Frequencies -- 454.3734 498.8259 560.2835 Red. masses -- 2.9894 4.8992 6.7131 Frc consts -- 0.3636 0.7182 1.2416 IR Inten -- 10.1531 2.0835 1.9333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 0.10 0.17 0.05 -0.24 -0.07 -0.15 2 6 0.01 -0.03 -0.08 0.14 0.15 0.00 -0.10 0.31 -0.14 3 6 -0.16 0.05 0.19 0.13 0.04 0.16 0.15 0.05 0.04 4 6 -0.11 0.06 0.21 -0.18 -0.08 -0.03 0.16 0.03 0.07 5 6 0.10 -0.07 -0.09 -0.15 0.03 -0.11 0.01 -0.34 0.10 6 6 -0.04 0.01 0.07 -0.16 0.06 -0.15 -0.22 -0.10 -0.11 7 1 0.14 0.02 -0.27 0.02 -0.19 -0.07 0.11 0.03 0.15 8 1 0.06 -0.06 -0.17 0.16 0.05 0.17 -0.10 -0.23 -0.02 9 1 0.24 -0.12 -0.41 0.12 0.08 -0.15 -0.13 0.31 -0.06 10 6 0.01 0.05 -0.08 0.13 -0.11 0.12 0.13 0.01 0.10 11 6 0.03 -0.02 -0.02 -0.06 -0.22 -0.02 0.11 0.11 0.08 12 1 0.34 -0.18 -0.46 -0.03 0.04 -0.10 -0.01 -0.31 0.12 13 1 -0.02 0.04 0.05 -0.15 -0.11 -0.20 -0.16 0.16 -0.10 14 1 0.02 0.10 -0.01 -0.13 -0.39 0.04 0.14 0.12 0.07 15 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 16 8 0.06 0.02 -0.03 0.06 0.03 -0.01 0.00 0.01 -0.01 17 16 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 18 1 -0.02 0.02 -0.01 0.24 -0.31 0.22 0.13 0.02 0.10 19 1 0.10 -0.13 -0.22 0.11 -0.18 0.06 0.05 0.13 0.12 16 17 18 A A A Frequencies -- 707.1034 720.3914 768.7840 Red. masses -- 1.5662 1.6239 1.1019 Frc consts -- 0.4614 0.4965 0.3837 IR Inten -- 0.9898 26.1980 19.6849 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.04 0.02 0.00 -0.01 -0.01 0.01 0.01 2 6 0.00 0.01 0.01 -0.01 0.01 0.02 -0.02 0.00 0.03 3 6 0.07 -0.03 -0.13 0.08 -0.02 -0.12 0.00 0.00 0.00 4 6 -0.08 0.03 0.10 -0.09 0.05 0.13 0.02 0.00 -0.02 5 6 0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.02 0.00 0.02 6 6 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.02 0.01 0.02 7 1 0.25 -0.04 -0.37 -0.33 0.07 0.59 0.11 -0.02 -0.15 8 1 -0.03 0.02 0.07 0.09 -0.04 -0.11 0.12 -0.05 -0.18 9 1 -0.24 0.12 0.40 -0.06 0.04 0.11 0.07 -0.04 -0.12 10 6 -0.02 0.02 0.06 0.00 -0.04 -0.02 0.00 0.01 0.01 11 6 0.00 -0.02 0.00 0.03 -0.03 -0.03 0.02 0.00 -0.05 12 1 0.08 -0.04 -0.14 0.19 -0.09 -0.31 0.12 -0.06 -0.19 13 1 -0.10 0.04 0.15 0.04 -0.04 -0.07 0.13 -0.06 -0.21 14 1 0.01 0.04 -0.01 0.15 -0.03 -0.13 0.39 -0.23 -0.33 15 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.03 17 16 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.43 0.00 0.50 0.28 0.06 -0.42 -0.13 0.00 0.15 19 1 0.02 -0.07 -0.10 -0.05 -0.01 0.00 -0.39 0.27 0.44 19 20 21 A A A Frequencies -- 811.0999 822.9546 834.1227 Red. masses -- 1.4895 4.8981 2.5861 Frc consts -- 0.5773 1.9545 1.0601 IR Inten -- 5.6847 11.2245 94.2080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 -0.22 -0.22 -0.06 -0.02 -0.04 -0.03 2 6 -0.02 0.02 0.05 -0.09 0.15 -0.08 0.02 0.08 -0.04 3 6 0.01 -0.01 -0.06 0.12 0.02 0.03 -0.04 0.06 0.02 4 6 0.01 -0.03 -0.03 -0.08 -0.01 -0.06 -0.06 -0.06 0.02 5 6 -0.02 0.00 0.06 0.00 0.21 -0.03 0.06 0.01 -0.01 6 6 -0.03 0.01 0.04 0.22 -0.05 0.19 0.09 -0.03 0.02 7 1 -0.07 -0.01 0.06 0.17 -0.05 -0.07 -0.38 -0.01 0.20 8 1 0.27 -0.11 -0.37 -0.14 -0.17 -0.29 -0.17 0.03 0.24 9 1 0.15 -0.06 -0.21 0.05 0.17 -0.06 0.01 0.12 0.08 10 6 -0.01 -0.01 0.01 0.13 -0.01 0.09 0.00 0.02 -0.01 11 6 -0.02 0.03 0.04 -0.09 -0.09 -0.05 -0.06 -0.05 -0.02 12 1 0.15 -0.07 -0.19 -0.02 0.11 -0.24 -0.04 0.06 0.14 13 1 0.28 -0.13 -0.43 0.37 -0.03 -0.05 -0.11 0.13 0.33 14 1 -0.33 0.19 0.27 -0.18 -0.25 0.03 -0.03 0.02 -0.04 15 8 -0.01 -0.05 -0.04 0.01 0.04 0.03 -0.02 -0.11 -0.08 16 8 0.01 0.09 -0.03 0.00 -0.08 0.01 0.01 0.21 -0.02 17 16 0.02 -0.03 0.01 -0.02 0.03 -0.01 0.04 -0.06 0.02 18 1 -0.19 0.00 0.19 0.22 -0.11 0.11 0.01 -0.12 0.13 19 1 0.10 -0.07 -0.14 0.20 -0.13 -0.11 -0.54 0.13 0.29 22 23 24 A A A Frequencies -- 880.1755 895.9695 948.7109 Red. masses -- 3.8281 1.4971 1.5008 Frc consts -- 1.7473 0.7081 0.7959 IR Inten -- 11.1718 2.6873 3.9106 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.03 0.04 -0.01 -0.05 -0.04 -0.02 0.02 2 6 0.08 0.19 0.00 0.06 -0.05 -0.09 -0.01 -0.07 -0.02 3 6 -0.03 0.10 -0.09 -0.04 0.02 0.07 0.02 0.02 -0.01 4 6 0.01 -0.14 0.00 0.03 -0.02 -0.05 0.02 -0.01 0.00 5 6 0.11 -0.13 0.12 -0.04 0.01 0.08 -0.02 0.04 -0.08 6 6 0.04 0.00 0.05 -0.04 0.02 0.06 -0.05 0.02 0.01 7 1 -0.39 0.01 -0.26 -0.06 -0.01 -0.07 -0.27 -0.06 -0.18 8 1 0.21 -0.10 0.02 -0.20 0.10 0.27 0.04 -0.02 -0.19 9 1 0.19 0.22 0.06 -0.35 0.13 0.51 -0.10 -0.03 0.11 10 6 -0.14 0.11 -0.10 0.00 0.02 0.00 0.04 0.09 0.03 11 6 -0.10 -0.17 0.01 -0.01 0.01 -0.01 0.06 -0.04 0.09 12 1 0.22 -0.08 0.19 0.28 -0.13 -0.36 -0.17 0.10 0.14 13 1 0.18 0.12 -0.10 0.22 -0.07 -0.32 0.04 -0.11 -0.16 14 1 -0.01 0.03 -0.08 -0.09 -0.04 0.06 0.27 0.45 -0.12 15 8 0.01 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 16 -0.02 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.06 -0.03 0.16 -0.07 -0.07 0.33 -0.29 0.13 19 1 -0.29 -0.29 -0.22 0.05 0.04 0.04 -0.34 -0.17 -0.20 25 26 27 A A A Frequencies -- 960.2496 962.8487 984.5569 Red. masses -- 1.5266 1.5427 1.6751 Frc consts -- 0.8294 0.8426 0.9567 IR Inten -- 1.7748 4.0108 1.9573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.03 -0.04 -0.04 0.08 -0.04 -0.13 2 6 0.06 0.06 -0.07 0.00 0.08 0.02 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.03 -0.02 0.00 0.02 0.01 0.00 -0.02 4 6 -0.01 0.01 0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 5 6 0.05 -0.01 -0.10 -0.08 0.08 0.01 0.05 -0.03 -0.06 6 6 -0.03 0.01 0.08 0.01 -0.02 -0.02 -0.07 0.03 0.10 7 1 0.32 0.06 0.16 0.25 0.05 0.15 -0.11 0.00 0.04 8 1 0.17 -0.12 -0.11 -0.11 -0.02 0.32 -0.36 0.18 0.50 9 1 -0.14 0.16 0.30 0.17 0.03 -0.13 0.20 -0.11 -0.33 10 6 -0.03 -0.09 -0.02 -0.02 -0.07 -0.02 0.02 0.01 0.00 11 6 0.00 -0.01 0.01 0.05 -0.04 0.09 -0.01 0.01 -0.01 12 1 -0.32 0.14 0.38 0.12 -0.05 -0.36 -0.16 0.07 0.25 13 1 0.21 -0.16 -0.31 -0.10 -0.11 0.10 0.27 -0.09 -0.39 14 1 0.08 0.03 -0.05 0.20 0.43 -0.08 -0.01 -0.06 0.00 15 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.29 -0.21 -0.27 0.23 -0.08 -0.02 -0.06 0.12 19 1 -0.07 -0.01 0.00 -0.30 -0.18 -0.20 0.04 0.02 0.02 28 29 30 A A A Frequencies -- 1018.4216 1073.4801 1109.4668 Red. masses -- 1.3512 1.3316 1.7708 Frc consts -- 0.8257 0.9041 1.2843 IR Inten -- 123.3888 8.5819 5.9071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.05 0.16 -0.02 2 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.03 3 6 -0.03 0.01 0.05 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.02 0.03 -0.02 5 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.12 0.09 7 1 -0.41 0.05 0.53 -0.06 0.00 0.03 -0.05 -0.01 -0.04 8 1 0.01 0.00 -0.06 0.00 0.00 0.00 -0.05 0.26 -0.11 9 1 -0.10 0.01 0.10 0.00 0.00 -0.01 -0.52 -0.12 -0.31 10 6 0.09 -0.01 -0.08 0.00 0.01 -0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.01 -0.08 0.02 0.06 0.01 0.00 0.01 12 1 -0.02 0.01 0.00 0.03 -0.02 -0.01 -0.47 -0.22 -0.27 13 1 -0.01 -0.01 0.01 0.01 0.04 0.00 0.01 -0.32 0.10 14 1 0.02 -0.01 -0.01 0.54 -0.32 -0.42 0.03 0.04 -0.01 15 8 0.01 0.03 0.03 -0.01 -0.06 -0.05 0.00 0.01 0.01 16 8 0.02 -0.06 0.00 -0.03 0.05 0.02 0.00 0.00 0.00 17 16 0.00 0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 18 1 -0.46 -0.05 0.54 -0.03 -0.01 0.05 0.05 -0.03 0.00 19 1 0.02 0.02 0.01 0.43 -0.24 -0.40 -0.04 -0.02 -0.03 31 32 33 A A A Frequencies -- 1168.3756 1177.3355 1194.5056 Red. masses -- 1.4027 7.3266 1.0604 Frc consts -- 1.1282 5.9835 0.8915 IR Inten -- 11.0511 209.6407 2.0299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.00 0.03 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 -0.02 -0.04 -0.01 -0.01 -0.04 0.00 4 6 -0.04 0.05 -0.05 0.00 -0.05 0.00 -0.02 0.03 -0.02 5 6 0.00 -0.07 0.03 0.01 0.05 -0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.17 0.02 0.08 -0.06 -0.02 -0.13 -0.02 -0.01 0.00 8 1 -0.29 0.41 -0.31 0.19 -0.28 0.21 0.31 -0.43 0.33 9 1 0.28 0.05 0.17 -0.15 -0.04 -0.12 -0.23 -0.10 -0.12 10 6 0.01 -0.04 0.01 -0.01 0.03 0.02 0.01 0.01 0.00 11 6 -0.01 -0.04 0.03 -0.05 0.08 0.04 0.01 0.00 0.01 12 1 -0.28 -0.15 -0.14 0.23 0.11 0.12 -0.25 -0.07 -0.15 13 1 0.16 0.53 -0.05 -0.07 -0.25 0.02 0.18 0.63 -0.07 14 1 0.05 0.03 -0.03 0.31 -0.21 -0.23 0.01 0.05 0.00 15 8 0.01 0.04 0.03 0.08 0.31 0.28 0.00 0.00 0.00 16 8 0.00 0.02 0.00 -0.04 0.21 -0.01 0.00 0.00 0.00 17 16 0.00 -0.03 -0.02 -0.01 -0.26 -0.14 0.00 0.00 0.00 18 1 -0.04 0.04 -0.01 0.03 -0.04 0.02 0.03 -0.03 0.02 19 1 -0.14 -0.09 -0.09 0.27 -0.05 -0.17 -0.03 0.00 0.00 34 35 36 A A A Frequencies -- 1274.3641 1310.0250 1319.1678 Red. masses -- 1.3113 1.1605 1.1957 Frc consts -- 1.2547 1.1735 1.2260 IR Inten -- 1.3170 19.8781 32.2137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.04 -0.01 0.01 0.03 0.00 2 6 -0.01 0.03 -0.02 -0.03 -0.03 -0.01 0.01 0.03 0.00 3 6 -0.05 -0.10 -0.01 -0.04 0.03 -0.03 -0.04 -0.05 -0.02 4 6 0.05 -0.06 0.05 -0.02 0.05 -0.03 -0.06 -0.02 -0.03 5 6 0.01 0.03 0.00 0.03 -0.02 0.03 -0.02 -0.01 -0.01 6 6 0.00 0.02 -0.01 0.01 0.01 0.00 0.01 -0.05 0.03 7 1 -0.06 0.01 -0.01 0.51 0.20 0.35 0.20 0.09 0.15 8 1 0.06 -0.06 0.06 0.13 -0.15 0.13 -0.03 0.08 -0.04 9 1 0.58 0.23 0.31 0.05 0.01 0.03 0.11 0.06 0.05 10 6 0.00 0.03 0.00 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 0.00 0.03 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.00 12 1 -0.54 -0.15 -0.31 0.08 0.00 0.05 0.22 0.06 0.13 13 1 -0.04 -0.11 0.00 -0.05 -0.19 0.03 0.07 0.15 0.00 14 1 -0.01 -0.07 0.01 -0.06 -0.22 0.05 0.17 0.55 -0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.12 0.06 0.26 -0.44 0.23 0.15 -0.25 0.12 19 1 0.10 0.04 0.03 -0.25 -0.10 -0.17 0.44 0.19 0.33 37 38 39 A A A Frequencies -- 1363.4293 1381.0062 1454.8514 Red. masses -- 2.0221 2.0009 6.3113 Frc consts -- 2.2147 2.2483 7.8706 IR Inten -- 6.6203 20.1343 11.5341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.01 0.14 -0.05 0.04 0.18 -0.03 2 6 -0.08 -0.11 -0.03 -0.05 -0.02 -0.03 -0.20 -0.15 -0.09 3 6 0.05 0.11 0.01 -0.05 -0.08 0.00 0.14 0.31 0.00 4 6 -0.05 0.06 -0.06 -0.09 0.06 -0.07 0.22 -0.21 0.21 5 6 0.09 -0.05 0.08 -0.03 -0.02 -0.01 -0.23 0.02 -0.16 6 6 0.03 0.08 -0.01 0.03 -0.12 0.06 0.07 -0.16 0.09 7 1 -0.10 -0.08 -0.08 -0.27 -0.16 -0.18 0.19 0.11 0.09 8 1 0.23 -0.33 0.25 0.14 -0.10 0.12 0.27 -0.20 0.24 9 1 0.14 -0.01 0.09 0.43 0.16 0.23 0.12 0.02 0.07 10 6 0.05 -0.04 0.03 0.08 -0.02 0.07 -0.06 -0.01 -0.04 11 6 -0.06 -0.09 -0.01 0.06 0.06 0.03 -0.04 -0.01 -0.03 12 1 -0.17 -0.12 -0.08 0.43 0.13 0.25 0.08 0.06 0.04 13 1 -0.12 -0.43 0.05 0.08 0.10 0.03 0.20 0.41 0.01 14 1 0.08 0.41 -0.13 0.01 -0.16 0.05 -0.05 -0.10 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.09 -0.05 0.22 -0.12 -0.06 0.02 0.00 19 1 0.24 0.06 0.22 -0.25 -0.06 -0.19 0.18 0.02 0.10 40 41 42 A A A Frequencies -- 1540.2932 1622.5960 1638.1484 Red. masses -- 7.5199 9.5724 9.9138 Frc consts -- 10.5116 14.8488 15.6746 IR Inten -- 115.1638 111.3871 23.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.05 -0.01 -0.03 0.00 -0.31 0.21 -0.27 2 6 -0.12 0.03 -0.08 -0.08 -0.02 -0.04 0.27 -0.12 0.21 3 6 0.20 -0.27 0.18 0.42 -0.09 0.26 0.24 -0.01 0.14 4 6 0.24 0.43 0.00 -0.35 -0.22 -0.14 0.04 0.04 0.01 5 6 -0.12 -0.08 -0.05 -0.07 -0.13 -0.01 0.24 0.27 0.08 6 6 0.04 0.03 0.02 0.13 0.18 0.04 -0.21 -0.37 -0.02 7 1 -0.17 0.06 0.00 0.01 0.18 0.01 0.02 0.11 0.01 8 1 0.06 0.01 0.03 0.07 -0.11 0.07 -0.17 -0.05 -0.10 9 1 0.25 0.13 0.11 0.13 0.06 0.05 0.08 -0.15 0.09 10 6 -0.12 0.10 -0.15 -0.30 0.10 -0.21 -0.20 0.05 -0.13 11 6 -0.13 -0.26 -0.07 0.24 0.23 0.07 -0.05 -0.05 -0.02 12 1 0.27 0.06 0.14 -0.05 -0.10 0.00 0.01 0.17 -0.05 13 1 0.06 0.09 0.00 0.06 -0.08 0.07 -0.16 -0.11 -0.08 14 1 -0.25 0.11 0.02 0.15 -0.04 0.11 -0.03 0.00 -0.03 15 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 -0.04 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.13 -0.12 0.16 -0.16 -0.15 0.00 -0.11 -0.08 -0.04 19 1 -0.12 -0.15 0.05 -0.09 0.11 -0.13 -0.01 -0.02 0.02 43 44 45 A A A Frequencies -- 1726.4800 2704.7718 2723.2727 Red. masses -- 9.6314 1.0961 1.0956 Frc consts -- 16.9147 4.7247 4.7872 IR Inten -- 48.7026 38.0952 49.1039 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.10 0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.03 -0.25 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.29 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.14 0.56 -0.18 8 1 0.00 0.26 -0.08 0.00 0.00 0.00 0.02 0.02 0.01 9 1 0.05 0.18 -0.02 0.00 0.00 0.00 0.01 -0.07 0.03 10 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.04 0.04 -0.07 0.00 0.00 0.00 12 1 -0.09 0.12 -0.10 0.00 0.04 -0.01 0.00 -0.01 0.00 13 1 -0.06 0.24 -0.11 0.01 0.00 0.01 -0.01 0.00 0.00 14 1 0.02 0.01 -0.02 0.50 0.04 0.63 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.46 0.48 0.43 19 1 -0.01 0.01 -0.01 -0.02 -0.52 0.27 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2745.1885 2748.0766 2755.4311 Red. masses -- 1.0702 1.0697 1.0530 Frc consts -- 4.7520 4.7595 4.7106 IR Inten -- 52.7874 43.6123 131.1322 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 2 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.01 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 0.02 0.00 -0.05 0.02 0.00 0.00 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 7 1 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.07 -0.02 8 1 -0.38 -0.38 -0.14 0.43 0.43 0.16 0.04 0.04 0.01 9 1 -0.05 0.35 -0.13 0.05 -0.31 0.12 0.01 -0.07 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.05 0.00 12 1 -0.06 0.60 -0.23 -0.07 0.63 -0.24 0.00 0.04 -0.01 13 1 0.29 -0.06 0.21 0.07 -0.02 0.05 0.15 -0.03 0.11 14 1 -0.03 0.00 -0.04 -0.05 0.00 -0.07 0.35 -0.01 0.46 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 -0.04 -0.05 -0.04 19 1 0.00 0.00 0.00 0.00 -0.07 0.04 -0.01 0.68 -0.39 49 50 51 A A A Frequencies -- 2757.8512 2766.7247 2780.8111 Red. masses -- 1.0723 1.0777 1.0519 Frc consts -- 4.8053 4.8604 4.7924 IR Inten -- 136.0473 181.8297 159.8764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 0.00 -0.01 0.00 2 6 0.01 -0.06 0.02 0.00 -0.02 0.01 0.00 -0.01 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 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.05 0.01 -0.04 0.00 0.00 0.00 7 1 0.01 -0.04 0.01 0.02 -0.11 0.03 -0.14 0.74 -0.20 8 1 0.26 0.26 0.09 0.25 0.25 0.09 0.06 0.06 0.02 9 1 -0.11 0.73 -0.28 -0.04 0.28 -0.11 -0.02 0.11 -0.04 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.04 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.01 0.10 -0.04 0.03 -0.29 0.11 0.01 -0.05 0.02 13 1 -0.34 0.07 -0.25 0.63 -0.14 0.46 0.05 -0.01 0.04 14 1 0.05 0.00 0.06 -0.04 0.00 -0.06 -0.04 0.00 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.06 0.05 0.06 0.07 0.06 -0.32 -0.39 -0.31 19 1 0.00 0.09 -0.05 0.00 -0.09 0.05 0.00 -0.07 0.04 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1086.196762231.680352590.05632 X 0.99946 0.01454 0.02937 Y -0.01336 0.99911 -0.03998 Z -0.02993 0.03957 0.99877 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07974 0.03881 0.03344 Rotational constants (GHZ): 1.66152 0.80869 0.69680 1 imaginary frequencies ignored. Zero-point vibrational energy 346466.3 (Joules/Mol) 82.80742 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.04 126.70 188.42 261.09 306.23 (Kelvin) 362.64 417.61 452.75 513.79 608.12 635.79 653.74 717.70 806.12 1017.36 1036.48 1106.11 1166.99 1184.05 1200.12 1266.37 1289.10 1364.98 1381.58 1385.32 1416.56 1465.28 1544.50 1596.27 1681.03 1693.92 1718.62 1833.52 1884.83 1897.99 1961.67 1986.96 2093.20 2216.14 2334.55 2356.93 2484.02 3891.56 3918.18 3949.71 3953.86 3964.45 3967.93 3980.69 4000.96 Zero-point correction= 0.131962 (Hartree/Particle) Thermal correction to Energy= 0.142067 Thermal correction to Enthalpy= 0.143011 Thermal correction to Gibbs Free Energy= 0.096156 Sum of electronic and zero-point Energies= 0.126705 Sum of electronic and thermal Energies= 0.136810 Sum of electronic and thermal Enthalpies= 0.137754 Sum of electronic and thermal Free Energies= 0.090899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.148 38.084 98.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.219 Vibrational 87.371 32.122 27.131 Vibration 1 0.598 1.969 4.206 Vibration 2 0.601 1.958 3.703 Vibration 3 0.612 1.922 2.932 Vibration 4 0.630 1.865 2.313 Vibration 5 0.644 1.821 2.019 Vibration 6 0.664 1.759 1.716 Vibration 7 0.686 1.692 1.472 Vibration 8 0.702 1.646 1.338 Vibration 9 0.732 1.561 1.135 Vibration 10 0.785 1.421 0.883 Vibration 11 0.802 1.379 0.821 Vibration 12 0.813 1.351 0.783 Vibration 13 0.854 1.253 0.661 Vibration 14 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.590877D-44 -44.228503 -101.839891 Total V=0 0.294908D+17 16.469687 37.922855 Vib (Bot) 0.769506D-58 -58.113788 -133.811942 Vib (Bot) 1 0.302732D+01 0.481059 1.107678 Vib (Bot) 2 0.233566D+01 0.368409 0.848294 Vib (Bot) 3 0.155634D+01 0.192103 0.442334 Vib (Bot) 4 0.110624D+01 0.043851 0.100970 Vib (Bot) 5 0.932116D+00 -0.030530 -0.070298 Vib (Bot) 6 0.773589D+00 -0.111489 -0.256714 Vib (Bot) 7 0.658762D+00 -0.181272 -0.417393 Vib (Bot) 8 0.599262D+00 -0.222383 -0.512056 Vib (Bot) 9 0.514264D+00 -0.288814 -0.665019 Vib (Bot) 10 0.414587D+00 -0.382384 -0.880473 Vib (Bot) 11 0.390611D+00 -0.408256 -0.940044 Vib (Bot) 12 0.376072D+00 -0.424729 -0.977974 Vib (Bot) 13 0.329823D+00 -0.481719 -1.109199 Vib (Bot) 14 0.277323D+00 -0.557014 -1.282572 Vib (V=0) 0.384062D+03 2.584401 5.950804 Vib (V=0) 1 0.356833D+01 0.552466 1.272099 Vib (V=0) 2 0.288858D+01 0.460684 1.060764 Vib (V=0) 3 0.213468D+01 0.329333 0.758317 Vib (V=0) 4 0.171399D+01 0.234009 0.538825 Vib (V=0) 5 0.155775D+01 0.192498 0.443244 Vib (V=0) 6 0.142111D+01 0.152627 0.351437 Vib (V=0) 7 0.132702D+01 0.122878 0.282938 Vib (V=0) 8 0.128046D+01 0.107366 0.247218 Vib (V=0) 9 0.121726D+01 0.085385 0.196606 Vib (V=0) 10 0.114952D+01 0.060518 0.139349 Vib (V=0) 11 0.113449D+01 0.054800 0.126183 Vib (V=0) 12 0.112564D+01 0.051401 0.118355 Vib (V=0) 13 0.109899D+01 0.040992 0.094387 Vib (V=0) 14 0.107176D+01 0.030097 0.069301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.896956D+06 5.952771 13.706762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007727 0.000005625 0.000000071 2 6 0.000012230 0.000003596 0.000006871 3 6 -0.000003731 -0.000018238 0.000002645 4 6 -0.000001745 0.000020068 -0.000007989 5 6 0.000002003 -0.000004304 0.000005542 6 6 -0.000004315 -0.000004130 -0.000001333 7 1 -0.000003245 -0.000010126 -0.000005788 8 1 -0.000000095 -0.000003623 0.000000494 9 1 0.000001264 -0.000000632 -0.000002001 10 6 -0.003341069 0.004204268 0.007889521 11 6 -0.002389570 -0.000975286 0.003561495 12 1 0.000001250 -0.000000745 -0.000001508 13 1 0.000000316 0.000002792 -0.000001452 14 1 0.000005384 -0.000007098 0.000000584 15 8 0.000005811 -0.000005602 -0.000013594 16 8 0.002378460 0.000973974 -0.003557614 17 16 0.003342853 -0.004152365 -0.007886778 18 1 -0.000001803 -0.000012945 0.000006699 19 1 0.000003729 -0.000015227 0.000004134 ------------------------------------------------------------------- Cartesian Forces: Max 0.007889521 RMS 0.001965988 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007225343 RMS 0.000931905 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 --- 0.00328 0.00682 0.00877 0.01100 0.01190 Eigenvalues --- 0.01418 0.01793 0.01954 0.02043 0.02223 Eigenvalues --- 0.02331 0.02414 0.02857 0.03039 0.03245 Eigenvalues --- 0.03877 0.04418 0.05580 0.06673 0.07136 Eigenvalues --- 0.07425 0.08526 0.10266 0.10944 0.11072 Eigenvalues --- 0.11159 0.12955 0.14364 0.14856 0.15077 Eigenvalues --- 0.16430 0.24118 0.26192 0.26219 0.26308 Eigenvalues --- 0.26683 0.27249 0.27844 0.28070 0.31180 Eigenvalues --- 0.34483 0.40005 0.40652 0.44383 0.47234 Eigenvalues --- 0.60392 0.61022 0.63320 0.704781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 63.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026232 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56321 0.00002 0.00000 -0.00001 -0.00001 2.56320 R2 2.72991 0.00003 0.00000 -0.00002 -0.00002 2.72989 R3 2.05981 0.00000 0.00000 0.00001 0.00001 2.05983 R4 2.75545 0.00000 0.00000 0.00000 0.00000 2.75545 R5 2.05807 0.00000 0.00000 0.00000 0.00000 2.05807 R6 2.74198 -0.00036 0.00000 0.00004 0.00004 2.74201 R7 2.60517 0.00006 0.00000 -0.00001 -0.00001 2.60516 R8 2.74523 -0.00003 0.00000 -0.00001 -0.00001 2.74522 R9 2.61394 -0.00041 0.00000 -0.00001 -0.00001 2.61393 R10 2.56430 0.00000 0.00000 0.00000 0.00000 2.56429 R11 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R12 2.05467 0.00000 0.00000 0.00000 0.00000 2.05468 R13 2.04146 0.00001 0.00000 0.00005 0.00005 2.04151 R14 5.83786 -0.00180 0.00000 -0.00080 -0.00080 5.83706 R15 4.53534 -0.00723 0.00000 0.00000 0.00000 4.53534 R16 2.04203 -0.00001 0.00000 -0.00004 -0.00004 2.04199 R17 2.05321 0.00000 0.00000 0.00000 0.00000 2.05320 R18 3.68948 -0.00390 0.00000 0.00000 0.00000 3.68948 R19 2.05008 0.00032 0.00000 -0.00005 -0.00005 2.05002 R20 2.69220 0.00073 0.00000 0.00000 0.00000 2.69220 R21 2.76667 0.00024 0.00000 -0.00002 -0.00002 2.76665 R22 4.44069 -0.00076 0.00000 -0.00024 -0.00024 4.44046 A1 2.10802 0.00000 0.00000 0.00001 0.00001 2.10802 A2 2.11905 0.00000 0.00000 -0.00003 -0.00003 2.11901 A3 2.05611 0.00000 0.00000 0.00003 0.00003 2.05613 A4 2.12037 -0.00004 0.00000 0.00001 0.00001 2.12037 A5 2.11765 0.00002 0.00000 0.00000 0.00000 2.11765 A6 2.04516 0.00002 0.00000 0.00000 0.00000 2.04516 A7 2.05228 0.00001 0.00000 -0.00002 -0.00002 2.05227 A8 2.10208 0.00005 0.00000 0.00004 0.00004 2.10211 A9 2.12202 -0.00006 0.00000 -0.00003 -0.00003 2.12199 A10 2.06762 0.00014 0.00000 0.00000 0.00000 2.06762 A11 2.10456 -0.00059 0.00000 -0.00004 -0.00004 2.10451 A12 2.10283 0.00046 0.00000 0.00004 0.00004 2.10287 A13 2.12147 -0.00009 0.00000 0.00001 0.00001 2.12148 A14 2.04661 0.00005 0.00000 0.00000 0.00000 2.04662 A15 2.11501 0.00004 0.00000 -0.00001 -0.00001 2.11500 A16 2.09585 -0.00002 0.00000 0.00000 0.00000 2.09585 A17 2.06138 0.00001 0.00000 0.00003 0.00003 2.06141 A18 2.12593 0.00001 0.00000 -0.00003 -0.00003 2.12590 A19 2.11789 -0.00028 0.00000 -0.00004 -0.00004 2.11785 A20 1.48745 -0.00023 0.00000 -0.00035 -0.00035 1.48711 A21 2.14692 0.00018 0.00000 0.00018 0.00018 2.14710 A22 1.55908 -0.00022 0.00000 0.00022 0.00022 1.55929 A23 1.96569 0.00010 0.00000 -0.00015 -0.00015 1.96554 A24 2.14693 -0.00013 0.00000 -0.00009 -0.00009 2.14685 A25 1.74952 -0.00052 0.00000 0.00009 0.00009 1.74962 A26 2.12206 -0.00036 0.00000 -0.00004 -0.00004 2.12202 A27 1.47469 -0.00026 0.00000 0.00002 0.00002 1.47471 A28 1.98668 0.00033 0.00000 0.00012 0.00012 1.98680 A29 0.84942 -0.00209 0.00000 0.00028 0.00028 0.84969 A30 2.14974 0.00080 0.00000 -0.00015 -0.00015 2.14959 A31 2.59478 0.00071 0.00000 -0.00022 -0.00022 2.59456 A32 2.27772 -0.00039 0.00000 0.00005 0.00005 2.27777 A33 3.63438 -0.00005 0.00000 -0.00017 -0.00017 3.63420 A34 4.27922 -0.00034 0.00000 -0.00002 -0.00002 4.27920 D1 0.01671 -0.00001 0.00000 -0.00009 -0.00009 0.01662 D2 -3.12866 0.00007 0.00000 -0.00009 -0.00009 -3.12875 D3 -3.13071 -0.00004 0.00000 -0.00007 -0.00007 -3.13077 D4 0.00711 0.00004 0.00000 -0.00006 -0.00006 0.00704 D5 -0.00245 -0.00006 0.00000 0.00006 0.00006 -0.00239 D6 3.13170 -0.00001 0.00000 0.00009 0.00009 3.13178 D7 -3.13842 -0.00003 0.00000 0.00004 0.00004 -3.13838 D8 -0.00428 0.00002 0.00000 0.00006 0.00006 -0.00421 D9 -0.00022 0.00011 0.00000 0.00007 0.00007 -0.00015 D10 -3.01866 0.00014 0.00000 0.00015 0.00015 -3.01851 D11 -3.13818 0.00004 0.00000 0.00007 0.00007 -3.13811 D12 0.12656 0.00007 0.00000 0.00015 0.00015 0.12671 D13 -0.02908 -0.00016 0.00000 -0.00002 -0.00002 -0.02910 D14 -3.03427 -0.00032 0.00000 0.00003 0.00003 -3.03424 D15 2.98786 -0.00018 0.00000 -0.00009 -0.00009 2.98777 D16 -0.01732 -0.00035 0.00000 -0.00004 -0.00004 -0.01737 D17 -0.01184 -0.00015 0.00000 -0.00021 -0.00021 -0.01205 D18 1.49425 -0.00051 0.00000 -0.00016 -0.00016 1.49409 D19 -2.78496 -0.00017 0.00000 -0.00014 -0.00014 -2.78511 D20 -3.02528 -0.00012 0.00000 -0.00013 -0.00013 -3.02541 D21 -1.51918 -0.00049 0.00000 -0.00008 -0.00008 -1.51926 D22 0.48479 -0.00014 0.00000 -0.00007 -0.00007 0.48472 D23 0.04421 0.00010 0.00000 -0.00001 -0.00001 0.04420 D24 -3.11151 0.00002 0.00000 -0.00006 -0.00006 -3.11157 D25 3.04954 0.00018 0.00000 -0.00006 -0.00006 3.04947 D26 -0.10618 0.00011 0.00000 -0.00012 -0.00012 -0.10630 D27 -0.50284 -0.00004 0.00000 -0.00005 -0.00005 -0.50289 D28 1.06904 -0.00071 0.00000 0.00002 0.00002 1.06906 D29 2.90417 0.00064 0.00000 -0.00008 -0.00008 2.90409 D30 2.77792 -0.00019 0.00000 0.00000 0.00000 2.77792 D31 -1.93339 -0.00086 0.00000 0.00007 0.00007 -1.93332 D32 -0.09826 0.00050 0.00000 -0.00003 -0.00003 -0.09829 D33 -0.02852 0.00001 0.00000 -0.00001 -0.00001 -0.02853 D34 3.12081 -0.00003 0.00000 -0.00004 -0.00004 3.12077 D35 3.12775 0.00009 0.00000 0.00005 0.00005 3.12780 D36 -0.00611 0.00004 0.00000 0.00002 0.00002 -0.00609 D37 1.89731 0.00065 0.00000 0.00037 0.00037 1.89768 D38 -2.26467 0.00041 0.00000 0.00034 0.00034 -2.26434 D39 -0.69130 0.00058 0.00000 0.00041 0.00041 -0.69089 D40 1.44846 0.00040 0.00000 0.00033 0.00033 1.44878 D41 -1.91675 -0.00119 0.00000 0.00034 0.00034 -1.91641 D42 1.74072 0.00105 0.00000 -0.00099 -0.00099 1.73973 D43 1.48979 0.00016 0.00000 -0.00131 -0.00131 1.48848 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002079 0.001800 NO RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-2.124504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,3.1354884391,-1.0838258477,-0.0133157056|C,1 .9217164218,-1.6296946031,-0.2752050186|C,0.7692520908,-0.8003617417,- 0.6070849912|C,0.9650257738,0.6367833052,-0.6478628268|C,2.2780430815, 1.1662467135,-0.3222328815|C,3.3221303594,0.3485092517,-0.0349249355|H ,-0.6401459125,-2.4221996249,-0.5907174894|H,3.9985618178,-1.705524111 2,0.2248231412|H,1.7680933035,-2.7075872508,-0.2496794182|C,-0.4839857 779,-1.3620194685,-0.7273307148|C,-0.1094616585,1.4885060286,-0.830594 576|H,2.3956875087,2.2500878903,-0.3309328917|H,4.3112032077,0.7396855 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 11:46:38 2017.