Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9904. 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 20-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\EndoPdtFromIRC.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49792 -1.42971 -0.19632 C 0.07262 -1.51014 1.19692 C -1.5897 -0.35779 -0.2161 C -1.10217 0.94287 0.31002 C 0.30432 0.86142 0.84426 C 0.47935 -0.33958 1.71495 C -2.82229 -0.60243 -0.66095 C -1.80579 2.07844 0.3116 H -0.80175 -2.40164 -0.63322 H 0.15001 -2.47384 1.67816 H 0.94661 -0.21363 2.68472 H 0.65462 1.79782 1.31416 H -2.81202 2.1562 -0.07504 H -1.43385 3.01279 0.70491 H -3.13828 -1.56431 -1.0411 H -3.60964 0.13894 -0.68038 S 1.31967 0.4818 -0.69277 O 0.5334 -0.96672 -1.09905 O 2.68447 0.24293 -0.24428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,3) 1.5302 estimate D2E/DX2 ! ! R3 R(1,9) 1.1081 estimate D2E/DX2 ! ! R4 R(1,18) 1.4467 estimate D2E/DX2 ! ! R5 R(2,6) 1.3431 estimate D2E/DX2 ! ! R6 R(2,10) 1.08 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,7) 1.333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,8) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.4937 estimate D2E/DX2 ! ! R12 R(5,12) 1.1047 estimate D2E/DX2 ! ! R13 R(5,17) 1.8808 estimate D2E/DX2 ! ! R14 R(6,11) 1.0838 estimate D2E/DX2 ! ! R15 R(7,15) 1.0815 estimate D2E/DX2 ! ! R16 R(7,16) 1.0816 estimate D2E/DX2 ! ! R17 R(8,13) 1.0808 estimate D2E/DX2 ! ! R18 R(8,14) 1.0798 estimate D2E/DX2 ! ! R19 R(17,18) 1.6975 estimate D2E/DX2 ! ! R20 R(17,19) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6218 estimate D2E/DX2 ! ! A2 A(2,1,9) 114.918 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.901 estimate D2E/DX2 ! ! A4 A(3,1,9) 114.439 estimate D2E/DX2 ! ! A5 A(3,1,18) 106.0448 estimate D2E/DX2 ! ! A6 A(9,1,18) 103.3061 estimate D2E/DX2 ! ! A7 A(1,2,6) 115.12 estimate D2E/DX2 ! ! A8 A(1,2,10) 119.1114 estimate D2E/DX2 ! ! A9 A(6,2,10) 125.7419 estimate D2E/DX2 ! ! A10 A(1,3,4) 112.0035 estimate D2E/DX2 ! ! A11 A(1,3,7) 122.3767 estimate D2E/DX2 ! ! A12 A(4,3,7) 125.6199 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6217 estimate D2E/DX2 ! ! A14 A(3,4,8) 124.8826 estimate D2E/DX2 ! ! A15 A(5,4,8) 122.4931 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.0711 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.6409 estimate D2E/DX2 ! ! A18 A(4,5,17) 103.0077 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.3556 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.5257 estimate D2E/DX2 ! ! A21 A(12,5,17) 110.3358 estimate D2E/DX2 ! ! A22 A(2,6,5) 116.1313 estimate D2E/DX2 ! ! A23 A(2,6,11) 125.2356 estimate D2E/DX2 ! ! A24 A(5,6,11) 118.5976 estimate D2E/DX2 ! ! A25 A(3,7,15) 123.4154 estimate D2E/DX2 ! ! A26 A(3,7,16) 123.5918 estimate D2E/DX2 ! ! A27 A(15,7,16) 112.9928 estimate D2E/DX2 ! ! A28 A(4,8,13) 123.4444 estimate D2E/DX2 ! ! A29 A(4,8,14) 123.6782 estimate D2E/DX2 ! ! A30 A(13,8,14) 112.8759 estimate D2E/DX2 ! ! A31 A(5,17,18) 96.7637 estimate D2E/DX2 ! ! A32 A(5,17,19) 106.6998 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5819 estimate D2E/DX2 ! ! A34 A(1,18,17) 116.9976 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -52.2722 estimate D2E/DX2 ! ! D2 D(3,1,2,10) 129.5024 estimate D2E/DX2 ! ! D3 D(9,1,2,6) 178.09 estimate D2E/DX2 ! ! D4 D(9,1,2,10) -0.1354 estimate D2E/DX2 ! ! D5 D(18,1,2,6) 62.7933 estimate D2E/DX2 ! ! D6 D(18,1,2,10) -115.4321 estimate D2E/DX2 ! ! D7 D(2,1,3,4) 53.3514 estimate D2E/DX2 ! ! D8 D(2,1,3,7) -126.629 estimate D2E/DX2 ! ! D9 D(9,1,3,4) -176.7464 estimate D2E/DX2 ! ! D10 D(9,1,3,7) 3.2732 estimate D2E/DX2 ! ! D11 D(18,1,3,4) -63.5588 estimate D2E/DX2 ! ! D12 D(18,1,3,7) 116.4608 estimate D2E/DX2 ! ! D13 D(2,1,18,17) -53.7902 estimate D2E/DX2 ! ! D14 D(3,1,18,17) 62.9323 estimate D2E/DX2 ! ! D15 D(9,1,18,17) -176.3783 estimate D2E/DX2 ! ! D16 D(1,2,6,5) 0.195 estimate D2E/DX2 ! ! D17 D(1,2,6,11) -177.5996 estimate D2E/DX2 ! ! D18 D(10,2,6,5) 178.2847 estimate D2E/DX2 ! ! D19 D(10,2,6,11) 0.4902 estimate D2E/DX2 ! ! D20 D(1,3,4,5) -4.9807 estimate D2E/DX2 ! ! D21 D(1,3,4,8) 174.4496 estimate D2E/DX2 ! ! D22 D(7,3,4,5) 174.999 estimate D2E/DX2 ! ! D23 D(7,3,4,8) -5.5707 estimate D2E/DX2 ! ! D24 D(1,3,7,15) -0.2902 estimate D2E/DX2 ! ! D25 D(1,3,7,16) 179.7639 estimate D2E/DX2 ! ! D26 D(4,3,7,15) 179.7322 estimate D2E/DX2 ! ! D27 D(4,3,7,16) -0.2138 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -46.0837 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -175.3126 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 65.3159 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 134.4703 estimate D2E/DX2 ! ! D32 D(8,4,5,12) 5.2415 estimate D2E/DX2 ! ! D33 D(8,4,5,17) -114.1301 estimate D2E/DX2 ! ! D34 D(3,4,8,13) 0.0924 estimate D2E/DX2 ! ! D35 D(3,4,8,14) 179.6226 estimate D2E/DX2 ! ! D36 D(5,4,8,13) 179.4689 estimate D2E/DX2 ! ! D37 D(5,4,8,14) -1.0008 estimate D2E/DX2 ! ! D38 D(4,5,6,2) 50.6964 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -131.3552 estimate D2E/DX2 ! ! D40 D(12,5,6,2) -179.9232 estimate D2E/DX2 ! ! D41 D(12,5,6,11) -1.9747 estimate D2E/DX2 ! ! D42 D(17,5,6,2) -59.7299 estimate D2E/DX2 ! ! D43 D(17,5,6,11) 118.2185 estimate D2E/DX2 ! ! D44 D(4,5,17,18) -59.049 estimate D2E/DX2 ! ! D45 D(4,5,17,19) -174.0289 estimate D2E/DX2 ! ! D46 D(6,5,17,18) 57.1208 estimate D2E/DX2 ! ! D47 D(6,5,17,19) -57.8591 estimate D2E/DX2 ! ! D48 D(12,5,17,18) 179.3139 estimate D2E/DX2 ! ! D49 D(12,5,17,19) 64.334 estimate D2E/DX2 ! ! D50 D(5,17,18,1) -2.9538 estimate D2E/DX2 ! ! D51 D(19,17,18,1) 108.0298 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497921 -1.429709 -0.196324 2 6 0 0.072618 -1.510141 1.196917 3 6 0 -1.589699 -0.357787 -0.216098 4 6 0 -1.102170 0.942874 0.310021 5 6 0 0.304318 0.861423 0.844258 6 6 0 0.479346 -0.339576 1.714952 7 6 0 -2.822286 -0.602434 -0.660952 8 6 0 -1.805793 2.078437 0.311598 9 1 0 -0.801749 -2.401642 -0.633219 10 1 0 0.150010 -2.473844 1.678155 11 1 0 0.946606 -0.213626 2.684721 12 1 0 0.654620 1.797821 1.314164 13 1 0 -2.812023 2.156198 -0.075036 14 1 0 -1.433852 3.012785 0.704905 15 1 0 -3.138280 -1.564308 -1.041102 16 1 0 -3.609636 0.138936 -0.680380 17 16 0 1.319667 0.481796 -0.692767 18 8 0 0.533395 -0.966718 -1.099047 19 8 0 2.684470 0.242930 -0.244280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507682 0.000000 3 C 1.530159 2.467353 0.000000 4 C 2.500130 2.860768 1.485330 0.000000 5 C 2.641152 2.408811 2.489604 1.506736 0.000000 6 C 2.407575 1.343135 2.830235 2.473803 1.493701 7 C 2.510565 3.557538 1.333048 2.507900 3.766190 8 C 3.778307 4.146096 2.502069 1.335886 2.493475 9 H 1.108081 2.215556 2.229843 3.487942 3.748855 10 H 2.241362 1.079955 3.330537 3.887635 3.441395 11 H 3.444697 2.158325 3.855953 3.342780 2.226111 12 H 3.745247 3.360816 3.467754 2.196713 1.104701 13 H 4.269486 4.835397 2.798945 2.131671 3.497588 14 H 4.628600 4.792535 3.497612 2.133185 2.769298 15 H 2.775475 3.914272 2.129420 3.501034 4.614134 16 H 3.518199 4.450022 2.131299 2.813289 4.262106 17 S 2.684014 3.015601 3.065375 2.661479 1.880823 18 O 1.446680 2.403971 2.378639 2.882202 2.677874 19 O 3.595502 3.460069 4.316269 3.890477 2.689344 6 7 8 9 10 6 C 0.000000 7 C 4.076124 0.000000 8 C 3.610824 3.027570 0.000000 9 H 3.377459 2.705640 4.687418 0.000000 10 H 2.159842 4.219969 5.139641 2.500702 0.000000 11 H 1.083811 5.054626 4.296623 4.341991 2.599293 12 H 2.181701 4.663816 2.671613 4.852711 4.316740 13 H 4.501784 2.820187 1.080755 5.012652 5.769281 14 H 3.989843 4.106473 1.079832 5.613034 5.793007 15 H 4.709885 1.081466 4.107908 2.515328 4.362851 16 H 4.763020 1.081632 2.828345 3.786950 5.150169 17 S 2.679161 4.281628 3.650550 3.580247 3.965498 18 O 2.883543 3.403708 4.090805 2.014600 3.182965 19 O 3.006738 5.586825 4.882678 4.393035 4.183313 11 12 13 14 15 11 H 0.000000 12 H 2.451449 0.000000 13 H 5.230642 3.751789 0.000000 14 H 4.471686 2.491796 1.800390 0.000000 15 H 5.691432 5.589032 3.857706 5.186848 0.000000 16 H 5.675169 4.991391 2.252104 3.861613 1.803701 17 S 3.468460 2.490378 4.500675 3.992651 4.917435 18 O 3.880050 3.671643 4.689672 4.791737 3.720439 19 O 3.436228 2.994449 5.822428 5.053081 6.148614 16 17 18 19 16 H 0.000000 17 S 4.941228 0.000000 18 O 4.308417 1.697492 0.000000 19 O 6.310053 1.456326 2.611704 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399856 -1.460663 -0.028925 2 6 0 0.171646 -1.342650 1.361241 3 6 0 -1.522133 -0.432269 -0.184770 4 6 0 -1.072811 0.939277 0.166197 5 6 0 0.335012 0.968520 0.702322 6 6 0 0.543966 -0.103415 1.721359 7 6 0 -2.746778 -0.768068 -0.590357 8 6 0 -1.808951 2.044683 0.022092 9 1 0 -0.675123 -2.489520 -0.334742 10 1 0 0.276462 -2.232899 1.963548 11 1 0 1.006610 0.161057 2.665108 12 1 0 0.657734 1.967791 1.045355 13 1 0 -2.816696 2.042501 -0.368392 14 1 0 -1.464478 3.032576 0.289380 15 1 0 -3.034542 -1.779920 -0.841185 16 1 0 -3.555204 -0.058479 -0.703751 17 16 0 1.362144 0.421437 -0.775242 18 8 0 0.618379 -1.089636 -0.987266 19 8 0 2.732917 0.282311 -0.303532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585784 0.9800157 0.8654340 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 351.1731897637 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) = -0.340754173725E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17452 -1.11417 -1.04111 -1.01076 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909954 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422857 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062045 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.319977 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850793 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830762 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845671 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818446 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834983 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838125 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840689 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812812 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572911 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659107 Mulliken charges: 1 1 C 0.161928 2 C -0.269169 3 C -0.048519 4 C 0.090046 5 C -0.422857 6 C -0.062045 7 C -0.319977 8 C -0.384123 9 H 0.149207 10 H 0.169238 11 H 0.154329 12 H 0.181554 13 H 0.165017 14 H 0.161875 15 H 0.159016 16 H 0.159311 17 S 1.187188 18 O -0.572911 19 O -0.659107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311135 2 C -0.099931 3 C -0.048519 4 C 0.090046 5 C -0.241304 6 C 0.092284 7 C -0.001650 8 C -0.057231 17 S 1.187188 18 O -0.572911 19 O -0.659107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6800 Y= 1.0854 Z= 0.5268 Tot= 3.8728 N-N= 3.511731897637D+02 E-N=-6.303166326175D+02 KE=-3.450136207790D+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 0.000001352 0.000035900 -0.000051547 2 6 0.000027085 0.000023362 -0.000040866 3 6 -0.000119492 -0.000035106 -0.000029151 4 6 -0.000028191 0.000005933 -0.000028869 5 6 -0.000000392 0.000018022 -0.000031099 6 6 -0.000004144 0.000004731 -0.000028781 7 6 0.000064029 -0.000021768 0.000144710 8 6 -0.000015907 -0.000009639 -0.000040671 9 1 0.000003417 0.000006179 -0.000004532 10 1 0.000004125 0.000005405 -0.000006664 11 1 -0.000000601 0.000000647 -0.000002646 12 1 -0.000002453 0.000000047 -0.000003603 13 1 0.000006443 -0.000003313 -0.000000013 14 1 -0.000003697 -0.000001808 -0.000006589 15 1 0.000007511 0.000004785 0.000017677 16 1 0.000021564 -0.000018146 0.000017875 17 16 0.000239869 -0.000028882 0.000089616 18 8 -0.000016391 0.000100577 -0.000048210 19 8 -0.000184128 -0.000086926 0.000053363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239869 RMS 0.000056167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151336 RMS 0.000050211 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31071 0.32000 0.32804 0.33168 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.09533292D-05 EMin= 8.47224692D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00597585 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R2 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89112 R3 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R4 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R5 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R6 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R7 2.80687 0.00000 0.00000 -0.00020 -0.00021 2.80666 R8 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R9 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R10 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R11 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R12 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R13 3.55424 -0.00006 0.00000 -0.00046 -0.00045 3.55379 R14 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R15 2.04367 -0.00001 0.00000 -0.00004 -0.00004 2.04364 R16 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R17 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R18 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R19 3.20780 -0.00004 0.00000 -0.00014 -0.00014 3.20766 R20 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75190 A1 1.89581 -0.00005 0.00000 -0.00108 -0.00108 1.89473 A2 2.00570 0.00001 0.00000 0.00019 0.00019 2.00588 A3 1.90068 -0.00007 0.00000 0.00016 0.00016 1.90084 A4 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A5 1.85083 0.00012 0.00000 0.00087 0.00087 1.85170 A6 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A7 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A8 2.07889 -0.00001 0.00000 0.00003 0.00003 2.07891 A9 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A10 1.95483 0.00002 0.00000 -0.00035 -0.00037 1.95446 A11 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A12 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A13 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A14 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17941 A15 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A16 1.93856 -0.00002 0.00000 0.00029 0.00029 1.93885 A17 1.98341 0.00002 0.00000 0.00005 0.00006 1.98346 A18 1.79782 0.00010 0.00000 0.00124 0.00124 1.79906 A19 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A20 1.82432 -0.00010 0.00000 -0.00166 -0.00166 1.82266 A21 1.92572 0.00000 0.00000 -0.00012 -0.00011 1.92561 A22 2.02687 0.00001 0.00000 -0.00010 -0.00010 2.02677 A23 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A25 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A26 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A27 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A28 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A29 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A31 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68852 A32 1.86226 -0.00009 0.00000 -0.00075 -0.00075 1.86151 A33 1.94747 -0.00002 0.00000 -0.00113 -0.00112 1.94635 A34 2.04199 -0.00004 0.00000 0.00016 0.00015 2.04214 D1 -0.91232 -0.00002 0.00000 0.00119 0.00119 -0.91113 D2 2.26024 -0.00004 0.00000 -0.00112 -0.00112 2.25912 D3 3.10826 0.00003 0.00000 0.00214 0.00214 3.11040 D4 -0.00236 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D5 1.09595 0.00006 0.00000 0.00173 0.00173 1.09768 D6 -2.01467 0.00004 0.00000 -0.00058 -0.00058 -2.01525 D7 0.93116 0.00006 0.00000 0.00554 0.00554 0.93669 D8 -2.21009 0.00007 0.00000 0.00773 0.00773 -2.20237 D9 -3.08481 0.00002 0.00000 0.00476 0.00476 -3.08005 D10 0.05713 0.00003 0.00000 0.00695 0.00695 0.06408 D11 -1.10931 0.00010 0.00000 0.00542 0.00543 -1.10388 D12 2.03262 0.00010 0.00000 0.00761 0.00762 2.04024 D13 -0.93882 0.00003 0.00000 0.00602 0.00602 -0.93279 D14 1.09838 0.00000 0.00000 0.00531 0.00530 1.10368 D15 -3.07838 0.00005 0.00000 0.00564 0.00564 -3.07274 D16 0.00340 -0.00002 0.00000 -0.00415 -0.00415 -0.00075 D17 -3.09970 -0.00001 0.00000 -0.00158 -0.00158 -3.10127 D18 3.11166 0.00000 0.00000 -0.00166 -0.00166 3.10999 D19 0.00855 0.00001 0.00000 0.00091 0.00091 0.00947 D20 -0.08693 -0.00007 0.00000 -0.00792 -0.00792 -0.09485 D21 3.04472 -0.00005 0.00000 -0.00539 -0.00539 3.03933 D22 3.05431 -0.00008 0.00000 -0.01020 -0.01020 3.04411 D23 -0.09723 -0.00006 0.00000 -0.00767 -0.00767 -0.10490 D24 -0.00506 0.00001 0.00000 -0.00088 -0.00088 -0.00595 D25 3.13747 -0.00002 0.00000 -0.00169 -0.00169 3.13578 D26 3.13692 0.00001 0.00000 0.00162 0.00162 3.13854 D27 -0.00373 -0.00001 0.00000 0.00081 0.00081 -0.00292 D28 -0.80431 0.00003 0.00000 0.00505 0.00505 -0.79926 D29 -3.05978 0.00004 0.00000 0.00457 0.00457 -3.05522 D30 1.13998 -0.00003 0.00000 0.00389 0.00389 1.14387 D31 2.34695 0.00002 0.00000 0.00259 0.00259 2.34954 D32 0.09148 0.00002 0.00000 0.00211 0.00211 0.09359 D33 -1.99195 -0.00005 0.00000 0.00144 0.00143 -1.99051 D34 0.00161 -0.00001 0.00000 -0.00143 -0.00143 0.00018 D35 3.13501 -0.00001 0.00000 -0.00126 -0.00126 3.13374 D36 3.13232 0.00001 0.00000 0.00134 0.00133 3.13366 D37 -0.01747 0.00001 0.00000 0.00150 0.00150 -0.01597 D38 0.88482 0.00003 0.00000 0.00166 0.00166 0.88648 D39 -2.29258 0.00002 0.00000 -0.00074 -0.00074 -2.29332 D40 -3.14025 0.00003 0.00000 0.00210 0.00210 -3.13815 D41 -0.03447 0.00002 0.00000 -0.00030 -0.00030 -0.03476 D42 -1.04248 -0.00003 0.00000 0.00095 0.00095 -1.04153 D43 2.06330 -0.00004 0.00000 -0.00145 -0.00144 2.06186 D44 -1.03060 0.00009 0.00000 0.00507 0.00507 -1.02553 D45 -3.03738 0.00013 0.00000 0.00661 0.00661 -3.03076 D46 0.99695 0.00007 0.00000 0.00525 0.00525 1.00220 D47 -1.00983 0.00010 0.00000 0.00679 0.00679 -1.00304 D48 3.12962 0.00002 0.00000 0.00435 0.00435 3.13397 D49 1.12284 0.00005 0.00000 0.00589 0.00589 1.12873 D50 -0.05155 -0.00006 0.00000 -0.00785 -0.00785 -0.05940 D51 1.88548 -0.00015 0.00000 -0.00915 -0.00915 1.87633 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023221 0.001800 NO RMS Displacement 0.005974 0.001200 NO Predicted change in Energy=-5.482866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496454 -1.427249 -0.200928 2 6 0 0.073969 -1.510398 1.192186 3 6 0 -1.589861 -0.357264 -0.216368 4 6 0 -1.101648 0.944119 0.307016 5 6 0 0.303598 0.862105 0.844948 6 6 0 0.477025 -0.340233 1.714079 7 6 0 -2.824596 -0.604653 -0.653302 8 6 0 -1.804763 2.079992 0.305898 9 1 0 -0.799252 -2.398356 -0.640350 10 1 0 0.152171 -2.475122 1.671218 11 1 0 0.942399 -0.215774 2.684943 12 1 0 0.652613 1.797901 1.316996 13 1 0 -2.810384 2.157584 -0.082324 14 1 0 -1.432970 3.014802 0.698224 15 1 0 -3.141135 -1.567552 -1.030336 16 1 0 -3.613538 0.135069 -0.668092 17 16 0 1.324724 0.483362 -0.688169 18 8 0 0.534239 -0.960479 -1.102522 19 8 0 2.685506 0.235559 -0.232631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507668 0.000000 3 C 1.529917 2.466186 0.000000 4 C 2.499531 2.861862 1.485221 0.000000 5 C 2.641038 2.408749 2.489667 1.506922 0.000000 6 C 2.407596 1.343173 2.828239 2.474186 1.493680 7 C 2.510289 3.553573 1.332923 2.507879 3.765864 8 C 3.777470 4.148016 2.501831 1.335881 2.493794 9 H 1.108073 2.215665 2.229547 3.487275 3.748731 10 H 2.241357 1.079944 3.329111 3.889000 3.441327 11 H 3.444738 2.158367 3.853566 3.343354 2.226088 12 H 3.745136 3.360841 3.467655 2.196915 1.104697 13 H 4.268414 4.837143 2.798589 2.131633 3.497854 14 H 4.627889 4.795029 3.497417 2.133201 2.769712 15 H 2.775237 3.908934 2.129271 3.500931 4.613688 16 H 3.517853 4.445886 2.131130 2.813359 4.261670 17 S 2.684125 3.012508 3.069862 2.662700 1.880583 18 O 1.446746 2.404152 2.379273 2.879309 2.677246 19 O 3.590377 3.449434 4.316303 3.890477 2.688349 6 7 8 9 10 6 C 0.000000 7 C 4.071255 0.000000 8 C 3.612065 3.027778 0.000000 9 H 3.377586 2.705468 4.686366 0.000000 10 H 2.159888 4.214640 5.142251 2.500889 0.000000 11 H 1.083808 5.048303 4.298522 4.342186 2.599375 12 H 2.181771 4.663188 2.672188 4.852596 4.316786 13 H 4.502578 2.820668 1.080746 5.011250 5.771794 14 H 3.992030 4.106544 1.079824 5.612099 5.796435 15 H 4.704170 1.081447 4.108040 2.515301 4.355220 16 H 4.757453 1.081590 2.828967 3.786715 5.144515 17 S 2.677256 4.289737 3.651175 3.580203 3.961592 18 O 2.884653 3.407372 4.086446 2.014768 3.183356 19 O 2.999768 5.589646 4.884103 4.387172 4.170158 11 12 13 14 15 11 H 0.000000 12 H 2.451559 0.000000 13 H 5.232014 3.752308 0.000000 14 H 4.475048 2.492665 1.800375 0.000000 15 H 5.683824 5.588271 3.858077 5.186880 0.000000 16 H 5.667671 4.990554 2.253608 3.861938 1.803692 17 S 3.465956 2.490067 4.502131 3.991885 4.926178 18 O 3.881504 3.671069 4.685042 4.787009 3.725872 19 O 3.428464 2.995816 5.824223 5.054951 6.151203 16 17 18 19 16 H 0.000000 17 S 4.950570 0.000000 18 O 4.311961 1.697419 0.000000 19 O 6.314878 1.456245 2.610588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399173 -1.459319 -0.035394 2 6 0 0.173979 -1.345163 1.354400 3 6 0 -1.523395 -0.432394 -0.184381 4 6 0 -1.073225 0.939299 0.164456 5 6 0 0.334027 0.968197 0.702618 6 6 0 0.542863 -0.106188 1.719065 7 6 0 -2.750541 -0.769805 -0.580548 8 6 0 -1.809241 2.044675 0.019534 9 1 0 -0.673628 -2.487428 -0.344412 10 1 0 0.280534 -2.237207 1.953719 11 1 0 1.004779 0.156129 2.663767 12 1 0 0.655723 1.966862 1.048359 13 1 0 -2.816852 2.042306 -0.371268 14 1 0 -1.464779 3.032717 0.286252 15 1 0 -3.038947 -1.782113 -0.828705 16 1 0 -3.560774 -0.061341 -0.687491 17 16 0 1.365189 0.424174 -0.772961 18 8 0 0.617084 -1.083375 -0.994019 19 8 0 2.732811 0.276808 -0.294899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619680 0.9798691 0.8647368 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 351.2047243672 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\EndoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000767 0.000006 0.000020 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340829725659E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9990 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 0.000150508 -0.000107201 -0.000101775 2 6 -0.000157501 0.000045554 0.000130168 3 6 0.000007990 0.000040891 -0.000110725 4 6 0.000015176 0.000026456 0.000235253 5 6 -0.000126705 0.000120304 -0.000092613 6 6 0.000143373 -0.000108101 -0.000027938 7 6 -0.000078140 -0.000042176 0.000111074 8 6 0.000041170 0.000013474 -0.000062974 9 1 0.000030817 -0.000001675 -0.000018197 10 1 0.000024705 0.000000602 -0.000006723 11 1 -0.000021654 -0.000002447 0.000011681 12 1 -0.000044363 0.000005705 0.000004729 13 1 0.000009106 0.000000263 -0.000021795 14 1 0.000000160 0.000000006 -0.000013216 15 1 0.000001763 0.000005555 -0.000015120 16 1 0.000002290 -0.000001961 -0.000001835 17 16 0.000058231 -0.000092575 -0.000024759 18 8 -0.000081404 0.000113249 -0.000025480 19 8 0.000024477 -0.000015925 0.000030244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235253 RMS 0.000072161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088490 RMS 0.000029108 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.56D-06 DEPred=-5.48D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 5.0454D-01 9.8822D-02 Trust test= 1.38D+00 RLast= 3.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01971 0.02090 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14080 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18169 0.20773 0.21706 Eigenvalues --- 0.24998 0.25032 0.28139 0.29058 0.30021 Eigenvalues --- 0.31329 0.32309 0.32804 0.33168 0.34249 Eigenvalues --- 0.35538 0.35801 0.35819 0.35903 0.36000 Eigenvalues --- 0.36014 0.37185 0.51683 0.58137 0.59135 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.62421368D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61015 -0.61015 Iteration 1 RMS(Cart)= 0.00705232 RMS(Int)= 0.00001531 Iteration 2 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R2 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R3 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R4 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73404 R5 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R6 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R7 2.80666 0.00006 -0.00013 0.00032 0.00019 2.80685 R8 2.51886 0.00004 -0.00015 0.00018 0.00003 2.51889 R9 2.84767 -0.00009 0.00022 -0.00032 -0.00011 2.84756 R10 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R11 2.82265 0.00008 -0.00002 0.00049 0.00046 2.82311 R12 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R13 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R14 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R15 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R16 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R17 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R18 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R19 3.20766 -0.00004 -0.00008 -0.00022 -0.00031 3.20735 R20 2.75190 0.00004 -0.00009 0.00010 0.00000 2.75191 A1 1.89473 -0.00006 -0.00066 -0.00128 -0.00194 1.89279 A2 2.00588 0.00001 0.00011 0.00022 0.00033 2.00621 A3 1.90084 0.00002 0.00010 0.00107 0.00116 1.90201 A4 1.99723 0.00002 -0.00007 0.00038 0.00031 1.99754 A5 1.85170 0.00001 0.00053 -0.00002 0.00051 1.85221 A6 1.80318 -0.00001 0.00009 -0.00022 -0.00013 1.80306 A7 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00920 A8 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A9 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A10 1.95446 0.00000 -0.00022 -0.00026 -0.00050 1.95397 A11 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A12 2.19277 0.00000 0.00018 0.00007 0.00026 2.19303 A13 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A14 2.17941 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 1.93885 0.00000 0.00018 0.00039 0.00057 1.93941 A17 1.98346 -0.00003 0.00003 -0.00047 -0.00043 1.98303 A18 1.79906 0.00004 0.00076 0.00040 0.00115 1.80021 A19 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A20 1.82266 -0.00005 -0.00101 -0.00085 -0.00187 1.82079 A21 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92579 A22 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A23 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A24 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A25 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A26 2.15705 0.00000 -0.00002 0.00000 -0.00003 2.15702 A27 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A28 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A29 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A30 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A31 1.68852 0.00002 -0.00020 -0.00029 -0.00051 1.68801 A32 1.86151 0.00000 -0.00046 0.00010 -0.00036 1.86116 A33 1.94635 0.00001 -0.00069 0.00019 -0.00050 1.94585 A34 2.04214 0.00001 0.00009 0.00045 0.00051 2.04266 D1 -0.91113 -0.00003 0.00073 -0.00199 -0.00126 -0.91239 D2 2.25912 0.00000 -0.00068 -0.00019 -0.00087 2.25825 D3 3.11040 -0.00002 0.00131 -0.00156 -0.00026 3.11014 D4 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00240 D5 1.09768 -0.00004 0.00106 -0.00214 -0.00108 1.09660 D6 -2.01525 0.00000 -0.00036 -0.00033 -0.00069 -2.01595 D7 0.93669 0.00004 0.00338 0.00263 0.00601 0.94270 D8 -2.20237 0.00005 0.00472 0.00516 0.00987 -2.19250 D9 -3.08005 0.00002 0.00290 0.00212 0.00503 -3.07502 D10 0.06408 0.00003 0.00424 0.00465 0.00889 0.07297 D11 -1.10388 0.00003 0.00331 0.00203 0.00535 -1.09853 D12 2.04024 0.00004 0.00465 0.00456 0.00921 2.04945 D13 -0.93279 0.00005 0.00367 0.00291 0.00659 -0.92620 D14 1.10368 0.00000 0.00323 0.00194 0.00517 1.10885 D15 -3.07274 0.00003 0.00344 0.00225 0.00569 -3.06705 D16 -0.00075 0.00005 -0.00253 0.00164 -0.00089 -0.00164 D17 -3.10127 0.00002 -0.00096 -0.00011 -0.00107 -3.10234 D18 3.10999 0.00000 -0.00101 -0.00029 -0.00131 3.10869 D19 0.00947 -0.00002 0.00056 -0.00205 -0.00149 0.00798 D20 -0.09485 -0.00002 -0.00483 -0.00279 -0.00762 -0.10247 D21 3.03933 -0.00006 -0.00329 -0.00671 -0.01001 3.02932 D22 3.04411 -0.00003 -0.00622 -0.00541 -0.01163 3.03248 D23 -0.10490 -0.00007 -0.00468 -0.00934 -0.01402 -0.11891 D24 -0.00595 -0.00002 -0.00054 -0.00226 -0.00280 -0.00874 D25 3.13578 0.00000 -0.00103 -0.00126 -0.00229 3.13349 D26 3.13854 -0.00001 0.00099 0.00062 0.00161 3.14014 D27 -0.00292 0.00001 0.00049 0.00162 0.00212 -0.00080 D28 -0.79926 0.00000 0.00308 0.00205 0.00513 -0.79414 D29 -3.05522 0.00000 0.00279 0.00175 0.00453 -3.05068 D30 1.14387 -0.00003 0.00237 0.00143 0.00380 1.14767 D31 2.34954 0.00004 0.00158 0.00587 0.00745 2.35699 D32 0.09359 0.00004 0.00129 0.00557 0.00686 0.10045 D33 -1.99051 0.00001 0.00088 0.00525 0.00612 -1.98439 D34 0.00018 0.00000 -0.00087 0.00108 0.00021 0.00040 D35 3.13374 0.00003 -0.00077 0.00268 0.00191 3.13565 D36 3.13366 -0.00004 0.00081 -0.00322 -0.00240 3.13126 D37 -0.01597 -0.00001 0.00092 -0.00162 -0.00070 -0.01667 D38 0.88648 0.00001 0.00101 -0.00139 -0.00038 0.88609 D39 -2.29332 0.00003 -0.00045 0.00023 -0.00022 -2.29354 D40 -3.13815 -0.00001 0.00128 -0.00148 -0.00020 -3.13835 D41 -0.03476 0.00001 -0.00018 0.00015 -0.00003 -0.03480 D42 -1.04153 -0.00002 0.00058 -0.00158 -0.00100 -1.04253 D43 2.06186 0.00001 -0.00088 0.00004 -0.00083 2.06103 D44 -1.02553 0.00003 0.00310 0.00176 0.00486 -1.02067 D45 -3.03076 0.00001 0.00404 0.00164 0.00568 -3.02508 D46 1.00220 0.00003 0.00320 0.00202 0.00522 1.00742 D47 -1.00304 0.00001 0.00414 0.00191 0.00605 -0.99699 D48 3.13397 0.00003 0.00265 0.00195 0.00460 3.13857 D49 1.12873 0.00001 0.00359 0.00184 0.00543 1.13416 D50 -0.05940 -0.00006 -0.00479 -0.00297 -0.00776 -0.06716 D51 1.87633 -0.00005 -0.00558 -0.00294 -0.00853 1.86780 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029125 0.001800 NO RMS Displacement 0.007051 0.001200 NO Predicted change in Energy=-3.353197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494655 -1.424843 -0.206030 2 6 0 0.074398 -1.511389 1.187618 3 6 0 -1.590252 -0.357017 -0.216193 4 6 0 -1.101647 0.944883 0.305819 5 6 0 0.302268 0.862441 0.846989 6 6 0 0.475315 -0.342207 1.713414 7 6 0 -2.827644 -0.607534 -0.643780 8 6 0 -1.802643 2.082014 0.298550 9 1 0 -0.795541 -2.394894 -0.649076 10 1 0 0.153717 -2.477435 1.663775 11 1 0 0.938595 -0.219901 2.685552 12 1 0 0.649163 1.797542 1.321924 13 1 0 -2.806501 2.160226 -0.094072 14 1 0 -1.430274 3.017640 0.688337 15 1 0 -3.144518 -1.571122 -1.018747 16 1 0 -3.618481 0.130222 -0.652679 17 16 0 1.328975 0.486458 -0.683011 18 8 0 0.534945 -0.952695 -1.106140 19 8 0 2.686422 0.231028 -0.221765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 1.529931 2.464613 0.000000 4 C 2.499206 2.862503 1.485321 0.000000 5 C 2.641137 2.408946 2.489793 1.506864 0.000000 6 C 2.407739 1.343199 2.826689 2.474820 1.493926 7 C 2.510470 3.548637 1.332940 2.508148 3.765577 8 C 3.776702 4.150454 2.501788 1.335857 2.493751 9 H 1.108071 2.216036 2.229775 3.487067 3.748817 10 H 2.241541 1.079936 3.327443 3.890019 3.441508 11 H 3.444900 2.158376 3.851493 3.344016 2.226363 12 H 3.745227 3.361163 3.467407 2.196549 1.104678 13 H 4.267305 4.839738 2.798337 2.131549 3.497755 14 H 4.627195 4.798482 3.497439 2.133222 2.769794 15 H 2.775551 3.902952 2.129292 3.501154 4.613408 16 H 3.517956 4.440601 2.131111 2.813690 4.261153 17 S 2.684438 3.010749 3.074290 2.663806 1.880529 18 O 1.446789 2.405321 2.379770 2.876259 2.676485 19 O 3.586280 3.441663 4.316917 3.890681 2.687956 6 7 8 9 10 6 C 0.000000 7 C 4.066486 0.000000 8 C 3.614938 3.028577 0.000000 9 H 3.377863 2.706313 4.685611 0.000000 10 H 2.159881 4.208308 5.145848 2.501436 0.000000 11 H 1.083808 5.041753 4.302439 4.342530 2.599331 12 H 2.182203 4.662249 2.671997 4.852682 4.317146 13 H 4.505496 2.821900 1.080741 5.010101 5.775882 14 H 3.996327 4.107197 1.079810 5.611336 5.801410 15 H 4.698737 1.081439 4.108686 2.516536 4.346917 16 H 4.751922 1.081566 2.830477 3.787508 5.137637 17 S 2.675495 4.298354 3.649150 3.580071 3.958951 18 O 2.885505 3.411733 4.080065 2.014706 3.184744 19 O 2.993745 5.593408 4.883501 4.382023 4.160003 11 12 13 14 15 11 H 0.000000 12 H 2.452209 0.000000 13 H 5.236131 3.752093 0.000000 14 H 4.481304 2.492816 1.800368 0.000000 15 H 5.676218 5.587365 3.859046 5.187438 0.000000 16 H 5.659799 4.989168 2.256606 3.863128 1.803668 17 S 3.463893 2.490150 4.500057 3.987598 4.935433 18 O 3.882892 3.670469 4.677587 4.779728 3.732096 19 O 3.422094 2.997894 5.823257 5.053779 6.154900 16 17 18 19 16 H 0.000000 17 S 4.960358 0.000000 18 O 4.316166 1.697258 0.000000 19 O 6.320416 1.456247 2.610014 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399546 -1.457983 -0.045413 2 6 0 0.173891 -1.351624 1.345062 3 6 0 -1.525095 -0.431143 -0.184801 4 6 0 -1.072920 0.939494 0.166010 5 6 0 0.333606 0.965525 0.706052 6 6 0 0.542195 -0.114567 1.716847 7 6 0 -2.755518 -0.768298 -0.570954 8 6 0 -1.805995 2.046481 0.018713 9 1 0 -0.673396 -2.484320 -0.360788 10 1 0 0.281398 -2.247099 1.939055 11 1 0 1.003309 0.142621 2.663351 12 1 0 0.654490 1.962527 1.057239 13 1 0 -2.812277 2.046252 -0.375490 14 1 0 -1.459794 3.033952 0.285239 15 1 0 -3.045428 -1.780065 -0.819530 16 1 0 -3.567037 -0.060046 -0.668945 17 16 0 1.368230 0.428014 -0.769424 18 8 0 0.614813 -1.074775 -1.003238 19 8 0 2.733105 0.271105 -0.286569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647810 0.9797862 0.8640408 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 351.2229731079 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\EndoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001856 0.000014 0.000440 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868722502E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 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 0.000107213 -0.000068362 -0.000072988 2 6 -0.000026775 0.000051796 0.000019141 3 6 -0.000049218 0.000020003 0.000009064 4 6 0.000073607 -0.000021555 0.000051050 5 6 -0.000080891 0.000007924 0.000041328 6 6 0.000022588 -0.000046804 -0.000018402 7 6 0.000012026 0.000009241 0.000039747 8 6 0.000053229 0.000049043 -0.000133464 9 1 0.000032914 0.000015521 -0.000003845 10 1 -0.000011317 0.000002828 0.000000570 11 1 -0.000007666 0.000004056 -0.000006703 12 1 -0.000027585 -0.000014987 0.000029978 13 1 -0.000013835 -0.000007862 0.000019654 14 1 -0.000019270 -0.000009796 0.000032865 15 1 0.000007151 0.000009838 -0.000015455 16 1 -0.000002558 0.000001998 0.000008850 17 16 -0.000073791 -0.000109677 -0.000098939 18 8 -0.000093824 0.000064028 0.000085938 19 8 0.000098001 0.000042768 0.000011612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133464 RMS 0.000049228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100998 RMS 0.000025448 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.90D-06 DEPred=-3.35D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 5.0454D-01 1.1630D-01 Trust test= 1.16D+00 RLast= 3.88D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14167 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21830 Eigenvalues --- 0.25001 0.25068 0.28114 0.29080 0.30084 Eigenvalues --- 0.31337 0.32309 0.32811 0.33168 0.34399 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51666 0.58148 0.59138 Eigenvalues --- 0.93678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.97356047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19693 -0.20181 0.00488 Iteration 1 RMS(Cart)= 0.00276947 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.89115 0.00003 0.00001 0.00013 0.00014 2.89129 R3 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R4 2.73404 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R5 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R6 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R9 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R10 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R11 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R12 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R13 3.55369 0.00007 -0.00002 0.00015 0.00013 3.55382 R14 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R15 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R16 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R17 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R18 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R19 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R20 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 A1 1.89279 -0.00002 -0.00038 -0.00045 -0.00082 1.89197 A2 2.00621 0.00000 0.00006 0.00009 0.00015 2.00636 A3 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A4 1.99754 0.00002 0.00006 0.00027 0.00034 1.99788 A5 1.85221 -0.00003 0.00010 0.00008 0.00017 1.85238 A6 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A7 2.00920 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A8 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A9 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A10 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A11 2.13617 0.00004 0.00004 0.00016 0.00020 2.13637 A12 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19299 A13 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A14 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A15 2.13818 0.00001 0.00001 0.00009 0.00009 2.13828 A16 1.93941 0.00002 0.00011 0.00036 0.00047 1.93988 A17 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A18 1.80021 -0.00004 0.00022 -0.00065 -0.00043 1.79979 A19 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A20 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A21 1.92579 0.00002 0.00004 0.00033 0.00037 1.92616 A22 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02681 A23 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A26 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A27 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A28 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A29 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A30 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A31 1.68801 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A32 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A33 1.94585 0.00004 -0.00009 0.00061 0.00052 1.94637 A34 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 D1 -0.91239 0.00000 -0.00025 -0.00007 -0.00032 -0.91271 D2 2.25825 0.00001 -0.00017 -0.00059 -0.00075 2.25750 D3 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D4 -0.00240 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D5 1.09660 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D6 -2.01595 -0.00002 -0.00013 -0.00066 -0.00079 -2.01674 D7 0.94270 0.00001 0.00116 0.00162 0.00278 0.94548 D8 -2.19250 0.00000 0.00191 0.00150 0.00341 -2.18909 D9 -3.07502 0.00001 0.00097 0.00158 0.00255 -3.07247 D10 0.07297 0.00001 0.00172 0.00146 0.00317 0.07614 D11 -1.09853 0.00000 0.00103 0.00164 0.00267 -1.09587 D12 2.04945 -0.00001 0.00178 0.00152 0.00329 2.05274 D13 -0.92620 0.00003 0.00127 0.00050 0.00177 -0.92443 D14 1.10885 0.00000 0.00099 0.00009 0.00109 1.10993 D15 -3.06705 0.00001 0.00109 0.00039 0.00148 -3.06557 D16 -0.00164 0.00001 -0.00015 -0.00030 -0.00046 -0.00210 D17 -3.10234 0.00001 -0.00020 -0.00036 -0.00056 -3.10290 D18 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D19 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D20 -0.10247 -0.00002 -0.00146 -0.00234 -0.00380 -0.10627 D21 3.02932 -0.00003 -0.00194 -0.00294 -0.00488 3.02444 D22 3.03248 -0.00002 -0.00224 -0.00221 -0.00445 3.02803 D23 -0.11891 -0.00002 -0.00272 -0.00281 -0.00553 -0.12444 D24 -0.00874 -0.00001 -0.00055 -0.00045 -0.00100 -0.00974 D25 3.13349 0.00000 -0.00044 -0.00027 -0.00072 3.13278 D26 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D27 -0.00080 -0.00001 0.00041 -0.00041 0.00000 -0.00080 D28 -0.79414 0.00002 0.00098 0.00183 0.00281 -0.79133 D29 -3.05068 0.00002 0.00087 0.00171 0.00258 -3.04810 D30 1.14767 0.00002 0.00073 0.00174 0.00247 1.15014 D31 2.35699 0.00002 0.00145 0.00241 0.00386 2.36086 D32 0.10045 0.00002 0.00134 0.00229 0.00363 0.10408 D33 -1.98439 0.00003 0.00120 0.00233 0.00352 -1.98086 D34 0.00040 0.00002 0.00005 0.00122 0.00127 0.00167 D35 3.13565 -0.00003 0.00038 -0.00100 -0.00062 3.13503 D36 3.13126 0.00002 -0.00048 0.00057 0.00009 3.13135 D37 -0.01667 -0.00004 -0.00015 -0.00165 -0.00180 -0.01847 D38 0.88609 -0.00001 -0.00008 -0.00028 -0.00036 0.88573 D39 -2.29354 0.00000 -0.00004 -0.00023 -0.00027 -2.29381 D40 -3.13835 -0.00001 -0.00005 -0.00013 -0.00018 -3.13853 D41 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D42 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D43 2.06103 0.00003 -0.00016 0.00032 0.00017 2.06119 D44 -1.02067 -0.00002 0.00093 -0.00010 0.00083 -1.01984 D45 -3.02508 -0.00006 0.00109 -0.00073 0.00035 -3.02473 D46 1.00742 -0.00001 0.00100 0.00007 0.00107 1.00849 D47 -0.99699 -0.00004 0.00116 -0.00056 0.00059 -0.99640 D48 3.13857 0.00001 0.00089 0.00016 0.00104 3.13961 D49 1.13416 -0.00003 0.00104 -0.00047 0.00057 1.13472 D50 -0.06716 -0.00001 -0.00149 -0.00046 -0.00195 -0.06911 D51 1.86780 0.00001 -0.00163 -0.00018 -0.00181 1.86599 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011759 0.001800 NO RMS Displacement 0.002769 0.001200 NO Predicted change in Energy=-6.027043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493984 -1.424211 -0.207716 2 6 0 0.074551 -1.512165 1.186009 3 6 0 -1.590413 -0.357117 -0.215630 4 6 0 -1.101428 0.945049 0.305333 5 6 0 0.301653 0.862231 0.848242 6 6 0 0.474510 -0.343419 1.713402 7 6 0 -2.828729 -0.608459 -0.639890 8 6 0 -1.801226 2.082907 0.294670 9 1 0 -0.793956 -2.393792 -0.652307 10 1 0 0.153912 -2.478710 1.661127 11 1 0 0.936875 -0.221989 2.686069 12 1 0 0.647620 1.796891 1.324676 13 1 0 -2.804581 2.161187 -0.099241 14 1 0 -1.429003 3.018690 0.684196 15 1 0 -3.145834 -1.572116 -1.014445 16 1 0 -3.620114 0.128728 -0.646457 17 16 0 1.329821 0.487977 -0.681289 18 8 0 0.535116 -0.949876 -1.107070 19 8 0 2.686850 0.231611 -0.219193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 C 1.530003 2.463906 0.000000 4 C 2.499120 2.862939 1.485310 0.000000 5 C 2.641194 2.409029 2.489688 1.506733 0.000000 6 C 2.407652 1.343160 2.825820 2.475154 1.493980 7 C 2.510630 3.546777 1.332890 2.508068 3.765204 8 C 3.776393 4.151815 2.501712 1.335871 2.493710 9 H 1.108030 2.216072 2.230040 3.487044 3.748826 10 H 2.241497 1.079928 3.326566 3.890525 3.441584 11 H 3.444805 2.158318 3.850363 3.344332 2.226353 12 H 3.745262 3.361174 3.467144 2.196330 1.104659 13 H 4.266814 4.840949 2.798143 2.131526 3.497671 14 H 4.627001 4.800119 3.497401 2.133267 2.769909 15 H 2.775787 3.900829 2.129240 3.501076 4.613114 16 H 3.518067 4.438582 2.131042 2.813550 4.260564 17 S 2.684586 3.010494 3.075515 2.663327 1.880601 18 O 1.446679 2.405515 2.379896 2.874700 2.676095 19 O 3.586026 3.440851 4.317591 3.890395 2.688171 6 7 8 9 10 6 C 0.000000 7 C 4.064434 0.000000 8 C 3.616467 3.028632 0.000000 9 H 3.377812 2.707004 4.685316 0.000000 10 H 2.159857 4.205790 5.147632 2.501527 0.000000 11 H 1.083793 5.038962 4.304478 4.342494 2.599293 12 H 2.182201 4.661570 2.671997 4.852672 4.317142 13 H 4.506791 2.822024 1.080748 5.009623 5.777562 14 H 3.998300 4.107146 1.079801 5.611104 5.803570 15 H 4.696566 1.081426 4.108643 2.517464 4.343837 16 H 4.749505 1.081562 2.830704 3.788180 5.134875 17 S 2.675317 4.300863 3.646882 3.579924 3.958649 18 O 2.885572 3.413251 4.076903 2.014481 3.185210 19 O 2.993331 5.595026 4.882026 4.381362 4.158992 11 12 13 14 15 11 H 0.000000 12 H 2.452128 0.000000 13 H 5.237936 3.752059 0.000000 14 H 4.484069 2.493065 1.800361 0.000000 15 H 5.673196 5.586769 3.858964 5.187330 0.000000 16 H 5.656401 4.988155 2.257305 3.863092 1.803671 17 S 3.463749 2.490492 4.497965 3.984993 4.938265 18 O 3.883186 3.670256 4.674185 4.776601 3.734321 19 O 3.421800 2.998682 5.821810 5.052145 6.156790 16 17 18 19 16 H 0.000000 17 S 4.963076 0.000000 18 O 4.317579 1.697135 0.000000 19 O 6.322257 1.456291 2.610402 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400271 -1.457599 -0.050521 2 6 0 0.173047 -1.356144 1.340324 3 6 0 -1.525810 -0.430003 -0.185121 4 6 0 -1.072070 0.939638 0.167513 5 6 0 0.333763 0.963158 0.709107 6 6 0 0.541497 -0.120462 1.716376 7 6 0 -2.757480 -0.765735 -0.568356 8 6 0 -1.803093 2.047877 0.019308 9 1 0 -0.674128 -2.482722 -0.369674 10 1 0 0.279989 -2.253622 1.931373 11 1 0 1.002118 0.133455 2.663984 12 1 0 0.654622 1.958852 1.063950 13 1 0 -2.808954 2.049254 -0.375986 14 1 0 -1.456179 3.034599 0.287640 15 1 0 -3.048498 -1.776744 -0.818660 16 1 0 -3.568963 -0.056894 -0.662254 17 16 0 1.369068 0.429828 -0.767498 18 8 0 0.613656 -1.070888 -1.007227 19 8 0 2.733519 0.269912 -0.284294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654366 0.9798839 0.8638736 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 351.2296856221 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\EndoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001234 0.000029 0.000341 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876625079E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 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 0.000036255 -0.000029944 -0.000053674 2 6 -0.000016924 -0.000000864 0.000029517 3 6 -0.000005192 -0.000002051 -0.000025008 4 6 0.000023587 0.000002457 0.000012554 5 6 -0.000007696 -0.000019445 0.000078738 6 6 0.000019833 0.000026658 -0.000003116 7 6 -0.000017435 -0.000001405 -0.000005887 8 6 -0.000003831 0.000009170 0.000002160 9 1 0.000003911 0.000008698 -0.000004529 10 1 -0.000003931 -0.000003256 0.000004681 11 1 0.000005761 0.000005137 -0.000001429 12 1 -0.000004694 -0.000013102 0.000024824 13 1 0.000003620 0.000003735 -0.000019123 14 1 0.000001993 0.000000575 -0.000010758 15 1 -0.000000948 0.000001280 -0.000004170 16 1 -0.000008471 0.000001491 0.000009166 17 16 -0.000032509 -0.000075207 -0.000088179 18 8 -0.000026496 0.000046380 0.000053963 19 8 0.000033166 0.000039694 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088179 RMS 0.000026647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057405 RMS 0.000016354 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.90D-07 DEPred=-6.03D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03466 0.04937 0.05121 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12532 Eigenvalues --- 0.14165 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21016 0.21553 Eigenvalues --- 0.24945 0.25040 0.28060 0.29033 0.30749 Eigenvalues --- 0.31249 0.32017 0.32808 0.33168 0.34242 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37146 0.51979 0.58138 0.59444 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.27270157D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45552 -0.32820 -0.31932 0.19200 Iteration 1 RMS(Cart)= 0.00202736 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R3 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R4 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R5 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R6 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.51880 0.00002 0.00001 -0.00001 -0.00001 2.51879 R9 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R10 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R11 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R12 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R13 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R14 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R15 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R16 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R17 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R18 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R19 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R20 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 A1 1.89197 0.00001 -0.00041 -0.00003 -0.00045 1.89152 A2 2.00636 0.00001 0.00008 0.00007 0.00014 2.00651 A3 1.90238 0.00001 0.00029 -0.00011 0.00017 1.90255 A4 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A5 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A6 1.80293 0.00000 -0.00011 0.00005 -0.00006 1.80287 A7 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A8 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A9 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A10 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A11 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A12 2.19299 0.00000 -0.00004 0.00002 -0.00002 2.19297 A13 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A14 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 1.93988 0.00002 0.00023 0.00025 0.00048 1.94036 A17 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A18 1.79979 -0.00005 -0.00029 -0.00054 -0.00082 1.79896 A19 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A20 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82065 A21 1.92616 0.00001 0.00021 0.00012 0.00033 1.92650 A22 2.02681 -0.00001 0.00006 0.00003 0.00009 2.02690 A23 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A26 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A27 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A29 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A31 1.68770 -0.00002 -0.00014 -0.00009 -0.00023 1.68748 A32 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A33 1.94637 0.00003 0.00039 0.00032 0.00071 1.94708 A34 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 D1 -0.91271 0.00000 -0.00054 0.00007 -0.00047 -0.91318 D2 2.25750 0.00000 -0.00024 -0.00023 -0.00047 2.25703 D3 3.10995 -0.00001 -0.00053 0.00013 -0.00040 3.10956 D4 -0.00302 0.00000 -0.00023 -0.00017 -0.00040 -0.00341 D5 1.09623 -0.00002 -0.00064 0.00010 -0.00053 1.09570 D6 -2.01674 -0.00002 -0.00034 -0.00020 -0.00053 -2.01727 D7 0.94548 -0.00001 0.00097 0.00060 0.00157 0.94706 D8 -2.18909 -0.00001 0.00132 0.00077 0.00209 -2.18700 D9 -3.07247 0.00000 0.00089 0.00062 0.00150 -3.07097 D10 0.07614 0.00000 0.00124 0.00078 0.00202 0.07816 D11 -1.09587 -0.00001 0.00085 0.00070 0.00155 -1.09432 D12 2.05274 -0.00001 0.00121 0.00086 0.00207 2.05481 D13 -0.92443 0.00001 0.00049 -0.00014 0.00035 -0.92408 D14 1.10993 0.00001 0.00013 -0.00018 -0.00005 1.10989 D15 -3.06557 0.00000 0.00032 -0.00019 0.00013 -3.06544 D16 -0.00210 0.00001 0.00047 -0.00025 0.00023 -0.00187 D17 -3.10290 0.00001 -0.00009 0.00014 0.00005 -3.10286 D18 3.10869 0.00000 0.00015 0.00007 0.00023 3.10891 D19 0.00788 0.00000 -0.00041 0.00046 0.00005 0.00793 D20 -0.10627 -0.00001 -0.00118 -0.00104 -0.00222 -0.10849 D21 3.02444 -0.00002 -0.00246 -0.00127 -0.00373 3.02071 D22 3.02803 -0.00001 -0.00155 -0.00121 -0.00276 3.02527 D23 -0.12444 -0.00002 -0.00283 -0.00144 -0.00427 -0.12871 D24 -0.00974 0.00000 -0.00064 0.00003 -0.00062 -0.01036 D25 3.13278 -0.00001 -0.00029 -0.00060 -0.00089 3.13189 D26 3.13986 0.00000 -0.00023 0.00021 -0.00002 3.13984 D27 -0.00080 -0.00001 0.00011 -0.00041 -0.00030 -0.00110 D28 -0.79133 0.00000 0.00096 0.00086 0.00182 -0.78950 D29 -3.04810 0.00000 0.00088 0.00078 0.00166 -3.04644 D30 1.15014 0.00001 0.00086 0.00089 0.00175 1.15189 D31 2.36086 0.00001 0.00221 0.00108 0.00329 2.36415 D32 0.10408 0.00001 0.00212 0.00101 0.00313 0.10721 D33 -1.98086 0.00002 0.00211 0.00111 0.00322 -1.97764 D34 0.00167 -0.00001 0.00088 -0.00057 0.00031 0.00197 D35 3.13503 0.00001 0.00020 0.00062 0.00082 3.13585 D36 3.13135 -0.00002 -0.00052 -0.00082 -0.00134 3.13001 D37 -0.01847 0.00000 -0.00120 0.00037 -0.00083 -0.01930 D38 0.88573 -0.00002 -0.00053 -0.00018 -0.00071 0.88502 D39 -2.29381 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D40 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D41 -0.03488 -0.00001 0.00002 -0.00025 -0.00023 -0.03511 D42 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D43 2.06119 0.00002 0.00025 -0.00010 0.00014 2.06133 D44 -1.01984 -0.00002 0.00002 -0.00033 -0.00031 -1.02015 D45 -3.02473 -0.00004 -0.00039 -0.00062 -0.00101 -3.02574 D46 1.00849 -0.00001 0.00014 -0.00021 -0.00006 1.00843 D47 -0.99640 -0.00003 -0.00026 -0.00050 -0.00076 -0.99716 D48 3.13961 0.00000 0.00023 -0.00029 -0.00007 3.13954 D49 1.13472 -0.00002 -0.00018 -0.00059 -0.00077 1.13396 D50 -0.06911 0.00001 -0.00037 0.00024 -0.00013 -0.06925 D51 1.86599 0.00001 -0.00016 0.00020 0.00005 1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008645 0.001800 NO RMS Displacement 0.002027 0.001200 NO Predicted change in Energy=-2.930933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493663 -1.423947 -0.208601 2 6 0 0.074500 -1.512958 1.185245 3 6 0 -1.590605 -0.357280 -0.215150 4 6 0 -1.101392 0.944967 0.305524 5 6 0 0.301189 0.861820 0.849625 6 6 0 0.474172 -0.344577 1.713664 7 6 0 -2.829485 -0.609035 -0.637507 8 6 0 -1.800152 2.083455 0.292113 9 1 0 -0.793072 -2.393146 -0.654326 10 1 0 0.153839 -2.479875 1.659620 11 1 0 0.936287 -0.223832 2.686531 12 1 0 0.646637 1.796020 1.327310 13 1 0 -2.802694 2.162102 -0.103816 14 1 0 -1.427702 3.019506 0.680753 15 1 0 -3.146756 -1.572681 -1.011932 16 1 0 -3.621282 0.127734 -0.642264 17 16 0 1.329630 0.489385 -0.680359 18 8 0 0.535209 -0.948133 -1.107293 19 8 0 2.686982 0.233889 -0.218651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507825 0.000000 3 C 1.530066 2.463589 0.000000 4 C 2.499082 2.863219 1.485354 0.000000 5 C 2.641280 2.409065 2.489746 1.506716 0.000000 6 C 2.407664 1.343160 2.825560 2.475517 1.493947 7 C 2.510798 3.545790 1.332887 2.508093 3.765115 8 C 3.776175 4.152853 2.501683 1.335889 2.493762 9 H 1.108000 2.216175 2.230175 3.487029 3.748877 10 H 2.241538 1.079933 3.326147 3.890851 3.441617 11 H 3.444825 2.158329 3.850032 3.344761 2.226256 12 H 3.745330 3.361080 3.467151 2.196348 1.104648 13 H 4.266421 4.842105 2.798007 2.131526 3.497695 14 H 4.626841 4.801495 3.497409 2.133305 2.770053 15 H 2.776035 3.899698 2.129241 3.501108 4.613081 16 H 3.518207 4.437394 2.131037 2.813541 4.260328 17 S 2.684733 3.010847 3.075879 2.662591 1.880758 18 O 1.446590 2.405620 2.379938 2.873733 2.675859 19 O 3.586785 3.442014 4.318245 3.890009 2.688405 6 7 8 9 10 6 C 0.000000 7 C 4.063507 0.000000 8 C 3.617830 3.028733 0.000000 9 H 3.377857 2.707455 4.685074 0.000000 10 H 2.159868 4.204409 5.148994 2.501701 0.000000 11 H 1.083790 5.037722 4.306380 4.342572 2.599327 12 H 2.182010 4.661353 2.672270 4.852706 4.317008 13 H 4.508273 2.822188 1.080757 5.009184 5.779165 14 H 4.000135 4.107202 1.079792 5.610882 5.805398 15 H 4.695555 1.081420 4.108675 2.518110 4.342133 16 H 4.748286 1.081571 2.830975 3.788635 5.133209 17 S 2.675564 4.301930 3.644489 3.579878 3.959102 18 O 2.885446 3.414212 4.074650 2.014342 3.185512 19 O 2.994160 5.596192 4.880179 4.381997 4.160436 11 12 13 14 15 11 H 0.000000 12 H 2.451771 0.000000 13 H 5.240105 3.752335 0.000000 14 H 4.486740 2.493559 1.800359 0.000000 15 H 5.671796 5.586594 3.858971 5.187342 0.000000 16 H 5.654725 4.987738 2.258022 3.863225 1.803675 17 S 3.464007 2.490886 4.495163 3.982088 4.939645 18 O 3.883114 3.670161 4.671415 4.774127 3.735776 19 O 3.422649 2.998877 5.819599 5.049675 6.158368 16 17 18 19 16 H 0.000000 17 S 4.964250 0.000000 18 O 4.318583 1.697008 0.000000 19 O 6.323362 1.456316 2.610936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401327 -1.457390 -0.054524 2 6 0 0.171784 -1.360342 1.336757 3 6 0 -1.526370 -0.428704 -0.185607 4 6 0 -1.071070 0.939833 0.169481 5 6 0 0.334312 0.960701 0.712308 6 6 0 0.541166 -0.126025 1.716357 7 6 0 -2.758924 -0.762658 -0.567540 8 6 0 -1.800006 2.049394 0.020726 9 1 0 -0.675636 -2.481345 -0.376912 10 1 0 0.277857 -2.259577 1.925299 11 1 0 1.001828 0.124869 2.664747 12 1 0 0.655642 1.955049 1.070452 13 1 0 -2.805076 2.052683 -0.376587 14 1 0 -1.451910 3.035398 0.290126 15 1 0 -3.051096 -1.772854 -0.819750 16 1 0 -3.570121 -0.053047 -0.658136 17 16 0 1.369284 0.431108 -0.766074 18 8 0 0.612682 -1.068188 -1.009998 19 8 0 2.733890 0.269718 -0.283727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654139 0.9799927 0.8638250 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 351.2281297992 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\EndoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001124 0.000001 0.000373 Ang= -0.14 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) = -0.340880379387E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9990 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 -0.000018307 0.000017464 0.000000342 2 6 0.000007185 -0.000015678 0.000002970 3 6 0.000002285 -0.000010338 0.000000042 4 6 0.000006792 0.000014688 -0.000031101 5 6 -0.000003183 -0.000022379 0.000067914 6 6 -0.000005510 0.000032526 -0.000014067 7 6 -0.000007053 -0.000005190 0.000007387 8 6 0.000009225 -0.000007791 -0.000007850 9 1 -0.000007738 0.000001155 -0.000000943 10 1 -0.000001951 0.000000580 0.000000819 11 1 0.000008561 -0.000001932 0.000002428 12 1 0.000000780 -0.000004760 0.000003845 13 1 -0.000000430 -0.000000786 0.000001309 14 1 -0.000000657 -0.000002548 0.000004323 15 1 0.000000206 0.000000704 -0.000004925 16 1 -0.000001359 0.000002131 -0.000002752 17 16 0.000010435 -0.000034334 -0.000034224 18 8 0.000028988 0.000016991 0.000012529 19 8 -0.000028269 0.000019498 -0.000008046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067914 RMS 0.000015828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032320 RMS 0.000007847 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.75D-07 DEPred=-2.93D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03578 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12301 Eigenvalues --- 0.14083 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17899 0.20811 0.21302 Eigenvalues --- 0.24961 0.25044 0.28102 0.28826 0.30709 Eigenvalues --- 0.31337 0.32048 0.32816 0.33167 0.34134 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51966 0.58225 0.59385 Eigenvalues --- 0.94192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.87260472D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28605 -0.25454 -0.13384 0.11810 -0.01576 Iteration 1 RMS(Cart)= 0.00037150 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R3 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R4 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R5 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R6 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R9 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R10 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R11 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R12 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R14 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R15 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R16 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R17 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R19 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R20 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 A1 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A2 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A3 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A4 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A5 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A6 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A7 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A8 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A9 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A10 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A11 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A12 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A13 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A14 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A17 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A18 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A19 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A20 1.82065 0.00001 0.00020 -0.00001 0.00019 1.82084 A21 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A22 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A23 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A29 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A30 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A31 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A32 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D2 2.25703 0.00000 -0.00009 0.00007 -0.00002 2.25702 D3 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D4 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D5 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D6 -2.01727 0.00000 -0.00012 0.00015 0.00004 -2.01723 D7 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D8 -2.18700 0.00000 -0.00018 0.00030 0.00011 -2.18689 D9 -3.07097 0.00000 0.00007 0.00007 0.00014 -3.07082 D10 0.07816 0.00000 -0.00012 0.00024 0.00012 0.07828 D11 -1.09432 0.00000 0.00007 0.00013 0.00019 -1.09412 D12 2.05481 0.00000 -0.00013 0.00029 0.00017 2.05498 D13 -0.92408 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D14 1.10989 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D15 -3.06544 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D16 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D17 -3.10286 0.00000 0.00008 0.00018 0.00026 -3.10259 D18 3.10891 0.00000 0.00017 -0.00005 0.00013 3.10904 D19 0.00793 0.00000 0.00018 -0.00001 0.00016 0.00809 D20 -0.10849 -0.00001 -0.00010 -0.00019 -0.00029 -0.10878 D21 3.02071 0.00000 -0.00028 -0.00009 -0.00037 3.02034 D22 3.02527 -0.00001 0.00010 -0.00036 -0.00026 3.02501 D23 -0.12871 0.00000 -0.00008 -0.00026 -0.00034 -0.12905 D24 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D25 3.13189 0.00000 -0.00007 0.00010 0.00003 3.13192 D26 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D27 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D28 -0.78950 0.00001 0.00017 0.00022 0.00038 -0.78912 D29 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D30 1.15189 0.00001 0.00025 0.00018 0.00043 1.15232 D31 2.36415 0.00000 0.00034 0.00011 0.00046 2.36460 D32 0.10721 0.00000 0.00034 -0.00002 0.00032 0.10753 D33 -1.97764 0.00001 0.00043 0.00008 0.00051 -1.97714 D34 0.00197 0.00000 0.00008 -0.00003 0.00005 0.00203 D35 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D36 3.13001 0.00000 -0.00011 0.00009 -0.00003 3.12998 D37 -0.01930 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D38 0.88502 -0.00001 -0.00015 -0.00021 -0.00036 0.88466 D39 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D40 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D41 -0.03511 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 D42 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D43 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D44 -1.02015 -0.00001 -0.00048 -0.00016 -0.00064 -1.02079 D45 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D46 1.00843 0.00000 -0.00044 -0.00010 -0.00053 1.00790 D47 -0.99716 -0.00001 -0.00071 -0.00009 -0.00080 -0.99796 D48 3.13954 0.00000 -0.00039 -0.00008 -0.00047 3.13908 D49 1.13396 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D50 -0.06925 0.00001 0.00057 0.00021 0.00078 -0.06847 D51 1.86604 0.00000 0.00069 0.00011 0.00080 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002375 0.001800 NO RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-4.731054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493717 -1.424017 -0.208497 2 6 0 0.074399 -1.513156 1.185362 3 6 0 -1.590638 -0.357340 -0.215055 4 6 0 -1.101341 0.944912 0.305548 5 6 0 0.301117 0.861648 0.849957 6 6 0 0.474190 -0.344815 1.713795 7 6 0 -2.829546 -0.609052 -0.637376 8 6 0 -1.799906 2.083500 0.291755 9 1 0 -0.793174 -2.393161 -0.654307 10 1 0 0.153691 -2.480104 1.659684 11 1 0 0.936511 -0.224183 2.686590 12 1 0 0.646563 1.795754 1.327814 13 1 0 -2.802344 2.162232 -0.104422 14 1 0 -1.427455 3.019518 0.680466 15 1 0 -3.146832 -1.572644 -1.011934 16 1 0 -3.621308 0.127764 -0.642155 17 16 0 1.329219 0.489629 -0.680467 18 8 0 0.535311 -0.948218 -1.107032 19 8 0 2.686902 0.235146 -0.219240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 1.530059 2.463621 0.000000 4 C 2.499055 2.863309 1.485362 0.000000 5 C 2.641278 2.409064 2.489763 1.506719 0.000000 6 C 2.407640 1.343166 2.825621 2.475652 1.493896 7 C 2.510818 3.545797 1.332895 2.508108 3.765125 8 C 3.776118 4.153010 2.501670 1.335877 2.493754 9 H 1.107998 2.216185 2.230125 3.486979 3.748875 10 H 2.241552 1.079933 3.326177 3.890954 3.441612 11 H 3.444805 2.158327 3.850163 3.344994 2.226203 12 H 3.745320 3.361034 3.467179 2.196390 1.104643 13 H 4.266354 4.842280 2.797985 2.131515 3.497689 14 H 4.626784 4.801627 3.497393 2.133285 2.770035 15 H 2.776080 3.899741 2.129253 3.501126 4.613108 16 H 3.518226 4.437419 2.131047 2.813558 4.260328 17 S 2.684752 3.011152 3.075635 2.662166 1.880848 18 O 1.446599 2.405549 2.380003 2.873665 2.675867 19 O 3.587377 3.443057 4.318380 3.889724 2.688430 6 7 8 9 10 6 C 0.000000 7 C 4.063558 0.000000 8 C 3.618069 3.028743 0.000000 9 H 3.377846 2.707423 4.684980 0.000000 10 H 2.159885 4.204405 5.149199 2.501733 0.000000 11 H 1.083800 5.037863 4.306810 4.342565 2.599331 12 H 2.181910 4.661373 2.672345 4.852696 4.316946 13 H 4.508534 2.822197 1.080758 5.009066 5.779403 14 H 4.000345 4.107200 1.079790 5.610795 5.805578 15 H 4.695632 1.081421 4.108674 2.518105 4.342175 16 H 4.748361 1.081577 2.831006 3.788608 5.133231 17 S 2.675792 4.301661 3.643771 3.579904 3.959480 18 O 2.885290 3.414363 4.074452 2.014371 3.185440 19 O 2.994842 5.596313 4.879445 4.382717 4.161742 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 H 5.240588 3.752408 0.000000 14 H 4.487144 2.493633 1.800364 0.000000 15 H 5.671959 5.586624 3.858957 5.187333 0.000000 16 H 5.654920 4.987754 2.258078 3.863232 1.803677 17 S 3.464220 2.491019 4.494357 3.981423 4.939420 18 O 3.882880 3.670182 4.671195 4.773942 3.735924 19 O 3.423259 2.998643 5.818821 5.048776 6.158646 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 4.318718 1.696954 0.000000 19 O 6.323283 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401732 -1.457390 -0.055164 2 6 0 0.171277 -1.361352 1.336232 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334554 0.960017 0.713195 6 6 0 0.541117 -0.127374 1.716508 7 6 0 -2.759103 -0.761647 -0.567949 8 6 0 -1.799090 2.049831 0.021329 9 1 0 -0.676371 -2.481055 -0.378188 10 1 0 0.277004 -2.260959 1.924268 11 1 0 1.002002 0.122782 2.664996 12 1 0 0.656154 1.954014 1.072054 13 1 0 -2.804034 2.053677 -0.376303 14 1 0 -1.450720 3.035570 0.291332 15 1 0 -3.051571 -1.771590 -0.820835 16 1 0 -3.570050 -0.051706 -0.658257 17 16 0 1.369112 0.431231 -0.765880 18 8 0 0.612607 -1.067986 -1.010218 19 8 0 2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 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 351.2264863696 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\EndoPdtFromIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000001 0.000106 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880978395E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 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 -0.000019095 0.000011623 0.000011870 2 6 0.000010355 -0.000009871 -0.000004582 3 6 0.000001646 -0.000003765 -0.000004751 4 6 -0.000000478 -0.000004696 -0.000006052 5 6 -0.000003627 -0.000006650 0.000028591 6 6 -0.000005780 0.000017939 -0.000012865 7 6 0.000006126 0.000001877 -0.000003766 8 6 -0.000006272 0.000001815 0.000005035 9 1 -0.000001477 -0.000000650 -0.000002721 10 1 -0.000000705 0.000002454 -0.000000768 11 1 0.000003261 -0.000002502 0.000002389 12 1 0.000000454 -0.000000568 -0.000002527 13 1 0.000000934 0.000001194 -0.000002407 14 1 0.000001426 0.000001925 -0.000000734 15 1 -0.000000812 -0.000000901 0.000003335 16 1 0.000000242 -0.000000746 0.000001851 17 16 0.000019697 -0.000014957 -0.000003550 18 8 0.000017175 0.000001994 -0.000001003 19 8 -0.000023071 0.000004485 -0.000007342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028591 RMS 0.000008472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024618 RMS 0.000003877 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.99D-08 DEPred=-4.73D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.81D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03058 Eigenvalues --- 0.03796 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10570 0.11799 0.12308 Eigenvalues --- 0.14188 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20508 0.21314 Eigenvalues --- 0.24975 0.25051 0.28105 0.28682 0.30396 Eigenvalues --- 0.31435 0.32159 0.32816 0.33167 0.33886 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37448 0.51873 0.58403 0.59578 Eigenvalues --- 0.93829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.10348414D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11409 -0.08288 -0.07358 0.04161 0.00077 Iteration 1 RMS(Cart)= 0.00006919 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R3 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R4 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R5 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R6 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R12 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R14 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20678 -0.00001 -0.00001 -0.00003 -0.00004 3.20674 R20 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 A1 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A2 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A3 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A4 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A5 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A6 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A7 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A8 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A9 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A10 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A11 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A17 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A18 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A19 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A20 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A21 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A22 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A23 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A29 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A32 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A33 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D2 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D3 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D4 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D5 1.09565 0.00001 -0.00001 0.00011 0.00011 1.09575 D6 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D7 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D8 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D9 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D10 0.07828 0.00000 -0.00007 0.00012 0.00005 0.07833 D11 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D12 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D13 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D14 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D15 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D16 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D17 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D18 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D19 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D20 -0.10878 0.00000 0.00006 -0.00005 0.00001 -0.10877 D21 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D22 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D23 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D24 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D25 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D26 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D27 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D28 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D29 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D30 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D31 2.36460 0.00000 -0.00001 0.00008 0.00006 2.36467 D32 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D33 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D34 0.00203 0.00000 -0.00004 -0.00002 -0.00006 0.00197 D35 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D36 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D37 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D38 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D39 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D40 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D41 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D42 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D43 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D44 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D45 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D46 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D47 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D48 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D49 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00018 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.060847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5301 -DE/DX = 0.0 ! ! R3 R(1,9) 1.108 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4466 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3432 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0799 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0808 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3785 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.9652 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0028 -DE/DX = 0.0 ! ! A4 A(3,1,9) 114.475 -DE/DX = 0.0 ! ! A5 A(3,1,18) 106.1415 -DE/DX = 0.0 ! ! A6 A(9,1,18) 103.2986 -DE/DX = 0.0 ! ! A7 A(1,2,6) 115.1134 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.1182 -DE/DX = 0.0 ! ! A9 A(6,2,10) 125.7454 -DE/DX = 0.0 ! ! A10 A(1,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(1,3,7) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,7) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,8) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,8) 122.5186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3265 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.3841 -DE/DX = 0.0 ! ! A22 A(2,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(2,6,11) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,11) 118.5908 -DE/DX = 0.0 ! ! A25 A(3,7,15) 123.4164 -DE/DX = 0.0 ! ! A26 A(3,7,16) 123.5851 -DE/DX = 0.0 ! ! A27 A(15,7,16) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,8,13) 123.4292 -DE/DX = 0.0 ! ! A29 A(4,8,14) 123.6929 -DE/DX = 0.0 ! ! A30 A(13,8,14) 112.8765 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.6843 -DE/DX = 0.0 ! ! A32 A(5,17,19) 106.6462 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(1,18,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -52.3277 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 129.3175 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 178.1604 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.1944 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 62.7759 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -115.579 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 54.2705 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -125.2993 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -175.9453 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) 4.4849 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -62.6885 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 117.7417 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -52.9814 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 63.5586 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) -175.6714 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) -0.0943 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -177.7654 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) 178.1348 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) 0.4637 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) 173.0528 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 173.3202 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -7.394 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -0.6043 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) 179.446 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.8867 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) -0.0629 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 66.0232 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 135.4818 -DE/DX = 0.0 ! ! D32 D(8,4,5,12) 6.1609 -DE/DX = 0.0 ! ! D33 D(8,4,5,17) -113.2816 -DE/DX = 0.0 ! ! D34 D(3,4,8,13) 0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,8,14) 179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,8,13) 179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,8,14) -1.1193 -DE/DX = 0.0 ! ! D38 D(4,5,6,2) 50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -131.479 -DE/DX = 0.0 ! ! D40 D(12,5,6,2) -179.8558 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) -2.0221 -DE/DX = 0.0 ! ! D42 D(17,5,6,2) -59.7291 -DE/DX = 0.0 ! ! D43 D(17,5,6,11) 118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -58.4867 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -173.4137 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 57.7482 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) -57.1788 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 179.8558 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 64.9289 -DE/DX = 0.0 ! ! D50 D(5,17,18,1) -3.9229 -DE/DX = 0.0 ! ! D51 D(19,17,18,1) 106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493717 -1.424017 -0.208497 2 6 0 0.074399 -1.513156 1.185362 3 6 0 -1.590638 -0.357340 -0.215055 4 6 0 -1.101341 0.944912 0.305548 5 6 0 0.301117 0.861648 0.849957 6 6 0 0.474190 -0.344815 1.713795 7 6 0 -2.829546 -0.609052 -0.637376 8 6 0 -1.799906 2.083500 0.291755 9 1 0 -0.793174 -2.393161 -0.654307 10 1 0 0.153691 -2.480104 1.659684 11 1 0 0.936511 -0.224183 2.686590 12 1 0 0.646563 1.795754 1.327814 13 1 0 -2.802344 2.162232 -0.104422 14 1 0 -1.427455 3.019518 0.680466 15 1 0 -3.146832 -1.572644 -1.011934 16 1 0 -3.621308 0.127764 -0.642155 17 16 0 1.329219 0.489629 -0.680467 18 8 0 0.535311 -0.948218 -1.107032 19 8 0 2.686902 0.235146 -0.219240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 1.530059 2.463621 0.000000 4 C 2.499055 2.863309 1.485362 0.000000 5 C 2.641278 2.409064 2.489763 1.506719 0.000000 6 C 2.407640 1.343166 2.825621 2.475652 1.493896 7 C 2.510818 3.545797 1.332895 2.508108 3.765125 8 C 3.776118 4.153010 2.501670 1.335877 2.493754 9 H 1.107998 2.216185 2.230125 3.486979 3.748875 10 H 2.241552 1.079933 3.326177 3.890954 3.441612 11 H 3.444805 2.158327 3.850163 3.344994 2.226203 12 H 3.745320 3.361034 3.467179 2.196390 1.104643 13 H 4.266354 4.842280 2.797985 2.131515 3.497689 14 H 4.626784 4.801627 3.497393 2.133285 2.770035 15 H 2.776080 3.899741 2.129253 3.501126 4.613108 16 H 3.518226 4.437419 2.131047 2.813558 4.260328 17 S 2.684752 3.011152 3.075635 2.662166 1.880848 18 O 1.446599 2.405549 2.380003 2.873665 2.675867 19 O 3.587377 3.443057 4.318380 3.889724 2.688430 6 7 8 9 10 6 C 0.000000 7 C 4.063558 0.000000 8 C 3.618069 3.028743 0.000000 9 H 3.377846 2.707423 4.684980 0.000000 10 H 2.159885 4.204405 5.149199 2.501733 0.000000 11 H 1.083800 5.037863 4.306810 4.342565 2.599331 12 H 2.181910 4.661373 2.672345 4.852696 4.316946 13 H 4.508534 2.822197 1.080758 5.009066 5.779403 14 H 4.000345 4.107200 1.079790 5.610795 5.805578 15 H 4.695632 1.081421 4.108674 2.518105 4.342175 16 H 4.748361 1.081577 2.831006 3.788608 5.133231 17 S 2.675792 4.301661 3.643771 3.579904 3.959480 18 O 2.885290 3.414363 4.074452 2.014371 3.185440 19 O 2.994842 5.596313 4.879445 4.382717 4.161742 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 H 5.240588 3.752408 0.000000 14 H 4.487144 2.493633 1.800364 0.000000 15 H 5.671959 5.586624 3.858957 5.187333 0.000000 16 H 5.654920 4.987754 2.258078 3.863232 1.803677 17 S 3.464220 2.491019 4.494357 3.981423 4.939420 18 O 3.882880 3.670182 4.671195 4.773942 3.735924 19 O 3.423259 2.998643 5.818821 5.048776 6.158646 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 4.318718 1.696954 0.000000 19 O 6.323283 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401732 -1.457390 -0.055164 2 6 0 0.171277 -1.361352 1.336232 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334554 0.960017 0.713195 6 6 0 0.541117 -0.127374 1.716508 7 6 0 -2.759103 -0.761647 -0.567949 8 6 0 -1.799090 2.049831 0.021329 9 1 0 -0.676371 -2.481055 -0.378188 10 1 0 0.277004 -2.260959 1.924268 11 1 0 1.002002 0.122782 2.664996 12 1 0 0.656154 1.954014 1.072054 13 1 0 -2.804034 2.053677 -0.376303 14 1 0 -1.450720 3.035570 0.291332 15 1 0 -3.051571 -1.771590 -0.820835 16 1 0 -3.570050 -0.051706 -0.658257 17 16 0 1.369112 0.431231 -0.765880 18 8 0 0.612607 -1.067986 -1.010218 19 8 0 2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269315 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845601 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818491 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838194 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572709 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659602 Mulliken charges: 1 1 C 0.161631 2 C -0.269315 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 C -0.320848 8 C -0.384550 9 H 0.149294 10 H 0.169317 11 H 0.154399 12 H 0.181509 13 H 0.165137 14 H 0.161806 15 H 0.158994 16 H 0.159421 17 S 1.187507 18 O -0.572709 19 O -0.659602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310925 2 C -0.099998 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 7 C -0.002433 8 C -0.057606 17 S 1.187507 18 O -0.572709 19 O -0.659602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264863696D+02 E-N=-6.304227957326D+02 KE=-3.450288688998D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|YRT13|20-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.4937167253,-1.4240174663,-0.2084970861|C,0.0743 99245,-1.5131559119,1.1853621379|C,-1.5906379155,-0.3573403277,-0.2150 550835|C,-1.1013407688,0.9449123468,0.3055476222|C,0.301116714,0.86164 78805,0.8499565213|C,0.474189736,-0.3448149949,1.7137952926|C,-2.82954 64191,-0.6090524527,-0.6373759788|C,-1.7999061378,2.0835002906,0.29175 50166|H,-0.7931740132,-2.3931607871,-0.6543073381|H,0.1536914845,-2.48 01035474,1.6596840792|H,0.936510717,-0.2241829052,2.6865903156|H,0.646 5625573,1.7957543943,1.3278144174|H,-2.8023443744,2.1622320998,-0.1044 223621|H,-1.4274551006,3.0195181724,0.6804660464|H,-3.1468321339,-1.57 26436843,-1.0119339676|H,-3.6213079103,0.1277641703,-0.6421552641|S,1. 3292190796,0.4896292181,-0.6804666687|O,0.5353105757,-0.9482175337,-1. 1070320047|O,2.68690239,0.2351460386,-0.2192396956||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0340881|RMSD=3.861e-009|RMSF=8.472e-006|Dipole= -1.4275471,0.4469627,0.2617788|PG=C01 [X(C8H8O2S1)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 17:27:32 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\EndoPdtFromIRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4937167253,-1.4240174663,-0.2084970861 C,0,0.074399245,-1.5131559119,1.1853621379 C,0,-1.5906379155,-0.3573403277,-0.2150550835 C,0,-1.1013407688,0.9449123468,0.3055476222 C,0,0.301116714,0.8616478805,0.8499565213 C,0,0.474189736,-0.3448149949,1.7137952926 C,0,-2.8295464191,-0.6090524527,-0.6373759788 C,0,-1.7999061378,2.0835002906,0.2917550166 H,0,-0.7931740132,-2.3931607871,-0.6543073381 H,0,0.1536914845,-2.4801035474,1.6596840792 H,0,0.936510717,-0.2241829052,2.6865903156 H,0,0.6465625573,1.7957543943,1.3278144174 H,0,-2.8023443744,2.1622320998,-0.1044223621 H,0,-1.4274551006,3.0195181724,0.6804660464 H,0,-3.1468321339,-1.5726436843,-1.0119339676 H,0,-3.6213079103,0.1277641703,-0.6421552641 S,0,1.3292190796,0.4896292181,-0.6804666687 O,0,0.5353105757,-0.9482175337,-1.1070320047 O,0,2.68690239,0.2351460386,-0.2192396956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5301 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.108 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3432 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0799 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8808 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(8,14) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3785 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 114.9652 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.0028 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 114.475 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 106.1415 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 103.2986 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 115.1134 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.1182 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 125.7454 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 111.9343 calculate D2E/DX2 analytically ! ! A11 A(1,3,7) 122.4163 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 125.6478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6318 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 124.8457 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 122.5186 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1861 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6192 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 103.0452 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.3265 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.3841 calculate D2E/DX2 analytically ! ! A22 A(2,6,5) 116.1358 calculate D2E/DX2 analytically ! ! A23 A(2,6,11) 125.2338 calculate D2E/DX2 analytically ! ! A24 A(5,6,11) 118.5908 calculate D2E/DX2 analytically ! ! A25 A(3,7,15) 123.4164 calculate D2E/DX2 analytically ! ! A26 A(3,7,16) 123.5851 calculate D2E/DX2 analytically ! ! A27 A(15,7,16) 112.9984 calculate D2E/DX2 analytically ! ! A28 A(4,8,13) 123.4292 calculate D2E/DX2 analytically ! ! A29 A(4,8,14) 123.6929 calculate D2E/DX2 analytically ! ! A30 A(13,8,14) 112.8765 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 96.6843 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 106.6462 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(1,18,17) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -52.3277 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 129.3175 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 178.1604 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -0.1944 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,6) 62.7759 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) -115.579 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 54.2705 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,7) -125.2993 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -175.9453 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,7) 4.4849 calculate D2E/DX2 analytically ! ! D11 D(18,1,3,4) -62.6885 calculate D2E/DX2 analytically ! ! D12 D(18,1,3,7) 117.7417 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) -52.9814 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,17) 63.5586 calculate D2E/DX2 analytically ! ! D15 D(9,1,18,17) -175.6714 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,11) -177.7654 calculate D2E/DX2 analytically ! ! D18 D(10,2,6,5) 178.1348 calculate D2E/DX2 analytically ! ! D19 D(10,2,6,11) 0.4637 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,5) -6.2329 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) 173.0528 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) 173.3202 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,8) -7.394 calculate D2E/DX2 analytically ! ! D24 D(1,3,7,15) -0.6043 calculate D2E/DX2 analytically ! ! D25 D(1,3,7,16) 179.446 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,15) 179.8867 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,16) -0.0629 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -45.2134 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.5343 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 66.0232 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 135.4818 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,12) 6.1609 calculate D2E/DX2 analytically ! ! D33 D(8,4,5,17) -113.2816 calculate D2E/DX2 analytically ! ! D34 D(3,4,8,13) 0.1163 calculate D2E/DX2 analytically ! ! D35 D(3,4,8,14) 179.6625 calculate D2E/DX2 analytically ! ! D36 D(5,4,8,13) 179.3344 calculate D2E/DX2 analytically ! ! D37 D(5,4,8,14) -1.1193 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,2) 50.6873 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -131.479 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,2) -179.8558 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,11) -2.0221 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,2) -59.7291 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,11) 118.1046 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -58.4867 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) -173.4137 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 57.7482 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) -57.1788 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) 179.8558 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) 64.9289 calculate D2E/DX2 analytically ! ! D50 D(5,17,18,1) -3.9229 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,1) 106.962 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 -0.493717 -1.424017 -0.208497 2 6 0 0.074399 -1.513156 1.185362 3 6 0 -1.590638 -0.357340 -0.215055 4 6 0 -1.101341 0.944912 0.305548 5 6 0 0.301117 0.861648 0.849957 6 6 0 0.474190 -0.344815 1.713795 7 6 0 -2.829546 -0.609052 -0.637376 8 6 0 -1.799906 2.083500 0.291755 9 1 0 -0.793174 -2.393161 -0.654307 10 1 0 0.153691 -2.480104 1.659684 11 1 0 0.936511 -0.224183 2.686590 12 1 0 0.646563 1.795754 1.327814 13 1 0 -2.802344 2.162232 -0.104422 14 1 0 -1.427455 3.019518 0.680466 15 1 0 -3.146832 -1.572644 -1.011934 16 1 0 -3.621308 0.127764 -0.642155 17 16 0 1.329219 0.489629 -0.680467 18 8 0 0.535311 -0.948218 -1.107032 19 8 0 2.686902 0.235146 -0.219240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 1.530059 2.463621 0.000000 4 C 2.499055 2.863309 1.485362 0.000000 5 C 2.641278 2.409064 2.489763 1.506719 0.000000 6 C 2.407640 1.343166 2.825621 2.475652 1.493896 7 C 2.510818 3.545797 1.332895 2.508108 3.765125 8 C 3.776118 4.153010 2.501670 1.335877 2.493754 9 H 1.107998 2.216185 2.230125 3.486979 3.748875 10 H 2.241552 1.079933 3.326177 3.890954 3.441612 11 H 3.444805 2.158327 3.850163 3.344994 2.226203 12 H 3.745320 3.361034 3.467179 2.196390 1.104643 13 H 4.266354 4.842280 2.797985 2.131515 3.497689 14 H 4.626784 4.801627 3.497393 2.133285 2.770035 15 H 2.776080 3.899741 2.129253 3.501126 4.613108 16 H 3.518226 4.437419 2.131047 2.813558 4.260328 17 S 2.684752 3.011152 3.075635 2.662166 1.880848 18 O 1.446599 2.405549 2.380003 2.873665 2.675867 19 O 3.587377 3.443057 4.318380 3.889724 2.688430 6 7 8 9 10 6 C 0.000000 7 C 4.063558 0.000000 8 C 3.618069 3.028743 0.000000 9 H 3.377846 2.707423 4.684980 0.000000 10 H 2.159885 4.204405 5.149199 2.501733 0.000000 11 H 1.083800 5.037863 4.306810 4.342565 2.599331 12 H 2.181910 4.661373 2.672345 4.852696 4.316946 13 H 4.508534 2.822197 1.080758 5.009066 5.779403 14 H 4.000345 4.107200 1.079790 5.610795 5.805578 15 H 4.695632 1.081421 4.108674 2.518105 4.342175 16 H 4.748361 1.081577 2.831006 3.788608 5.133231 17 S 2.675792 4.301661 3.643771 3.579904 3.959480 18 O 2.885290 3.414363 4.074452 2.014371 3.185440 19 O 2.994842 5.596313 4.879445 4.382717 4.161742 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 H 5.240588 3.752408 0.000000 14 H 4.487144 2.493633 1.800364 0.000000 15 H 5.671959 5.586624 3.858957 5.187333 0.000000 16 H 5.654920 4.987754 2.258078 3.863232 1.803677 17 S 3.464220 2.491019 4.494357 3.981423 4.939420 18 O 3.882880 3.670182 4.671195 4.773942 3.735924 19 O 3.423259 2.998643 5.818821 5.048776 6.158646 16 17 18 19 16 H 0.000000 17 S 4.963883 0.000000 18 O 4.318718 1.696954 0.000000 19 O 6.323283 1.456295 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401732 -1.457390 -0.055164 2 6 0 0.171277 -1.361352 1.336232 3 6 0 -1.526445 -0.428296 -0.185798 4 6 0 -1.070680 0.939923 0.169950 5 6 0 0.334554 0.960017 0.713195 6 6 0 0.541117 -0.127374 1.716508 7 6 0 -2.759103 -0.761647 -0.567949 8 6 0 -1.799090 2.049831 0.021329 9 1 0 -0.676371 -2.481055 -0.378188 10 1 0 0.277004 -2.260959 1.924268 11 1 0 1.002002 0.122782 2.664996 12 1 0 0.656154 1.954014 1.072054 13 1 0 -2.804034 2.053677 -0.376303 14 1 0 -1.450720 3.035570 0.291332 15 1 0 -3.051571 -1.771590 -0.820835 16 1 0 -3.570050 -0.051706 -0.658257 17 16 0 1.369112 0.431231 -0.765880 18 8 0 0.612607 -1.067986 -1.010218 19 8 0 2.733944 0.270148 -0.284133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 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 351.2264863696 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\EndoPdtFromIRC.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) = -0.340880978383E-01 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269315 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845601 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818491 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838194 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572709 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659602 Mulliken charges: 1 1 C 0.161631 2 C -0.269315 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 C -0.320848 8 C -0.384550 9 H 0.149294 10 H 0.169317 11 H 0.154399 12 H 0.181509 13 H 0.165137 14 H 0.161806 15 H 0.158994 16 H 0.159421 17 S 1.187507 18 O -0.572709 19 O -0.659602 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310925 2 C -0.099998 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 7 C -0.002433 8 C -0.057606 17 S 1.187507 18 O -0.572709 19 O -0.659602 APT charges: 1 1 C 0.368123 2 C -0.387701 3 C -0.057781 4 C 0.227688 5 C -0.587319 6 C 0.005142 7 C -0.411256 8 C -0.514758 9 H 0.105456 10 H 0.204253 11 H 0.172483 12 H 0.174033 13 H 0.186285 14 H 0.210540 15 H 0.206537 16 H 0.174688 17 S 1.476254 18 O -0.777551 19 O -0.775104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473579 2 C -0.183448 3 C -0.057781 4 C 0.227688 5 C -0.413285 6 C 0.177625 7 C -0.030031 8 C -0.117933 17 S 1.476254 18 O -0.777551 19 O -0.775104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264863696D+02 E-N=-6.304227956868D+02 KE=-3.450288688966D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6192 -0.2286 -0.1783 0.6678 0.9601 1.2939 Low frequencies --- 61.5195 114.7520 173.0968 Diagonal vibrational polarizability: 21.1069459 26.0206658 22.2790895 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 -- 61.5195 114.7520 173.0968 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.09 0.03 0.06 -0.05 0.03 0.00 0.10 2 6 0.02 -0.06 -0.09 0.09 0.13 -0.07 0.20 0.00 0.03 3 6 -0.03 -0.02 0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 4 6 0.01 -0.01 -0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 5 6 -0.02 -0.02 0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 6 6 -0.03 -0.07 -0.02 0.03 0.16 -0.10 0.13 0.01 0.06 7 6 -0.10 -0.06 0.30 -0.02 -0.08 0.06 0.10 -0.02 -0.21 8 6 0.09 0.01 -0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 9 1 0.03 0.02 -0.16 0.07 0.03 0.00 0.06 -0.01 0.12 10 1 0.04 -0.09 -0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 11 1 -0.04 -0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 12 1 -0.05 -0.03 0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 13 1 0.13 0.02 -0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 14 1 0.11 0.03 -0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 15 1 -0.13 -0.07 0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 16 1 -0.13 -0.08 0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 17 16 0.03 0.05 0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 18 8 -0.02 0.10 -0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 19 8 0.00 -0.02 0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 217.1315 288.5259 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 2 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 3 6 -0.04 0.00 0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 4 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 0.02 0.01 5 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 -0.03 0.03 0.04 6 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 0.06 -0.02 -0.03 7 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 8 6 0.06 0.03 -0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 9 1 -0.13 -0.03 0.10 0.01 0.00 -0.02 -0.04 0.00 -0.03 10 1 0.36 -0.05 -0.10 0.13 -0.01 -0.10 0.20 -0.04 -0.10 11 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 12 1 0.05 -0.02 -0.10 0.08 0.01 0.03 -0.05 0.03 0.06 13 1 0.06 0.07 -0.04 0.15 0.35 -0.01 -0.16 -0.34 -0.16 14 1 0.13 0.03 -0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 15 1 -0.09 0.13 -0.13 0.23 -0.10 0.16 -0.27 0.33 -0.01 16 1 0.04 0.17 -0.15 0.06 -0.16 0.22 0.09 0.42 0.16 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 18 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 19 8 -0.11 0.29 0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 7 8 9 A A A Frequencies -- 349.0634 362.3155 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4718 12.1473 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 2 6 0.06 0.02 0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 3 6 0.11 -0.02 0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 4 6 0.07 0.00 0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 5 6 0.04 0.00 0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 6 6 -0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 7 6 0.09 0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 8 6 -0.04 -0.08 -0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 9 1 0.09 -0.05 0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 10 1 0.05 0.02 0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 11 1 -0.63 0.12 0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 12 1 0.14 -0.01 -0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 13 1 -0.04 -0.22 -0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 14 1 -0.16 -0.03 -0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 15 1 -0.03 0.17 -0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 16 1 0.18 0.23 0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 17 16 -0.01 -0.09 -0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 -0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 19 8 0.00 0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.7069 470.3733 529.7509 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 2 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 3 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 4 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 5 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 6 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 7 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 8 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 12 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 13 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 14 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 15 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.03 0.07 0.09 0.00 -0.03 -0.04 -0.03 2 6 0.07 0.03 -0.10 0.00 0.02 0.07 -0.03 0.03 -0.06 3 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 -0.03 -0.02 0.10 4 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 -0.01 -0.02 0.10 5 6 0.15 0.02 0.01 -0.03 -0.12 0.01 0.01 0.06 0.01 6 6 -0.06 0.02 0.07 0.09 -0.03 0.12 -0.02 0.02 -0.04 7 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 8 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 0.02 -0.01 0.00 9 1 -0.19 0.08 0.00 0.00 0.07 0.11 -0.07 -0.03 -0.02 10 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 -0.06 0.05 -0.01 11 1 -0.27 -0.02 0.17 0.12 0.02 0.08 -0.09 -0.02 0.00 12 1 0.17 0.01 0.02 -0.05 -0.10 0.01 0.02 0.06 0.00 13 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 0.17 0.03 -0.39 14 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 -0.11 -0.05 0.29 15 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 -0.11 -0.10 0.48 16 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 0.15 0.08 -0.60 17 16 -0.01 0.04 -0.01 0.01 0.03 0.01 0.02 0.04 0.00 18 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 -0.09 -0.03 19 8 -0.03 0.00 0.03 0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.4944 699.5872 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3098 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 2 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 3 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 5 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 6 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 7 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 8 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 11 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 12 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 13 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 14 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 15 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3336 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3630 4.8999 7.3609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 2 6 -0.11 0.07 -0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 3 6 0.07 0.04 0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 4 6 -0.02 -0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 5 6 -0.06 -0.13 -0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 6 6 -0.06 0.03 0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 7 6 0.12 0.04 0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 8 6 0.02 -0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 9 1 -0.14 0.10 -0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 1 0.51 -0.09 -0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 11 1 0.48 0.01 -0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 12 1 -0.07 -0.07 -0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 13 1 0.04 0.05 -0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 14 1 0.16 -0.15 0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 15 1 0.21 0.01 0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 16 1 0.13 0.03 -0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 16 0.00 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 2 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 3 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 5 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 6 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 7 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 8 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 9 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 10 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 11 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 12 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 13 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 14 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 15 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 16 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2305 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1023 35.1289 108.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 2 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 3 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 4 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 5 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 6 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 7 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 8 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 9 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 10 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 11 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 12 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 13 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 14 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 15 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 16 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4481 1076.7634 1086.2637 Red. masses -- 1.7458 4.2555 1.6084 Frc consts -- 1.1764 2.9070 1.1182 IR Inten -- 36.4402 180.4282 53.6547 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 2 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 3 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 4 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 5 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 6 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 7 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 8 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 9 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 10 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 11 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 12 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 13 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 14 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 15 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 16 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4117 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1248 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 2 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 3 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 4 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 5 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 8 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 11 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 12 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 13 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 14 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2811 1230.0014 1262.9237 Red. masses -- 1.9597 2.0917 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0863 8.1099 42.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 2 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 3 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 4 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 5 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 6 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 7 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 8 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 12 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 13 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 14 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2793 1313.6123 1330.6804 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9236 7.3889 18.6836 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 2 6 -0.07 -0.03 -0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 3 6 -0.03 0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 4 6 -0.10 -0.06 -0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 5 6 0.03 0.10 -0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 6 6 0.02 -0.13 0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 7 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 8 6 0.02 0.02 0.01 0.02 0.01 0.01 0.02 -0.05 0.00 9 1 0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 10 1 0.19 0.29 0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 11 1 0.07 0.63 -0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 12 1 0.16 0.00 0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 13 1 0.02 -0.29 -0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 14 1 0.09 -0.04 0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 15 1 0.16 -0.05 0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 16 1 0.16 0.20 0.09 0.39 0.47 0.18 0.24 0.33 0.12 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1955 1734.3115 1790.8078 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4849 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 3 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 4 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 5 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 6 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 7 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 8 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 0.06 9 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 10 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 11 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 12 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 13 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 14 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 15 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 16 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9759 2706.3468 2719.9504 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 12 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 13 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 14 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 15 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4583 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1009 70.6766 107.4332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 7 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 11 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 12 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 13 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 14 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 15 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 16 1 0.56 -0.43 0.07 0.11 -0.08 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3573 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4926 145.1155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.04 0.00 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 8 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 9 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 11 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 12 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 13 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 14 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 15 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 16 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810221841.481012089.15275 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857721 -105.591305 Total V=0 0.100061D+17 16.000263 36.841968 Vib (Bot) 0.221755D-59 -59.654127 -137.358703 Vib (Bot) 1 0.335610D+01 0.525835 1.210780 Vib (Bot) 2 0.178298D+01 0.251147 0.578287 Vib (Bot) 3 0.116305D+01 0.065599 0.151048 Vib (Bot) 4 0.912075D+00 -0.039970 -0.092033 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410489 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281802 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159903D+03 2.203857 5.074569 Vib (V=0) 1 0.389314D+01 0.590300 1.359217 Vib (V=0) 2 0.235176D+01 0.371393 0.855165 Vib (V=0) 3 0.176597D+01 0.246984 0.568703 Vib (V=0) 4 0.154013D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019094 0.000011624 0.000011869 2 6 0.000010356 -0.000009872 -0.000004582 3 6 0.000001646 -0.000003765 -0.000004750 4 6 -0.000000478 -0.000004696 -0.000006055 5 6 -0.000003625 -0.000006650 0.000028590 6 6 -0.000005781 0.000017939 -0.000012865 7 6 0.000006126 0.000001877 -0.000003766 8 6 -0.000006272 0.000001815 0.000005036 9 1 -0.000001477 -0.000000650 -0.000002721 10 1 -0.000000705 0.000002454 -0.000000768 11 1 0.000003261 -0.000002502 0.000002388 12 1 0.000000454 -0.000000568 -0.000002527 13 1 0.000000934 0.000001194 -0.000002407 14 1 0.000001426 0.000001925 -0.000000735 15 1 -0.000000812 -0.000000901 0.000003335 16 1 0.000000243 -0.000000746 0.000001851 17 16 0.000019692 -0.000014959 -0.000003551 18 8 0.000017176 0.000001995 -0.000001002 19 8 -0.000023069 0.000004485 -0.000007341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028590 RMS 0.000008472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024616 RMS 0.000003877 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007228 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R3 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R4 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R6 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R12 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R20 2.75200 -0.00002 0.00000 -0.00006 -0.00006 2.75194 A1 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A2 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A3 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A4 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A5 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A6 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A7 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A8 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A9 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A10 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A17 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A18 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A19 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A22 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A23 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A29 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A32 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D2 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D3 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D4 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D5 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D6 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D7 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D8 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D9 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D10 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D11 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D12 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D13 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D14 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D15 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D16 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D17 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D18 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D19 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D20 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D21 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D22 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D23 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D24 -0.01055 0.00000 0.00000 0.00005 0.00005 -0.01050 D25 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D26 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D27 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D28 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D29 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D30 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D31 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D32 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D33 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D34 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D35 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D36 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D37 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D38 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D39 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D40 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D41 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D42 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D43 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D44 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D45 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D46 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D47 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D48 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D49 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.324647D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5301 -DE/DX = 0.0 ! ! R3 R(1,9) 1.108 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4466 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3432 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0799 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0808 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3785 -DE/DX = 0.0 ! ! A2 A(2,1,9) 114.9652 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0028 -DE/DX = 0.0 ! ! A4 A(3,1,9) 114.475 -DE/DX = 0.0 ! ! A5 A(3,1,18) 106.1415 -DE/DX = 0.0 ! ! A6 A(9,1,18) 103.2986 -DE/DX = 0.0 ! ! A7 A(1,2,6) 115.1134 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.1182 -DE/DX = 0.0 ! ! A9 A(6,2,10) 125.7454 -DE/DX = 0.0 ! ! A10 A(1,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(1,3,7) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,7) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,8) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,8) 122.5186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3265 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.3841 -DE/DX = 0.0 ! ! A22 A(2,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(2,6,11) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,11) 118.5908 -DE/DX = 0.0 ! ! A25 A(3,7,15) 123.4164 -DE/DX = 0.0 ! ! A26 A(3,7,16) 123.5851 -DE/DX = 0.0 ! ! A27 A(15,7,16) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,8,13) 123.4292 -DE/DX = 0.0 ! ! A29 A(4,8,14) 123.6929 -DE/DX = 0.0 ! ! A30 A(13,8,14) 112.8765 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.6843 -DE/DX = 0.0 ! ! A32 A(5,17,19) 106.6462 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(1,18,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -52.3277 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 129.3175 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 178.1604 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.1944 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 62.7759 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -115.579 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 54.2705 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -125.2993 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -175.9453 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) 4.4849 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -62.6885 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 117.7417 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -52.9814 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 63.5586 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) -175.6714 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) -0.0943 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -177.7654 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) 178.1348 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) 0.4637 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) 173.0528 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 173.3202 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -7.394 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -0.6043 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) 179.446 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.8867 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) -0.0629 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 66.0232 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 135.4818 -DE/DX = 0.0 ! ! D32 D(8,4,5,12) 6.1609 -DE/DX = 0.0 ! ! D33 D(8,4,5,17) -113.2816 -DE/DX = 0.0 ! ! D34 D(3,4,8,13) 0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,8,14) 179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,8,13) 179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,8,14) -1.1193 -DE/DX = 0.0 ! ! D38 D(4,5,6,2) 50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -131.479 -DE/DX = 0.0 ! ! D40 D(12,5,6,2) -179.8558 -DE/DX = 0.0 ! ! D41 D(12,5,6,11) -2.0221 -DE/DX = 0.0 ! ! D42 D(17,5,6,2) -59.7291 -DE/DX = 0.0 ! ! D43 D(17,5,6,11) 118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -58.4867 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -173.4137 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 57.7482 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) -57.1788 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 179.8558 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 64.9289 -DE/DX = 0.0 ! ! D50 D(5,17,18,1) -3.9229 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 17:27:40 2017.