Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_lem215.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 -0.54118 0.12766 1.71637 C -0.33452 -0.95994 0.71333 C 0.40186 1.45735 -0.05542 C -0.17154 1.36162 1.33579 H 0.67654 2.48093 -0.37873 H -0.65598 -1.95391 1.07245 C 1.52659 0.42823 -0.18575 C 1.07068 -0.93992 0.16993 C 2.75937 0.76163 -0.5675 C 1.79881 -2.05002 0.02133 O -0.61244 1.06774 -1.01055 S -1.36919 -0.43134 -0.76577 O -2.73392 -0.26996 -0.28389 H -1.00192 -0.1223 2.66499 H -0.27769 2.26136 1.92351 H 2.80375 -2.0542 -0.37629 H 1.45021 -3.03569 0.29126 H 3.57041 0.05174 -0.6576 H 3.052 1.77159 -0.82009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 estimate D2E/DX2 ! ! R2 R(1,4) 1.3432 estimate D2E/DX2 ! ! R3 R(1,14) 1.0838 estimate D2E/DX2 ! ! R4 R(2,6) 1.1047 estimate D2E/DX2 ! ! R5 R(2,8) 1.5067 estimate D2E/DX2 ! ! R6 R(2,12) 1.8809 estimate D2E/DX2 ! ! R7 R(3,4) 1.5078 estimate D2E/DX2 ! ! R8 R(3,5) 1.108 estimate D2E/DX2 ! ! R9 R(3,7) 1.5301 estimate D2E/DX2 ! ! R10 R(3,11) 1.4467 estimate D2E/DX2 ! ! R11 R(4,15) 1.0799 estimate D2E/DX2 ! ! R12 R(7,8) 1.4853 estimate D2E/DX2 ! ! R13 R(7,9) 1.3329 estimate D2E/DX2 ! ! R14 R(8,10) 1.3359 estimate D2E/DX2 ! ! R15 R(9,18) 1.0816 estimate D2E/DX2 ! ! R16 R(9,19) 1.0814 estimate D2E/DX2 ! ! R17 R(10,16) 1.0807 estimate D2E/DX2 ! ! R18 R(10,17) 1.0798 estimate D2E/DX2 ! ! R19 R(11,12) 1.697 estimate D2E/DX2 ! ! R20 R(12,13) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1368 estimate D2E/DX2 ! ! A2 A(2,1,14) 118.5934 estimate D2E/DX2 ! ! A3 A(4,1,14) 125.2304 estimate D2E/DX2 ! ! A4 A(1,2,6) 113.3622 estimate D2E/DX2 ! ! A5 A(1,2,8) 111.1918 estimate D2E/DX2 ! ! A6 A(1,2,12) 104.3183 estimate D2E/DX2 ! ! A7 A(6,2,8) 113.6151 estimate D2E/DX2 ! ! A8 A(6,2,12) 110.3925 estimate D2E/DX2 ! ! A9 A(8,2,12) 103.0433 estimate D2E/DX2 ! ! A10 A(4,3,5) 114.9706 estimate D2E/DX2 ! ! A11 A(4,3,7) 108.3872 estimate D2E/DX2 ! ! A12 A(4,3,11) 108.9923 estimate D2E/DX2 ! ! A13 A(5,3,7) 114.4734 estimate D2E/DX2 ! ! A14 A(5,3,11) 103.2946 estimate D2E/DX2 ! ! A15 A(7,3,11) 106.1415 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.114 estimate D2E/DX2 ! ! A17 A(1,4,15) 125.7433 estimate D2E/DX2 ! ! A18 A(3,4,15) 119.1196 estimate D2E/DX2 ! ! A19 A(3,7,8) 111.9327 estimate D2E/DX2 ! ! A20 A(3,7,9) 122.4135 estimate D2E/DX2 ! ! A21 A(8,7,9) 125.6522 estimate D2E/DX2 ! ! A22 A(2,8,7) 112.6346 estimate D2E/DX2 ! ! A23 A(2,8,10) 122.5065 estimate D2E/DX2 ! ! A24 A(7,8,10) 124.8549 estimate D2E/DX2 ! ! A25 A(7,9,18) 123.5878 estimate D2E/DX2 ! ! A26 A(7,9,19) 123.4198 estimate D2E/DX2 ! ! A27 A(18,9,19) 112.9924 estimate D2E/DX2 ! ! A28 A(8,10,16) 123.4324 estimate D2E/DX2 ! ! A29 A(8,10,17) 123.6961 estimate D2E/DX2 ! ! A30 A(16,10,17) 112.8702 estimate D2E/DX2 ! ! A31 A(3,11,12) 117.0861 estimate D2E/DX2 ! ! A32 A(2,12,11) 96.6832 estimate D2E/DX2 ! ! A33 A(2,12,13) 106.6452 estimate D2E/DX2 ! ! A34 A(11,12,13) 111.5761 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.8548 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 50.689 estimate D2E/DX2 ! ! D3 D(4,1,2,12) -59.7233 estimate D2E/DX2 ! ! D4 D(14,1,2,6) -2.0179 estimate D2E/DX2 ! ! D5 D(14,1,2,8) -131.4741 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 118.1136 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.1173 estimate D2E/DX2 ! ! D8 D(2,1,4,15) 178.1126 estimate D2E/DX2 ! ! D9 D(14,1,4,3) -177.7921 estimate D2E/DX2 ! ! D10 D(14,1,4,15) 0.4378 estimate D2E/DX2 ! ! D11 D(1,2,8,7) -45.1909 estimate D2E/DX2 ! ! D12 D(1,2,8,10) 135.4983 estimate D2E/DX2 ! ! D13 D(6,2,8,7) -174.5132 estimate D2E/DX2 ! ! D14 D(6,2,8,10) 6.176 estimate D2E/DX2 ! ! D15 D(12,2,8,7) 66.0376 estimate D2E/DX2 ! ! D16 D(12,2,8,10) -113.2732 estimate D2E/DX2 ! ! D17 D(1,2,12,11) 57.7612 estimate D2E/DX2 ! ! D18 D(1,2,12,13) -57.1667 estimate D2E/DX2 ! ! D19 D(6,2,12,11) 179.8682 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 64.9403 estimate D2E/DX2 ! ! D21 D(8,2,12,11) -58.4761 estimate D2E/DX2 ! ! D22 D(8,2,12,13) -173.404 estimate D2E/DX2 ! ! D23 D(5,3,4,1) 178.1711 estimate D2E/DX2 ! ! D24 D(5,3,4,15) -0.1844 estimate D2E/DX2 ! ! D25 D(7,3,4,1) -52.3073 estimate D2E/DX2 ! ! D26 D(7,3,4,15) 129.3373 estimate D2E/DX2 ! ! D27 D(11,3,4,1) 62.7954 estimate D2E/DX2 ! ! D28 D(11,3,4,15) -115.5601 estimate D2E/DX2 ! ! D29 D(4,3,7,8) 54.2754 estimate D2E/DX2 ! ! D30 D(4,3,7,9) -125.288 estimate D2E/DX2 ! ! D31 D(5,3,7,8) -175.9268 estimate D2E/DX2 ! ! D32 D(5,3,7,9) 4.5097 estimate D2E/DX2 ! ! D33 D(11,3,7,8) -62.6757 estimate D2E/DX2 ! ! D34 D(11,3,7,9) 117.7608 estimate D2E/DX2 ! ! D35 D(4,3,11,12) -52.9743 estimate D2E/DX2 ! ! D36 D(5,3,11,12) -175.6632 estimate D2E/DX2 ! ! D37 D(7,3,11,12) 63.5706 estimate D2E/DX2 ! ! D38 D(3,7,8,2) -6.2546 estimate D2E/DX2 ! ! D39 D(3,7,8,10) 173.0372 estimate D2E/DX2 ! ! D40 D(9,7,8,2) 173.2919 estimate D2E/DX2 ! ! D41 D(9,7,8,10) -7.4163 estimate D2E/DX2 ! ! D42 D(3,7,9,18) 179.4449 estimate D2E/DX2 ! ! D43 D(3,7,9,19) -0.5947 estimate D2E/DX2 ! ! D44 D(8,7,9,18) -0.0568 estimate D2E/DX2 ! ! D45 D(8,7,9,19) 179.9036 estimate D2E/DX2 ! ! D46 D(2,8,10,16) 179.3403 estimate D2E/DX2 ! ! D47 D(2,8,10,17) -1.1084 estimate D2E/DX2 ! ! D48 D(7,8,10,16) 0.1155 estimate D2E/DX2 ! ! D49 D(7,8,10,17) 179.6668 estimate D2E/DX2 ! ! D50 D(3,11,12,2) -3.9394 estimate D2E/DX2 ! ! D51 D(3,11,12,13) 106.9442 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 -0.541177 0.127659 1.716371 2 6 0 -0.334519 -0.959935 0.713325 3 6 0 0.401864 1.457349 -0.055424 4 6 0 -0.171540 1.361618 1.335788 5 1 0 0.676537 2.480929 -0.378725 6 1 0 -0.655978 -1.953908 1.072450 7 6 0 1.526587 0.428231 -0.185750 8 6 0 1.070684 -0.939915 0.169925 9 6 0 2.759374 0.761633 -0.567501 10 6 0 1.798813 -2.050022 0.021330 11 8 0 -0.612437 1.067738 -1.010549 12 16 0 -1.369188 -0.431341 -0.765774 13 8 0 -2.733917 -0.269959 -0.283888 14 1 0 -1.001918 -0.122295 2.664986 15 1 0 -0.277691 2.261357 1.923508 16 1 0 2.803752 -2.054195 -0.376286 17 1 0 1.450213 -3.035688 0.291258 18 1 0 3.570409 0.051743 -0.657600 19 1 0 3.051995 1.771587 -0.820094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493877 0.000000 3 C 2.407625 2.641306 0.000000 4 C 1.343179 2.409073 1.507789 0.000000 5 H 3.377889 3.748914 1.108009 2.216223 0.000000 6 H 2.181911 1.104667 3.745371 3.361062 4.852760 7 C 2.825607 2.489790 1.530056 2.463722 2.230111 8 C 2.475743 1.506745 2.498995 2.863461 3.486910 9 C 4.063451 3.765167 2.510796 3.545807 2.707365 10 C 3.618150 2.493642 3.776110 4.153237 4.684983 11 O 2.885294 2.675899 1.446674 2.405422 2.014389 12 S 2.675655 1.880874 2.684841 3.010918 3.579960 13 O 2.994536 2.688422 3.587326 3.442553 4.382645 14 H 1.083803 2.226217 3.444780 2.158308 4.342599 15 H 2.159861 3.441583 2.241516 1.079913 2.501807 16 H 4.508686 3.497628 4.266493 4.842658 5.009231 17 H 4.000418 2.769866 4.626727 4.801815 5.610750 18 H 4.748330 4.260445 3.518241 4.437516 3.788563 19 H 4.695427 4.613140 2.776087 3.899626 2.518089 6 7 8 9 10 6 H 0.000000 7 C 3.467166 0.000000 8 C 2.196382 1.485320 0.000000 9 C 4.661355 1.332912 2.508134 0.000000 10 C 2.672095 2.501745 1.335885 3.028994 0.000000 11 O 3.670303 2.380060 2.873515 3.414543 4.074227 12 S 2.491174 3.075842 2.662171 4.302037 3.643610 13 O 2.998861 4.318448 3.889701 5.596505 4.879285 14 H 2.451663 3.850079 3.345073 5.037620 4.306872 15 H 4.316927 3.326370 3.891184 4.204529 5.149577 16 H 3.752149 2.798195 2.131547 2.822662 1.080749 17 H 2.493301 3.497443 2.133314 4.107434 1.079778 18 H 4.987791 2.131102 2.813682 1.081591 2.831416 19 H 5.586600 2.129288 3.501139 1.081405 4.108912 11 12 13 14 15 11 O 0.000000 12 S 1.697005 0.000000 13 O 2.611158 1.456277 0.000000 14 H 3.882967 3.464175 3.423081 0.000000 15 H 3.185196 3.959069 4.160914 2.599248 0.000000 16 H 4.671092 4.494306 5.818747 5.240677 5.779994 17 H 4.773608 3.981075 5.048464 4.487247 5.805909 18 H 4.318914 4.964342 6.323581 5.654736 5.133458 19 H 3.736273 4.939909 6.158913 5.671577 4.342123 16 17 18 19 16 H 0.000000 17 H 1.800281 0.000000 18 H 2.258733 3.863650 0.000000 19 H 3.859430 5.187553 1.803613 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 0.541177 -0.127659 1.716371 2 6 0 0.334519 0.959935 0.713325 3 6 0 -0.401864 -1.457349 -0.055424 4 6 0 0.171540 -1.361618 1.335788 5 1 0 -0.676537 -2.480929 -0.378725 6 1 0 0.655978 1.953908 1.072450 7 6 0 -1.526587 -0.428231 -0.185750 8 6 0 -1.070684 0.939915 0.169925 9 6 0 -2.759374 -0.761633 -0.567501 10 6 0 -1.798813 2.050022 0.021330 11 8 0 0.612437 -1.067738 -1.010549 12 16 0 1.369188 0.431341 -0.765774 13 8 0 2.733917 0.269959 -0.283888 14 1 0 1.001918 0.122295 2.664986 15 1 0 0.277691 -2.261357 1.923508 16 1 0 -2.803752 2.054195 -0.376286 17 1 0 -1.450213 3.035688 0.291258 18 1 0 -3.570409 -0.051743 -0.657600 19 1 0 -3.051995 -1.771587 -0.820094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652544 0.9800618 0.8638211 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 351.2260964319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880678681E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-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 -- -1.17485 -1.11396 -1.04100 -1.01045 -0.99285 Alpha occ. eigenvalues -- -0.90434 -0.86732 -0.80175 -0.78430 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60074 -0.56065 Alpha occ. eigenvalues -- -0.54965 -0.53122 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47773 -0.47413 -0.45597 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36633 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13534 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 0.21590 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 4.062014 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422847 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838375 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269318 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850705 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818487 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.047400 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909692 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.320842 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384554 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572738 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812495 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659599 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845600 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.830682 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834868 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838196 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840578 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841010 Mulliken charges: 1 1 C -0.062014 2 C -0.422847 3 C 0.161625 4 C -0.269318 5 H 0.149295 6 H 0.181513 7 C -0.047400 8 C 0.090308 9 C -0.320842 10 C -0.384554 11 O -0.572738 12 S 1.187505 13 O -0.659599 14 H 0.154400 15 H 0.169318 16 H 0.165132 17 H 0.161804 18 H 0.159422 19 H 0.158990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092385 2 C -0.241334 3 C 0.310920 4 C -0.099999 7 C -0.047400 8 C 0.090308 9 C -0.002429 10 C -0.057619 11 O -0.572738 12 S 1.187505 13 O -0.659599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6558 Y= 1.1147 Z= 0.5414 Tot= 3.8601 N-N= 3.512260964319D+02 E-N=-6.304223254830D+02 KE=-3.450281732627D+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 0.000016630 -0.000002081 -0.000006603 2 6 0.000008309 0.000004011 0.000020061 3 6 -0.000024109 -0.000011594 -0.000039895 4 6 0.000009177 -0.000009861 0.000017500 5 1 0.000000486 -0.000003476 0.000005325 6 1 -0.000004299 0.000014699 -0.000012124 7 6 0.000017608 0.000026355 -0.000007069 8 6 -0.000012536 -0.000032428 0.000019104 9 6 -0.000012882 -0.000022653 0.000012682 10 6 0.000018070 0.000014367 -0.000009660 11 8 -0.000004135 -0.000020840 0.000013343 12 16 0.000011181 0.000026949 -0.000008363 13 8 0.000007086 -0.000000930 -0.000005655 14 1 -0.000013640 0.000000397 -0.000003733 15 1 0.000006056 0.000007294 0.000007101 16 1 0.000002794 0.000006983 -0.000006299 17 1 -0.000007583 -0.000003877 0.000006154 18 1 -0.000011981 -0.000001156 0.000002826 19 1 -0.000006233 0.000007840 -0.000004696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039895 RMS 0.000013624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035850 RMS 0.000008518 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 --- 0.00849 0.01182 0.01266 0.01320 0.01772 Eigenvalues --- 0.01963 0.02038 0.02937 0.02937 0.02976 Eigenvalues --- 0.02976 0.04934 0.05111 0.05407 0.06968 Eigenvalues --- 0.08061 0.08111 0.10607 0.11763 0.12442 Eigenvalues --- 0.14114 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18148 0.20687 0.21564 Eigenvalues --- 0.24997 0.24999 0.28032 0.28957 0.29891 Eigenvalues --- 0.31060 0.32008 0.32812 0.33171 0.34181 Eigenvalues --- 0.35539 0.35803 0.35825 0.35904 0.36005 Eigenvalues --- 0.36021 0.37168 0.51697 0.58137 0.58823 Eigenvalues --- 0.93190 RFO step: Lambda=-5.48799560D-08 EMin= 8.49291691D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021362 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 -0.00001 0.00000 -0.00002 -0.00002 2.82300 R2 2.53824 -0.00001 0.00000 -0.00001 -0.00001 2.53823 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.08752 -0.00002 0.00000 -0.00005 -0.00005 2.08747 R5 2.84733 -0.00001 0.00000 -0.00002 -0.00002 2.84732 R6 3.55434 0.00001 0.00000 0.00004 0.00004 3.55438 R7 2.84931 0.00001 0.00000 0.00004 0.00004 2.84935 R8 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 R9 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R10 2.73382 -0.00001 0.00000 -0.00005 -0.00005 2.73377 R11 2.04074 0.00001 0.00000 0.00003 0.00003 2.04077 R12 2.80685 0.00000 0.00000 0.00001 0.00001 2.80686 R13 2.51884 -0.00004 0.00000 -0.00006 -0.00006 2.51878 R14 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R15 2.04391 -0.00001 0.00000 -0.00002 -0.00002 2.04389 R16 2.04356 0.00001 0.00000 0.00002 0.00002 2.04358 R17 2.04232 0.00000 0.00000 0.00001 0.00001 2.04233 R18 2.04048 0.00001 0.00000 0.00002 0.00002 2.04051 R19 3.20687 -0.00003 0.00000 -0.00010 -0.00010 3.20677 R20 2.75197 -0.00001 0.00000 -0.00001 -0.00001 2.75196 A1 2.02697 0.00000 0.00000 0.00001 0.00001 2.02698 A2 2.06985 0.00000 0.00000 -0.00001 -0.00001 2.06983 A3 2.18568 0.00000 0.00000 0.00000 0.00000 2.18569 A4 1.97854 0.00000 0.00000 0.00003 0.00003 1.97857 A5 1.94066 0.00000 0.00000 -0.00001 -0.00001 1.94065 A6 1.82070 0.00000 0.00000 0.00006 0.00006 1.82076 A7 1.98296 0.00000 0.00000 0.00006 0.00006 1.98301 A8 1.92671 0.00000 0.00000 -0.00010 -0.00010 1.92661 A9 1.79844 -0.00001 0.00000 -0.00003 -0.00003 1.79841 A10 2.00662 0.00000 0.00000 -0.00004 -0.00004 2.00658 A11 1.89171 -0.00001 0.00000 -0.00007 -0.00007 1.89164 A12 1.90228 0.00001 0.00000 0.00010 0.00010 1.90238 A13 1.99794 0.00000 0.00000 -0.00001 -0.00001 1.99793 A14 1.80283 0.00000 0.00000 0.00003 0.00003 1.80286 A15 1.85252 0.00000 0.00000 0.00001 0.00001 1.85253 A16 2.00912 -0.00001 0.00000 -0.00002 -0.00002 2.00909 A17 2.19464 0.00000 0.00000 0.00002 0.00002 2.19465 A18 2.07903 0.00000 0.00000 0.00000 0.00000 2.07903 A19 1.95359 0.00001 0.00000 0.00004 0.00004 1.95364 A20 2.13652 0.00001 0.00000 0.00002 0.00002 2.13654 A21 2.19304 -0.00001 0.00000 -0.00006 -0.00006 2.19298 A22 1.96584 -0.00001 0.00000 -0.00004 -0.00004 1.96580 A23 2.13814 0.00003 0.00000 0.00014 0.00014 2.13828 A24 2.17913 -0.00003 0.00000 -0.00010 -0.00010 2.17903 A25 2.15701 -0.00001 0.00000 -0.00005 -0.00005 2.15697 A26 2.15408 0.00000 0.00000 -0.00002 -0.00002 2.15406 A27 1.97209 0.00001 0.00000 0.00007 0.00007 1.97216 A28 2.15430 -0.00001 0.00000 -0.00003 -0.00003 2.15427 A29 2.15890 0.00000 0.00000 -0.00003 -0.00003 2.15888 A30 1.96996 0.00001 0.00000 0.00006 0.00006 1.97002 A31 2.04354 0.00000 0.00000 -0.00001 -0.00001 2.04353 A32 1.68744 0.00000 0.00000 0.00003 0.00003 1.68747 A33 1.86131 0.00000 0.00000 0.00001 0.00001 1.86132 A34 1.94737 0.00000 0.00000 0.00000 0.00000 1.94737 D1 -3.13906 0.00001 0.00000 -0.00005 -0.00005 -3.13911 D2 0.88469 0.00000 0.00000 -0.00014 -0.00014 0.88455 D3 -1.04237 0.00001 0.00000 -0.00012 -0.00012 -1.04249 D4 -0.03522 0.00000 0.00000 -0.00012 -0.00012 -0.03534 D5 -2.29466 0.00000 0.00000 -0.00021 -0.00021 -2.29486 D6 2.06147 0.00000 0.00000 -0.00019 -0.00019 2.06128 D7 -0.00205 0.00001 0.00000 0.00036 0.00036 -0.00169 D8 3.10865 0.00000 0.00000 0.00016 0.00016 3.10881 D9 -3.10306 0.00001 0.00000 0.00043 0.00043 -3.10262 D10 0.00764 0.00001 0.00000 0.00024 0.00024 0.00788 D11 -0.78873 -0.00001 0.00000 -0.00021 -0.00021 -0.78894 D12 2.36489 0.00000 0.00000 0.00000 0.00000 2.36489 D13 -3.04583 -0.00001 0.00000 -0.00028 -0.00028 -3.04611 D14 0.10779 0.00000 0.00000 -0.00007 -0.00007 0.10772 D15 1.15257 0.00000 0.00000 -0.00016 -0.00016 1.15241 D16 -1.97699 0.00000 0.00000 0.00005 0.00005 -1.97695 D17 1.00812 0.00000 0.00000 -0.00019 -0.00019 1.00793 D18 -0.99775 0.00000 0.00000 -0.00021 -0.00021 -0.99795 D19 3.13929 0.00000 0.00000 -0.00018 -0.00018 3.13911 D20 1.13342 0.00000 0.00000 -0.00019 -0.00019 1.13323 D21 -1.02060 -0.00001 0.00000 -0.00019 -0.00019 -1.02079 D22 -3.02647 0.00000 0.00000 -0.00020 -0.00020 -3.02667 D23 3.10967 0.00000 0.00000 -0.00015 -0.00015 3.10952 D24 -0.00322 0.00000 0.00000 0.00003 0.00003 -0.00319 D25 -0.91293 -0.00001 0.00000 -0.00026 -0.00026 -0.91319 D26 2.25736 0.00000 0.00000 -0.00007 -0.00007 2.25729 D27 1.09599 -0.00001 0.00000 -0.00023 -0.00023 1.09576 D28 -2.01690 0.00000 0.00000 -0.00005 -0.00005 -2.01695 D29 0.94729 0.00001 0.00000 -0.00009 -0.00009 0.94720 D30 -2.18669 0.00000 0.00000 -0.00009 -0.00009 -2.18678 D31 -3.07050 0.00000 0.00000 -0.00021 -0.00021 -3.07071 D32 0.07871 0.00000 0.00000 -0.00021 -0.00021 0.07850 D33 -1.09390 0.00000 0.00000 -0.00018 -0.00018 -1.09408 D34 2.05531 0.00000 0.00000 -0.00018 -0.00018 2.05513 D35 -0.92458 0.00000 0.00000 -0.00018 -0.00018 -0.92476 D36 -3.06590 0.00000 0.00000 -0.00020 -0.00020 -3.06610 D37 1.10952 0.00000 0.00000 -0.00021 -0.00021 1.10931 D38 -0.10916 0.00000 0.00000 0.00026 0.00026 -0.10890 D39 3.02007 0.00000 0.00000 0.00005 0.00005 3.02012 D40 3.02451 0.00000 0.00000 0.00026 0.00026 3.02478 D41 -0.12944 0.00000 0.00000 0.00005 0.00005 -0.12939 D42 3.13190 0.00000 0.00000 0.00001 0.00001 3.13192 D43 -0.01038 0.00000 0.00000 -0.00014 -0.00014 -0.01051 D44 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D45 3.13991 -0.00001 0.00000 -0.00014 -0.00014 3.13977 D46 3.13008 -0.00001 0.00000 -0.00023 -0.00023 3.12985 D47 -0.01934 0.00000 0.00000 -0.00019 -0.00019 -0.01953 D48 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D49 3.13578 0.00000 0.00000 0.00005 0.00005 3.13582 D50 -0.06876 0.00000 0.00000 0.00029 0.00029 -0.06847 D51 1.86653 0.00000 0.00000 0.00032 0.00032 1.86685 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.743962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5067 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8809 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,5) 1.108 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5301 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4467 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0799 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4853 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3329 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3359 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0816 -DE/DX = 0.0 ! ! R16 R(9,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0807 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0798 -DE/DX = 0.0 ! ! R19 R(11,12) 1.697 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1368 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.5934 -DE/DX = 0.0 ! ! A3 A(4,1,14) 125.2304 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.3622 -DE/DX = 0.0 ! ! A5 A(1,2,8) 111.1918 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.3183 -DE/DX = 0.0 ! ! A7 A(6,2,8) 113.6151 -DE/DX = 0.0 ! ! A8 A(6,2,12) 110.3925 -DE/DX = 0.0 ! ! A9 A(8,2,12) 103.0433 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.9706 -DE/DX = 0.0 ! ! A11 A(4,3,7) 108.3872 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.9923 -DE/DX = 0.0 ! ! A13 A(5,3,7) 114.4734 -DE/DX = 0.0 ! ! A14 A(5,3,11) 103.2946 -DE/DX = 0.0 ! ! A15 A(7,3,11) 106.1415 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.114 -DE/DX = 0.0 ! ! A17 A(1,4,15) 125.7433 -DE/DX = 0.0 ! ! A18 A(3,4,15) 119.1196 -DE/DX = 0.0 ! ! A19 A(3,7,8) 111.9327 -DE/DX = 0.0 ! ! A20 A(3,7,9) 122.4135 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.6522 -DE/DX = 0.0 ! ! A22 A(2,8,7) 112.6346 -DE/DX = 0.0 ! ! A23 A(2,8,10) 122.5065 -DE/DX = 0.0 ! ! A24 A(7,8,10) 124.8549 -DE/DX = 0.0 ! ! A25 A(7,9,18) 123.5878 -DE/DX = 0.0 ! ! A26 A(7,9,19) 123.4198 -DE/DX = 0.0 ! ! A27 A(18,9,19) 112.9924 -DE/DX = 0.0 ! ! A28 A(8,10,16) 123.4324 -DE/DX = 0.0 ! ! A29 A(8,10,17) 123.6961 -DE/DX = 0.0 ! ! A30 A(16,10,17) 112.8702 -DE/DX = 0.0 ! ! A31 A(3,11,12) 117.0861 -DE/DX = 0.0 ! ! A32 A(2,12,11) 96.6832 -DE/DX = 0.0 ! ! A33 A(2,12,13) 106.6452 -DE/DX = 0.0 ! ! A34 A(11,12,13) 111.5761 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.8548 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 50.689 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -59.7233 -DE/DX = 0.0 ! ! D4 D(14,1,2,6) -2.0179 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) -131.4741 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 118.1136 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.1173 -DE/DX = 0.0 ! ! D8 D(2,1,4,15) 178.1126 -DE/DX = 0.0 ! ! D9 D(14,1,4,3) -177.7921 -DE/DX = 0.0 ! ! D10 D(14,1,4,15) 0.4378 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -45.1909 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) 135.4983 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) -174.5132 -DE/DX = 0.0 ! ! D14 D(6,2,8,10) 6.176 -DE/DX = 0.0 ! ! D15 D(12,2,8,7) 66.0376 -DE/DX = 0.0 ! ! D16 D(12,2,8,10) -113.2732 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 57.7612 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -57.1667 -DE/DX = 0.0 ! ! D19 D(6,2,12,11) 179.8682 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 64.9403 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) -58.4761 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) -173.404 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 178.1711 -DE/DX = 0.0 ! ! D24 D(5,3,4,15) -0.1844 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -52.3073 -DE/DX = 0.0 ! ! D26 D(7,3,4,15) 129.3373 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) 62.7954 -DE/DX = 0.0 ! ! D28 D(11,3,4,15) -115.5601 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 54.2754 -DE/DX = 0.0 ! ! D30 D(4,3,7,9) -125.288 -DE/DX = 0.0 ! ! D31 D(5,3,7,8) -175.9268 -DE/DX = 0.0 ! ! D32 D(5,3,7,9) 4.5097 -DE/DX = 0.0 ! ! D33 D(11,3,7,8) -62.6757 -DE/DX = 0.0 ! ! D34 D(11,3,7,9) 117.7608 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) -52.9743 -DE/DX = 0.0 ! ! D36 D(5,3,11,12) -175.6632 -DE/DX = 0.0 ! ! D37 D(7,3,11,12) 63.5706 -DE/DX = 0.0 ! ! D38 D(3,7,8,2) -6.2546 -DE/DX = 0.0 ! ! D39 D(3,7,8,10) 173.0372 -DE/DX = 0.0 ! ! D40 D(9,7,8,2) 173.2919 -DE/DX = 0.0 ! ! D41 D(9,7,8,10) -7.4163 -DE/DX = 0.0 ! ! D42 D(3,7,9,18) 179.4449 -DE/DX = 0.0 ! ! D43 D(3,7,9,19) -0.5947 -DE/DX = 0.0 ! ! D44 D(8,7,9,18) -0.0568 -DE/DX = 0.0 ! ! D45 D(8,7,9,19) 179.9036 -DE/DX = 0.0 ! ! D46 D(2,8,10,16) 179.3403 -DE/DX = 0.0 ! ! D47 D(2,8,10,17) -1.1084 -DE/DX = 0.0 ! ! D48 D(7,8,10,16) 0.1155 -DE/DX = 0.0 ! ! D49 D(7,8,10,17) 179.6668 -DE/DX = 0.0 ! ! D50 D(3,11,12,2) -3.9394 -DE/DX = 0.0 ! ! D51 D(3,11,12,13) 106.9442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541177 0.127659 1.716371 2 6 0 -0.334519 -0.959935 0.713325 3 6 0 0.401864 1.457349 -0.055424 4 6 0 -0.171540 1.361618 1.335788 5 1 0 0.676537 2.480929 -0.378725 6 1 0 -0.655978 -1.953908 1.072450 7 6 0 1.526587 0.428231 -0.185750 8 6 0 1.070684 -0.939915 0.169925 9 6 0 2.759374 0.761633 -0.567501 10 6 0 1.798813 -2.050022 0.021330 11 8 0 -0.612437 1.067738 -1.010549 12 16 0 -1.369188 -0.431341 -0.765774 13 8 0 -2.733917 -0.269959 -0.283888 14 1 0 -1.001918 -0.122295 2.664986 15 1 0 -0.277691 2.261357 1.923508 16 1 0 2.803752 -2.054195 -0.376286 17 1 0 1.450213 -3.035688 0.291258 18 1 0 3.570409 0.051743 -0.657600 19 1 0 3.051995 1.771587 -0.820094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493877 0.000000 3 C 2.407625 2.641306 0.000000 4 C 1.343179 2.409073 1.507789 0.000000 5 H 3.377889 3.748914 1.108009 2.216223 0.000000 6 H 2.181911 1.104667 3.745371 3.361062 4.852760 7 C 2.825607 2.489790 1.530056 2.463722 2.230111 8 C 2.475743 1.506745 2.498995 2.863461 3.486910 9 C 4.063451 3.765167 2.510796 3.545807 2.707365 10 C 3.618150 2.493642 3.776110 4.153237 4.684983 11 O 2.885294 2.675899 1.446674 2.405422 2.014389 12 S 2.675655 1.880874 2.684841 3.010918 3.579960 13 O 2.994536 2.688422 3.587326 3.442553 4.382645 14 H 1.083803 2.226217 3.444780 2.158308 4.342599 15 H 2.159861 3.441583 2.241516 1.079913 2.501807 16 H 4.508686 3.497628 4.266493 4.842658 5.009231 17 H 4.000418 2.769866 4.626727 4.801815 5.610750 18 H 4.748330 4.260445 3.518241 4.437516 3.788563 19 H 4.695427 4.613140 2.776087 3.899626 2.518089 6 7 8 9 10 6 H 0.000000 7 C 3.467166 0.000000 8 C 2.196382 1.485320 0.000000 9 C 4.661355 1.332912 2.508134 0.000000 10 C 2.672095 2.501745 1.335885 3.028994 0.000000 11 O 3.670303 2.380060 2.873515 3.414543 4.074227 12 S 2.491174 3.075842 2.662171 4.302037 3.643610 13 O 2.998861 4.318448 3.889701 5.596505 4.879285 14 H 2.451663 3.850079 3.345073 5.037620 4.306872 15 H 4.316927 3.326370 3.891184 4.204529 5.149577 16 H 3.752149 2.798195 2.131547 2.822662 1.080749 17 H 2.493301 3.497443 2.133314 4.107434 1.079778 18 H 4.987791 2.131102 2.813682 1.081591 2.831416 19 H 5.586600 2.129288 3.501139 1.081405 4.108912 11 12 13 14 15 11 O 0.000000 12 S 1.697005 0.000000 13 O 2.611158 1.456277 0.000000 14 H 3.882967 3.464175 3.423081 0.000000 15 H 3.185196 3.959069 4.160914 2.599248 0.000000 16 H 4.671092 4.494306 5.818747 5.240677 5.779994 17 H 4.773608 3.981075 5.048464 4.487247 5.805909 18 H 4.318914 4.964342 6.323581 5.654736 5.133458 19 H 3.736273 4.939909 6.158913 5.671577 4.342123 16 17 18 19 16 H 0.000000 17 H 1.800281 0.000000 18 H 2.258733 3.863650 0.000000 19 H 3.859430 5.187553 1.803613 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 0.541177 -0.127659 1.716371 2 6 0 0.334519 0.959935 0.713325 3 6 0 -0.401864 -1.457349 -0.055424 4 6 0 0.171540 -1.361618 1.335788 5 1 0 -0.676537 -2.480929 -0.378725 6 1 0 0.655978 1.953908 1.072450 7 6 0 -1.526587 -0.428231 -0.185750 8 6 0 -1.070684 0.939915 0.169925 9 6 0 -2.759374 -0.761633 -0.567501 10 6 0 -1.798813 2.050022 0.021330 11 8 0 0.612437 -1.067738 -1.010549 12 16 0 1.369188 0.431341 -0.765774 13 8 0 2.733917 0.269959 -0.283888 14 1 0 1.001918 0.122295 2.664986 15 1 0 0.277691 -2.261357 1.923508 16 1 0 -2.803752 2.054195 -0.376286 17 1 0 -1.450213 3.035688 0.291258 18 1 0 -3.570409 -0.051743 -0.657600 19 1 0 -3.051995 -1.771587 -0.820094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652544 0.9800618 0.8638211 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|LEM215|29-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.541177,0.127659,1.716371|C,-0.334519,-0.959935 ,0.713325|C,0.401864,1.457349,-0.055424|C,-0.17154,1.361618,1.335788|H ,0.676537,2.480929,-0.378725|H,-0.655978,-1.953908,1.07245|C,1.526587, 0.428231,-0.18575|C,1.070684,-0.939915,0.169925|C,2.759374,0.761633,-0 .567501|C,1.798813,-2.050022,0.02133|O,-0.612437,1.067738,-1.010549|S, -1.369188,-0.431341,-0.765774|O,-2.733917,-0.269959,-0.283888|H,-1.001 918,-0.122295,2.664986|H,-0.277691,2.261357,1.923508|H,2.803752,-2.054 195,-0.376286|H,1.450213,-3.035688,0.291258|H,3.570409,0.051743,-0.657 6|H,3.051995,1.771587,-0.820094||Version=EM64W-G09RevD.01|State=1-A|HF =-0.0340881|RMSD=5.052e-009|RMSF=1.362e-005|Dipole=1.4382884,-0.438554 8,0.213002|PG=C01 [X(C8H8O2S1)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 20:02:07 2018. 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_lem215.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.541177,0.127659,1.716371 C,0,-0.334519,-0.959935,0.713325 C,0,0.401864,1.457349,-0.055424 C,0,-0.17154,1.361618,1.335788 H,0,0.676537,2.480929,-0.378725 H,0,-0.655978,-1.953908,1.07245 C,0,1.526587,0.428231,-0.18575 C,0,1.070684,-0.939915,0.169925 C,0,2.759374,0.761633,-0.567501 C,0,1.798813,-2.050022,0.02133 O,0,-0.612437,1.067738,-1.010549 S,0,-1.369188,-0.431341,-0.765774 O,0,-2.733917,-0.269959,-0.283888 H,0,-1.001918,-0.122295,2.664986 H,0,-0.277691,2.261357,1.923508 H,0,2.803752,-2.054195,-0.376286 H,0,1.450213,-3.035688,0.291258 H,0,3.570409,0.051743,-0.6576 H,0,3.051995,1.771587,-0.820094 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5067 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.8809 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.4467 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4853 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.697 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1368 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.5934 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 125.2304 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 113.3622 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 111.1918 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 104.3183 calculate D2E/DX2 analytically ! ! A7 A(6,2,8) 113.6151 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 110.3925 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 103.0433 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.9706 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 108.3872 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 108.9923 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 114.4734 calculate D2E/DX2 analytically ! ! A14 A(5,3,11) 103.2946 calculate D2E/DX2 analytically ! ! A15 A(7,3,11) 106.1415 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.114 calculate D2E/DX2 analytically ! ! A17 A(1,4,15) 125.7433 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 119.1196 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 111.9327 calculate D2E/DX2 analytically ! ! A20 A(3,7,9) 122.4135 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 125.6522 calculate D2E/DX2 analytically ! ! A22 A(2,8,7) 112.6346 calculate D2E/DX2 analytically ! ! A23 A(2,8,10) 122.5065 calculate D2E/DX2 analytically ! ! A24 A(7,8,10) 124.8549 calculate D2E/DX2 analytically ! ! A25 A(7,9,18) 123.5878 calculate D2E/DX2 analytically ! ! A26 A(7,9,19) 123.4198 calculate D2E/DX2 analytically ! ! A27 A(18,9,19) 112.9924 calculate D2E/DX2 analytically ! ! A28 A(8,10,16) 123.4324 calculate D2E/DX2 analytically ! ! A29 A(8,10,17) 123.6961 calculate D2E/DX2 analytically ! ! A30 A(16,10,17) 112.8702 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 117.0861 calculate D2E/DX2 analytically ! ! A32 A(2,12,11) 96.6832 calculate D2E/DX2 analytically ! ! A33 A(2,12,13) 106.6452 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 111.5761 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.8548 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 50.689 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -59.7233 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,6) -2.0179 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,8) -131.4741 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 118.1136 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.1173 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,15) 178.1126 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,3) -177.7921 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,15) 0.4378 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -45.1909 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) 135.4983 calculate D2E/DX2 analytically ! ! D13 D(6,2,8,7) -174.5132 calculate D2E/DX2 analytically ! ! D14 D(6,2,8,10) 6.176 calculate D2E/DX2 analytically ! ! D15 D(12,2,8,7) 66.0376 calculate D2E/DX2 analytically ! ! D16 D(12,2,8,10) -113.2732 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) 57.7612 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) -57.1667 calculate D2E/DX2 analytically ! ! D19 D(6,2,12,11) 179.8682 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 64.9403 calculate D2E/DX2 analytically ! ! D21 D(8,2,12,11) -58.4761 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) -173.404 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,1) 178.1711 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,15) -0.1844 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,1) -52.3073 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,15) 129.3373 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,1) 62.7954 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,15) -115.5601 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,8) 54.2754 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,9) -125.288 calculate D2E/DX2 analytically ! ! D31 D(5,3,7,8) -175.9268 calculate D2E/DX2 analytically ! ! D32 D(5,3,7,9) 4.5097 calculate D2E/DX2 analytically ! ! D33 D(11,3,7,8) -62.6757 calculate D2E/DX2 analytically ! ! D34 D(11,3,7,9) 117.7608 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) -52.9743 calculate D2E/DX2 analytically ! ! D36 D(5,3,11,12) -175.6632 calculate D2E/DX2 analytically ! ! D37 D(7,3,11,12) 63.5706 calculate D2E/DX2 analytically ! ! D38 D(3,7,8,2) -6.2546 calculate D2E/DX2 analytically ! ! D39 D(3,7,8,10) 173.0372 calculate D2E/DX2 analytically ! ! D40 D(9,7,8,2) 173.2919 calculate D2E/DX2 analytically ! ! D41 D(9,7,8,10) -7.4163 calculate D2E/DX2 analytically ! ! D42 D(3,7,9,18) 179.4449 calculate D2E/DX2 analytically ! ! D43 D(3,7,9,19) -0.5947 calculate D2E/DX2 analytically ! ! D44 D(8,7,9,18) -0.0568 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,19) 179.9036 calculate D2E/DX2 analytically ! ! D46 D(2,8,10,16) 179.3403 calculate D2E/DX2 analytically ! ! D47 D(2,8,10,17) -1.1084 calculate D2E/DX2 analytically ! ! D48 D(7,8,10,16) 0.1155 calculate D2E/DX2 analytically ! ! D49 D(7,8,10,17) 179.6668 calculate D2E/DX2 analytically ! ! D50 D(3,11,12,2) -3.9394 calculate D2E/DX2 analytically ! ! D51 D(3,11,12,13) 106.9442 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 -0.541177 0.127659 1.716371 2 6 0 -0.334519 -0.959935 0.713325 3 6 0 0.401864 1.457349 -0.055424 4 6 0 -0.171540 1.361618 1.335788 5 1 0 0.676537 2.480929 -0.378725 6 1 0 -0.655978 -1.953908 1.072450 7 6 0 1.526587 0.428231 -0.185750 8 6 0 1.070684 -0.939915 0.169925 9 6 0 2.759374 0.761633 -0.567501 10 6 0 1.798813 -2.050022 0.021330 11 8 0 -0.612437 1.067738 -1.010549 12 16 0 -1.369188 -0.431341 -0.765774 13 8 0 -2.733917 -0.269959 -0.283888 14 1 0 -1.001918 -0.122295 2.664986 15 1 0 -0.277691 2.261357 1.923508 16 1 0 2.803752 -2.054195 -0.376286 17 1 0 1.450213 -3.035688 0.291258 18 1 0 3.570409 0.051743 -0.657600 19 1 0 3.051995 1.771587 -0.820094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493877 0.000000 3 C 2.407625 2.641306 0.000000 4 C 1.343179 2.409073 1.507789 0.000000 5 H 3.377889 3.748914 1.108009 2.216223 0.000000 6 H 2.181911 1.104667 3.745371 3.361062 4.852760 7 C 2.825607 2.489790 1.530056 2.463722 2.230111 8 C 2.475743 1.506745 2.498995 2.863461 3.486910 9 C 4.063451 3.765167 2.510796 3.545807 2.707365 10 C 3.618150 2.493642 3.776110 4.153237 4.684983 11 O 2.885294 2.675899 1.446674 2.405422 2.014389 12 S 2.675655 1.880874 2.684841 3.010918 3.579960 13 O 2.994536 2.688422 3.587326 3.442553 4.382645 14 H 1.083803 2.226217 3.444780 2.158308 4.342599 15 H 2.159861 3.441583 2.241516 1.079913 2.501807 16 H 4.508686 3.497628 4.266493 4.842658 5.009231 17 H 4.000418 2.769866 4.626727 4.801815 5.610750 18 H 4.748330 4.260445 3.518241 4.437516 3.788563 19 H 4.695427 4.613140 2.776087 3.899626 2.518089 6 7 8 9 10 6 H 0.000000 7 C 3.467166 0.000000 8 C 2.196382 1.485320 0.000000 9 C 4.661355 1.332912 2.508134 0.000000 10 C 2.672095 2.501745 1.335885 3.028994 0.000000 11 O 3.670303 2.380060 2.873515 3.414543 4.074227 12 S 2.491174 3.075842 2.662171 4.302037 3.643610 13 O 2.998861 4.318448 3.889701 5.596505 4.879285 14 H 2.451663 3.850079 3.345073 5.037620 4.306872 15 H 4.316927 3.326370 3.891184 4.204529 5.149577 16 H 3.752149 2.798195 2.131547 2.822662 1.080749 17 H 2.493301 3.497443 2.133314 4.107434 1.079778 18 H 4.987791 2.131102 2.813682 1.081591 2.831416 19 H 5.586600 2.129288 3.501139 1.081405 4.108912 11 12 13 14 15 11 O 0.000000 12 S 1.697005 0.000000 13 O 2.611158 1.456277 0.000000 14 H 3.882967 3.464175 3.423081 0.000000 15 H 3.185196 3.959069 4.160914 2.599248 0.000000 16 H 4.671092 4.494306 5.818747 5.240677 5.779994 17 H 4.773608 3.981075 5.048464 4.487247 5.805909 18 H 4.318914 4.964342 6.323581 5.654736 5.133458 19 H 3.736273 4.939909 6.158913 5.671577 4.342123 16 17 18 19 16 H 0.000000 17 H 1.800281 0.000000 18 H 2.258733 3.863650 0.000000 19 H 3.859430 5.187553 1.803613 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 0.541177 -0.127659 1.716371 2 6 0 0.334519 0.959935 0.713325 3 6 0 -0.401864 -1.457349 -0.055424 4 6 0 0.171540 -1.361618 1.335788 5 1 0 -0.676537 -2.480929 -0.378725 6 1 0 0.655978 1.953908 1.072450 7 6 0 -1.526587 -0.428231 -0.185750 8 6 0 -1.070684 0.939915 0.169925 9 6 0 -2.759374 -0.761633 -0.567501 10 6 0 -1.798813 2.050022 0.021330 11 8 0 0.612437 -1.067738 -1.010549 12 16 0 1.369188 0.431341 -0.765774 13 8 0 2.733917 0.269959 -0.283888 14 1 0 1.001918 0.122295 2.664986 15 1 0 0.277691 -2.261357 1.923508 16 1 0 -2.803752 2.054195 -0.376286 17 1 0 -1.450213 3.035688 0.291258 18 1 0 -3.570409 -0.051743 -0.657600 19 1 0 -3.051995 -1.771587 -0.820094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652544 0.9800618 0.8638211 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 351.2260964319 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: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\DA2\endoprod_opt_lem215.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880678638E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-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=6.99D-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=8.30D-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 -- -1.17485 -1.11396 -1.04100 -1.01045 -0.99285 Alpha occ. eigenvalues -- -0.90434 -0.86732 -0.80175 -0.78430 -0.71286 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60074 -0.56065 Alpha occ. eigenvalues -- -0.54965 -0.53122 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47773 -0.47413 -0.45597 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40025 -0.38627 -0.36633 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13534 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 0.21590 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 4.062014 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422847 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838375 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269318 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850705 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818487 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.047400 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909692 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.320842 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384554 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572738 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812495 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.659599 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845600 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.830682 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834868 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838196 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840578 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841010 Mulliken charges: 1 1 C -0.062014 2 C -0.422847 3 C 0.161625 4 C -0.269318 5 H 0.149295 6 H 0.181513 7 C -0.047400 8 C 0.090308 9 C -0.320842 10 C -0.384554 11 O -0.572738 12 S 1.187505 13 O -0.659599 14 H 0.154400 15 H 0.169318 16 H 0.165132 17 H 0.161804 18 H 0.159422 19 H 0.158990 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092385 2 C -0.241334 3 C 0.310920 4 C -0.099999 7 C -0.047400 8 C 0.090308 9 C -0.002429 10 C -0.057619 11 O -0.572738 12 S 1.187505 13 O -0.659599 APT charges: 1 1 C 0.005148 2 C -0.587296 3 C 0.368118 4 C -0.387701 5 H 0.105458 6 H 0.174030 7 C -0.057766 8 C 0.227703 9 C -0.411257 10 C -0.514776 11 O -0.777557 12 S 1.476162 13 O -0.775052 14 H 0.172483 15 H 0.204249 16 H 0.186290 17 H 0.210539 18 H 0.174698 19 H 0.206541 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177631 2 C -0.413266 3 C 0.473577 4 C -0.183452 7 C -0.057766 8 C 0.227703 9 C -0.030019 10 C -0.117946 11 O -0.777557 12 S 1.476162 13 O -0.775052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6558 Y= 1.1147 Z= 0.5414 Tot= 3.8601 N-N= 3.512260964319D+02 E-N=-6.304223254836D+02 KE=-3.450281732417D+01 Exact polarizability: 118.144 7.060 107.599 5.889 8.024 57.155 Approx polarizability: 88.059 8.801 85.173 7.798 8.354 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 --- -0.4222 -0.1350 -0.0866 0.9632 2.0912 2.1118 Low frequencies --- 61.6254 114.7658 173.1087 Diagonal vibrational polarizability: 21.1035491 26.0228909 22.2784406 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 -- 61.6254 114.7658 173.1087 Red. masses -- 3.9444 6.6761 5.4279 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3079 3.4191 5.5080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 3 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 0.03 0.01 0.10 4 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 5 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 6 1 -0.06 -0.03 0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 7 6 -0.03 -0.02 0.04 0.02 0.00 0.01 0.01 -0.03 0.10 8 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 9 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 10 6 0.09 0.01 -0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 11 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 12 16 0.03 0.05 0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 13 8 0.00 -0.02 0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 14 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 15 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 16 1 0.13 0.02 -0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 17 1 0.11 0.03 -0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 18 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 19 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 4 5 6 A A A Frequencies -- 217.1343 288.5211 300.3948 Red. masses -- 6.8187 8.0324 3.0549 Frc consts -- 0.1894 0.3940 0.1624 IR Inten -- 19.7546 10.6921 2.0210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 0.11 -0.08 0.02 0.02 0.06 -0.02 -0.03 2 6 0.00 0.02 0.06 -0.03 0.04 0.03 -0.03 0.03 0.04 3 6 0.07 0.04 -0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 4 6 -0.18 0.04 0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 5 1 0.13 0.03 -0.10 0.01 0.00 -0.02 -0.04 0.00 -0.03 6 1 -0.05 0.02 0.10 0.08 0.01 0.03 -0.05 0.03 0.06 7 6 0.04 0.00 -0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 8 6 0.01 0.01 -0.04 0.02 0.11 -0.03 0.00 0.02 0.01 9 6 0.03 -0.10 0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 10 6 -0.06 -0.03 0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 11 8 0.13 0.05 0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 12 16 0.03 0.13 0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 13 8 0.11 -0.29 -0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 14 1 -0.47 0.04 0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 15 1 -0.36 0.04 0.10 0.13 -0.01 -0.10 0.20 -0.04 -0.10 16 1 -0.06 -0.07 0.04 0.16 0.35 -0.01 -0.16 -0.34 -0.16 17 1 -0.13 -0.02 0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 18 1 -0.04 -0.17 0.15 0.06 -0.16 0.22 0.09 0.42 0.16 19 1 0.09 -0.13 0.13 0.24 -0.10 0.16 -0.27 0.33 -0.01 7 8 9 A A A Frequencies -- 349.0884 362.3116 394.3679 Red. masses -- 3.9296 4.6306 2.7053 Frc consts -- 0.2821 0.3581 0.2479 IR Inten -- 8.4745 12.1444 5.3263 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 5 1 -0.09 0.05 -0.06 -0.20 0.10 0.00 0.09 -0.08 0.08 6 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 7 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 8 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 9 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 10 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 11 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 12 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 13 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 14 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 15 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 16 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 17 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 18 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 19 1 0.03 -0.17 0.01 0.29 -0.19 0.01 -0.37 0.13 0.05 10 11 12 A A A Frequencies -- 445.7193 470.3627 529.7291 Red. masses -- 3.3123 3.8550 3.1570 Frc consts -- 0.3877 0.5025 0.5220 IR Inten -- 15.1498 4.3164 20.8891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 4 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 6 1 0.02 -0.03 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 7 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.12 8 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 9 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 10 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 11 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 12 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 13 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 14 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 15 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 16 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 17 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 18 1 -0.06 0.01 0.22 -0.18 -0.08 0.47 -0.14 -0.06 0.02 19 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 13 14 15 A A A Frequencies -- 559.9885 609.5590 615.3590 Red. masses -- 2.6957 2.2200 1.6016 Frc consts -- 0.4981 0.4860 0.3573 IR Inten -- 8.0545 10.6642 7.3319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 3 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 5 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 6 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 7 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 8 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 9 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 10 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 11 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 12 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 13 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 14 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 15 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 16 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 17 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 18 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 19 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.4453 699.5408 752.7958 Red. masses -- 2.6776 3.4281 4.6445 Frc consts -- 0.6250 0.9884 1.5507 IR Inten -- 58.2754 41.9165 4.2536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 6 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 7 6 0.01 -0.03 0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 8 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 9 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 10 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 11 8 0.12 0.19 0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 12 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 13 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 14 1 0.11 -0.09 -0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 15 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 16 1 -0.10 -0.02 0.31 -0.12 0.05 0.37 -0.03 0.07 0.06 17 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 18 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 19 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 19 20 21 A A A Frequencies -- 819.6222 841.1227 860.3226 Red. masses -- 2.2638 3.9839 1.9130 Frc consts -- 0.8960 1.6606 0.8343 IR Inten -- 11.3757 4.8981 7.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 0.04 -0.02 -0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 -0.09 0.03 0.02 3 6 0.08 -0.08 0.02 0.08 0.13 0.11 -0.01 0.13 0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 0.08 -0.03 -0.03 5 1 0.14 -0.10 0.04 0.03 0.15 0.08 -0.22 0.17 0.02 6 1 0.07 0.07 0.23 -0.04 0.11 0.09 -0.34 0.06 0.12 7 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 0.03 0.08 0.01 8 6 0.02 0.08 0.00 0.07 -0.04 0.06 -0.02 -0.10 -0.03 9 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 0.06 0.06 0.03 10 6 -0.02 0.08 0.00 0.09 -0.08 0.03 0.01 -0.11 -0.01 11 8 0.00 0.00 0.00 0.08 -0.01 -0.15 -0.03 -0.02 0.03 12 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 14 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 -0.39 0.10 0.11 15 1 -0.51 0.09 0.37 0.43 -0.12 0.16 -0.51 0.01 0.13 16 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 0.01 0.15 0.05 17 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 0.30 -0.22 0.07 18 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 -0.05 -0.08 -0.02 19 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 0.27 -0.02 0.07 22 23 24 A A A Frequencies -- 930.0836 947.7720 965.3643 Red. masses -- 1.7857 1.5817 1.5881 Frc consts -- 0.9101 0.8371 0.8720 IR Inten -- 7.6562 4.3818 1.9454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 4 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 5 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 6 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 7 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 8 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 9 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 10 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 11 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 12 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 15 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 16 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 17 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 18 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 19 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1027.1130 1030.2959 1041.7844 Red. masses -- 3.5274 1.3595 1.3570 Frc consts -- 2.1925 0.8503 0.8677 IR Inten -- 105.3221 35.1700 108.3838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 3 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 4 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 5 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 6 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 8 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 9 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 10 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 11 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 12 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 15 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 16 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 17 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 18 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 19 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 28 29 30 A A A Frequencies -- 1069.4736 1076.7936 1086.2682 Red. masses -- 1.7443 4.2391 1.6109 Frc consts -- 1.1754 2.8959 1.1199 IR Inten -- 36.3239 180.1255 54.0325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 3 6 0.03 0.05 0.13 0.00 -0.04 -0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 5 1 0.24 -0.19 0.70 -0.15 0.01 -0.05 0.00 0.06 -0.26 6 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 7 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 8 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 9 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 10 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 11 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 12 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 13 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 14 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 15 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 16 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 17 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 18 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 19 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.4252 1146.6212 1192.4282 Red. masses -- 1.7663 1.1694 1.2256 Frc consts -- 1.2948 0.9059 1.0268 IR Inten -- 88.9925 2.0054 3.3407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 6 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 7 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 8 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 9 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 10 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 11 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 12 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 15 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 16 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 17 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 18 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 19 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.2823 1230.0623 1262.9662 Red. masses -- 1.9593 2.0920 1.8206 Frc consts -- 1.6576 1.8650 1.7110 IR Inten -- 20.9969 8.1257 42.6243 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 6 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 7 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 8 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 9 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 10 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 11 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 12 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 15 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 16 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 17 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 18 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 19 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.3109 1313.6310 1330.6585 Red. masses -- 2.1591 2.4603 1.2074 Frc consts -- 2.1875 2.5014 1.2596 IR Inten -- 13.7785 7.5289 18.7058 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 3 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 4 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 5 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 6 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 7 6 0.04 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 8 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 9 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 10 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 11 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 -0.62 0.14 0.00 -0.14 0.00 0.00 0.04 -0.02 15 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 16 1 -0.02 0.29 0.04 0.00 -0.25 -0.02 -0.01 -0.57 -0.08 17 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 18 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 19 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 40 41 42 A A A Frequencies -- 1350.2141 1734.2633 1790.7494 Red. masses -- 1.4358 8.5862 9.7840 Frc consts -- 1.5422 15.2154 18.4856 IR Inten -- 48.4836 12.5798 9.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 6 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 7 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.24 0.00 0.07 8 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 9 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 10 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.28 -0.43 0.06 11 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 15 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 16 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 17 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 18 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.03 43 44 45 A A A Frequencies -- 1804.9263 2706.3098 2719.8779 Red. masses -- 9.9170 1.0677 1.0705 Frc consts -- 19.0348 4.6074 4.6660 IR Inten -- 0.7840 56.5589 42.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 6 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 7 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.09 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 11 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 15 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 16 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 17 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.20 -0.05 18 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 19 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7763 2728.9545 2756.4635 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7831 4.7976 4.8033 IR Inten -- 85.7712 70.5728 107.3946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -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 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 -0.02 -0.09 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 6 1 -0.03 -0.09 -0.03 0.08 0.24 0.09 0.03 0.09 0.03 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.21 16 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 17 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 18 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 19 1 -0.22 -0.60 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2773.4128 2781.2878 2789.8066 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8987 4.8101 4.8373 IR Inten -- 153.4916 176.6280 145.1106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 6 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 10 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 15 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 16 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 17 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 18 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.24 0.21 -0.03 19 1 -0.02 -0.08 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.763031841.456572089.25351 X 0.99940 -0.01032 0.03309 Y 0.01006 0.99992 0.00783 Z -0.03317 -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 0.04704 0.04146 Rotational constants (GHZ): 1.66525 0.98006 0.86382 Zero-point vibrational energy 353085.4 (Joules/Mol) 84.38942 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.67 165.12 249.06 312.41 415.12 (Kelvin) 432.20 502.26 521.28 567.41 641.29 676.75 762.16 805.70 877.02 885.36 905.63 1006.48 1083.10 1179.25 1210.19 1237.81 1338.18 1363.63 1388.94 1477.78 1482.36 1498.89 1538.73 1549.26 1562.90 1604.85 1649.73 1715.64 1724.06 1769.78 1817.12 1886.68 1890.02 1914.52 1942.65 2495.21 2576.49 2596.88 3893.77 3913.29 3918.90 3926.35 3965.93 3990.32 4001.65 4013.90 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110933 Sum of electronic and thermal Free Energies= 0.065611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.021 24.312 Vibration 1 0.597 1.973 4.404 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.401 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 0.434 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138603D-45 -45.858229 -105.592473 Total V=0 0.999023D+16 15.999575 36.840384 Vib (Bot) 0.221497D-59 -59.654633 -137.359868 Vib (Bot) 1 0.335029D+01 0.525083 1.209048 Vib (Bot) 2 0.178276D+01 0.251093 0.578164 Vib (Bot) 3 0.116297D+01 0.065568 0.150975 Vib (Bot) 4 0.912062D+00 -0.039976 -0.092047 Vib (Bot) 5 0.663339D+00 -0.178265 -0.410469 Vib (Bot) 6 0.632949D+00 -0.198631 -0.457366 Vib (Bot) 7 0.528831D+00 -0.276683 -0.637087 Vib (Bot) 8 0.505112D+00 -0.296612 -0.682975 Vib (Bot) 9 0.453810D+00 -0.343126 -0.790077 Vib (Bot) 10 0.386076D+00 -0.413327 -0.951720 Vib (Bot) 11 0.358495D+00 -0.445517 -1.025840 Vib (Bot) 12 0.301983D+00 -0.520017 -1.197383 Vib (Bot) 13 0.277549D+00 -0.556660 -1.281758 Vib (Bot) 14 0.242552D+00 -0.615195 -1.416538 Vib (Bot) 15 0.238814D+00 -0.621940 -1.432069 Vib (V=0) 0.159651D+03 2.203171 5.072989 Vib (V=0) 1 0.388740D+01 0.589659 1.357740 Vib (V=0) 2 0.235155D+01 0.371354 0.855075 Vib (V=0) 3 0.176590D+01 0.246965 0.568659 Vib (V=0) 4 0.154012D+01 0.187556 0.431863 Vib (V=0) 5 0.133067D+01 0.124071 0.285685 Vib (V=0) 6 0.130661D+01 0.116147 0.267438 Vib (V=0) 7 0.122778D+01 0.089120 0.205207 Vib (V=0) 8 0.121073D+01 0.083048 0.191224 Vib (V=0) 9 0.117524D+01 0.070125 0.161469 Vib (V=0) 10 0.113171D+01 0.053734 0.123728 Vib (V=0) 11 0.111524D+01 0.047368 0.109069 Vib (V=0) 12 0.108412D+01 0.035077 0.080767 Vib (V=0) 13 0.107187D+01 0.030141 0.069403 Vib (V=0) 14 0.105573D+01 0.023551 0.054229 Vib (V=0) 15 0.105410D+01 0.022884 0.052692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730954D+06 5.863890 13.502105 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016630 -0.000002081 -0.000006603 2 6 0.000008309 0.000004012 0.000020061 3 6 -0.000024109 -0.000011595 -0.000039895 4 6 0.000009177 -0.000009860 0.000017500 5 1 0.000000487 -0.000003476 0.000005325 6 1 -0.000004299 0.000014699 -0.000012124 7 6 0.000017607 0.000026354 -0.000007068 8 6 -0.000012536 -0.000032427 0.000019105 9 6 -0.000012881 -0.000022653 0.000012682 10 6 0.000018070 0.000014367 -0.000009660 11 8 -0.000004134 -0.000020838 0.000013342 12 16 0.000011181 0.000026949 -0.000008362 13 8 0.000007085 -0.000000931 -0.000005656 14 1 -0.000013640 0.000000397 -0.000003733 15 1 0.000006056 0.000007294 0.000007101 16 1 0.000002794 0.000006983 -0.000006298 17 1 -0.000007583 -0.000003877 0.000006154 18 1 -0.000011981 -0.000001156 0.000002826 19 1 -0.000006233 0.000007840 -0.000004696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039895 RMS 0.000013624 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035850 RMS 0.000008518 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 0.03846 0.04408 0.04494 0.04932 Eigenvalues --- 0.05571 0.05671 0.08166 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09726 0.09957 0.10556 Eigenvalues --- 0.10639 0.10683 0.13681 0.14405 0.14870 Eigenvalues --- 0.15879 0.16366 0.19897 0.25075 0.25898 Eigenvalues --- 0.26172 0.26821 0.26904 0.27140 0.27827 Eigenvalues --- 0.28046 0.28221 0.30539 0.32659 0.34454 Eigenvalues --- 0.36093 0.43421 0.48657 0.64702 0.77173 Eigenvalues --- 0.78147 Angle between quadratic step and forces= 66.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034072 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 -0.00001 0.00000 -0.00004 -0.00004 2.82298 R2 2.53824 -0.00001 0.00000 -0.00001 -0.00001 2.53823 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.08752 -0.00002 0.00000 -0.00006 -0.00006 2.08746 R5 2.84733 -0.00001 0.00000 -0.00005 -0.00005 2.84728 R6 3.55434 0.00001 0.00000 0.00010 0.00010 3.55444 R7 2.84931 0.00001 0.00000 0.00006 0.00006 2.84936 R8 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09383 R9 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R10 2.73382 -0.00001 0.00000 -0.00008 -0.00008 2.73373 R11 2.04074 0.00001 0.00000 0.00003 0.00003 2.04077 R12 2.80685 0.00000 0.00000 0.00007 0.00007 2.80692 R13 2.51884 -0.00004 0.00000 -0.00004 -0.00004 2.51880 R14 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R15 2.04391 -0.00001 0.00000 -0.00003 -0.00003 2.04388 R16 2.04356 0.00001 0.00000 0.00003 0.00003 2.04359 R17 2.04232 0.00000 0.00000 0.00001 0.00001 2.04233 R18 2.04048 0.00001 0.00000 0.00003 0.00003 2.04051 R19 3.20687 -0.00003 0.00000 -0.00016 -0.00016 3.20672 R20 2.75197 -0.00001 0.00000 -0.00002 -0.00002 2.75194 A1 2.02697 0.00000 0.00000 0.00002 0.00002 2.02699 A2 2.06985 0.00000 0.00000 -0.00002 -0.00002 2.06983 A3 2.18568 0.00000 0.00000 0.00000 0.00000 2.18568 A4 1.97854 0.00000 0.00000 0.00006 0.00006 1.97860 A5 1.94066 0.00000 0.00000 -0.00003 -0.00003 1.94064 A6 1.82070 0.00000 0.00000 0.00010 0.00010 1.82079 A7 1.98296 0.00000 0.00000 0.00009 0.00009 1.98305 A8 1.92671 0.00000 0.00000 -0.00018 -0.00018 1.92654 A9 1.79844 -0.00001 0.00000 -0.00006 -0.00006 1.79838 A10 2.00662 0.00000 0.00000 -0.00007 -0.00007 2.00654 A11 1.89171 -0.00001 0.00000 -0.00007 -0.00007 1.89165 A12 1.90228 0.00001 0.00000 0.00007 0.00007 1.90235 A13 1.99794 0.00000 0.00000 0.00000 0.00000 1.99794 A14 1.80283 0.00000 0.00000 0.00004 0.00004 1.80287 A15 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A16 2.00912 -0.00001 0.00000 -0.00003 -0.00003 2.00909 A17 2.19464 0.00000 0.00000 0.00004 0.00004 2.19467 A18 2.07903 0.00000 0.00000 -0.00001 -0.00001 2.07902 A19 1.95359 0.00001 0.00000 0.00005 0.00005 1.95365 A20 2.13652 0.00001 0.00000 0.00003 0.00003 2.13655 A21 2.19304 -0.00001 0.00000 -0.00009 -0.00009 2.19296 A22 1.96584 -0.00001 0.00000 -0.00006 -0.00006 1.96579 A23 2.13814 0.00003 0.00000 0.00021 0.00021 2.13835 A24 2.17913 -0.00003 0.00000 -0.00015 -0.00015 2.17898 A25 2.15701 -0.00001 0.00000 -0.00005 -0.00005 2.15696 A26 2.15408 0.00000 0.00000 -0.00005 -0.00005 2.15403 A27 1.97209 0.00001 0.00000 0.00010 0.00010 1.97219 A28 2.15430 -0.00001 0.00000 -0.00004 -0.00004 2.15426 A29 2.15890 0.00000 0.00000 -0.00007 -0.00007 2.15884 A30 1.96996 0.00001 0.00000 0.00011 0.00011 1.97007 A31 2.04354 0.00000 0.00000 0.00000 0.00000 2.04353 A32 1.68744 0.00000 0.00000 0.00005 0.00005 1.68749 A33 1.86131 0.00000 0.00000 0.00000 0.00000 1.86131 A34 1.94737 0.00000 0.00000 0.00000 0.00000 1.94737 D1 -3.13906 0.00001 0.00000 0.00005 0.00005 -3.13901 D2 0.88469 0.00000 0.00000 -0.00010 -0.00010 0.88459 D3 -1.04237 0.00001 0.00000 -0.00007 -0.00007 -1.04244 D4 -0.03522 0.00000 0.00000 -0.00010 -0.00010 -0.03532 D5 -2.29466 0.00000 0.00000 -0.00025 -0.00025 -2.29490 D6 2.06147 0.00000 0.00000 -0.00022 -0.00022 2.06125 D7 -0.00205 0.00001 0.00000 0.00038 0.00038 -0.00167 D8 3.10865 0.00000 0.00000 0.00036 0.00036 3.10901 D9 -3.10306 0.00001 0.00000 0.00054 0.00054 -3.10252 D10 0.00764 0.00001 0.00000 0.00052 0.00052 0.00817 D11 -0.78873 -0.00001 0.00000 -0.00031 -0.00031 -0.78904 D12 2.36489 0.00000 0.00000 -0.00021 -0.00021 2.36468 D13 -3.04583 -0.00001 0.00000 -0.00044 -0.00044 -3.04627 D14 0.10779 0.00000 0.00000 -0.00034 -0.00034 0.10745 D15 1.15257 0.00000 0.00000 -0.00024 -0.00024 1.15234 D16 -1.97699 0.00000 0.00000 -0.00014 -0.00014 -1.97713 D17 1.00812 0.00000 0.00000 -0.00033 -0.00033 1.00780 D18 -0.99775 0.00000 0.00000 -0.00034 -0.00034 -0.99809 D19 3.13929 0.00000 0.00000 -0.00030 -0.00030 3.13900 D20 1.13342 0.00000 0.00000 -0.00031 -0.00031 1.13311 D21 -1.02060 -0.00001 0.00000 -0.00031 -0.00031 -1.02091 D22 -3.02647 0.00000 0.00000 -0.00033 -0.00033 -3.02680 D23 3.10967 0.00000 0.00000 -0.00014 -0.00014 3.10953 D24 -0.00322 0.00000 0.00000 -0.00013 -0.00013 -0.00335 D25 -0.91293 -0.00001 0.00000 -0.00025 -0.00025 -0.91319 D26 2.25736 0.00000 0.00000 -0.00024 -0.00024 2.25712 D27 1.09599 -0.00001 0.00000 -0.00020 -0.00020 1.09579 D28 -2.01690 0.00000 0.00000 -0.00019 -0.00019 -2.01709 D29 0.94729 0.00001 0.00000 -0.00017 -0.00017 0.94712 D30 -2.18669 0.00000 0.00000 -0.00021 -0.00021 -2.18690 D31 -3.07050 0.00000 0.00000 -0.00032 -0.00032 -3.07082 D32 0.07871 0.00000 0.00000 -0.00036 -0.00036 0.07835 D33 -1.09390 0.00000 0.00000 -0.00024 -0.00024 -1.09414 D34 2.05531 0.00000 0.00000 -0.00028 -0.00028 2.05503 D35 -0.92458 0.00000 0.00000 -0.00034 -0.00034 -0.92492 D36 -3.06590 0.00000 0.00000 -0.00032 -0.00032 -3.06622 D37 1.10952 0.00000 0.00000 -0.00036 -0.00036 1.10916 D38 -0.10916 0.00000 0.00000 0.00038 0.00038 -0.10879 D39 3.02007 0.00000 0.00000 0.00028 0.00028 3.02035 D40 3.02451 0.00000 0.00000 0.00042 0.00042 3.02493 D41 -0.12944 0.00000 0.00000 0.00032 0.00032 -0.12912 D42 3.13190 0.00000 0.00000 -0.00003 -0.00003 3.13187 D43 -0.01038 0.00000 0.00000 -0.00012 -0.00012 -0.01050 D44 -0.00099 0.00000 0.00000 -0.00008 -0.00008 -0.00107 D45 3.13991 -0.00001 0.00000 -0.00017 -0.00017 3.13974 D46 3.13008 -0.00001 0.00000 -0.00019 -0.00019 3.12989 D47 -0.01934 0.00000 0.00000 -0.00019 -0.00019 -0.01953 D48 0.00202 0.00000 0.00000 -0.00008 -0.00008 0.00194 D49 3.13578 0.00000 0.00000 -0.00008 -0.00008 3.13570 D50 -0.06876 0.00000 0.00000 0.00048 0.00048 -0.06828 D51 1.86653 0.00000 0.00000 0.00050 0.00050 1.86703 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-3.730121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5067 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8809 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,5) 1.108 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5301 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4467 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0799 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4853 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3329 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3359 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0816 -DE/DX = 0.0 ! ! R16 R(9,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0807 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0798 -DE/DX = 0.0 ! ! R19 R(11,12) 1.697 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1368 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.5934 -DE/DX = 0.0 ! ! A3 A(4,1,14) 125.2304 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.3622 -DE/DX = 0.0 ! ! A5 A(1,2,8) 111.1918 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.3183 -DE/DX = 0.0 ! ! A7 A(6,2,8) 113.6151 -DE/DX = 0.0 ! ! A8 A(6,2,12) 110.3925 -DE/DX = 0.0 ! ! A9 A(8,2,12) 103.0433 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.9706 -DE/DX = 0.0 ! ! A11 A(4,3,7) 108.3872 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.9923 -DE/DX = 0.0 ! ! A13 A(5,3,7) 114.4734 -DE/DX = 0.0 ! ! A14 A(5,3,11) 103.2946 -DE/DX = 0.0 ! ! A15 A(7,3,11) 106.1415 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.114 -DE/DX = 0.0 ! ! A17 A(1,4,15) 125.7433 -DE/DX = 0.0 ! ! A18 A(3,4,15) 119.1196 -DE/DX = 0.0 ! ! A19 A(3,7,8) 111.9327 -DE/DX = 0.0 ! ! A20 A(3,7,9) 122.4135 -DE/DX = 0.0 ! ! A21 A(8,7,9) 125.6522 -DE/DX = 0.0 ! ! A22 A(2,8,7) 112.6346 -DE/DX = 0.0 ! ! A23 A(2,8,10) 122.5065 -DE/DX = 0.0 ! ! A24 A(7,8,10) 124.8549 -DE/DX = 0.0 ! ! A25 A(7,9,18) 123.5878 -DE/DX = 0.0 ! ! A26 A(7,9,19) 123.4198 -DE/DX = 0.0 ! ! A27 A(18,9,19) 112.9924 -DE/DX = 0.0 ! ! A28 A(8,10,16) 123.4324 -DE/DX = 0.0 ! ! A29 A(8,10,17) 123.6961 -DE/DX = 0.0 ! ! A30 A(16,10,17) 112.8702 -DE/DX = 0.0 ! ! A31 A(3,11,12) 117.0861 -DE/DX = 0.0 ! ! A32 A(2,12,11) 96.6832 -DE/DX = 0.0 ! ! A33 A(2,12,13) 106.6452 -DE/DX = 0.0 ! ! A34 A(11,12,13) 111.5761 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.8548 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 50.689 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -59.7233 -DE/DX = 0.0 ! ! D4 D(14,1,2,6) -2.0179 -DE/DX = 0.0 ! ! D5 D(14,1,2,8) -131.4741 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 118.1136 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.1173 -DE/DX = 0.0 ! ! D8 D(2,1,4,15) 178.1126 -DE/DX = 0.0 ! ! D9 D(14,1,4,3) -177.7921 -DE/DX = 0.0 ! ! D10 D(14,1,4,15) 0.4378 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -45.1909 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) 135.4983 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) -174.5132 -DE/DX = 0.0 ! ! D14 D(6,2,8,10) 6.176 -DE/DX = 0.0 ! ! D15 D(12,2,8,7) 66.0376 -DE/DX = 0.0 ! ! D16 D(12,2,8,10) -113.2732 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 57.7612 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -57.1667 -DE/DX = 0.0 ! ! D19 D(6,2,12,11) 179.8682 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 64.9403 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) -58.4761 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) -173.404 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 178.1711 -DE/DX = 0.0 ! ! D24 D(5,3,4,15) -0.1844 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -52.3073 -DE/DX = 0.0 ! ! D26 D(7,3,4,15) 129.3373 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) 62.7954 -DE/DX = 0.0 ! ! D28 D(11,3,4,15) -115.5601 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 54.2754 -DE/DX = 0.0 ! ! D30 D(4,3,7,9) -125.288 -DE/DX = 0.0 ! ! D31 D(5,3,7,8) -175.9268 -DE/DX = 0.0 ! ! D32 D(5,3,7,9) 4.5097 -DE/DX = 0.0 ! ! D33 D(11,3,7,8) -62.6757 -DE/DX = 0.0 ! ! D34 D(11,3,7,9) 117.7608 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) -52.9743 -DE/DX = 0.0 ! ! D36 D(5,3,11,12) -175.6632 -DE/DX = 0.0 ! ! D37 D(7,3,11,12) 63.5706 -DE/DX = 0.0 ! ! D38 D(3,7,8,2) -6.2546 -DE/DX = 0.0 ! ! D39 D(3,7,8,10) 173.0372 -DE/DX = 0.0 ! ! D40 D(9,7,8,2) 173.2919 -DE/DX = 0.0 ! ! D41 D(9,7,8,10) -7.4163 -DE/DX = 0.0 ! ! D42 D(3,7,9,18) 179.4449 -DE/DX = 0.0 ! ! D43 D(3,7,9,19) -0.5947 -DE/DX = 0.0 ! ! D44 D(8,7,9,18) -0.0568 -DE/DX = 0.0 ! ! D45 D(8,7,9,19) 179.9036 -DE/DX = 0.0 ! ! D46 D(2,8,10,16) 179.3403 -DE/DX = 0.0 ! ! D47 D(2,8,10,17) -1.1084 -DE/DX = 0.0 ! ! D48 D(7,8,10,16) 0.1155 -DE/DX = 0.0 ! ! D49 D(7,8,10,17) 179.6668 -DE/DX = 0.0 ! ! D50 D(3,11,12,2) -3.9394 -DE/DX = 0.0 ! ! 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 20:02:11 2018.