Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6248. 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 07-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\ex3exoproduct.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99807 -0.93111 -0.1622 C 1.72503 -1.48979 -0.04088 C 0.60531 -0.66522 0.16337 C 0.7793 0.7312 0.22349 C 2.0602 1.28438 0.09791 C 3.16864 0.45595 -0.08653 H -0.78953 -2.30732 -0.01787 H 3.86182 -1.57695 -0.31488 H 1.60172 -2.5697 -0.09683 C -0.73759 -1.26671 0.35282 C -0.42664 1.6146 0.37214 H 2.19252 2.36491 0.14216 H 4.16337 0.88845 -0.17686 H -0.23416 2.67066 0.0946 S -2.08759 -0.32502 -0.47288 O -3.15732 -0.32503 0.52805 O -1.41826 1.21112 -0.58014 H -0.96975 -1.34078 1.43877 H -0.85372 1.5825 1.39299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3996 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1059 estimate D2E/DX2 ! ! R14 R(10,15) 1.8415 estimate D2E/DX2 ! ! R15 R(10,18) 1.1129 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,17) 1.4328 estimate D2E/DX2 ! ! R18 R(11,19) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.465 estimate D2E/DX2 ! ! R20 R(15,17) 1.6791 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8804 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9047 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2992 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7431 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9558 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3034 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1206 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5518 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0408 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2129 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.708 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2319 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9361 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8319 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8998 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0469 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0524 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4083 estimate D2E/DX2 ! ! A20 A(3,10,15) 113.5153 estimate D2E/DX2 ! ! A21 A(3,10,18) 109.9014 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.2452 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.7524 estimate D2E/DX2 ! ! A24 A(15,10,18) 108.5792 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.3261 estimate D2E/DX2 ! ! A26 A(4,11,17) 108.9176 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.5748 estimate D2E/DX2 ! ! A28 A(14,11,17) 102.826 estimate D2E/DX2 ! ! A29 A(14,11,19) 108.9906 estimate D2E/DX2 ! ! A30 A(17,11,19) 109.7382 estimate D2E/DX2 ! ! A31 A(10,15,16) 103.2349 estimate D2E/DX2 ! ! A32 A(10,15,17) 101.7855 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.5568 estimate D2E/DX2 ! ! A34 A(11,17,15) 119.4102 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.25 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7509 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6641 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1631 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6234 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7143 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4625 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.1997 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9756 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2437 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5246 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2562 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8365 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.9293 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3748 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8594 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -19.3164 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -141.2638 estimate D2E/DX2 ! ! D19 D(2,3,10,18) 96.9287 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 162.4868 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 40.5395 estimate D2E/DX2 ! ! D22 D(4,3,10,18) -81.2681 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0273 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8462 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.7592 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.1143 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -161.8994 estimate D2E/DX2 ! ! D28 D(3,4,11,17) -48.1124 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 73.8332 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.8511 estimate D2E/DX2 ! ! D31 D(5,4,11,17) 129.6381 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -108.4163 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7607 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.577 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.113 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5493 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -137.3824 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -23.7822 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 97.8416 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -148.5582 estimate D2E/DX2 ! ! D41 D(18,10,15,16) -14.8413 estimate D2E/DX2 ! ! D42 D(18,10,15,17) 98.7589 estimate D2E/DX2 ! ! D43 D(4,11,17,15) 63.2538 estimate D2E/DX2 ! ! D44 D(14,11,17,15) -176.2613 estimate D2E/DX2 ! ! D45 D(19,11,17,15) -60.3956 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -26.7237 estimate D2E/DX2 ! ! D47 D(16,15,17,11) 82.079 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998069 -0.931109 -0.162195 2 6 0 1.725025 -1.489791 -0.040875 3 6 0 0.605306 -0.665218 0.163368 4 6 0 0.779303 0.731202 0.223485 5 6 0 2.060195 1.284377 0.097909 6 6 0 3.168641 0.455949 -0.086529 7 1 0 -0.789529 -2.307315 -0.017865 8 1 0 3.861821 -1.576953 -0.314875 9 1 0 1.601716 -2.569703 -0.096832 10 6 0 -0.737591 -1.266708 0.352824 11 6 0 -0.426642 1.614596 0.372143 12 1 0 2.192515 2.364907 0.142155 13 1 0 4.163366 0.888452 -0.176862 14 1 0 -0.234158 2.670656 0.094601 15 16 0 -2.087594 -0.325015 -0.472882 16 8 0 -3.157316 -0.325034 0.528051 17 8 0 -1.418258 1.211122 -0.580142 18 1 0 -0.969754 -1.340777 1.438765 19 1 0 -0.853717 1.582501 1.392986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395523 0.000000 3 C 2.429404 1.405492 0.000000 4 C 2.799098 2.428392 1.408502 0.000000 5 C 2.419843 2.797786 2.433497 1.400877 0.000000 6 C 1.399554 2.423224 2.808941 2.425038 1.396053 7 H 4.032452 2.644212 2.162150 3.428129 4.586347 8 H 1.089263 2.156054 3.415387 3.888358 3.406385 9 H 2.153849 1.088369 2.165087 3.416861 3.886137 10 C 3.785898 2.503846 1.483596 2.511840 3.794815 11 C 4.300555 3.799668 2.511186 1.502261 2.523610 12 H 3.406651 3.887254 3.420722 2.161660 1.089501 13 H 2.160772 3.408818 3.897363 3.411288 2.157680 14 H 4.846230 4.600660 3.440564 2.192076 2.680641 15 S 5.131067 4.009912 2.787878 3.133627 4.485543 16 O 6.223546 5.051494 3.795529 4.087220 5.477011 17 O 4.926234 4.179231 2.858019 2.388601 3.544680 18 H 4.298200 3.077885 2.136313 2.971397 4.227283 19 H 4.855211 4.259677 2.948381 2.181558 3.202653 6 7 8 9 10 6 C 0.000000 7 H 4.827779 0.000000 8 H 2.159938 4.717701 0.000000 9 H 3.407335 2.406893 2.478138 0.000000 10 C 4.291763 1.105880 4.657968 2.715206 0.000000 11 C 3.805115 3.957926 5.389703 4.673599 2.898099 12 H 2.156209 5.545075 4.305081 4.975594 4.671031 13 H 1.088438 5.896556 2.487609 4.304334 5.380024 14 H 4.064084 5.010118 5.914972 5.555938 3.977808 15 S 5.327962 2.412784 6.081764 4.334864 1.841490 16 O 6.403544 3.135901 7.179562 5.298811 2.602407 17 O 4.674782 3.618129 5.976869 4.862969 2.733747 18 H 4.762464 1.757398 5.145401 3.237403 1.112948 19 H 4.431416 4.138271 5.927498 5.048713 3.035361 11 12 13 14 15 11 C 0.000000 12 H 2.734199 0.000000 13 H 4.679409 2.483132 0.000000 14 H 1.108757 2.446321 4.752700 0.000000 15 S 2.689781 5.092473 6.374530 3.568096 0.000000 16 O 3.353066 6.000449 7.453981 4.207956 1.464982 17 O 1.432809 3.858836 5.605469 1.996900 1.679057 18 H 3.188555 5.041154 5.824829 4.294121 2.436336 19 H 1.107043 3.384711 5.302570 1.803812 2.939819 16 17 18 19 16 O 0.000000 17 O 2.571418 0.000000 18 H 2.578093 3.284712 0.000000 19 H 3.113418 2.085633 2.925938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998069 -0.931109 -0.162195 2 6 0 1.725025 -1.489791 -0.040875 3 6 0 0.605306 -0.665218 0.163368 4 6 0 0.779303 0.731202 0.223485 5 6 0 2.060195 1.284377 0.097909 6 6 0 3.168641 0.455949 -0.086529 7 1 0 -0.789529 -2.307315 -0.017865 8 1 0 3.861821 -1.576953 -0.314875 9 1 0 1.601716 -2.569703 -0.096832 10 6 0 -0.737591 -1.266708 0.352824 11 6 0 -0.426642 1.614596 0.372143 12 1 0 2.192515 2.364907 0.142155 13 1 0 4.163366 0.888452 -0.176862 14 1 0 -0.234158 2.670656 0.094601 15 16 0 -2.087594 -0.325015 -0.472882 16 8 0 -3.157316 -0.325034 0.528051 17 8 0 -1.418258 1.211122 -0.580142 18 1 0 -0.969754 -1.340777 1.438765 19 1 0 -0.853717 1.582501 1.392986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254837 0.6885793 0.5673226 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1021144685 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) = -0.789677933018E-01 A.U. after 22 cycles NFock= 21 Conv=0.35D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80694 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01080 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17637 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207557 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904282 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166734 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811373 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611917 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845414 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779674 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703629 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558764 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790839 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861581 Mulliken charges: 1 1 C -0.111166 2 C -0.207557 3 C 0.095718 4 C -0.100457 5 C -0.125090 6 C -0.166734 7 H 0.188627 8 H 0.145875 9 H 0.153587 10 C -0.611917 11 C -0.020747 12 H 0.148903 13 H 0.150859 14 H 0.154586 15 S 1.220326 16 O -0.703629 17 O -0.558764 18 H 0.209161 19 H 0.138419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034708 2 C -0.053970 3 C 0.095718 4 C -0.100457 5 C 0.023813 6 C -0.015875 10 C -0.214128 11 C 0.272257 15 S 1.220326 16 O -0.703629 17 O -0.558764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9700 Y= -0.9223 Z= -0.8340 Tot= 4.1601 N-N= 3.411021144685D+02 E-N=-6.104218275772D+02 KE=-3.436853235495D+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 0.000014886 0.000018352 -0.000001237 2 6 -0.000023240 0.000001259 0.000002193 3 6 0.000012341 -0.000031409 -0.000000828 4 6 0.000017426 0.000023098 0.000002393 5 6 -0.000022315 0.000005777 0.000002392 6 6 0.000012230 -0.000023151 -0.000000285 7 1 0.000003787 -0.000004601 -0.000004666 8 1 -0.000002814 -0.000002817 -0.000000064 9 1 0.000001715 -0.000000268 0.000000342 10 6 -0.000009353 0.000016882 0.000003737 11 6 -0.000012003 -0.000006080 -0.000009849 12 1 0.000002624 -0.000000594 -0.000001099 13 1 -0.000002197 0.000004027 -0.000000697 14 1 0.000002015 -0.000001154 0.000000599 15 16 -0.000010932 -0.000031807 0.000011453 16 8 0.000004873 0.000004045 -0.000008932 17 8 0.000008833 0.000025963 0.000010237 18 1 0.000001481 0.000002670 -0.000005337 19 1 0.000000644 -0.000000191 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031807 RMS 0.000011367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021422 RMS 0.000004740 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00759 0.01292 0.01451 0.01658 0.02070 Eigenvalues --- 0.02087 0.02104 0.02115 0.02117 0.02121 Eigenvalues --- 0.02130 0.04191 0.06391 0.06633 0.06838 Eigenvalues --- 0.07369 0.10185 0.11235 0.11494 0.11784 Eigenvalues --- 0.14900 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19200 0.21999 0.22229 0.22754 0.23275 Eigenvalues --- 0.23885 0.24635 0.31327 0.32290 0.32732 Eigenvalues --- 0.32915 0.32968 0.33040 0.34870 0.34898 Eigenvalues --- 0.34994 0.35002 0.36791 0.38965 0.40373 Eigenvalues --- 0.41499 0.44323 0.45282 0.45848 0.46191 Eigenvalues --- 0.89549 RFO step: Lambda= 0.00000000D+00 EMin= 7.59237367D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00001 0.00000 0.00003 0.00003 2.63718 R2 2.64477 -0.00001 0.00000 -0.00002 -0.00002 2.64475 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65599 -0.00001 0.00000 -0.00003 -0.00003 2.65597 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66168 0.00002 0.00000 0.00003 0.00003 2.66172 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64727 -0.00001 0.00000 -0.00002 -0.00002 2.64725 R9 2.83886 0.00000 0.00000 0.00001 0.00001 2.83888 R10 2.63816 0.00001 0.00000 0.00003 0.00003 2.63819 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08981 0.00001 0.00000 0.00002 0.00002 2.08983 R14 3.47991 -0.00001 0.00000 -0.00003 -0.00003 3.47988 R15 2.10317 -0.00001 0.00000 -0.00002 -0.00002 2.10315 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09524 R17 2.70762 -0.00001 0.00000 -0.00002 -0.00002 2.70760 R18 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R19 2.76841 -0.00001 0.00000 -0.00001 -0.00001 2.76840 R20 3.17296 0.00002 0.00000 0.00006 0.00006 3.17302 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09231 0.00000 0.00000 -0.00003 -0.00003 2.09228 A3 2.09273 0.00000 0.00000 0.00002 0.00002 2.09276 A4 2.09962 0.00000 0.00000 0.00000 0.00000 2.09961 A5 2.08991 0.00000 0.00000 -0.00001 -0.00001 2.08990 A6 2.09362 0.00000 0.00000 0.00001 0.00001 2.09364 A7 2.08224 0.00000 0.00000 0.00001 0.00001 2.08224 A8 2.09650 0.00000 0.00000 0.00002 0.00002 2.09652 A9 2.10403 0.00000 0.00000 -0.00002 -0.00002 2.10400 A10 2.09511 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08066 0.00000 0.00000 -0.00002 -0.00002 2.08064 A12 2.10675 0.00001 0.00000 0.00003 0.00003 2.10678 A13 2.09844 0.00000 0.00000 0.00000 0.00000 2.09844 A14 2.09328 0.00000 0.00000 0.00002 0.00002 2.09330 A15 2.09146 0.00000 0.00000 -0.00002 -0.00002 2.09145 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09521 0.00000 0.00000 0.00003 0.00003 2.09524 A18 2.09531 0.00000 0.00000 -0.00003 -0.00003 2.09528 A19 1.96189 -0.00001 0.00000 -0.00005 -0.00005 1.96184 A20 1.98122 0.00001 0.00000 0.00003 0.00003 1.98125 A21 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A22 1.87178 0.00000 0.00000 0.00000 0.00000 1.87178 A23 1.82828 0.00000 0.00000 0.00003 0.00003 1.82830 A24 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A25 1.97791 0.00000 0.00000 -0.00002 -0.00002 1.97789 A26 1.90097 0.00001 0.00000 0.00004 0.00004 1.90101 A27 1.96480 0.00000 0.00000 -0.00001 -0.00001 1.96479 A28 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A29 1.90225 0.00000 0.00000 0.00000 0.00000 1.90224 A30 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A31 1.80179 0.00001 0.00000 0.00004 0.00004 1.80182 A32 1.77649 0.00000 0.00000 -0.00002 -0.00002 1.77648 A33 1.91213 0.00000 0.00000 -0.00003 -0.00003 1.91210 A34 2.08410 0.00000 0.00000 0.00001 0.00001 2.08411 D1 -0.00436 0.00000 0.00000 0.00001 0.00001 -0.00436 D2 -3.13725 0.00000 0.00000 0.00000 0.00000 -3.13725 D3 3.13573 0.00000 0.00000 0.00002 0.00002 3.13575 D4 0.00285 0.00000 0.00000 0.00001 0.00001 0.00286 D5 -0.01088 0.00000 0.00000 -0.00001 -0.00001 -0.01089 D6 3.13661 0.00000 0.00000 0.00003 0.00003 3.13664 D7 3.13221 0.00000 0.00000 -0.00002 -0.00002 3.13219 D8 -0.00349 0.00000 0.00000 0.00002 0.00002 -0.00346 D9 0.01703 0.00000 0.00000 -0.00001 -0.00001 0.01702 D10 -3.09349 0.00000 0.00000 -0.00004 -0.00004 -3.09353 D11 -3.13329 0.00000 0.00000 0.00000 0.00000 -3.13330 D12 0.03938 0.00000 0.00000 -0.00004 -0.00004 0.03934 D13 -0.01460 0.00000 0.00000 0.00002 0.00002 -0.01459 D14 3.08800 0.00000 0.00000 0.00002 0.00002 3.08801 D15 3.09578 0.00000 0.00000 0.00005 0.00005 3.09583 D16 -0.08481 0.00000 0.00000 0.00005 0.00005 -0.08476 D17 -0.33714 0.00000 0.00000 0.00004 0.00004 -0.33709 D18 -2.46552 0.00000 0.00000 0.00006 0.00006 -2.46545 D19 1.69172 0.00000 0.00000 0.00004 0.00004 1.69177 D20 2.83593 0.00000 0.00000 0.00001 0.00001 2.83594 D21 0.70755 0.00000 0.00000 0.00003 0.00003 0.70758 D22 -1.41840 0.00000 0.00000 0.00001 0.00001 -1.41839 D23 -0.00048 0.00000 0.00000 -0.00002 -0.00002 -0.00049 D24 3.13891 0.00000 0.00000 -0.00003 -0.00003 3.13888 D25 -3.10248 0.00000 0.00000 -0.00002 -0.00002 -3.10250 D26 0.03690 0.00000 0.00000 -0.00003 -0.00003 0.03687 D27 -2.82568 0.00000 0.00000 -0.00006 -0.00006 -2.82574 D28 -0.83972 0.00000 0.00000 -0.00004 -0.00004 -0.83976 D29 1.28863 0.00000 0.00000 -0.00003 -0.00003 1.28861 D30 0.27665 0.00000 0.00000 -0.00006 -0.00006 0.27660 D31 2.26261 0.00000 0.00000 -0.00004 -0.00004 2.26257 D32 -1.89222 0.00000 0.00000 -0.00003 -0.00003 -1.89225 D33 0.01328 0.00000 0.00000 0.00001 0.00001 0.01329 D34 -3.13421 0.00000 0.00000 -0.00003 -0.00003 -3.13424 D35 -3.12611 0.00000 0.00000 0.00002 0.00002 -3.12609 D36 0.00959 0.00000 0.00000 -0.00002 -0.00002 0.00957 D37 -2.39778 0.00000 0.00000 -0.00009 -0.00009 -2.39787 D38 -0.41508 0.00000 0.00000 -0.00011 -0.00011 -0.41519 D39 1.70766 0.00000 0.00000 -0.00004 -0.00004 1.70762 D40 -2.59283 0.00000 0.00000 -0.00006 -0.00006 -2.59289 D41 -0.25903 0.00000 0.00000 -0.00007 -0.00007 -0.25910 D42 1.72367 0.00000 0.00000 -0.00009 -0.00009 1.72358 D43 1.10399 0.00000 0.00000 -0.00007 -0.00007 1.10392 D44 -3.07634 0.00000 0.00000 -0.00007 -0.00007 -3.07641 D45 -1.05410 0.00000 0.00000 -0.00007 -0.00007 -1.05417 D46 -0.46642 0.00000 0.00000 0.00013 0.00013 -0.46629 D47 1.43255 0.00001 0.00000 0.00015 0.00015 1.43270 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-4.220430D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3996 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,17) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.6791 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2148 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8804 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9047 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2992 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7431 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9558 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3034 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1206 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5518 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0408 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2129 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.708 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2319 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9361 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8319 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8998 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0469 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0524 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4083 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5153 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9014 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2452 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7524 -DE/DX = 0.0 ! ! A24 A(15,10,18) 108.5792 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3261 -DE/DX = 0.0 ! ! A26 A(4,11,17) 108.9176 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.5748 -DE/DX = 0.0 ! ! A28 A(14,11,17) 102.826 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9906 -DE/DX = 0.0 ! ! A30 A(17,11,19) 109.7382 -DE/DX = 0.0 ! ! A31 A(10,15,16) 103.2349 -DE/DX = 0.0 ! ! A32 A(10,15,17) 101.7855 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5568 -DE/DX = 0.0 ! ! A34 A(11,17,15) 119.4102 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.25 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7509 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6641 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1631 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6234 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7143 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4625 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1997 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9756 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2437 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5246 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2562 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8365 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9293 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3748 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8594 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -19.3164 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2638 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 96.9287 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 162.4868 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5395 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -81.2681 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0273 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8462 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7592 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1143 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.8994 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) -48.1124 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 73.8332 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8511 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) 129.6381 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -108.4163 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7607 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.577 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.113 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5493 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -137.3824 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -23.7822 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 97.8416 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -148.5582 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -14.8413 -DE/DX = 0.0 ! ! D42 D(18,10,15,17) 98.7589 -DE/DX = 0.0 ! ! D43 D(4,11,17,15) 63.2538 -DE/DX = 0.0 ! ! D44 D(14,11,17,15) -176.2613 -DE/DX = 0.0 ! ! D45 D(19,11,17,15) -60.3956 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) -26.7237 -DE/DX = 0.0 ! ! D47 D(16,15,17,11) 82.079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998069 -0.931109 -0.162195 2 6 0 1.725025 -1.489791 -0.040875 3 6 0 0.605306 -0.665218 0.163368 4 6 0 0.779303 0.731202 0.223485 5 6 0 2.060195 1.284377 0.097909 6 6 0 3.168641 0.455949 -0.086529 7 1 0 -0.789529 -2.307315 -0.017865 8 1 0 3.861821 -1.576953 -0.314875 9 1 0 1.601716 -2.569703 -0.096832 10 6 0 -0.737591 -1.266708 0.352824 11 6 0 -0.426642 1.614596 0.372143 12 1 0 2.192515 2.364907 0.142155 13 1 0 4.163366 0.888452 -0.176862 14 1 0 -0.234158 2.670656 0.094601 15 16 0 -2.087594 -0.325015 -0.472882 16 8 0 -3.157316 -0.325034 0.528051 17 8 0 -1.418258 1.211122 -0.580142 18 1 0 -0.969754 -1.340777 1.438765 19 1 0 -0.853717 1.582501 1.392986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395523 0.000000 3 C 2.429404 1.405492 0.000000 4 C 2.799098 2.428392 1.408502 0.000000 5 C 2.419843 2.797786 2.433497 1.400877 0.000000 6 C 1.399554 2.423224 2.808941 2.425038 1.396053 7 H 4.032452 2.644212 2.162150 3.428129 4.586347 8 H 1.089263 2.156054 3.415387 3.888358 3.406385 9 H 2.153849 1.088369 2.165087 3.416861 3.886137 10 C 3.785898 2.503846 1.483596 2.511840 3.794815 11 C 4.300555 3.799668 2.511186 1.502261 2.523610 12 H 3.406651 3.887254 3.420722 2.161660 1.089501 13 H 2.160772 3.408818 3.897363 3.411288 2.157680 14 H 4.846230 4.600660 3.440564 2.192076 2.680641 15 S 5.131067 4.009912 2.787878 3.133627 4.485543 16 O 6.223546 5.051494 3.795529 4.087220 5.477011 17 O 4.926234 4.179231 2.858019 2.388601 3.544680 18 H 4.298200 3.077885 2.136313 2.971397 4.227283 19 H 4.855211 4.259677 2.948381 2.181558 3.202653 6 7 8 9 10 6 C 0.000000 7 H 4.827779 0.000000 8 H 2.159938 4.717701 0.000000 9 H 3.407335 2.406893 2.478138 0.000000 10 C 4.291763 1.105880 4.657968 2.715206 0.000000 11 C 3.805115 3.957926 5.389703 4.673599 2.898099 12 H 2.156209 5.545075 4.305081 4.975594 4.671031 13 H 1.088438 5.896556 2.487609 4.304334 5.380024 14 H 4.064084 5.010118 5.914972 5.555938 3.977808 15 S 5.327962 2.412784 6.081764 4.334864 1.841490 16 O 6.403544 3.135901 7.179562 5.298811 2.602407 17 O 4.674782 3.618129 5.976869 4.862969 2.733747 18 H 4.762464 1.757398 5.145401 3.237403 1.112948 19 H 4.431416 4.138271 5.927498 5.048713 3.035361 11 12 13 14 15 11 C 0.000000 12 H 2.734199 0.000000 13 H 4.679409 2.483132 0.000000 14 H 1.108757 2.446321 4.752700 0.000000 15 S 2.689781 5.092473 6.374530 3.568096 0.000000 16 O 3.353066 6.000449 7.453981 4.207956 1.464982 17 O 1.432809 3.858836 5.605469 1.996900 1.679057 18 H 3.188555 5.041154 5.824829 4.294121 2.436336 19 H 1.107043 3.384711 5.302570 1.803812 2.939819 16 17 18 19 16 O 0.000000 17 O 2.571418 0.000000 18 H 2.578093 3.284712 0.000000 19 H 3.113418 2.085633 2.925938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998069 -0.931109 -0.162195 2 6 0 1.725025 -1.489791 -0.040875 3 6 0 0.605306 -0.665218 0.163368 4 6 0 0.779303 0.731202 0.223485 5 6 0 2.060195 1.284377 0.097909 6 6 0 3.168641 0.455949 -0.086529 7 1 0 -0.789529 -2.307315 -0.017865 8 1 0 3.861821 -1.576953 -0.314875 9 1 0 1.601716 -2.569703 -0.096832 10 6 0 -0.737591 -1.266708 0.352824 11 6 0 -0.426642 1.614596 0.372143 12 1 0 2.192515 2.364907 0.142155 13 1 0 4.163366 0.888452 -0.176862 14 1 0 -0.234158 2.670656 0.094601 15 16 0 -2.087594 -0.325015 -0.472882 16 8 0 -3.157316 -0.325034 0.528051 17 8 0 -1.418258 1.211122 -0.580142 18 1 0 -0.969754 -1.340777 1.438765 19 1 0 -0.853717 1.582501 1.392986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254837 0.6885793 0.5673226 1|1| IMPERIAL COLLEGE-CHWS-109|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|07-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.998069,-0.931109,-0.162195|C,1.725025,-1.489791 ,-0.040875|C,0.605306,-0.665218,0.163368|C,0.779303,0.731202,0.223485| C,2.060195,1.284377,0.097909|C,3.168641,0.455949,-0.086529|H,-0.789529 ,-2.307315,-0.017865|H,3.861821,-1.576953,-0.314875|H,1.601716,-2.5697 03,-0.096832|C,-0.737591,-1.266708,0.352824|C,-0.426642,1.614596,0.372 143|H,2.192515,2.364907,0.142155|H,4.163366,0.888452,-0.176862|H,-0.23 4158,2.670656,0.094601|S,-2.087594,-0.325015,-0.472882|O,-3.157316,-0. 325034,0.528051|O,-1.418258,1.211122,-0.580142|H,-0.969754,-1.340777,1 .438765|H,-0.853717,1.582501,1.392986||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.0789678|RMSD=3.522e-009|RMSF=1.137e-005|Dipole=1.5619021,-0. 3628557,-0.3281012|PG=C01 [X(C8H8O2S1)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 16:12:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\ex3exoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.998069,-0.931109,-0.162195 C,0,1.725025,-1.489791,-0.040875 C,0,0.605306,-0.665218,0.163368 C,0,0.779303,0.731202,0.223485 C,0,2.060195,1.284377,0.097909 C,0,3.168641,0.455949,-0.086529 H,0,-0.789529,-2.307315,-0.017865 H,0,3.861821,-1.576953,-0.314875 H,0,1.601716,-2.569703,-0.096832 C,0,-0.737591,-1.266708,0.352824 C,0,-0.426642,1.614596,0.372143 H,0,2.192515,2.364907,0.142155 H,0,4.163366,0.888452,-0.176862 H,0,-0.234158,2.670656,0.094601 S,0,-2.087594,-0.325015,-0.472882 O,0,-3.157316,-0.325034,0.528051 O,0,-1.418258,1.211122,-0.580142 H,0,-0.969754,-1.340777,1.438765 H,0,-0.853717,1.582501,1.392986 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3996 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.6791 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2148 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8804 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9047 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2992 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7431 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9558 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3034 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1206 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5518 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0408 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2129 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.708 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2319 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9361 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8319 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8998 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0469 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0524 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4083 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5153 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.9014 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.2452 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7524 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 108.5792 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3261 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 108.9176 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.5748 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 102.826 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9906 calculate D2E/DX2 analytically ! ! A30 A(17,11,19) 109.7382 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 103.2349 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 101.7855 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5568 calculate D2E/DX2 analytically ! ! A34 A(11,17,15) 119.4102 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.25 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7509 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6641 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1631 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6234 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7143 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4625 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1997 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9756 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2437 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5246 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2562 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8365 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9293 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3748 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8594 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -19.3164 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2638 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 96.9287 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 162.4868 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.5395 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -81.2681 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0273 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8462 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7592 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1143 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.8994 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) -48.1124 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 73.8332 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8511 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) 129.6381 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -108.4163 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7607 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.577 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.113 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5493 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -137.3824 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -23.7822 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 97.8416 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -148.5582 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -14.8413 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,17) 98.7589 calculate D2E/DX2 analytically ! ! D43 D(4,11,17,15) 63.2538 calculate D2E/DX2 analytically ! ! D44 D(14,11,17,15) -176.2613 calculate D2E/DX2 analytically ! ! D45 D(19,11,17,15) -60.3956 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) -26.7237 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,11) 82.079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998069 -0.931109 -0.162195 2 6 0 1.725025 -1.489791 -0.040875 3 6 0 0.605306 -0.665218 0.163368 4 6 0 0.779303 0.731202 0.223485 5 6 0 2.060195 1.284377 0.097909 6 6 0 3.168641 0.455949 -0.086529 7 1 0 -0.789529 -2.307315 -0.017865 8 1 0 3.861821 -1.576953 -0.314875 9 1 0 1.601716 -2.569703 -0.096832 10 6 0 -0.737591 -1.266708 0.352824 11 6 0 -0.426642 1.614596 0.372143 12 1 0 2.192515 2.364907 0.142155 13 1 0 4.163366 0.888452 -0.176862 14 1 0 -0.234158 2.670656 0.094601 15 16 0 -2.087594 -0.325015 -0.472882 16 8 0 -3.157316 -0.325034 0.528051 17 8 0 -1.418258 1.211122 -0.580142 18 1 0 -0.969754 -1.340777 1.438765 19 1 0 -0.853717 1.582501 1.392986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395523 0.000000 3 C 2.429404 1.405492 0.000000 4 C 2.799098 2.428392 1.408502 0.000000 5 C 2.419843 2.797786 2.433497 1.400877 0.000000 6 C 1.399554 2.423224 2.808941 2.425038 1.396053 7 H 4.032452 2.644212 2.162150 3.428129 4.586347 8 H 1.089263 2.156054 3.415387 3.888358 3.406385 9 H 2.153849 1.088369 2.165087 3.416861 3.886137 10 C 3.785898 2.503846 1.483596 2.511840 3.794815 11 C 4.300555 3.799668 2.511186 1.502261 2.523610 12 H 3.406651 3.887254 3.420722 2.161660 1.089501 13 H 2.160772 3.408818 3.897363 3.411288 2.157680 14 H 4.846230 4.600660 3.440564 2.192076 2.680641 15 S 5.131067 4.009912 2.787878 3.133627 4.485543 16 O 6.223546 5.051494 3.795529 4.087220 5.477011 17 O 4.926234 4.179231 2.858019 2.388601 3.544680 18 H 4.298200 3.077885 2.136313 2.971397 4.227283 19 H 4.855211 4.259677 2.948381 2.181558 3.202653 6 7 8 9 10 6 C 0.000000 7 H 4.827779 0.000000 8 H 2.159938 4.717701 0.000000 9 H 3.407335 2.406893 2.478138 0.000000 10 C 4.291763 1.105880 4.657968 2.715206 0.000000 11 C 3.805115 3.957926 5.389703 4.673599 2.898099 12 H 2.156209 5.545075 4.305081 4.975594 4.671031 13 H 1.088438 5.896556 2.487609 4.304334 5.380024 14 H 4.064084 5.010118 5.914972 5.555938 3.977808 15 S 5.327962 2.412784 6.081764 4.334864 1.841490 16 O 6.403544 3.135901 7.179562 5.298811 2.602407 17 O 4.674782 3.618129 5.976869 4.862969 2.733747 18 H 4.762464 1.757398 5.145401 3.237403 1.112948 19 H 4.431416 4.138271 5.927498 5.048713 3.035361 11 12 13 14 15 11 C 0.000000 12 H 2.734199 0.000000 13 H 4.679409 2.483132 0.000000 14 H 1.108757 2.446321 4.752700 0.000000 15 S 2.689781 5.092473 6.374530 3.568096 0.000000 16 O 3.353066 6.000449 7.453981 4.207956 1.464982 17 O 1.432809 3.858836 5.605469 1.996900 1.679057 18 H 3.188555 5.041154 5.824829 4.294121 2.436336 19 H 1.107043 3.384711 5.302570 1.803812 2.939819 16 17 18 19 16 O 0.000000 17 O 2.571418 0.000000 18 H 2.578093 3.284712 0.000000 19 H 3.113418 2.085633 2.925938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998069 -0.931109 -0.162195 2 6 0 1.725025 -1.489791 -0.040875 3 6 0 0.605306 -0.665218 0.163368 4 6 0 0.779303 0.731202 0.223485 5 6 0 2.060195 1.284377 0.097909 6 6 0 3.168641 0.455949 -0.086529 7 1 0 -0.789529 -2.307315 -0.017865 8 1 0 3.861821 -1.576953 -0.314875 9 1 0 1.601716 -2.569703 -0.096832 10 6 0 -0.737591 -1.266708 0.352824 11 6 0 -0.426642 1.614596 0.372143 12 1 0 2.192515 2.364907 0.142155 13 1 0 4.163366 0.888452 -0.176862 14 1 0 -0.234158 2.670656 0.094601 15 16 0 -2.087594 -0.325015 -0.472882 16 8 0 -3.157316 -0.325034 0.528051 17 8 0 -1.418258 1.211122 -0.580142 18 1 0 -0.969754 -1.340777 1.438765 19 1 0 -0.853717 1.582501 1.392986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254837 0.6885793 0.5673226 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1021144685 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\ex3exoproduct.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) = -0.789677932974E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11125 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80694 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01080 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17637 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111166 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207557 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904282 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166734 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811373 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611917 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845414 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779674 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703628 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558764 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790839 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861581 Mulliken charges: 1 1 C -0.111166 2 C -0.207557 3 C 0.095718 4 C -0.100457 5 C -0.125090 6 C -0.166734 7 H 0.188627 8 H 0.145875 9 H 0.153587 10 C -0.611917 11 C -0.020747 12 H 0.148903 13 H 0.150859 14 H 0.154586 15 S 1.220326 16 O -0.703628 17 O -0.558764 18 H 0.209161 19 H 0.138419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034708 2 C -0.053970 3 C 0.095718 4 C -0.100457 5 C 0.023813 6 C -0.015875 10 C -0.214128 11 C 0.272257 15 S 1.220326 16 O -0.703628 17 O -0.558764 APT charges: 1 1 C -0.104372 2 C -0.271599 3 C 0.210360 4 C -0.146043 5 C -0.105635 6 C -0.263762 7 H 0.214061 8 H 0.181975 9 H 0.180912 10 C -0.820971 11 C 0.101556 12 H 0.173430 13 H 0.194149 14 H 0.129604 15 S 1.587573 16 O -0.817140 17 O -0.760335 18 H 0.207806 19 H 0.108409 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077603 2 C -0.090687 3 C 0.210360 4 C -0.146043 5 C 0.067795 6 C -0.069613 10 C -0.399104 11 C 0.339569 15 S 1.587573 16 O -0.817140 17 O -0.760335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9700 Y= -0.9223 Z= -0.8340 Tot= 4.1601 N-N= 3.411021144685D+02 E-N=-6.104218275859D+02 KE=-3.436853235555D+01 Exact polarizability: 142.007 3.479 102.853 -8.202 -0.301 38.577 Approx polarizability: 106.378 5.821 95.492 -10.282 -0.277 30.858 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 --- -1.1983 -0.7319 -0.1139 0.4883 0.7701 1.1668 Low frequencies --- 46.0954 115.6947 147.1398 Diagonal vibrational polarizability: 36.8884181 35.4091065 54.2312535 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 -- 46.0953 115.6947 147.1398 Red. masses -- 5.4245 4.9235 3.6115 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5116 3.4740 5.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 16 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 17 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 18 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 19 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 4 5 6 A A A Frequencies -- 236.6859 270.8056 296.5713 Red. masses -- 3.8945 4.8909 5.1606 Frc consts -- 0.1285 0.2113 0.2674 IR Inten -- 13.4411 3.2016 19.9573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 7 1 0.05 0.04 -0.27 0.07 0.04 -0.42 -0.04 0.14 0.10 8 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 15 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 16 8 0.11 -0.21 0.07 -0.30 0.10 -0.12 -0.07 -0.19 0.08 17 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 18 1 -0.14 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 19 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 7 8 9 A A A Frequencies -- 341.1102 351.4141 431.1604 Red. masses -- 3.8797 4.5254 3.4640 Frc consts -- 0.2660 0.3293 0.3794 IR Inten -- 7.6115 13.0915 39.4115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 2 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 5 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 7 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 8 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 12 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 17 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.03 0.10 -0.15 18 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 19 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 10 11 12 A A A Frequencies -- 445.6529 468.6191 558.3279 Red. masses -- 3.0379 3.5953 4.0358 Frc consts -- 0.3555 0.4652 0.7412 IR Inten -- 9.9339 0.2474 5.8659 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.02 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 17 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 18 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4870 643.5309 692.1792 Red. masses -- 5.4960 7.7021 4.5224 Frc consts -- 1.0836 1.8793 1.2766 IR Inten -- 5.6417 72.1594 23.7081 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 8 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 15 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 17 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 18 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 19 1 -0.15 0.26 0.07 0.01 -0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8153 798.4059 831.0100 Red. masses -- 4.8013 1.2224 5.2355 Frc consts -- 1.5609 0.4591 2.1302 IR Inten -- 26.7497 49.9672 8.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 17 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 18 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 19 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 20 21 A A A Frequencies -- 862.7642 881.3016 902.3484 Red. masses -- 1.7938 2.9500 1.4701 Frc consts -- 0.7867 1.3500 0.7053 IR Inten -- 82.8333 5.0250 11.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 16 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 17 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 18 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 19 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 22 23 24 A A A Frequencies -- 949.1339 971.6094 984.8615 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7914 6.7464 0.6982 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 0.08 -0.05 0.08 0.00 -0.01 0.02 -0.04 0.01 -0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 17 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 18 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 19 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 25 26 27 A A A Frequencies -- 1048.1834 1067.9726 1084.6457 Red. masses -- 1.8470 6.4666 2.4162 Frc consts -- 1.1956 4.3456 1.6748 IR Inten -- 79.2504 150.9087 78.7059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 0.08 -0.04 0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 -0.05 0.08 -0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 -0.04 -0.06 0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 0.06 -0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 -0.02 0.07 0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.60 -0.03 0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 8 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 -0.09 -0.02 -0.08 0.21 0.00 -0.05 -0.11 0.05 0.07 10 6 -0.01 0.02 0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 0.06 0.04 0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 12 1 -0.15 0.01 -0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 0.03 -0.05 0.00 -0.11 0.20 0.03 0.03 -0.11 -0.02 14 1 0.10 0.04 0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 16 0.05 0.01 -0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 -0.09 0.00 0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 17 8 -0.04 -0.03 -0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 18 1 -0.65 -0.06 -0.12 0.10 -0.11 0.03 0.59 0.06 0.11 19 1 -0.09 -0.09 -0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 28 29 30 A A A Frequencies -- 1103.9685 1131.3781 1150.5120 Red. masses -- 2.5016 1.3009 1.4230 Frc consts -- 1.7963 0.9811 1.1098 IR Inten -- 7.0906 20.5818 8.4112 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 -0.08 0.03 0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 0.02 -0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 0.07 0.07 -0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 -0.08 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 -0.02 -0.12 -0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.34 0.01 -0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 8 1 -0.15 -0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 0.43 -0.02 -0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 0.12 0.04 0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 0.39 -0.06 -0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 -0.12 0.14 0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 0.21 -0.02 0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 16 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.05 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 17 8 -0.10 -0.04 -0.09 0.04 -0.01 0.09 0.01 0.01 0.00 18 1 -0.50 0.01 -0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 19 1 -0.09 0.10 0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8563 1199.9515 1236.7587 Red. masses -- 1.4209 1.1320 1.2288 Frc consts -- 1.1204 0.9603 1.1074 IR Inten -- 9.0793 54.8778 25.9540 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 -0.14 -0.06 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 8 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 19 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9265 1265.1723 1268.5995 Red. masses -- 1.2917 1.2155 1.1296 Frc consts -- 1.1814 1.1463 1.0710 IR Inten -- 29.7944 18.2108 26.2139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 0.02 0.00 0.02 0.01 0.00 2 6 0.08 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 3 6 0.06 0.05 -0.02 0.01 -0.02 0.00 0.01 0.01 0.00 4 6 -0.08 0.02 0.02 -0.03 0.02 0.02 -0.01 0.02 0.01 5 6 0.01 -0.01 0.00 -0.04 0.03 0.00 -0.03 0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.00 -0.01 0.02 0.00 0.00 7 1 -0.45 -0.04 0.21 0.28 0.01 -0.09 0.14 0.01 -0.10 8 1 -0.34 -0.42 0.01 0.05 0.03 0.00 0.02 0.01 0.00 9 1 0.07 -0.01 -0.01 -0.18 0.00 0.03 0.01 -0.02 0.00 10 6 0.02 0.00 0.00 -0.05 -0.01 0.01 -0.04 -0.02 0.01 11 6 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 -0.04 0.06 0.03 12 1 0.29 -0.04 -0.04 0.13 0.01 0.00 -0.04 0.02 0.00 13 1 0.00 0.00 0.00 0.12 -0.20 -0.02 0.07 -0.12 -0.02 14 1 0.27 -0.05 0.05 0.40 0.03 0.47 0.45 -0.17 -0.48 15 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 18 1 -0.31 -0.26 -0.09 0.18 0.11 0.06 0.10 0.13 0.04 19 1 0.27 -0.11 0.10 0.50 0.27 0.21 0.06 -0.67 0.03 37 38 39 A A A Frequencies -- 1272.8878 1294.1389 1354.1115 Red. masses -- 1.8487 1.5703 4.1441 Frc consts -- 1.7648 1.5495 4.4770 IR Inten -- 24.4312 39.5933 5.3389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 14 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 18 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 19 1 0.00 0.15 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.1752 1532.3143 1638.7950 Red. masses -- 4.9350 5.0438 10.4074 Frc consts -- 6.4567 6.9776 16.4680 IR Inten -- 14.7608 38.8685 4.0238 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.02 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 19 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 43 44 45 A A A Frequencies -- 1649.9166 2652.9512 2655.3224 Red. masses -- 10.9547 1.0842 1.0856 Frc consts -- 17.5701 4.4961 4.5099 IR Inten -- 16.7943 67.3298 88.1666 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 19 1 0.02 -0.07 0.02 0.13 -0.01 -0.31 0.28 -0.01 -0.68 46 47 48 A A A Frequencies -- 2719.9791 2734.2963 2747.4184 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.5176 89.7374 14.0084 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 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 19 1 -0.22 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.0893 2757.7784 2766.7481 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7528 213.2195 135.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.70 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 744.074772620.963413181.15512 X 0.99998 -0.00026 -0.00616 Y 0.00032 0.99996 0.00943 Z 0.00616 -0.00943 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68858 0.56732 Zero-point vibrational energy 356048.0 (Joules/Mol) 85.09751 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.32 166.46 211.70 340.54 389.63 (Kelvin) 426.70 490.78 505.61 620.34 641.19 674.24 803.31 832.31 925.90 995.89 1068.74 1148.73 1195.64 1241.32 1267.99 1298.28 1365.59 1397.93 1416.99 1508.10 1536.57 1560.56 1588.36 1627.80 1655.33 1664.46 1726.46 1779.42 1792.61 1820.30 1825.23 1831.40 1861.97 1948.26 2144.03 2204.66 2357.86 2373.86 3817.00 3820.41 3913.44 3934.04 3952.92 3959.64 3967.82 3980.73 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644513D-46 -46.190768 -106.358174 Total V=0 0.153484D+17 16.186063 37.269787 Vib (Bot) 0.844384D-60 -60.073460 -138.324253 Vib (Bot) 1 0.448632D+01 0.651890 1.501032 Vib (Bot) 2 0.176808D+01 0.247503 0.569896 Vib (Bot) 3 0.137920D+01 0.139626 0.321502 Vib (Bot) 4 0.829687D+00 -0.081086 -0.186707 Vib (Bot) 5 0.713361D+00 -0.146691 -0.337768 Vib (Bot) 6 0.642483D+00 -0.192138 -0.442414 Vib (Bot) 7 0.543973D+00 -0.264423 -0.608856 Vib (Bot) 8 0.524538D+00 -0.280223 -0.645237 Vib (Bot) 9 0.403750D+00 -0.393888 -0.906960 Vib (Bot) 10 0.386154D+00 -0.413239 -0.951518 Vib (Bot) 11 0.360357D+00 -0.443267 -1.020659 Vib (Bot) 12 0.278824D+00 -0.554669 -1.277173 Vib (Bot) 13 0.263814D+00 -0.578702 -1.332511 Vib (V=0) 0.201081D+03 2.303371 5.303708 Vib (V=0) 1 0.501409D+01 0.700192 1.612253 Vib (V=0) 2 0.233742D+01 0.368737 0.849048 Vib (V=0) 3 0.196703D+01 0.293812 0.676526 Vib (V=0) 4 0.146870D+01 0.166933 0.384378 Vib (V=0) 5 0.137114D+01 0.137082 0.315642 Vib (V=0) 6 0.131412D+01 0.118634 0.273164 Vib (V=0) 7 0.123885D+01 0.093020 0.214187 Vib (V=0) 8 0.122467D+01 0.088017 0.202668 Vib (V=0) 9 0.114266D+01 0.057918 0.133360 Vib (V=0) 10 0.113176D+01 0.053753 0.123770 Vib (V=0) 11 0.111633D+01 0.047791 0.110043 Vib (V=0) 12 0.107249D+01 0.030393 0.069982 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891615D+06 5.950178 13.700790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014885 0.000018349 -0.000001237 2 6 -0.000023239 0.000001260 0.000002193 3 6 0.000012340 -0.000031409 -0.000000827 4 6 0.000017425 0.000023098 0.000002392 5 6 -0.000022314 0.000005776 0.000002392 6 6 0.000012230 -0.000023148 -0.000000285 7 1 0.000003787 -0.000004601 -0.000004666 8 1 -0.000002814 -0.000002817 -0.000000064 9 1 0.000001715 -0.000000268 0.000000342 10 6 -0.000009353 0.000016881 0.000003736 11 6 -0.000012003 -0.000006081 -0.000009849 12 1 0.000002624 -0.000000594 -0.000001099 13 1 -0.000002198 0.000004027 -0.000000697 14 1 0.000002015 -0.000001154 0.000000600 15 16 -0.000010932 -0.000031804 0.000011454 16 8 0.000004872 0.000004043 -0.000008932 17 8 0.000008833 0.000025962 0.000010236 18 1 0.000001481 0.000002670 -0.000005337 19 1 0.000000645 -0.000000191 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031804 RMS 0.000011367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021422 RMS 0.000004740 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08310 0.08370 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11841 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19371 0.21236 0.24581 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38440 0.40296 Eigenvalues --- 0.48159 0.49203 0.52693 0.53108 0.53614 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 77.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034177 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00001 0.00000 0.00009 0.00009 2.63724 R2 2.64477 -0.00001 0.00000 -0.00008 -0.00008 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65599 -0.00001 0.00000 -0.00010 -0.00010 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66168 0.00002 0.00000 0.00009 0.00009 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64727 -0.00001 0.00000 -0.00009 -0.00009 2.64719 R9 2.83886 0.00000 0.00000 0.00002 0.00002 2.83888 R10 2.63816 0.00001 0.00000 0.00009 0.00009 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08981 0.00001 0.00000 0.00003 0.00003 2.08984 R14 3.47991 -0.00001 0.00000 -0.00006 -0.00006 3.47985 R15 2.10317 -0.00001 0.00000 -0.00003 -0.00003 2.10314 R16 2.09525 0.00000 0.00000 0.00001 0.00001 2.09525 R17 2.70762 -0.00001 0.00000 -0.00006 -0.00006 2.70755 R18 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R19 2.76841 -0.00001 0.00000 -0.00004 -0.00004 2.76838 R20 3.17296 0.00002 0.00000 0.00018 0.00018 3.17314 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09231 0.00000 0.00000 -0.00007 -0.00007 2.09224 A3 2.09273 0.00000 0.00000 0.00007 0.00007 2.09280 A4 2.09962 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08991 0.00000 0.00000 -0.00004 -0.00004 2.08987 A6 2.09362 0.00000 0.00000 0.00006 0.00006 2.09368 A7 2.08224 0.00000 0.00000 0.00002 0.00002 2.08226 A8 2.09650 0.00000 0.00000 0.00010 0.00010 2.09660 A9 2.10403 0.00000 0.00000 -0.00012 -0.00012 2.10391 A10 2.09511 0.00000 0.00000 -0.00001 -0.00001 2.09510 A11 2.08066 0.00000 0.00000 -0.00008 -0.00008 2.08057 A12 2.10675 0.00001 0.00000 0.00009 0.00009 2.10684 A13 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A14 2.09328 0.00000 0.00000 0.00006 0.00006 2.09334 A15 2.09146 0.00000 0.00000 -0.00005 -0.00005 2.09141 A16 2.09265 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09521 0.00000 0.00000 0.00007 0.00007 2.09528 A18 2.09531 0.00000 0.00000 -0.00008 -0.00008 2.09523 A19 1.96189 -0.00001 0.00000 -0.00005 -0.00005 1.96184 A20 1.98122 0.00001 0.00000 -0.00004 -0.00004 1.98117 A21 1.91814 0.00000 0.00000 0.00002 0.00002 1.91816 A22 1.87178 0.00000 0.00000 0.00002 0.00002 1.87180 A23 1.82828 0.00000 0.00000 0.00002 0.00002 1.82830 A24 1.89507 0.00000 0.00000 0.00005 0.00005 1.89511 A25 1.97791 0.00000 0.00000 -0.00004 -0.00004 1.97787 A26 1.90097 0.00001 0.00000 0.00008 0.00008 1.90105 A27 1.96480 0.00000 0.00000 -0.00004 -0.00004 1.96476 A28 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A29 1.90225 0.00000 0.00000 -0.00001 -0.00001 1.90223 A30 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A31 1.80179 0.00001 0.00000 0.00009 0.00009 1.80188 A32 1.77649 0.00000 0.00000 -0.00003 -0.00003 1.77646 A33 1.91213 0.00000 0.00000 -0.00008 -0.00008 1.91205 A34 2.08410 0.00000 0.00000 0.00003 0.00003 2.08414 D1 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D2 -3.13725 0.00000 0.00000 0.00001 0.00001 -3.13724 D3 3.13573 0.00000 0.00000 0.00001 0.00001 3.13574 D4 0.00285 0.00000 0.00000 0.00001 0.00001 0.00286 D5 -0.01088 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13661 0.00000 0.00000 0.00004 0.00004 3.13665 D7 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D8 -0.00349 0.00000 0.00000 0.00004 0.00004 -0.00345 D9 0.01703 0.00000 0.00000 -0.00003 -0.00003 0.01700 D10 -3.09349 0.00000 0.00000 -0.00008 -0.00008 -3.09356 D11 -3.13329 0.00000 0.00000 -0.00003 -0.00003 -3.13333 D12 0.03938 0.00000 0.00000 -0.00008 -0.00008 0.03930 D13 -0.01460 0.00000 0.00000 0.00004 0.00004 -0.01456 D14 3.08800 0.00000 0.00000 0.00005 0.00005 3.08805 D15 3.09578 0.00000 0.00000 0.00010 0.00010 3.09587 D16 -0.08481 0.00000 0.00000 0.00011 0.00011 -0.08471 D17 -0.33714 0.00000 0.00000 0.00045 0.00045 -0.33669 D18 -2.46552 0.00000 0.00000 0.00049 0.00049 -2.46502 D19 1.69172 0.00000 0.00000 0.00045 0.00045 1.69218 D20 2.83593 0.00000 0.00000 0.00039 0.00039 2.83632 D21 0.70755 0.00000 0.00000 0.00044 0.00044 0.70799 D22 -1.41840 0.00000 0.00000 0.00040 0.00040 -1.41800 D23 -0.00048 0.00000 0.00000 -0.00003 -0.00003 -0.00051 D24 3.13891 0.00000 0.00000 -0.00005 -0.00005 3.13886 D25 -3.10248 0.00000 0.00000 -0.00004 -0.00004 -3.10252 D26 0.03690 0.00000 0.00000 -0.00005 -0.00005 0.03685 D27 -2.82568 0.00000 0.00000 -0.00029 -0.00029 -2.82597 D28 -0.83972 0.00000 0.00000 -0.00025 -0.00025 -0.83997 D29 1.28863 0.00000 0.00000 -0.00021 -0.00021 1.28842 D30 0.27665 0.00000 0.00000 -0.00028 -0.00028 0.27637 D31 2.26261 0.00000 0.00000 -0.00024 -0.00024 2.26237 D32 -1.89222 0.00000 0.00000 -0.00020 -0.00020 -1.89243 D33 0.01328 0.00000 0.00000 0.00001 0.00001 0.01328 D34 -3.13421 0.00000 0.00000 -0.00003 -0.00003 -3.13424 D35 -3.12611 0.00000 0.00000 0.00002 0.00002 -3.12609 D36 0.00959 0.00000 0.00000 -0.00001 -0.00001 0.00957 D37 -2.39778 0.00000 0.00000 -0.00073 -0.00073 -2.39850 D38 -0.41508 0.00000 0.00000 -0.00080 -0.00080 -0.41587 D39 1.70766 0.00000 0.00000 -0.00065 -0.00065 1.70701 D40 -2.59283 0.00000 0.00000 -0.00072 -0.00072 -2.59354 D41 -0.25903 0.00000 0.00000 -0.00070 -0.00070 -0.25973 D42 1.72367 0.00000 0.00000 -0.00077 -0.00077 1.72290 D43 1.10399 0.00000 0.00000 -0.00029 -0.00029 1.10369 D44 -3.07634 0.00000 0.00000 -0.00030 -0.00030 -3.07664 D45 -1.05410 0.00000 0.00000 -0.00030 -0.00030 -1.05440 D46 -0.46642 0.00000 0.00000 0.00075 0.00075 -0.46567 D47 1.43255 0.00001 0.00000 0.00081 0.00081 1.43336 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 16:12:22 2017.