Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6560. 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 22-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\TS comp EX3extension\xxx\exoproductmin4 44.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35028 -0.98587 1.70441 C 0.45819 0.40163 1.16421 C -0.45841 -1.40486 -0.52805 C -0.13818 -1.91109 0.86287 H 0.6583 -1.17128 2.72606 H -0.2908 -2.95574 1.0881 H -0.8179 -2.1814 -1.23252 H 0.84709 1.13718 1.89061 O 0.79029 -0.97672 -1.11373 O 1.55744 1.5177 -1.02687 S 1.62946 0.25923 -0.29827 C -1.3754 -0.19006 -0.40929 C -0.85267 0.82116 0.54333 C -1.44459 1.98357 0.82872 H -1.03881 2.7071 1.5201 H -2.37249 2.3055 0.3779 C -2.50822 -0.08786 -1.105 H -3.1713 0.76484 -1.04127 H -2.85332 -0.84138 -1.79911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 estimate D2E/DX2 ! ! R2 R(1,4) 1.3427 estimate D2E/DX2 ! ! R3 R(1,5) 1.0831 estimate D2E/DX2 ! ! R4 R(2,8) 1.1045 estimate D2E/DX2 ! ! R5 R(2,11) 1.8791 estimate D2E/DX2 ! ! R6 R(2,13) 1.5099 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,7) 1.1084 estimate D2E/DX2 ! ! R9 R(3,9) 1.4442 estimate D2E/DX2 ! ! R10 R(3,12) 1.5267 estimate D2E/DX2 ! ! R11 R(4,6) 1.0795 estimate D2E/DX2 ! ! R12 R(9,11) 1.702 estimate D2E/DX2 ! ! R13 R(10,11) 1.4559 estimate D2E/DX2 ! ! R14 R(12,13) 1.4844 estimate D2E/DX2 ! ! R15 R(12,17) 1.3333 estimate D2E/DX2 ! ! R16 R(13,14) 1.3353 estimate D2E/DX2 ! ! R17 R(14,15) 1.0799 estimate D2E/DX2 ! ! R18 R(14,16) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.082 estimate D2E/DX2 ! ! R20 R(17,19) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1009 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.6779 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2201 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.9808 estimate D2E/DX2 ! ! A5 A(1,2,11) 104.8481 estimate D2E/DX2 ! ! A6 A(1,2,13) 110.1379 estimate D2E/DX2 ! ! A7 A(8,2,11) 110.0506 estimate D2E/DX2 ! ! A8 A(8,2,13) 113.0215 estimate D2E/DX2 ! ! A9 A(11,2,13) 104.0143 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.7173 estimate D2E/DX2 ! ! A11 A(4,3,9) 106.783 estimate D2E/DX2 ! ! A12 A(4,3,12) 108.757 estimate D2E/DX2 ! ! A13 A(7,3,9) 103.3191 estimate D2E/DX2 ! ! A14 A(7,3,12) 114.3374 estimate D2E/DX2 ! ! A15 A(9,3,12) 108.3609 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.9752 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.9801 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0264 estimate D2E/DX2 ! ! A19 A(3,9,11) 116.5703 estimate D2E/DX2 ! ! A20 A(2,11,9) 96.9267 estimate D2E/DX2 ! ! A21 A(2,11,10) 107.0463 estimate D2E/DX2 ! ! A22 A(9,11,10) 111.317 estimate D2E/DX2 ! ! A23 A(3,12,13) 112.3638 estimate D2E/DX2 ! ! A24 A(3,12,17) 122.0551 estimate D2E/DX2 ! ! A25 A(13,12,17) 125.5808 estimate D2E/DX2 ! ! A26 A(2,13,12) 112.3548 estimate D2E/DX2 ! ! A27 A(2,13,14) 122.6046 estimate D2E/DX2 ! ! A28 A(12,13,14) 125.0374 estimate D2E/DX2 ! ! A29 A(13,14,15) 123.6093 estimate D2E/DX2 ! ! A30 A(13,14,16) 123.421 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.9618 estimate D2E/DX2 ! ! A32 A(12,17,18) 123.3891 estimate D2E/DX2 ! ! A33 A(12,17,19) 123.5601 estimate D2E/DX2 ! ! A34 A(18,17,19) 113.0469 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 178.9842 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -60.6094 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 50.7402 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -0.646 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 119.7604 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -128.89 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 2.094 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.4858 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -178.3032 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.1171 estimate D2E/DX2 ! ! D11 D(1,2,11,9) 53.6973 estimate D2E/DX2 ! ! D12 D(1,2,11,10) 168.5494 estimate D2E/DX2 ! ! D13 D(8,2,11,9) 176.678 estimate D2E/DX2 ! ! D14 D(8,2,11,10) -68.4699 estimate D2E/DX2 ! ! D15 D(13,2,11,9) -61.978 estimate D2E/DX2 ! ! D16 D(13,2,11,10) 52.8741 estimate D2E/DX2 ! ! D17 D(1,2,13,12) -50.0678 estimate D2E/DX2 ! ! D18 D(1,2,13,14) 130.5516 estimate D2E/DX2 ! ! D19 D(8,2,13,12) -178.8361 estimate D2E/DX2 ! ! D20 D(8,2,13,14) 1.7834 estimate D2E/DX2 ! ! D21 D(11,2,13,12) 61.8231 estimate D2E/DX2 ! ! D22 D(11,2,13,14) -117.5574 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 177.3604 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -1.1776 estimate D2E/DX2 ! ! D25 D(9,3,4,1) 63.5494 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -114.9886 estimate D2E/DX2 ! ! D27 D(12,3,4,1) -53.1872 estimate D2E/DX2 ! ! D28 D(12,3,4,6) 128.2748 estimate D2E/DX2 ! ! D29 D(4,3,9,11) -59.8009 estimate D2E/DX2 ! ! D30 D(7,3,9,11) 178.8523 estimate D2E/DX2 ! ! D31 D(12,3,9,11) 57.1982 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 50.3705 estimate D2E/DX2 ! ! D33 D(4,3,12,17) -129.8139 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -179.9672 estimate D2E/DX2 ! ! D35 D(7,3,12,17) -0.1516 estimate D2E/DX2 ! ! D36 D(9,3,12,13) -65.3519 estimate D2E/DX2 ! ! D37 D(9,3,12,17) 114.4638 estimate D2E/DX2 ! ! D38 D(3,9,11,2) 3.6336 estimate D2E/DX2 ! ! D39 D(3,9,11,10) -107.7367 estimate D2E/DX2 ! ! D40 D(3,12,13,2) -0.0579 estimate D2E/DX2 ! ! D41 D(3,12,13,14) 179.3048 estimate D2E/DX2 ! ! D42 D(17,12,13,2) -179.8658 estimate D2E/DX2 ! ! D43 D(17,12,13,14) -0.5031 estimate D2E/DX2 ! ! D44 D(3,12,17,18) -179.6866 estimate D2E/DX2 ! ! D45 D(3,12,17,19) -0.4505 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 0.1038 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 179.3399 estimate D2E/DX2 ! ! D48 D(2,13,14,15) -0.142 estimate D2E/DX2 ! ! D49 D(2,13,14,16) 178.7672 estimate D2E/DX2 ! ! D50 D(12,13,14,15) -179.4423 estimate D2E/DX2 ! ! D51 D(12,13,14,16) -0.533 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492857 0.000000 3 C 2.411096 2.639562 0.000000 4 C 1.342687 2.407311 1.514422 0.000000 5 H 1.083059 2.225633 3.448302 2.157119 0.000000 6 H 2.161292 3.440738 2.246158 1.079489 2.601537 7 H 3.379269 3.747630 1.108387 2.219403 4.343942 8 H 2.188349 1.104510 3.743824 3.364373 2.462238 9 O 2.852301 2.683124 1.444158 2.375308 3.846981 10 O 3.896792 2.693469 3.585224 4.266482 4.703561 11 S 2.682782 1.879092 2.679778 3.030368 3.483685 12 C 2.842362 2.487585 1.526665 2.472057 3.863825 13 C 2.461826 1.509925 2.501694 2.842154 3.319212 14 C 3.578539 2.497128 3.780843 4.108068 4.239700 15 H 3.949883 2.771799 4.630331 4.750871 4.401853 16 H 4.472835 3.500827 4.272146 4.796563 5.175668 17 C 4.107339 3.766765 2.503816 3.579637 5.087008 18 H 4.796378 4.262540 3.511516 4.470589 5.710263 19 H 4.749585 4.614372 2.769241 3.949989 5.737372 6 7 8 9 10 6 H 0.000000 7 H 2.502538 0.000000 8 H 4.323289 4.851711 0.000000 9 O 3.151714 2.012866 3.673947 0.000000 10 O 5.282109 4.400890 3.026722 2.611168 0.000000 11 S 3.993172 3.580372 2.484770 1.701990 1.455947 12 C 3.326785 2.225739 3.462746 2.409418 3.449553 13 C 3.857132 3.488583 2.191856 2.945773 2.959615 14 C 5.078900 4.689171 2.663787 4.187014 3.559828 15 H 5.728339 5.614542 2.481639 4.883974 3.826514 16 H 5.702498 5.014225 3.744191 4.795951 4.247157 17 C 4.236907 2.693761 4.661816 3.416188 4.371901 18 H 5.164706 3.775627 4.988185 4.328102 4.788313 19 H 4.401477 2.501919 5.587644 3.709979 5.061262 11 12 13 14 15 11 S 0.000000 12 C 3.040295 0.000000 13 C 2.680493 1.484357 0.000000 14 C 3.700429 2.502422 1.335284 0.000000 15 H 4.051934 3.497055 2.132012 1.079890 0.000000 16 H 4.545330 2.800304 2.130838 1.080689 1.801278 17 C 4.229858 1.333317 2.506820 3.026777 4.106348 18 H 4.884153 2.129899 2.808938 2.821997 3.857521 19 H 4.853778 2.130737 3.500521 4.107348 5.186644 16 17 18 19 16 H 0.000000 17 C 2.818792 0.000000 18 H 2.241823 1.082046 0.000000 19 H 3.856608 1.081052 1.804266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569237 1.1202931 0.9694647 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 352.8324836152 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=1902581. 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) = -0.323588164516E-01 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11263 -1.03893 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79889 -0.78177 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61305 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52783 -0.51911 -0.50480 -0.49430 Alpha occ. eigenvalues -- -0.47265 -0.46705 -0.45290 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39725 -0.38787 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00884 -0.00171 0.01790 0.03447 0.04165 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11653 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20157 Alpha virt. eigenvalues -- 0.20267 0.20386 0.20429 0.20697 0.20983 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22385 0.22821 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414666 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250161 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835807 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821079 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572380 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652818 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822543 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047227 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912208 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360152 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839184 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837231 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839294 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843087 Mulliken charges: 1 1 C -0.095630 2 C -0.414666 3 C 0.156557 4 C -0.250161 5 H 0.149665 6 H 0.164193 7 H 0.148919 8 H 0.178921 9 O -0.572380 10 O -0.652818 11 S 1.177457 12 C -0.047227 13 C 0.087792 14 C -0.360152 15 H 0.160816 16 H 0.162769 17 C -0.311675 18 H 0.160706 19 H 0.156913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054035 2 C -0.235745 3 C 0.305476 4 C -0.085968 9 O -0.572380 10 O -0.652818 11 S 1.177457 12 C -0.047227 13 C 0.087792 14 C -0.036567 17 C 0.005944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7544 Y= -1.5148 Z= 3.5004 Tot= 3.8880 N-N= 3.528324836152D+02 E-N=-6.337371291355D+02 KE=-3.453678460669D+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 -0.000003313 -0.000031241 -0.000025895 2 6 -0.000016391 0.000004612 0.000040157 3 6 0.000033301 0.000000961 0.000002950 4 6 0.000015291 0.000004758 0.000032841 5 1 -0.000000426 0.000005116 -0.000008600 6 1 0.000004314 0.000015189 -0.000004945 7 1 -0.000011552 -0.000000973 -0.000000879 8 1 -0.000017900 -0.000000599 0.000002195 9 8 -0.000022465 -0.000000392 -0.000022498 10 8 0.000004633 -0.000035327 0.000000206 11 16 0.000028135 0.000023148 -0.000007777 12 6 -0.000009401 0.000007723 -0.000000612 13 6 0.000014071 -0.000005105 0.000000260 14 6 -0.000007959 0.000020509 -0.000003983 15 1 0.000001285 -0.000000769 0.000001396 16 1 0.000001978 -0.000003771 0.000002398 17 6 -0.000015680 -0.000001750 -0.000006926 18 1 0.000001233 -0.000002658 0.000000932 19 1 0.000000845 0.000000570 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040157 RMS 0.000014343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031568 RMS 0.000008390 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01287 0.01764 Eigenvalues --- 0.01904 0.02064 0.02945 0.02946 0.02971 Eigenvalues --- 0.02971 0.04925 0.05188 0.05382 0.06930 Eigenvalues --- 0.08035 0.08296 0.10580 0.11368 0.12551 Eigenvalues --- 0.14149 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18154 0.20708 0.21668 Eigenvalues --- 0.24998 0.25000 0.28275 0.28580 0.29755 Eigenvalues --- 0.30984 0.31958 0.32771 0.33188 0.33855 Eigenvalues --- 0.35627 0.35748 0.35867 0.35911 0.36008 Eigenvalues --- 0.36056 0.37389 0.51677 0.58275 0.58729 Eigenvalues --- 0.93332 RFO step: Lambda=-5.96151842D-08 EMin= 8.58861845D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025194 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00000 0.00000 -0.00001 -0.00001 2.82108 R2 2.53731 -0.00003 0.00000 -0.00006 -0.00006 2.53725 R3 2.04668 -0.00001 0.00000 -0.00003 -0.00003 2.04666 R4 2.08722 -0.00001 0.00000 -0.00002 -0.00002 2.08721 R5 3.55097 0.00003 0.00000 0.00017 0.00017 3.55114 R6 2.85335 0.00000 0.00000 0.00001 0.00001 2.85336 R7 2.86184 0.00001 0.00000 0.00002 0.00002 2.86187 R8 2.09455 0.00000 0.00000 0.00002 0.00002 2.09456 R9 2.72906 -0.00001 0.00000 -0.00002 -0.00002 2.72904 R10 2.88498 0.00001 0.00000 0.00003 0.00003 2.88501 R11 2.03994 -0.00002 0.00000 -0.00005 -0.00005 2.03989 R12 3.21629 0.00001 0.00000 0.00005 0.00005 3.21634 R13 2.75134 -0.00003 0.00000 -0.00003 -0.00003 2.75131 R14 2.80503 0.00001 0.00000 0.00001 0.00001 2.80504 R15 2.51960 0.00002 0.00000 0.00003 0.00003 2.51963 R16 2.52332 0.00002 0.00000 0.00003 0.00003 2.52335 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04476 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02634 0.00001 0.00000 0.00002 0.00002 2.02636 A2 2.07132 -0.00001 0.00000 -0.00003 -0.00003 2.07129 A3 2.18550 0.00000 0.00000 0.00002 0.00002 2.18552 A4 1.98934 0.00000 0.00000 0.00001 0.00001 1.98935 A5 1.82994 -0.00002 0.00000 -0.00017 -0.00017 1.82977 A6 1.92227 0.00001 0.00000 0.00009 0.00009 1.92236 A7 1.92075 0.00001 0.00000 0.00013 0.00013 1.92088 A8 1.97260 -0.00001 0.00000 -0.00010 -0.00010 1.97250 A9 1.81539 0.00001 0.00000 0.00004 0.00004 1.81543 A10 2.00219 0.00000 0.00000 -0.00001 -0.00001 2.00218 A11 1.86372 -0.00001 0.00000 0.00002 0.00002 1.86374 A12 1.89817 0.00000 0.00000 0.00003 0.00003 1.89820 A13 1.80326 0.00000 0.00000 0.00005 0.00005 1.80331 A14 1.99556 -0.00001 0.00000 -0.00010 -0.00010 1.99546 A15 1.89126 0.00001 0.00000 0.00002 0.00002 1.89128 A16 2.00670 0.00000 0.00000 0.00001 0.00001 2.00670 A17 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 A18 2.07740 0.00000 0.00000 -0.00001 -0.00001 2.07740 A19 2.03454 0.00000 0.00000 -0.00003 -0.00003 2.03451 A20 1.69169 0.00000 0.00000 0.00001 0.00001 1.69170 A21 1.86831 0.00002 0.00000 0.00011 0.00011 1.86842 A22 1.94285 -0.00001 0.00000 -0.00012 -0.00012 1.94273 A23 1.96112 -0.00001 0.00000 -0.00003 -0.00003 1.96109 A24 2.13026 0.00000 0.00000 0.00000 0.00000 2.13026 A25 2.19180 0.00001 0.00000 0.00003 0.00003 2.19183 A26 1.96096 0.00000 0.00000 0.00002 0.00002 1.96098 A27 2.13985 0.00000 0.00000 -0.00001 -0.00001 2.13985 A28 2.18231 0.00000 0.00000 -0.00001 -0.00001 2.18230 A29 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A30 2.15410 0.00000 0.00000 -0.00001 -0.00001 2.15410 A31 1.97156 0.00000 0.00000 0.00002 0.00002 1.97157 A32 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97304 0.00000 0.00000 0.00000 0.00000 1.97304 D1 3.12386 -0.00001 0.00000 -0.00003 -0.00003 3.12384 D2 -1.05783 -0.00001 0.00000 0.00002 0.00002 -1.05781 D3 0.88558 0.00000 0.00000 0.00002 0.00002 0.88561 D4 -0.01128 0.00000 0.00000 -0.00016 -0.00016 -0.01143 D5 2.09021 0.00000 0.00000 -0.00011 -0.00011 2.09011 D6 -2.24955 0.00000 0.00000 -0.00011 -0.00011 -2.24966 D7 0.03655 0.00000 0.00000 -0.00020 -0.00020 0.03635 D8 -3.13262 0.00001 0.00000 -0.00011 -0.00011 -3.13273 D9 -3.11198 0.00000 0.00000 -0.00006 -0.00006 -3.11203 D10 0.00204 0.00000 0.00000 0.00003 0.00003 0.00207 D11 0.93720 0.00001 0.00000 0.00033 0.00033 0.93752 D12 2.94174 0.00000 0.00000 0.00023 0.00023 2.94197 D13 3.08361 0.00001 0.00000 0.00031 0.00031 3.08392 D14 -1.19502 0.00000 0.00000 0.00021 0.00021 -1.19482 D15 -1.08172 0.00000 0.00000 0.00028 0.00028 -1.08144 D16 0.92283 -0.00001 0.00000 0.00018 0.00018 0.92301 D17 -0.87385 0.00001 0.00000 0.00029 0.00029 -0.87356 D18 2.27856 0.00001 0.00000 0.00024 0.00024 2.27879 D19 -3.12128 0.00001 0.00000 0.00029 0.00029 -3.12099 D20 0.03113 0.00000 0.00000 0.00023 0.00023 0.03136 D21 1.07902 0.00000 0.00000 0.00015 0.00015 1.07917 D22 -2.05176 -0.00001 0.00000 0.00009 0.00009 -2.05167 D23 3.09552 0.00001 0.00000 0.00025 0.00025 3.09578 D24 -0.02055 0.00000 0.00000 0.00017 0.00017 -0.02038 D25 1.10915 0.00001 0.00000 0.00018 0.00018 1.10933 D26 -2.00693 0.00001 0.00000 0.00010 0.00010 -2.00683 D27 -0.92829 0.00000 0.00000 0.00013 0.00013 -0.92817 D28 2.23882 0.00000 0.00000 0.00005 0.00005 2.23886 D29 -1.04372 0.00000 0.00000 0.00033 0.00033 -1.04339 D30 3.12156 0.00000 0.00000 0.00030 0.00030 3.12187 D31 0.99830 0.00001 0.00000 0.00039 0.00039 0.99868 D32 0.87913 0.00000 0.00000 0.00018 0.00018 0.87931 D33 -2.26568 0.00000 0.00000 0.00015 0.00015 -2.26553 D34 -3.14102 0.00000 0.00000 0.00010 0.00010 -3.14092 D35 -0.00265 0.00000 0.00000 0.00007 0.00007 -0.00257 D36 -1.14060 0.00000 0.00000 0.00012 0.00012 -1.14049 D37 1.99777 0.00000 0.00000 0.00010 0.00010 1.99787 D38 0.06342 -0.00001 0.00000 -0.00047 -0.00047 0.06295 D39 -1.88036 -0.00002 0.00000 -0.00056 -0.00056 -1.88092 D40 -0.00101 -0.00001 0.00000 -0.00036 -0.00036 -0.00137 D41 3.12946 0.00000 0.00000 -0.00030 -0.00030 3.12916 D42 -3.13925 -0.00001 0.00000 -0.00033 -0.00033 -3.13958 D43 -0.00878 0.00000 0.00000 -0.00027 -0.00027 -0.00905 D44 -3.13612 0.00000 0.00000 -0.00002 -0.00002 -3.13614 D45 -0.00786 0.00000 0.00000 -0.00003 -0.00003 -0.00789 D46 0.00181 0.00000 0.00000 -0.00005 -0.00005 0.00176 D47 3.13007 0.00000 0.00000 -0.00006 -0.00006 3.13001 D48 -0.00248 0.00000 0.00000 0.00001 0.00001 -0.00247 D49 3.12008 0.00000 0.00000 0.00010 0.00010 3.12018 D50 -3.13186 0.00000 0.00000 -0.00005 -0.00005 -3.13191 D51 -0.00930 0.00000 0.00000 0.00004 0.00004 -0.00927 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-2.980671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8791 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5099 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4442 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,11) 1.702 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4844 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3333 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3353 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0799 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1009 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6779 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2201 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9808 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.8481 -DE/DX = 0.0 ! ! A6 A(1,2,13) 110.1379 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.0506 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.0215 -DE/DX = 0.0 ! ! A9 A(11,2,13) 104.0143 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7173 -DE/DX = 0.0 ! ! A11 A(4,3,9) 106.783 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.757 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.3191 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3374 -DE/DX = 0.0 ! ! A15 A(9,3,12) 108.3609 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9752 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9801 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0264 -DE/DX = 0.0 ! ! A19 A(3,9,11) 116.5703 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.9267 -DE/DX = 0.0 ! ! A21 A(2,11,10) 107.0463 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.317 -DE/DX = 0.0 ! ! A23 A(3,12,13) 112.3638 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.0551 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.5808 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.3548 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.6046 -DE/DX = 0.0 ! ! A28 A(12,13,14) 125.0374 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.6093 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.421 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9618 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.3891 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.5601 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0469 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.9842 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -60.6094 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.7402 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.646 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 119.7604 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -128.89 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.094 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4858 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3032 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1171 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 53.6973 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) 168.5494 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 176.678 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) -68.4699 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -61.978 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) 52.8741 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -50.0678 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 130.5516 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -178.8361 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 1.7834 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 61.8231 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -117.5574 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3604 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1776 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 63.5494 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -114.9886 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -53.1872 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 128.2748 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -59.8009 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 178.8523 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 57.1982 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 50.3705 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -129.8139 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -179.9672 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) -0.1516 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -65.3519 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 114.4638 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) 3.6336 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) -107.7367 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -0.0579 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 179.3048 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) -179.8658 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -0.5031 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) -179.6866 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.4505 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 0.1038 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.3399 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -0.142 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 178.7672 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) -179.4423 -DE/DX = 0.0 ! ! D51 D(12,13,14,16) -0.533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492857 0.000000 3 C 2.411096 2.639562 0.000000 4 C 1.342687 2.407311 1.514422 0.000000 5 H 1.083059 2.225633 3.448302 2.157119 0.000000 6 H 2.161292 3.440738 2.246158 1.079489 2.601537 7 H 3.379269 3.747630 1.108387 2.219403 4.343942 8 H 2.188349 1.104510 3.743824 3.364373 2.462238 9 O 2.852301 2.683124 1.444158 2.375308 3.846981 10 O 3.896792 2.693469 3.585224 4.266482 4.703561 11 S 2.682782 1.879092 2.679778 3.030368 3.483685 12 C 2.842362 2.487585 1.526665 2.472057 3.863825 13 C 2.461826 1.509925 2.501694 2.842154 3.319212 14 C 3.578539 2.497128 3.780843 4.108068 4.239700 15 H 3.949883 2.771799 4.630331 4.750871 4.401853 16 H 4.472835 3.500827 4.272146 4.796563 5.175668 17 C 4.107339 3.766765 2.503816 3.579637 5.087008 18 H 4.796378 4.262540 3.511516 4.470589 5.710263 19 H 4.749585 4.614372 2.769241 3.949989 5.737372 6 7 8 9 10 6 H 0.000000 7 H 2.502538 0.000000 8 H 4.323289 4.851711 0.000000 9 O 3.151714 2.012866 3.673947 0.000000 10 O 5.282109 4.400890 3.026722 2.611168 0.000000 11 S 3.993172 3.580372 2.484770 1.701990 1.455947 12 C 3.326785 2.225739 3.462746 2.409418 3.449553 13 C 3.857132 3.488583 2.191856 2.945773 2.959615 14 C 5.078900 4.689171 2.663787 4.187014 3.559828 15 H 5.728339 5.614542 2.481639 4.883974 3.826514 16 H 5.702498 5.014225 3.744191 4.795951 4.247157 17 C 4.236907 2.693761 4.661816 3.416188 4.371901 18 H 5.164706 3.775627 4.988185 4.328102 4.788313 19 H 4.401477 2.501919 5.587644 3.709979 5.061262 11 12 13 14 15 11 S 0.000000 12 C 3.040295 0.000000 13 C 2.680493 1.484357 0.000000 14 C 3.700429 2.502422 1.335284 0.000000 15 H 4.051934 3.497055 2.132012 1.079890 0.000000 16 H 4.545330 2.800304 2.130838 1.080689 1.801278 17 C 4.229858 1.333317 2.506820 3.026777 4.106348 18 H 4.884153 2.129899 2.808938 2.821997 3.857521 19 H 4.853778 2.130737 3.500521 4.107348 5.186644 16 17 18 19 16 H 0.000000 17 C 2.818792 0.000000 18 H 2.241823 1.082046 0.000000 19 H 3.856608 1.081052 1.804266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569237 1.1202931 0.9694647 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|ZH3615|22-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.350278,-0.985874,1.70441|C,0.458193,0.401627,1. 16421|C,-0.458411,-1.404861,-0.528045|C,-0.138182,-1.911094,0.862874|H ,0.658299,-1.171278,2.726058|H,-0.290795,-2.955738,1.088096|H,-0.81789 9,-2.181396,-1.232519|H,0.847092,1.137184,1.890609|O,0.790292,-0.97672 2,-1.113732|O,1.55744,1.517699,-1.026866|S,1.629461,0.259232,-0.298268 |C,-1.375402,-0.190064,-0.409292|C,-0.852673,0.821164,0.543329|C,-1.44 4585,1.983565,0.828717|H,-1.038809,2.707098,1.520099|H,-2.372489,2.305 503,0.377898|C,-2.508221,-0.087858,-1.105|H,-3.171295,0.764841,-1.0412 7|H,-2.853316,-0.841378,-1.799112||Version=EM64W-G09RevD.01|State=1-A| HF=-0.0323588|RMSD=3.946e-009|RMSF=1.434e-005|Dipole=-0.296805,-0.5959 765,1.3771707|PG=C01 [X(C8H8O2S1)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 09:51:38 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: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\TS comp EX3extension\xxx\exoproductmin444.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.350278,-0.985874,1.70441 C,0,0.458193,0.401627,1.16421 C,0,-0.458411,-1.404861,-0.528045 C,0,-0.138182,-1.911094,0.862874 H,0,0.658299,-1.171278,2.726058 H,0,-0.290795,-2.955738,1.088096 H,0,-0.817899,-2.181396,-1.232519 H,0,0.847092,1.137184,1.890609 O,0,0.790292,-0.976722,-1.113732 O,0,1.55744,1.517699,-1.026866 S,0,1.629461,0.259232,-0.298268 C,0,-1.375402,-0.190064,-0.409292 C,0,-0.852673,0.821164,0.543329 C,0,-1.444585,1.983565,0.828717 H,0,-1.038809,2.707098,1.520099 H,0,-2.372489,2.305503,0.377898 C,0,-2.508221,-0.087858,-1.105 H,0,-3.171295,0.764841,-1.04127 H,0,-2.853316,-0.841378,-1.799112 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8791 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5099 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4442 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5267 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.702 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4559 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4844 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3333 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3353 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.082 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1009 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6779 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2201 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9808 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 104.8481 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 110.1379 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 110.0506 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.0215 calculate D2E/DX2 analytically ! ! A9 A(11,2,13) 104.0143 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7173 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 106.783 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.757 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.3191 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.3374 calculate D2E/DX2 analytically ! ! A15 A(9,3,12) 108.3609 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9752 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9801 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0264 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 116.5703 calculate D2E/DX2 analytically ! ! A20 A(2,11,9) 96.9267 calculate D2E/DX2 analytically ! ! A21 A(2,11,10) 107.0463 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 111.317 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 112.3638 calculate D2E/DX2 analytically ! ! A24 A(3,12,17) 122.0551 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 125.5808 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.3548 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 122.6046 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 125.0374 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 123.6093 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 123.421 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9618 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 123.3891 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 123.5601 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0469 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 178.9842 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -60.6094 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 50.7402 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.646 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 119.7604 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -128.89 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.094 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.4858 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.3032 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.1171 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) 53.6973 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,10) 168.5494 calculate D2E/DX2 analytically ! ! D13 D(8,2,11,9) 176.678 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,10) -68.4699 calculate D2E/DX2 analytically ! ! D15 D(13,2,11,9) -61.978 calculate D2E/DX2 analytically ! ! D16 D(13,2,11,10) 52.8741 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) -50.0678 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 130.5516 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) -178.8361 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,14) 1.7834 calculate D2E/DX2 analytically ! ! D21 D(11,2,13,12) 61.8231 calculate D2E/DX2 analytically ! ! D22 D(11,2,13,14) -117.5574 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.3604 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.1776 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 63.5494 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) -114.9886 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) -53.1872 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) 128.2748 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) -59.8009 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 178.8523 calculate D2E/DX2 analytically ! ! D31 D(12,3,9,11) 57.1982 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 50.3705 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,17) -129.8139 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -179.9672 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,17) -0.1516 calculate D2E/DX2 analytically ! ! D36 D(9,3,12,13) -65.3519 calculate D2E/DX2 analytically ! ! D37 D(9,3,12,17) 114.4638 calculate D2E/DX2 analytically ! ! D38 D(3,9,11,2) 3.6336 calculate D2E/DX2 analytically ! ! D39 D(3,9,11,10) -107.7367 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) -0.0579 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,14) 179.3048 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,2) -179.8658 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -0.5031 calculate D2E/DX2 analytically ! ! D44 D(3,12,17,18) -179.6866 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,19) -0.4505 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 0.1038 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 179.3399 calculate D2E/DX2 analytically ! ! D48 D(2,13,14,15) -0.142 calculate D2E/DX2 analytically ! ! D49 D(2,13,14,16) 178.7672 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,15) -179.4423 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,16) -0.533 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492857 0.000000 3 C 2.411096 2.639562 0.000000 4 C 1.342687 2.407311 1.514422 0.000000 5 H 1.083059 2.225633 3.448302 2.157119 0.000000 6 H 2.161292 3.440738 2.246158 1.079489 2.601537 7 H 3.379269 3.747630 1.108387 2.219403 4.343942 8 H 2.188349 1.104510 3.743824 3.364373 2.462238 9 O 2.852301 2.683124 1.444158 2.375308 3.846981 10 O 3.896792 2.693469 3.585224 4.266482 4.703561 11 S 2.682782 1.879092 2.679778 3.030368 3.483685 12 C 2.842362 2.487585 1.526665 2.472057 3.863825 13 C 2.461826 1.509925 2.501694 2.842154 3.319212 14 C 3.578539 2.497128 3.780843 4.108068 4.239700 15 H 3.949883 2.771799 4.630331 4.750871 4.401853 16 H 4.472835 3.500827 4.272146 4.796563 5.175668 17 C 4.107339 3.766765 2.503816 3.579637 5.087008 18 H 4.796378 4.262540 3.511516 4.470589 5.710263 19 H 4.749585 4.614372 2.769241 3.949989 5.737372 6 7 8 9 10 6 H 0.000000 7 H 2.502538 0.000000 8 H 4.323289 4.851711 0.000000 9 O 3.151714 2.012866 3.673947 0.000000 10 O 5.282109 4.400890 3.026722 2.611168 0.000000 11 S 3.993172 3.580372 2.484770 1.701990 1.455947 12 C 3.326785 2.225739 3.462746 2.409418 3.449553 13 C 3.857132 3.488583 2.191856 2.945773 2.959615 14 C 5.078900 4.689171 2.663787 4.187014 3.559828 15 H 5.728339 5.614542 2.481639 4.883974 3.826514 16 H 5.702498 5.014225 3.744191 4.795951 4.247157 17 C 4.236907 2.693761 4.661816 3.416188 4.371901 18 H 5.164706 3.775627 4.988185 4.328102 4.788313 19 H 4.401477 2.501919 5.587644 3.709979 5.061262 11 12 13 14 15 11 S 0.000000 12 C 3.040295 0.000000 13 C 2.680493 1.484357 0.000000 14 C 3.700429 2.502422 1.335284 0.000000 15 H 4.051934 3.497055 2.132012 1.079890 0.000000 16 H 4.545330 2.800304 2.130838 1.080689 1.801278 17 C 4.229858 1.333317 2.506820 3.026777 4.106348 18 H 4.884153 2.129899 2.808938 2.821997 3.857521 19 H 4.853778 2.130737 3.500521 4.107348 5.186644 16 17 18 19 16 H 0.000000 17 C 2.818792 0.000000 18 H 2.241823 1.082046 0.000000 19 H 3.856608 1.081052 1.804266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350278 -0.985874 1.704410 2 6 0 0.458193 0.401627 1.164210 3 6 0 -0.458411 -1.404861 -0.528045 4 6 0 -0.138182 -1.911094 0.862874 5 1 0 0.658299 -1.171278 2.726058 6 1 0 -0.290795 -2.955738 1.088096 7 1 0 -0.817899 -2.181396 -1.232519 8 1 0 0.847092 1.137184 1.890609 9 8 0 0.790292 -0.976722 -1.113732 10 8 0 1.557440 1.517699 -1.026866 11 16 0 1.629461 0.259232 -0.298268 12 6 0 -1.375402 -0.190064 -0.409292 13 6 0 -0.852673 0.821164 0.543329 14 6 0 -1.444585 1.983565 0.828717 15 1 0 -1.038809 2.707098 1.520099 16 1 0 -2.372489 2.305503 0.377898 17 6 0 -2.508221 -0.087858 -1.105000 18 1 0 -3.171295 0.764841 -1.041270 19 1 0 -2.853316 -0.841378 -1.799112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3569237 1.1202931 0.9694647 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 352.8324836152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\TS comp EX3extension\xxx\exoproductmin444.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=1902581. 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) = -0.323588164488E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.91D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17310 -1.11263 -1.03893 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79889 -0.78177 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63744 -0.61305 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54778 -0.52783 -0.51911 -0.50480 -0.49430 Alpha occ. eigenvalues -- -0.47265 -0.46705 -0.45290 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39725 -0.38787 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00884 -0.00171 0.01790 0.03447 0.04165 Alpha virt. eigenvalues -- 0.06334 0.11375 0.11653 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20157 Alpha virt. eigenvalues -- 0.20267 0.20386 0.20429 0.20697 0.20983 Alpha virt. eigenvalues -- 0.21185 0.21349 0.22116 0.22385 0.22821 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414666 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250161 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835807 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851081 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821079 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572380 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652818 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822543 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047227 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.912208 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360152 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839184 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837231 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311675 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839294 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843087 Mulliken charges: 1 1 C -0.095630 2 C -0.414666 3 C 0.156557 4 C -0.250161 5 H 0.149665 6 H 0.164193 7 H 0.148919 8 H 0.178921 9 O -0.572380 10 O -0.652818 11 S 1.177457 12 C -0.047227 13 C 0.087792 14 C -0.360152 15 H 0.160816 16 H 0.162769 17 C -0.311675 18 H 0.160706 19 H 0.156913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054035 2 C -0.235745 3 C 0.305476 4 C -0.085968 9 O -0.572380 10 O -0.652818 11 S 1.177457 12 C -0.047227 13 C 0.087792 14 C -0.036567 17 C 0.005944 APT charges: 1 1 C -0.051593 2 C -0.547099 3 C 0.368528 4 C -0.365498 5 H 0.173199 6 H 0.202671 7 H 0.104671 8 H 0.170813 9 O -0.772966 10 O -0.714705 11 S 1.409580 12 C -0.046990 13 C 0.177834 14 C -0.468863 15 H 0.205954 16 H 0.175467 17 C -0.393174 18 H 0.170090 19 H 0.202088 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121606 2 C -0.376286 3 C 0.473199 4 C -0.162827 9 O -0.772966 10 O -0.714705 11 S 1.409580 12 C -0.046990 13 C 0.177834 14 C -0.087442 17 C -0.020995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7544 Y= -1.5148 Z= 3.5004 Tot= 3.8880 N-N= 3.528324836152D+02 E-N=-6.337371291403D+02 KE=-3.453678460958D+01 Exact polarizability: 89.119 7.441 110.083 9.817 12.805 79.863 Approx polarizability: 63.224 7.775 92.972 9.993 9.855 63.901 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 --- -1.7150 -0.1629 -0.0953 0.1089 0.8336 1.2520 Low frequencies --- 55.6499 111.1804 177.5386 Diagonal vibrational polarizability: 31.2231077 11.5873838 24.4030063 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 -- 55.6499 111.1804 177.5386 Red. masses -- 4.0847 6.3251 5.3474 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3177 4.3191 4.9796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 -0.16 0.00 -0.04 2 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 0.01 0.01 -0.02 3 6 0.01 0.02 -0.06 -0.02 0.03 0.00 0.08 0.08 -0.13 4 6 0.02 -0.03 -0.08 0.04 0.09 0.01 -0.16 0.04 -0.08 5 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 -0.30 -0.02 0.00 6 1 0.04 -0.04 -0.11 0.07 0.09 0.04 -0.31 0.06 -0.10 7 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 0.11 0.14 -0.21 8 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 -0.04 0.04 9 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 10 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 11 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 12 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 0.07 -0.08 13 6 0.01 0.01 -0.06 -0.10 0.01 0.00 0.03 0.05 -0.03 14 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 15 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 16 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 17 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 18 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 19 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 4 5 6 A A A Frequencies -- 226.4631 293.3479 302.7748 Red. masses -- 7.0767 6.4112 3.2818 Frc consts -- 0.2138 0.3251 0.1773 IR Inten -- 14.5747 5.3024 5.5286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 2 6 0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 -0.02 -0.04 0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 4 6 -0.22 0.06 0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 5 1 -0.21 0.15 0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 6 1 -0.46 0.13 0.23 -0.39 -0.06 0.11 0.01 0.05 -0.01 7 1 0.01 -0.07 0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 8 1 0.17 0.03 -0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 9 8 0.07 -0.15 0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 10 8 0.01 0.27 0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 11 16 0.04 -0.02 -0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 12 6 0.04 0.00 -0.08 -0.10 -0.08 0.04 0.02 0.03 0.01 13 6 0.09 0.00 -0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 14 6 0.01 -0.09 0.09 0.18 -0.01 0.07 0.13 0.08 0.15 15 1 0.02 -0.13 0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 16 1 -0.05 -0.11 0.21 0.20 0.16 0.16 0.14 0.24 0.26 17 6 -0.04 -0.09 0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 18 1 -0.05 -0.10 0.03 -0.04 -0.15 -0.26 -0.10 -0.35 -0.25 19 1 -0.10 -0.15 0.14 0.14 -0.17 -0.15 0.27 -0.37 -0.03 7 8 9 A A A Frequencies -- 345.4657 363.7462 392.4496 Red. masses -- 3.5147 6.8657 2.6567 Frc consts -- 0.2471 0.5352 0.2411 IR Inten -- 0.9017 35.0089 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 -0.06 0.08 0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 -0.06 0.02 -0.06 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 0.03 -0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 0.13 0.00 0.02 5 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 -0.18 0.18 0.10 6 1 0.13 0.01 -0.07 -0.51 0.18 0.22 0.30 -0.02 0.03 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 0.09 -0.14 0.04 8 1 -0.11 0.07 -0.04 0.02 0.06 -0.04 -0.13 0.10 -0.09 9 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 0.02 -0.01 0.00 10 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 11 16 0.01 -0.03 0.05 0.19 -0.01 0.10 -0.02 0.02 0.03 12 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 -0.05 -0.11 -0.10 13 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 -0.05 -0.08 -0.13 14 6 0.05 0.08 0.09 0.03 -0.19 -0.07 0.14 -0.04 0.08 15 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 0.37 -0.22 0.13 16 1 0.06 0.24 0.19 -0.06 -0.32 0.00 0.13 0.20 0.27 17 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 -0.10 0.12 0.00 18 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 0.10 0.27 0.14 19 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 -0.35 0.25 -0.01 10 11 12 A A A Frequencies -- 445.4333 470.7056 512.2590 Red. masses -- 3.3246 2.9837 3.6179 Frc consts -- 0.3886 0.3895 0.5594 IR Inten -- 12.2265 7.9647 10.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.22 2 6 -0.02 0.00 -0.09 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 0.03 -0.02 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 5 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 6 1 0.10 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 7 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 8 0.06 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 10 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 11 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 12 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 13 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 14 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 15 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 16 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 17 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 18 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 19 1 0.23 0.23 -0.39 0.19 0.26 -0.36 -0.02 0.01 -0.14 13 14 15 A A A Frequencies -- 562.0155 614.5869 618.3002 Red. masses -- 2.7374 1.8410 1.2964 Frc consts -- 0.5094 0.4097 0.2920 IR Inten -- 9.0257 6.3129 5.1487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 3 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 4 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 5 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 6 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 7 1 -0.13 0.06 -0.07 0.00 -0.02 -0.12 0.05 0.04 -0.05 8 1 0.14 0.04 0.08 0.05 0.10 0.00 -0.01 0.02 0.02 9 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 10 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 11 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 12 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 13 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 14 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 15 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 16 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 17 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 18 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 19 1 0.12 -0.07 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 17 18 A A A Frequencies -- 630.5030 698.1166 751.3126 Red. masses -- 6.4378 3.5342 4.7997 Frc consts -- 1.5079 1.0148 1.5963 IR Inten -- 59.7093 47.3414 3.1201 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 5 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 0.25 -0.22 -0.05 6 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 7 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 10 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 11 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 0.00 -0.02 12 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 13 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 14 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 15 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 16 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 17 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 18 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 19 1 -0.05 0.10 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 19 20 21 A A A Frequencies -- 821.3569 837.6040 864.4877 Red. masses -- 2.3196 3.9202 1.8648 Frc consts -- 0.9220 1.6204 0.8211 IR Inten -- 14.0173 3.1093 15.1185 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 6 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 7 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 12 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 13 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 14 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 15 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 16 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 17 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 18 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 19 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 22 23 24 A A A Frequencies -- 932.0746 948.8307 966.8994 Red. masses -- 1.7884 1.5847 1.5878 Frc consts -- 0.9154 0.8406 0.8746 IR Inten -- 7.2871 9.8359 3.2089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 -0.08 -0.05 -0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 -0.02 -0.15 -0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 4 6 0.05 0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 5 1 0.18 0.05 -0.01 -0.12 -0.10 0.05 0.63 -0.19 -0.23 6 1 -0.13 0.10 0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 7 1 0.11 -0.15 -0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 8 1 -0.12 0.01 -0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 9 8 0.02 0.03 0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 13 6 0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 14 6 0.03 0.00 0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 15 1 -0.11 0.10 -0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 16 1 0.01 -0.18 -0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 17 6 -0.03 0.12 0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 18 1 -0.41 -0.20 -0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 19 1 0.47 -0.26 0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1029.6162 1035.7296 1042.0081 Red. masses -- 1.3851 3.1641 1.4115 Frc consts -- 0.8652 1.9998 0.9030 IR Inten -- 14.8363 68.6379 131.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.01 2 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 -0.01 -0.01 0.01 3 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 -0.06 -0.01 -0.01 4 6 0.01 0.01 0.00 -0.05 0.00 0.01 0.01 -0.02 0.01 5 1 0.01 0.00 0.00 0.09 -0.04 -0.03 -0.02 0.05 0.03 6 1 -0.01 0.02 0.04 0.09 -0.11 -0.44 -0.01 0.01 0.11 7 1 -0.03 0.01 0.00 0.45 -0.13 0.00 -0.09 0.10 -0.10 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 0.05 0.03 -0.06 9 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 10 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 11 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 12 6 -0.01 0.00 0.02 -0.03 -0.06 0.01 -0.02 -0.01 0.04 13 6 0.03 0.03 -0.04 -0.02 0.00 -0.02 0.00 -0.01 0.01 14 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 15 1 0.34 0.28 -0.50 -0.08 0.11 -0.03 -0.08 -0.11 0.15 16 1 0.34 0.30 -0.49 0.03 -0.05 -0.09 -0.10 -0.07 0.16 17 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 18 1 -0.08 -0.08 0.15 -0.32 -0.20 0.05 -0.28 -0.27 0.52 19 1 -0.10 -0.07 0.13 0.00 -0.26 0.32 -0.37 -0.26 0.45 28 29 30 A A A Frequencies -- 1060.8735 1073.9667 1091.9129 Red. masses -- 2.0692 2.3557 1.9547 Frc consts -- 1.3721 1.6008 1.3731 IR Inten -- 9.5844 139.8348 117.2240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 -0.03 0.04 -0.03 2 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 0.06 -0.06 -0.04 3 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 0.03 0.02 -0.02 4 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 0.01 0.04 0.01 5 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 0.11 0.17 -0.04 6 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 0.11 0.06 0.21 7 1 0.02 -0.44 0.60 0.10 -0.27 0.33 0.11 -0.02 -0.03 8 1 -0.05 -0.35 0.27 0.23 0.34 -0.42 -0.45 -0.44 0.64 9 8 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 10 8 0.00 -0.10 0.05 -0.01 0.18 -0.10 0.00 0.15 -0.09 11 16 0.00 0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.09 0.04 12 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 13 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.03 14 6 0.00 0.01 -0.01 0.03 0.01 0.02 -0.01 0.01 -0.03 15 1 -0.02 -0.03 0.04 -0.10 0.08 0.00 0.00 -0.08 0.08 16 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 -0.05 0.06 0.09 17 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 18 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 0.02 0.01 0.03 19 1 0.01 -0.08 0.10 0.10 -0.09 0.08 -0.05 0.01 0.01 31 32 33 A A A Frequencies -- 1118.5064 1145.9550 1195.4155 Red. masses -- 1.7380 1.1683 1.4568 Frc consts -- 1.2811 0.9039 1.2266 IR Inten -- 52.3747 3.5770 5.9761 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 6 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.71 -0.30 -0.06 8 1 0.74 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.03 -0.01 10 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 11 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 13 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 14 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 15 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 16 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 18 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.11 0.06 0.12 19 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 34 35 36 A A A Frequencies -- 1198.5858 1225.4050 1258.0120 Red. masses -- 1.5039 2.2694 1.8274 Frc consts -- 1.2730 2.0078 1.7039 IR Inten -- 20.5898 13.9372 41.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 6 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 10 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 13 6 -0.05 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 14 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 15 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 16 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 17 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 18 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 19 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1311.4119 1312.6861 1330.4688 Red. masses -- 2.2559 2.4285 1.1565 Frc consts -- 2.2859 2.4655 1.2061 IR Inten -- 16.4443 0.2416 18.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 -0.03 0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 -0.09 0.04 -0.08 0.03 -0.03 0.02 3 6 -0.03 0.01 -0.09 -0.02 0.08 0.03 -0.02 0.02 -0.01 4 6 0.05 -0.04 0.18 0.00 0.01 -0.02 0.00 -0.01 0.01 5 1 -0.18 -0.60 -0.12 -0.05 -0.11 0.00 0.01 0.03 0.00 6 1 -0.22 -0.13 -0.59 0.05 0.05 0.20 -0.01 0.00 0.00 7 1 -0.04 -0.01 -0.02 -0.14 0.15 -0.02 0.06 -0.04 0.02 8 1 -0.09 0.03 -0.06 -0.16 0.07 -0.04 -0.05 0.07 -0.04 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 -0.20 -0.08 0.04 -0.02 0.01 13 6 0.03 0.00 0.02 0.18 0.03 0.14 -0.04 0.03 -0.01 14 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.04 0.01 15 1 -0.08 0.06 -0.03 -0.14 0.11 -0.03 0.39 -0.27 0.10 16 1 0.00 0.15 0.10 0.03 0.42 0.26 -0.05 -0.43 -0.28 17 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.04 0.00 0.03 18 1 -0.01 -0.01 -0.03 -0.37 -0.26 -0.41 -0.28 -0.23 -0.33 19 1 -0.04 0.02 -0.01 -0.24 0.17 -0.06 -0.38 0.29 -0.08 40 41 42 A A A Frequencies -- 1350.8115 1736.7924 1790.9773 Red. masses -- 1.4491 8.5749 9.7413 Frc consts -- 1.5579 15.2397 18.4097 IR Inten -- 40.1849 6.4381 6.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.01 0.02 0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 0.02 0.04 0.01 0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 7 1 0.13 -0.10 0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 0.14 -0.11 0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 13 6 -0.07 -0.06 -0.08 0.00 0.01 0.01 -0.29 0.54 0.12 14 6 0.05 -0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 15 1 -0.44 0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 16 1 0.05 0.32 0.22 0.00 0.01 0.00 0.23 -0.07 0.12 17 6 0.06 -0.02 0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 18 1 -0.21 -0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 0.01 19 1 -0.42 0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 43 44 45 A A A Frequencies -- 1803.5014 2705.5455 2720.1879 Red. masses -- 9.9226 1.0676 1.0705 Frc consts -- 19.0155 4.6043 4.6668 IR Inten -- 0.5063 55.5676 40.0316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 6 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 15 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 16 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.15 0.06 -0.07 17 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 19 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 2723.6977 2729.3686 2757.8186 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8048 IR Inten -- 78.8166 75.8428 100.4151 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 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 -0.01 -0.03 0.00 5 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 7 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 15 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 16 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 17 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 19 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9156 2781.0354 2789.7286 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9015 4.8095 4.8370 IR Inten -- 157.5003 169.3988 124.2960 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.07 -0.43 -0.01 0.00 -0.03 0.02 -0.01 0.05 6 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 7 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 15 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 16 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 17 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 18 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 -0.19 0.24 0.02 19 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1330.024101610.954481861.58529 X 0.99511 -0.07530 0.06386 Y 0.07197 0.99600 0.05303 Z -0.06760 -0.04817 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05377 0.04653 Rotational constants (GHZ): 1.35692 1.12029 0.96946 Zero-point vibrational energy 353113.9 (Joules/Mol) 84.39625 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.07 159.96 255.44 325.83 422.06 (Kelvin) 435.62 497.05 523.35 564.65 640.88 677.24 737.03 808.61 884.25 889.60 907.15 1004.43 1080.97 1181.75 1205.12 1243.80 1341.05 1365.15 1391.15 1481.39 1490.18 1499.22 1526.36 1545.20 1571.02 1609.28 1648.77 1719.93 1724.50 1763.08 1810.00 1886.83 1888.66 1914.25 1943.51 2498.85 2576.81 2594.83 3892.67 3913.74 3918.79 3926.95 3967.88 3989.60 4001.28 4013.79 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.974 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.012 24.449 Vibration 1 0.596 1.975 4.606 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.584 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143726D-45 -45.842466 -105.556178 Total V=0 0.104795D+17 16.020342 36.888200 Vib (Bot) 0.234834D-59 -59.629239 -137.301397 Vib (Bot) 1 0.371256D+01 0.569674 1.311722 Vib (Bot) 2 0.184169D+01 0.265217 0.610685 Vib (Bot) 3 0.113226D+01 0.053947 0.124218 Vib (Bot) 4 0.871052D+00 -0.059956 -0.138054 Vib (Bot) 5 0.650704D+00 -0.186616 -0.429700 Vib (Bot) 6 0.627129D+00 -0.202643 -0.466604 Vib (Bot) 7 0.535625D+00 -0.271139 -0.624321 Vib (Bot) 8 0.502636D+00 -0.298747 -0.687889 Vib (Bot) 9 0.456659D+00 -0.340408 -0.783817 Vib (Bot) 10 0.386413D+00 -0.412948 -0.950848 Vib (Bot) 11 0.358130D+00 -0.445959 -1.026858 Vib (Bot) 12 0.317333D+00 -0.498485 -1.147804 Vib (Bot) 13 0.276002D+00 -0.559088 -1.287348 Vib (Bot) 14 0.239308D+00 -0.621043 -1.430005 Vib (Bot) 15 0.236945D+00 -0.625353 -1.439928 Vib (V=0) 0.171226D+03 2.233568 5.142981 Vib (V=0) 1 0.424608D+01 0.627988 1.445996 Vib (V=0) 2 0.240836D+01 0.381721 0.878945 Vib (V=0) 3 0.173775D+01 0.239987 0.552590 Vib (V=0) 4 0.150436D+01 0.177351 0.408365 Vib (V=0) 5 0.132062D+01 0.120778 0.278101 Vib (V=0) 6 0.130205D+01 0.114629 0.263943 Vib (V=0) 7 0.123273D+01 0.090868 0.209232 Vib (V=0) 8 0.120897D+01 0.082417 0.189771 Vib (V=0) 9 0.117715D+01 0.070833 0.163100 Vib (V=0) 10 0.113191D+01 0.053813 0.123910 Vib (V=0) 11 0.111503D+01 0.047285 0.108878 Vib (V=0) 12 0.109220D+01 0.038302 0.088193 Vib (V=0) 13 0.107112D+01 0.029838 0.068704 Vib (V=0) 14 0.105432D+01 0.022972 0.052894 Vib (V=0) 15 0.105330D+01 0.022553 0.051930 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714923D+06 5.854259 13.479930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003312 -0.000031241 -0.000025895 2 6 -0.000016392 0.000004611 0.000040157 3 6 0.000033301 0.000000962 0.000002950 4 6 0.000015291 0.000004757 0.000032841 5 1 -0.000000426 0.000005116 -0.000008600 6 1 0.000004314 0.000015189 -0.000004945 7 1 -0.000011552 -0.000000973 -0.000000879 8 1 -0.000017900 -0.000000600 0.000002195 9 8 -0.000022465 -0.000000392 -0.000022498 10 8 0.000004633 -0.000035328 0.000000206 11 16 0.000028135 0.000023150 -0.000007776 12 6 -0.000009400 0.000007724 -0.000000612 13 6 0.000014072 -0.000005106 0.000000260 14 6 -0.000007959 0.000020510 -0.000003982 15 1 0.000001284 -0.000000769 0.000001397 16 1 0.000001979 -0.000003771 0.000002398 17 6 -0.000015680 -0.000001750 -0.000006927 18 1 0.000001233 -0.000002658 0.000000932 19 1 0.000000845 0.000000570 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040157 RMS 0.000014343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031568 RMS 0.000008391 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 --- 0.00221 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04939 Eigenvalues --- 0.05622 0.05754 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09496 0.09669 0.09931 0.10452 Eigenvalues --- 0.10643 0.10689 0.13703 0.14380 0.15115 Eigenvalues --- 0.15568 0.16566 0.20020 0.25078 0.25909 Eigenvalues --- 0.26106 0.26826 0.26915 0.27070 0.27924 Eigenvalues --- 0.28085 0.28588 0.30253 0.32567 0.34546 Eigenvalues --- 0.36375 0.43388 0.48686 0.64536 0.77303 Eigenvalues --- 0.78149 Angle between quadratic step and forces= 71.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095839 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00000 0.00000 0.00000 0.00000 2.82109 R2 2.53731 -0.00003 0.00000 -0.00006 -0.00006 2.53725 R3 2.04668 -0.00001 0.00000 -0.00002 -0.00002 2.04666 R4 2.08722 -0.00001 0.00000 -0.00003 -0.00003 2.08719 R5 3.55097 0.00003 0.00000 0.00019 0.00019 3.55116 R6 2.85335 0.00000 0.00000 -0.00005 -0.00005 2.85330 R7 2.86184 0.00001 0.00000 0.00004 0.00004 2.86189 R8 2.09455 0.00000 0.00000 0.00004 0.00004 2.09459 R9 2.72906 -0.00001 0.00000 -0.00015 -0.00015 2.72892 R10 2.88498 0.00001 0.00000 0.00006 0.00006 2.88504 R11 2.03994 -0.00002 0.00000 -0.00006 -0.00006 2.03988 R12 3.21629 0.00001 0.00000 0.00027 0.00027 3.21656 R13 2.75134 -0.00003 0.00000 -0.00009 -0.00009 2.75125 R14 2.80503 0.00001 0.00000 -0.00001 -0.00001 2.80502 R15 2.51960 0.00002 0.00000 0.00001 0.00001 2.51962 R16 2.52332 0.00002 0.00000 0.00004 0.00004 2.52336 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04221 0.00000 0.00000 -0.00002 -0.00002 2.04219 R19 2.04477 0.00000 0.00000 -0.00002 -0.00002 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.02634 0.00001 0.00000 0.00004 0.00004 2.02638 A2 2.07132 -0.00001 0.00000 -0.00007 -0.00007 2.07125 A3 2.18550 0.00000 0.00000 0.00003 0.00003 2.18553 A4 1.98934 0.00000 0.00000 0.00000 0.00000 1.98935 A5 1.82994 -0.00002 0.00000 -0.00044 -0.00044 1.82951 A6 1.92227 0.00001 0.00000 0.00031 0.00031 1.92258 A7 1.92075 0.00001 0.00000 0.00023 0.00023 1.92098 A8 1.97260 -0.00001 0.00000 -0.00014 -0.00014 1.97246 A9 1.81539 0.00001 0.00000 0.00001 0.00001 1.81540 A10 2.00219 0.00000 0.00000 -0.00003 -0.00003 2.00216 A11 1.86372 -0.00001 0.00000 0.00018 0.00018 1.86389 A12 1.89817 0.00000 0.00000 -0.00008 -0.00008 1.89809 A13 1.80326 0.00000 0.00000 0.00006 0.00006 1.80332 A14 1.99556 -0.00001 0.00000 -0.00015 -0.00015 1.99541 A15 1.89126 0.00001 0.00000 0.00007 0.00007 1.89132 A16 2.00670 0.00000 0.00000 0.00000 0.00000 2.00670 A17 2.19877 0.00000 0.00000 0.00003 0.00003 2.19880 A18 2.07740 0.00000 0.00000 -0.00003 -0.00003 2.07737 A19 2.03454 0.00000 0.00000 -0.00008 -0.00008 2.03446 A20 1.69169 0.00000 0.00000 0.00003 0.00003 1.69172 A21 1.86831 0.00002 0.00000 0.00030 0.00030 1.86861 A22 1.94285 -0.00001 0.00000 -0.00042 -0.00042 1.94242 A23 1.96112 -0.00001 0.00000 -0.00006 -0.00006 1.96106 A24 2.13026 0.00000 0.00000 -0.00001 -0.00001 2.13025 A25 2.19180 0.00001 0.00000 0.00007 0.00007 2.19187 A26 1.96096 0.00000 0.00000 0.00008 0.00008 1.96104 A27 2.13985 0.00000 0.00000 -0.00003 -0.00003 2.13983 A28 2.18231 0.00000 0.00000 -0.00005 -0.00005 2.18226 A29 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A30 2.15410 0.00000 0.00000 -0.00002 -0.00002 2.15408 A31 1.97156 0.00000 0.00000 0.00003 0.00003 1.97159 A32 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 D1 3.12386 -0.00001 0.00000 -0.00011 -0.00011 3.12375 D2 -1.05783 -0.00001 0.00000 -0.00012 -0.00012 -1.05795 D3 0.88558 0.00000 0.00000 -0.00019 -0.00019 0.88540 D4 -0.01128 0.00000 0.00000 -0.00024 -0.00024 -0.01152 D5 2.09021 0.00000 0.00000 -0.00024 -0.00024 2.08997 D6 -2.24955 0.00000 0.00000 -0.00032 -0.00032 -2.24987 D7 0.03655 0.00000 0.00000 -0.00024 -0.00024 0.03630 D8 -3.13262 0.00001 0.00000 -0.00017 -0.00017 -3.13278 D9 -3.11198 0.00000 0.00000 -0.00011 -0.00011 -3.11209 D10 0.00204 0.00000 0.00000 -0.00003 -0.00003 0.00201 D11 0.93720 0.00001 0.00000 0.00087 0.00087 0.93807 D12 2.94174 0.00000 0.00000 0.00051 0.00051 2.94225 D13 3.08361 0.00001 0.00000 0.00074 0.00074 3.08435 D14 -1.19502 0.00000 0.00000 0.00038 0.00038 -1.19465 D15 -1.08172 0.00000 0.00000 0.00070 0.00070 -1.08102 D16 0.92283 -0.00001 0.00000 0.00034 0.00034 0.92316 D17 -0.87385 0.00001 0.00000 0.00103 0.00103 -0.87282 D18 2.27856 0.00001 0.00000 0.00125 0.00125 2.27981 D19 -3.12128 0.00001 0.00000 0.00088 0.00088 -3.12040 D20 0.03113 0.00000 0.00000 0.00110 0.00110 0.03223 D21 1.07902 0.00000 0.00000 0.00066 0.00066 1.07968 D22 -2.05176 -0.00001 0.00000 0.00089 0.00089 -2.05088 D23 3.09552 0.00001 0.00000 0.00037 0.00037 3.09590 D24 -0.02055 0.00000 0.00000 0.00030 0.00030 -0.02025 D25 1.10915 0.00001 0.00000 0.00021 0.00021 1.10935 D26 -2.00693 0.00001 0.00000 0.00013 0.00013 -2.00680 D27 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D28 2.23882 0.00000 0.00000 0.00000 0.00000 2.23882 D29 -1.04372 0.00000 0.00000 0.00093 0.00093 -1.04280 D30 3.12156 0.00000 0.00000 0.00086 0.00086 3.12242 D31 0.99830 0.00001 0.00000 0.00096 0.00096 0.99926 D32 0.87913 0.00000 0.00000 0.00077 0.00077 0.87990 D33 -2.26568 0.00000 0.00000 0.00095 0.00095 -2.26473 D34 -3.14102 0.00000 0.00000 0.00053 0.00053 -3.14049 D35 -0.00265 0.00000 0.00000 0.00072 0.00072 -0.00193 D36 -1.14060 0.00000 0.00000 0.00057 0.00057 -1.14004 D37 1.99777 0.00000 0.00000 0.00075 0.00075 1.99852 D38 0.06342 -0.00001 0.00000 -0.00124 -0.00124 0.06218 D39 -1.88036 -0.00002 0.00000 -0.00147 -0.00147 -1.88183 D40 -0.00101 -0.00001 0.00000 -0.00125 -0.00125 -0.00226 D41 3.12946 0.00000 0.00000 -0.00148 -0.00148 3.12798 D42 -3.13925 -0.00001 0.00000 -0.00145 -0.00145 -3.14070 D43 -0.00878 0.00000 0.00000 -0.00168 -0.00168 -0.01046 D44 -3.13612 0.00000 0.00000 -0.00023 -0.00023 -3.13635 D45 -0.00786 0.00000 0.00000 -0.00021 -0.00021 -0.00808 D46 0.00181 0.00000 0.00000 -0.00002 -0.00002 0.00180 D47 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D48 -0.00248 0.00000 0.00000 -0.00017 -0.00017 -0.00265 D49 3.12008 0.00000 0.00000 -0.00012 -0.00012 3.11996 D50 -3.13186 0.00000 0.00000 0.00008 0.00008 -3.13177 D51 -0.00930 0.00000 0.00000 0.00013 0.00013 -0.00917 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002821 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-7.225174D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|ZH3615|22-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.350278,-0.985874,1.70441|C,0.458193,0.4016 27,1.16421|C,-0.458411,-1.404861,-0.528045|C,-0.138182,-1.911094,0.862 874|H,0.658299,-1.171278,2.726058|H,-0.290795,-2.955738,1.088096|H,-0. 817899,-2.181396,-1.232519|H,0.847092,1.137184,1.890609|O,0.790292,-0. 976722,-1.113732|O,1.55744,1.517699,-1.026866|S,1.629461,0.259232,-0.2 98268|C,-1.375402,-0.190064,-0.409292|C,-0.852673,0.821164,0.543329|C, -1.444585,1.983565,0.828717|H,-1.038809,2.707098,1.520099|H,-2.372489, 2.305503,0.377898|C,-2.508221,-0.087858,-1.105|H,-3.171295,0.764841,-1 .04127|H,-2.853316,-0.841378,-1.799112||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0323588|RMSD=5.103e-010|RMSF=1.434e-005|ZeroPoint=0.134494| Thermal=0.1440869|Dipole=-0.296805,-0.5959765,1.3771707|DipoleDeriv=-0 .1729148,0.0028326,-0.0516025,0.1305039,0.2027693,-0.1130724,-0.033666 9,0.0355944,-0.1846341,-0.5174123,0.0093309,0.1340351,-0.042313,-0.545 0247,-0.033718,0.000366,0.1596197,-0.5788591,0.7668687,0.1029968,-0.19 30756,-0.2406391,0.0360393,-0.3478496,-0.2711236,-0.2412689,0.3026767, -0.3734939,-0.0423018,-0.0028375,0.0091166,-0.4642141,0.0992492,0.0172 947,-0.044789,-0.2587875,0.1729909,-0.0098695,0.0337374,-0.0274777,0.0 601062,-0.0355419,0.039817,-0.0177875,0.2865012,0.1752541,0.0291853,-0 .0197123,0.0271506,0.3371219,-0.0330194,-0.0460141,-0.0467413,0.095638 2,0.0130843,0.0000729,0.0150641,0.019281,0.1602713,0.0669997,0.0713826 ,0.1556089,0.1406566,0.1261354,0.0210308,0.0614322,0.0270668,0.166325, 0.1269752,0.035067,0.0328186,0.2199771,-1.0317954,-0.3974267,0.0344226 ,-0.074207,-0.7367902,0.1136053,0.0557381,-0.1107856,-0.5503111,-0.617 6344,0.1783822,-0.1328526,-0.6294387,-0.8192406,0.2918961,0.2773137,0. 4020988,-0.7072414,1.3658764,0.1067926,0.1109487,0.7237943,1.5753091,- 0.2432624,-0.2977478,-0.292528,1.2875541,-0.1691265,-0.0234813,-0.0280 791,0.0282155,0.1300203,0.1203606,-0.1134959,0.0842299,-0.1018648,0.41 93928,-0.0144346,0.0471097,0.0058616,0.0032556,0.0256941,0.2457866,-0. 0688309,0.110854,-0.4949128,0.0883834,0.0403899,0.0564201,-0.4682415,- 0.0562098,-0.0179745,-0.0563226,-0.4434352,0.1363441,0.0683306,0.02752 52,0.0000628,0.2501594,0.0721762,-0.0228354,0.1035731,0.2313585,0.2233 553,-0.1243471,-0.0697741,-0.0242389,0.1682078,-0.0213357,0.0119155,-0 .0781022,0.1348374,-0.4382555,-0.0347216,-0.0574974,0.0208436,-0.38404 88,-0.0196733,0.0107889,-0.0312166,-0.3572169,0.2335324,-0.0028143,0.0 20887,-0.1130895,0.1353929,-0.0949087,-0.0335365,-0.0347754,0.1413461, 0.1827023,0.0420713,0.0298547,0.1030981,0.1926423,0.081673,0.0709374,0 .0496247,0.2309189|Polar=89.1192242,7.4405047,110.0827012,9.8165799,12 .8048157,79.8625487|HyperPolar=11.1222911,31.4237544,-4.6697899,-76.22 33164,-40.1696371,40.7677627,110.513449,44.5118711,-39.1470136,-12.373 7453|PG=C01 [X(C8H8O2S1)]|NImag=0||0.24875162,0.14439344,0.63190195,0. 19163242,0.12075392,0.62427011,-0.05514001,-0.01091392,0.00394666,0.37 603890,-0.01160166,-0.20726021,0.07672979,0.01563042,0.51644411,0.0006 1569,0.04169790,-0.08213405,0.10279472,0.00775801,0.36906458,-0.000465 70,0.00214853,-0.01987423,-0.00865166,-0.00315837,0.00341345,0.4071030 3,-0.00437719,0.01533081,-0.01280505,-0.00021055,-0.00897324,-0.000420 94,-0.00315455,0.46740345,-0.01993451,-0.02092715,-0.05012617,0.003260 32,0.00122653,-0.01312272,0.04872700,0.04920223,0.47223081,-0.12774328 ,-0.12271086,-0.12197273,0.00315579,-0.01911224,0.00224675,-0.06699531 ,0.00996779,-0.03206727,0.24514523,-0.13290624,-0.30411030,-0.23196645 ,-0.01906020,-0.05858458,-0.00713743,0.01495133,-0.07621168,0.05512256 ,0.15859058,0.67832739,-0.11761586,-0.20299981,-0.26540933,-0.00166685 ,-0.01366021,0.01822401,-0.04377971,0.03302209,-0.17726433,0.15925937, 0.12285663,0.57593236,-0.05640914,0.00911664,-0.04848084,0.00724394,0. 00147605,-0.00268709,0.00685772,-0.00215273,-0.00321864,-0.00036658,-0 .00282368,-0.01553455,0.04510614,0.01070700,-0.03832195,0.03011014,0.0 0432773,-0.01524619,0.02734291,-0.00253378,-0.00143876,-0.00020471,-0. 00811081,0.00207061,-0.02143589,-0.00503747,0.05542207,-0.04801390,0.0 3015841,-0.20214462,-0.00480203,0.01325993,-0.01379819,-0.00293812,0.0 0003339,-0.00108212,-0.01349399,-0.00758875,-0.02954556,0.06832915,-0. 03580509,0.24605573,0.00187143,-0.01520805,-0.00169176,0.00603172,-0.0 0169120,-0.00332203,0.00824488,0.00338279,-0.00341185,-0.04396464,-0.0 2422649,0.00805267,-0.00177859,0.00020788,0.00041523,0.03066459,-0.010 09978,-0.03395606,-0.00567676,-0.00198331,-0.00008048,-0.00096586,-0.0 0067957,-0.01329199,0.01398265,-0.02479963,-0.21273176,0.03772509,0.00 007372,0.00012378,-0.00097954,0.03712093,0.25971426,-0.00484310,-0.018 71322,0.00377269,-0.00288634,-0.00143557,0.00003787,-0.00178770,0.0255 6910,-0.01224581,0.00768381,0.03894469,-0.04284269,0.00051359,-0.00070 871,0.00006221,0.00104430,-0.04497910,0.05563774,0.00043968,0.00010606 ,-0.00046001,0.00117564,0.00020819,0.00002653,-0.04740086,-0.03568060, -0.03552422,0.00041042,-0.00325378,-0.01017695,-0.00027119,0.00004309, -0.00002970,0.00020311,0.00006638,-0.00011902,0.07355729,0.00033657,-0 .00087308,0.00137227,0.00018464,0.00044326,0.00005294,-0.03702338,-0.1 1758406,-0.07834674,0.00083743,0.00563320,0.00144100,0.00009255,0.0002 6295,-0.00001566,0.00020731,0.00067927,0.00054661,0.05171223,0.1548462 5,-0.00061037,0.00123253,-0.00240150,-0.00060440,0.00007284,0.00020235 ,-0.03604294,-0.07846132,-0.10462329,-0.01225726,-0.01199969,-0.029413 47,-0.00014680,-0.00030819,-0.00028918,-0.00018117,0.00008079,-0.00042 555,0.04568521,0.09513568,0.13096812,0.00142993,-0.00750410,-0.0017024 2,-0.05469601,-0.03975211,-0.03948086,-0.00018396,-0.00031909,-0.00019 961,0.00063716,-0.00015700,-0.00010440,0.00030766,0.00015285,0.0001002 2,-0.00003924,-0.00002751,-0.00000915,-0.00015504,-0.00003495,0.000072 48,0.07271196,-0.01079137,-0.03377252,-0.01124104,-0.04227331,-0.11314 806,-0.07663946,-0.00010535,0.00013085,-0.00017464,-0.00016919,-0.0024 3333,0.00127134,-0.00011493,-0.00040258,0.00021635,-0.00026279,-0.0003 4196,-0.00018950,0.00000633,-0.00005283,-0.00002781,0.05069382,0.14476 537,0.00095436,0.00147095,0.00692653,-0.04420092,-0.08085373,-0.113158 77,-0.00016269,0.00021672,0.00053149,-0.00014407,0.00168730,-0.0005391 9,0.00032546,0.00069422,0.00063594,0.00012560,0.00006998,0.00020151,0. 00013958,0.00002582,-0.00011730,0.05554700,0.09514526,0.13924316,0.001 15537,-0.01102025,-0.00130880,0.01726525,0.00808759,-0.00629489,-0.151 94867,-0.03448769,0.05785015,-0.00298889,-0.01046225,0.03526305,-0.000 60279,0.00067642,-0.00043530,-0.00082392,0.00055535,0.00149668,-0.0258 6766,-0.01994711,0.00045070,-0.00122103,0.00012958,0.00187917,0.279148 51,0.00090235,-0.00815973,-0.00052205,0.00166536,-0.00027582,-0.018075 19,-0.02899464,-0.05029838,-0.00023933,-0.01231027,-0.00306038,0.02757 205,0.00030527,0.00040285,-0.00071209,0.00067280,-0.00031943,0.0007299 4,-0.02848697,-0.01384233,0.00393541,0.00142258,0.00037349,-0.00027422 ,0.10090835,0.17170047,0.00088617,-0.00113496,-0.00388824,-0.00503216, -0.01221184,-0.01655878,0.07969161,0.01341475,-0.07943282,0.02822605,0 .02001732,-0.03233009,-0.00112322,0.00014713,0.00121120,-0.00162499,-0 .00003367,-0.00129613,-0.00886297,-0.00367463,0.00670912,0.00232785,0. 00037021,-0.00167916,-0.09521925,0.03519912,0.17306267,-0.00121040,-0. 00127058,0.00201491,0.00771911,-0.01108356,0.00822622,-0.00025066,0.00 092892,0.00055285,0.00047727,-0.00002066,0.00043810,-0.00020845,-0.000 32195,0.00010064,0.00005141,-0.00006224,0.00004576,0.00039975,0.000161 65,-0.00034637,-0.00041476,0.00040947,-0.00002940,0.00627563,-0.010326 16,0.00188522,0.02411382,-0.00030681,0.00315410,0.00000169,-0.00749582 ,-0.00316133,0.01117721,0.00474915,-0.00346666,-0.00369250,-0.00053396 ,-0.00127462,0.00012033,-0.00000577,0.00001945,-0.00058474,0.00005471, 0.00069082,-0.00025194,-0.00101074,0.00020480,0.00109966,-0.00156847,- 0.00217516,-0.00059155,-0.01111377,-0.02001694,0.00353313,-0.00619192, 0.36175755,0.00216896,-0.00172689,-0.00219609,0.00473176,0.01655197,-0 .01792521,0.00079992,0.00223812,0.00163544,0.00030305,0.00073072,0.000 78480,0.00000596,0.00033874,0.00027769,-0.00024816,-0.00046191,0.00031 707,0.00075868,-0.00000073,-0.00091030,0.00075397,0.00034005,0.0007516 2,-0.00039019,-0.00486085,-0.00175419,-0.00127983,-0.20153348,0.138854 40,-0.00538081,-0.00671893,0.01098406,-0.07667380,0.00634845,0.0344414 6,-0.03069171,-0.03088666,-0.01083762,0.00008091,-0.00062793,-0.002433 19,0.00030350,0.00038903,0.00049474,-0.00004282,-0.00010026,-0.0003486 2,-0.00444749,-0.00204525,0.00244366,0.00390532,0.00272080,0.00393148, -0.06772802,-0.03690082,-0.01643442,-0.03543657,0.02222495,-0.00643306 ,0.25048761,-0.01089552,-0.00161312,0.01480906,0.00264394,-0.03092955, -0.00094508,-0.03925246,-0.01571962,0.00843751,0.00032355,-0.00203429, -0.00363343,0.00015829,-0.00163641,0.00143983,-0.00009244,-0.00072134, -0.00017384,0.00034935,-0.00051706,-0.00148804,0.00727662,0.00165863,- 0.01207212,-0.03782037,-0.08194708,-0.05050258,0.02821713,-0.33562372, 0.18768947,0.03845555,0.46871817,0.01025859,0.02714650,-0.01628859,0.0 3141397,-0.01580886,-0.04520840,-0.02259530,-0.00817326,0.01566175,-0. 00113380,-0.00176480,-0.00991397,0.00123557,-0.00038563,-0.00120735,0. 00035240,0.00117658,-0.00110993,0.00075307,0.00008048,0.00041533,0.008 08028,-0.00972166,-0.02157523,-0.01027484,-0.03693752,-0.04368937,-0.0 1187976,0.18834538,-0.11957241,-0.02746607,-0.13845001,0.24302414,-0.0 0195328,0.00038227,-0.00333916,-0.02302169,-0.01145478,-0.02705187,-0. 08942883,0.06489196,0.00690230,-0.00692268,0.01686068,-0.01232579,-0.0 0003920,0.00004778,0.00003504,-0.00033123,-0.00005518,-0.00036150,0.00 417117,0.00309688,0.00165821,-0.00203917,0.00113580,-0.00088321,-0.049 58421,0.01261828,0.01613545,-0.00052090,-0.00029197,0.00022351,-0.0018 4917,0.00180841,0.00146377,0.73592232,0.00075028,-0.00062647,0.0008173 4,-0.00501441,0.00454687,-0.00583017,0.06244201,-0.15361175,-0.0115307 5,0.01538721,-0.01737646,0.01783940,-0.00022126,0.00002063,-0.00000008 ,0.00060617,-0.00018680,0.00021286,0.01260578,-0.02652370,-0.00930232, 0.00068315,-0.00012342,0.00001063,0.00973110,0.00571091,-0.00460023,-0 .00001390,-0.00018242,0.00003993,-0.00080620,0.00143412,0.00082789,-0. 09394347,0.43756034,-0.00402278,0.00208301,-0.00422496,-0.02343888,-0. 00929124,-0.01356654,0.00551936,-0.00863511,-0.05459710,-0.01609152,0. 02162680,-0.00629910,0.00082463,-0.00031479,0.00012321,0.00015129,0.00 005508,-0.00199121,0.00765130,-0.01646983,-0.00058657,-0.00138994,0.00 041092,-0.00002376,0.01818856,-0.00583859,-0.00087418,0.00019121,-0.00 045658,0.00050495,-0.00141840,-0.00047696,-0.00156325,0.32388809,0.102 50719,0.44250192,-0.00303561,0.02007403,-0.00916475,-0.17146878,0.0305 1798,-0.06760206,0.01005880,0.00994340,0.00488735,-0.00050709,0.001069 69,-0.00047714,-0.00049042,-0.00081858,0.00026706,-0.00013297,0.000219 07,-0.00014845,-0.00149423,0.00155558,-0.00000603,-0.01831382,-0.00258 525,-0.01693284,-0.00441911,-0.00308391,-0.00153229,-0.00135968,0.0023 4621,-0.00219894,-0.03131180,0.00800208,0.02255254,-0.07862309,-0.0519 4827,-0.03815861,0.50097163,0.02337825,-0.02242661,0.01708585,0.033227 52,-0.06349185,0.02169139,0.00486031,-0.03487660,-0.02068218,0.0017561 5,-0.00680375,0.00018407,-0.00077329,-0.00128622,0.00067760,-0.0006763 7,0.00034898,0.00013091,0.00166447,-0.00142839,-0.00011288,-0.01155845 ,0.00597033,-0.00588016,0.00119350,-0.00005058,-0.00004315,0.00043011, -0.00091519,0.00069753,0.00763211,0.00176233,-0.00687394,-0.04090140,- 0.14046563,-0.06989358,-0.23545405,0.77346836,-0.01120457,0.02167965,- 0.00650090,-0.05211732,0.01159244,-0.07912428,0.00438049,-0.01896534,- 0.00164796,-0.00158033,-0.00027872,-0.00193031,-0.00005753,0.00050464, -0.00018183,0.00039124,0.00002786,-0.00030774,-0.00030641,0.00001349,0 .00026916,-0.02314447,-0.00014862,-0.01102878,-0.00298015,-0.00175411, 0.00034829,-0.00048691,0.00307764,-0.00105817,0.01409661,-0.00396979,0 .00296517,-0.03226466,-0.07877633,-0.13559398,0.08999949,0.19862584,0. 33524377,-0.00208442,-0.00122781,-0.00055169,-0.02969494,0.03437884,-0 .00367538,-0.00193933,-0.00010750,-0.00126684,0.00081410,0.00044326,0. 00053478,0.00015685,0.00032424,0.00000596,0.00000365,-0.00023054,0.000 11374,0.00028713,-0.00025436,-0.00007951,-0.00123369,0.00049046,-0.000 29262,0.00182925,0.00094037,0.00050092,-0.00018258,-0.00040735,0.00107 025,-0.00132143,-0.00045980,-0.00275316,0.01048223,-0.00051391,0.00361 722,-0.16763983,0.20400680,0.04589658,0.43341804,0.00065112,0.00075931 ,0.00041186,0.02935025,-0.01746813,0.00377026,-0.00122161,-0.00109020, -0.00117394,-0.00014989,-0.00015491,-0.00029398,-0.00011788,-0.0000902 9,-0.00010209,-0.00004737,0.00014528,0.00000639,0.00039595,-0.00019512 ,0.00008205,0.00035576,-0.00042962,0.00020175,0.00042507,0.00008874,-0 .00032440,-0.00050975,0.00179202,-0.00050685,-0.00068534,-0.00209460,0 .00234307,-0.00156460,-0.04049339,-0.02815555,0.20660988,-0.46246026,- 0.10019897,-0.23094745,0.69515279,-0.00087775,-0.00007985,0.00009578,- 0.00895479,0.00957837,0.00649359,-0.00190882,-0.00086251,-0.00141401,0 .00034089,0.00018229,0.00045959,0.00013031,-0.00002623,-0.00022333,0.0 0001903,-0.00004387,0.00005761,0.00043304,-0.00025365,-0.00000426,-0.0 0040697,0.00004077,-0.00046533,0.00101582,0.00005834,0.00031028,0.0011 7903,-0.00077213,0.00041997,-0.00129739,0.00054661,-0.00199779,0.00276 800,-0.02664646,-0.00891238,0.04836125,-0.10275604,-0.08469518,0.07092 932,0.17774447,0.28062241,0.00010542,-0.00005990,-0.00001914,-0.001205 95,-0.00057648,0.00131889,0.00024744,0.00005973,0.00016942,-0.00006670 ,-0.00000831,0.00003675,0.00003202,-0.00000790,0.00003635,0.00001873,0 .00000325,-0.00001587,-0.00006963,0.00004526,0.00001539,-0.00046319,0. 00068149,-0.00014107,-0.00044242,-0.00016731,-0.00001798,0.00019260,-0 .00067245,-0.00019772,-0.00003368,0.00120003,0.00026416,0.00159222,0.0 0253903,-0.00321174,0.00758272,0.00933899,0.00611236,-0.06402326,-0.05 199305,-0.04540831,0.06668031,-0.00003925,-0.00022809,-0.00001540,-0.0 0106868,-0.00111498,0.00092290,-0.00016744,-0.00029391,-0.00025013,0.0 0004536,0.00015125,0.00008122,0.00006746,0.00000596,0.00004475,0.00000 246,-0.00006744,0.00002418,0.00004118,-0.00006351,-0.00002836,0.000786 90,-0.00014947,0.00029844,-0.00011607,0.00011929,0.00019528,0.00003126 ,-0.00082892,0.00030131,0.00012936,0.00068389,-0.00071831,0.00306048,- 0.00051635,-0.00326289,-0.00227814,-0.03289161,-0.02469616,-0.04953065 ,-0.11961236,-0.07868261,0.04896821,0.14946476,-0.00042361,0.00025505, -0.00022036,0.00129741,0.00098432,-0.00227256,0.00015746,-0.00001210,- 0.00017697,-0.00006931,0.00013714,-0.00013645,0.00002951,0.00011358,0. 00010867,0.00002008,-0.00005068,0.00000376,-0.00004134,-0.00003058,-0. 00000375,-0.00008951,0.00023839,0.00041613,-0.00002749,0.00024623,0.00 004859,-0.00046744,-0.00010587,0.00013791,0.00097852,-0.00039494,-0.00 012385,-0.00295460,-0.00371583,0.00453911,-0.00103555,-0.01663679,-0.0 0355374,-0.04402924,-0.08042053,-0.11722933,0.05890319,0.10732347,0.12 358246,-0.00049021,0.00049153,-0.00012027,0.00223193,0.00250380,-0.002 35605,0.00011872,-0.00013392,-0.00017512,-0.00014339,-0.00013345,-0.00 005501,0.00001371,0.00002101,-0.00009416,0.00005478,0.00005100,-0.0000 3922,0.00004306,-0.00001184,0.00003939,-0.00004034,-0.00004570,-0.0001 0450,-0.00013549,-0.00028621,-0.00008621,0.00019232,0.00039108,-0.0002 4985,0.00005945,-0.00011879,0.00035643,-0.00098421,0.00022869,0.001774 08,-0.01972961,0.01951575,-0.00600757,-0.17678943,0.04681942,-0.066050 20,-0.01003267,0.00014779,-0.01251098,0.20539338,-0.00020676,0.0004356 8,-0.00010150,0.00284910,-0.00060009,-0.00274668,0.00047946,-0.0000023 7,0.00003332,-0.00018411,0.00003540,-0.00012224,0.00003439,0.00001439, 0.00001492,0.00003771,-0.00003187,-0.00002024,-0.00007855,0.00001188,- 0.00001426,-0.00011169,0.00000616,-0.00007419,-0.00040988,-0.00008186, 0.00012184,-0.00008752,-0.00022754,0.00014352,0.00083804,0.00014554,-0 .00014133,-0.00035949,-0.00153837,0.00087815,0.03112887,-0.01699474,0. 00777992,0.04520266,-0.05121390,0.02529070,-0.00929302,0.00519938,-0.0 0827357,-0.06944887,0.06546523,0.00086173,-0.00053961,0.00028673,-0.00 234847,-0.00312328,0.00401545,0.00003563,-0.00023448,0.00025152,0.0000 3081,-0.00008069,0.00003328,-0.00008918,-0.00011581,0.00003892,-0.0000 6181,0.00005534,-0.00000328,0.00002700,0.00000117,-0.00000641,-0.00004 490,-0.00003098,-0.00004551,-0.00007136,0.00002821,-0.00026664,-0.0001 7544,0.00050469,-0.00033994,-0.00087917,-0.00019026,0.00086460,0.00162 158,0.00125544,-0.00178347,0.00081352,0.00022965,0.00635757,-0.0670103 3,0.02660023,-0.07194332,-0.01806065,-0.00185422,-0.00487017,0.0856938 4,-0.02189539,0.06748252,0.00014101,-0.00005655,0.00003529,-0.00027140 ,-0.00055442,-0.00081103,-0.03218031,0.02055899,-0.01199669,-0.0008423 7,0.00154665,0.00047545,0.00013687,-0.00009177,0.00010952,-0.00006714, -0.00018287,-0.00029159,-0.00065243,0.00048035,-0.00000337,-0.00013366 ,0.00011776,0.00007421,-0.00129795,0.00132222,0.00012227,-0.00021308,- 0.00046968,0.00024185,0.00093764,0.00067047,-0.00023499,-0.45109498,0. 03996356,-0.23938949,-0.01834665,-0.01916884,-0.02699494,-0.00154803,0 .00256405,-0.00037015,0.00001629,0.00013118,0.00034027,-0.00032249,0.0 0011644,-0.00006488,0.66608333,0.00014421,-0.00038927,0.00029878,-0.00 206061,-0.00079514,-0.00189010,0.02522806,-0.00778924,0.01034177,0.001 55758,-0.00143113,0.00007173,-0.00010967,0.00012357,-0.00009238,-0.000 19185,-0.00003464,0.00032453,0.00095673,-0.00090082,-0.00005618,-0.000 31911,0.00009547,-0.00004907,0.00346873,0.00037958,-0.00032290,-0.0005 7825,0.00055601,-0.00013905,0.00023866,-0.00224109,-0.00082026,0.03608 283,-0.06698951,0.01748646,-0.01635640,0.00116610,-0.01282318,-0.00190 442,-0.00235821,-0.00322266,-0.00005984,0.00021299,0.00022729,-0.00010 111,-0.00079277,-0.00049303,-0.09256985,0.36621087,0.00005901,-0.00026 323,0.00014779,-0.00192864,-0.00129633,-0.00080453,-0.00993604,0.00644 711,0.00355042,0.00013081,-0.00009291,0.00022708,0.00004504,0.00002023 ,-0.00000978,0.00005007,-0.00004820,0.00007056,0.00022886,-0.00009007, -0.00003166,-0.00026286,0.00013764,-0.00005637,0.00158393,0.00099987,0 .00032403,0.00010349,-0.00020886,0.00051893,0.00021692,-0.00046118,-0. 00158384,-0.24089635,0.01951623,-0.20533990,-0.02555187,-0.01520648,-0 .02133609,-0.00289525,-0.00013590,-0.00112397,0.00012764,0.00033743,-0 .00006002,-0.00006627,-0.00032655,-0.00031682,0.30320113,0.08144752,0. 38158907,-0.00001649,0.00012390,-0.00000231,0.00037823,0.00003833,0.00 025763,-0.00039919,0.00250861,-0.00419877,-0.00049071,0.00049013,-0.00 003937,0.00002766,-0.00000258,-0.00003834,0.00002210,0.00007365,-0.000 09858,0.00007597,-0.00004515,0.00001933,0.00001170,-0.00003495,-0.0000 4674,0.00125399,-0.00042549,-0.00003589,0.00024720,0.00012132,-0.00005 519,-0.00056373,-0.00016351,-0.00013471,-0.02894673,0.02514719,-0.0081 1821,-0.00214223,-0.00086444,0.00050273,-0.00054781,-0.00003504,-0.000 22297,0.00002560,-0.00005313,-0.00026224,0.00045852,-0.00049652,-0.000 11906,-0.10622890,0.08889724,0.01011540,0.13088997,-0.00005018,0.00017 035,-0.00004062,-0.00010537,-0.00022571,-0.00006914,0.00233249,0.00136 799,-0.00275485,-0.00069540,0.00047174,-0.00006237,0.00007615,-0.00006 352,0.00005969,0.00003983,-0.00006261,-0.00009708,-0.00007383,-0.00013 246,-0.00009807,-0.00001832,0.00004192,0.00000044,0.00022845,-0.000426 98,-0.00001872,0.00003372,-0.00035633,0.00023617,0.00041794,0.00052999 ,-0.00021686,0.01383628,-0.00275732,0.00382043,-0.00063201,-0.00009094 ,0.00163784,-0.00006305,-0.00035760,-0.00037466,0.00024484,0.00015648, 0.00007343,-0.00021018,0.00012745,-0.00013717,0.09037354,-0.15507540,- 0.00630617,-0.11585907,0.17426845,0.00007241,-0.00012144,0.00000798,0. 00022295,0.00001803,-0.00003314,-0.00332642,-0.00345759,0.00378169,0.0 0059157,-0.00039620,0.00010189,-0.00006365,0.00000514,0.00000553,-0.00 002722,-0.00001160,0.00005233,-0.00000740,-0.00008368,-0.00004911,0.00 000012,-0.00000840,0.00001461,-0.00209524,0.00060880,0.00014945,-0.000 07561,0.00010124,-0.00015502,0.00026716,0.00029422,0.00063037,-0.01543 919,0.01189238,0.00246562,0.00071870,0.00145036,-0.00227193,-0.0002970 0,-0.00018475,-0.00050910,-0.00005483,-0.00013286,0.00024377,0.0000177 4,-0.00037969,0.00001408,0.01128778,-0.00756953,-0.03932115,0.00393945 ,0.01344406,0.03265895,0.00003468,-0.00014543,0.00007482,-0.00041567,- 0.00020498,-0.00006106,-0.00209557,-0.00073251,0.00048251,0.00031120,- 0.00027251,0.00014840,-0.00002017,0.00002780,-0.00004803,0.00001430,0. 00005767,0.00005115,-0.00040475,0.00065179,-0.00010617,-0.00006972,-0. 00000255,-0.00003883,0.00013262,0.00022469,0.00019356,0.00012785,0.000 18153,-0.00000511,-0.00029380,-0.00030270,-0.00025741,-0.01682820,-0.0 1762321,-0.02656581,0.00040134,0.00239273,-0.00423380,0.00001351,0.000 10037,0.00032040,-0.00015565,-0.00015807,0.00018463,0.00010206,-0.0000 1014,-0.00015897,-0.05411589,-0.04232227,-0.03432525,0.00594497,0.0101 2416,0.00426844,0.06731724,0.00001163,-0.00001534,-0.00002155,0.000307 20,-0.00007886,0.00030653,-0.00090061,0.00041636,0.00162990,0.00031063 ,-0.00048231,0.00002328,-0.00004375,0.00001969,-0.00002455,0.00006394, 0.00012384,0.00008000,0.00042898,0.00003157,0.00025817,-0.00000088,-0. 00001327,-0.00002638,-0.00002585,-0.00029526,-0.00013099,0.00025410,0. 00005394,-0.00007787,-0.00062411,0.00014522,0.00009171,-0.00525042,0.0 0211760,-0.00607344,0.00168939,0.00146676,-0.00332736,-0.00014004,0.00 008002,0.00027860,-0.00024246,-0.00022731,0.00004169,0.00032043,0.0000 4270,0.00002040,-0.04475154,-0.12994746,-0.08446945,0.00057957,-0.0175 8540,-0.01546830,0.04801364,0.14414765,0.00003702,0.00002810,0.0000272 7,0.00031418,-0.00009159,-0.00033176,-0.00037313,0.00188431,-0.0019098 2,-0.00000306,0.00000050,-0.00013883,-0.00003753,0.00002823,-0.0000372 1,-0.00005274,0.00007771,0.00000884,-0.00017526,0.00029613,0.00029815, -0.00004673,0.00001137,-0.00003167,0.00136947,-0.00016405,-0.00039418, 0.00000309,0.00023673,-0.00029165,-0.00030715,-0.00045847,0.00027455,- 0.01917959,-0.01451685,-0.01477877,-0.00479156,-0.00268764,0.00404633, 0.00018216,0.00033691,0.00005888,0.00014306,0.00011167,-0.00043278,0.0 0003391,-0.00016667,0.00023100,-0.03573044,-0.08271991,-0.11644381,-0. 00146222,-0.00909635,0.00221329,0.06007629,0.10688947,0.12763260||0.00 000331,0.00003124,0.00002590,0.00001639,-0.00000461,-0.00004016,-0.000 03330,-0.00000096,-0.00000295,-0.00001529,-0.00000476,-0.00003284,0.00 000043,-0.00000512,0.00000860,-0.00000431,-0.00001519,0.00000495,0.000 01155,0.00000097,0.00000088,0.00001790,0.00000060,-0.00000219,0.000022 46,0.00000039,0.00002250,-0.00000463,0.00003533,-0.00000021,-0.0000281 3,-0.00002315,0.00000778,0.00000940,-0.00000772,0.00000061,-0.00001407 ,0.00000511,-0.00000026,0.00000796,-0.00002051,0.00000398,-0.00000128, 0.00000077,-0.00000140,-0.00000198,0.00000377,-0.00000240,0.00001568,0 .00000175,0.00000693,-0.00000123,0.00000266,-0.00000093,-0.00000085,-0 .00000057,0.00000122|||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 09:52:09 2017.