Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9924. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleproduct.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 0.69866 -0.70958 -0.00023 C 0.69867 0.70959 -0.00027 C 1.90362 1.40898 0.00009 C 3.11231 0.69788 0.00024 C 3.1123 -0.6979 0.00003 C 1.9036 -1.40898 -0.00016 C -0.64759 -1.34953 0.00001 C -0.64756 1.34954 -0.00081 H 1.90897 2.49739 0.00025 H 4.05583 1.24249 0.00054 H 4.05582 -1.24253 0.00002 H 1.90894 -2.4974 -0.00024 H -0.78139 -2.01905 -0.87503 H -0.78107 2.01814 -0.87661 S -1.8075 0.00001 0.00009 O -2.5425 0.00034 1.2459 O -2.5436 -0.00035 -1.24502 H -0.78129 2.01967 0.87379 H -0.78102 -2.01874 0.87536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 estimate D2E/DX2 ! ! R2 R(1,6) 1.3932 estimate D2E/DX2 ! ! R3 R(1,7) 1.4906 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,8) 1.4906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4024 estimate D2E/DX2 ! ! R7 R(3,9) 1.0884 estimate D2E/DX2 ! ! R8 R(4,5) 1.3958 estimate D2E/DX2 ! ! R9 R(4,10) 1.0894 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,11) 1.0894 estimate D2E/DX2 ! ! R12 R(6,12) 1.0884 estimate D2E/DX2 ! ! R13 R(7,13) 1.1099 estimate D2E/DX2 ! ! R14 R(7,15) 1.7795 estimate D2E/DX2 ! ! R15 R(7,19) 1.1099 estimate D2E/DX2 ! ! R16 R(8,14) 1.1099 estimate D2E/DX2 ! ! R17 R(8,15) 1.7795 estimate D2E/DX2 ! ! R18 R(8,18) 1.1099 estimate D2E/DX2 ! ! R19 R(15,16) 1.4465 estimate D2E/DX2 ! ! R20 R(15,17) 1.4464 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1324 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.4245 estimate D2E/DX2 ! ! A3 A(6,1,7) 124.4431 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1324 estimate D2E/DX2 ! ! A5 A(1,2,8) 115.4244 estimate D2E/DX2 ! ! A6 A(3,2,8) 124.4432 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3989 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.4141 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.187 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4687 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.5368 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9945 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4686 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9945 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5369 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.399 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.4139 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.1871 estimate D2E/DX2 ! ! A19 A(1,7,13) 111.5755 estimate D2E/DX2 ! ! A20 A(1,7,15) 105.2547 estimate D2E/DX2 ! ! A21 A(1,7,19) 111.5651 estimate D2E/DX2 ! ! A22 A(13,7,15) 112.2677 estimate D2E/DX2 ! ! A23 A(13,7,19) 104.0979 estimate D2E/DX2 ! ! A24 A(15,7,19) 112.2634 estimate D2E/DX2 ! ! A25 A(2,8,14) 111.565 estimate D2E/DX2 ! ! A26 A(2,8,15) 105.2549 estimate D2E/DX2 ! ! A27 A(2,8,18) 111.5767 estimate D2E/DX2 ! ! A28 A(14,8,15) 112.2613 estimate D2E/DX2 ! ! A29 A(14,8,18) 104.0983 estimate D2E/DX2 ! ! A30 A(15,8,18) 112.268 estimate D2E/DX2 ! ! A31 A(7,15,8) 98.6415 estimate D2E/DX2 ! ! A32 A(7,15,16) 109.3551 estimate D2E/DX2 ! ! A33 A(7,15,17) 109.3591 estimate D2E/DX2 ! ! A34 A(8,15,16) 109.359 estimate D2E/DX2 ! ! A35 A(8,15,17) 109.3581 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8692 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0159 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.98 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9726 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0314 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0079 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9931 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9796 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0194 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 122.0217 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0021 estimate D2E/DX2 ! ! D11 D(2,1,7,19) -122.0064 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -57.9903 estimate D2E/DX2 ! ! D13 D(6,1,7,15) 179.9901 estimate D2E/DX2 ! ! D14 D(6,1,7,19) 57.9816 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0116 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.9882 estimate D2E/DX2 ! ! D17 D(8,2,3,4) -179.9839 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0162 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -121.9622 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0438 estimate D2E/DX2 ! ! D21 D(1,2,8,18) 122.0646 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 58.0336 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.9604 estimate D2E/DX2 ! ! D24 D(3,2,8,18) -57.9396 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0005 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -179.9997 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 0.0009 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0086 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9915 estimate D2E/DX2 ! ! D31 D(10,4,5,6) 179.9908 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0091 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0043 estimate D2E/DX2 ! ! D34 D(4,5,6,12) -179.9947 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9958 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0052 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0212 estimate D2E/DX2 ! ! D38 D(1,7,15,16) -114.106 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 114.1486 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -121.549 estimate D2E/DX2 ! ! D41 D(13,7,15,16) 124.3239 estimate D2E/DX2 ! ! D42 D(13,7,15,17) -7.4216 estimate D2E/DX2 ! ! D43 D(19,7,15,8) 121.5763 estimate D2E/DX2 ! ! D44 D(19,7,15,16) 7.4492 estimate D2E/DX2 ! ! D45 D(19,7,15,17) -124.2963 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.0366 estimate D2E/DX2 ! ! D47 D(2,8,15,16) 114.0875 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -114.1649 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 121.5172 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -124.3587 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 7.389 estimate D2E/DX2 ! ! D52 D(18,8,15,7) -121.6087 estimate D2E/DX2 ! ! D53 D(18,8,15,16) -7.4846 estimate D2E/DX2 ! ! D54 D(18,8,15,17) 124.2631 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 0.698661 -0.709584 -0.000227 2 6 0 0.698669 0.709591 -0.000273 3 6 0 1.903617 1.408976 0.000085 4 6 0 3.112312 0.697880 0.000242 5 6 0 3.112303 -0.697901 0.000031 6 6 0 1.903598 -1.408981 -0.000159 7 6 0 -0.647587 -1.349525 0.000012 8 6 0 -0.647559 1.349539 -0.000814 9 1 0 1.908974 2.497390 0.000245 10 1 0 4.055834 1.242494 0.000540 11 1 0 4.055819 -1.242527 0.000015 12 1 0 1.908939 -2.497397 -0.000236 13 1 0 -0.781386 -2.019048 -0.875033 14 1 0 -0.781074 2.018144 -0.876612 15 16 0 -1.807504 0.000010 0.000094 16 8 0 -2.542501 0.000336 1.245898 17 8 0 -2.543602 -0.000350 -1.245018 18 1 0 -0.781290 2.019669 0.873793 19 1 0 -0.781019 -2.018744 0.875362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419175 0.000000 3 C 2.437256 1.393212 0.000000 4 C 2.794041 2.413671 1.402356 0.000000 5 C 2.413670 2.794041 2.428961 1.395781 0.000000 6 C 1.393208 2.437253 2.817957 2.428961 1.402356 7 C 1.490607 2.460155 3.757389 4.281204 3.815939 8 C 2.460141 1.490592 2.551868 3.815926 4.281188 9 H 3.427760 2.158950 1.088427 2.164777 3.414365 10 H 3.883455 3.399197 2.158646 1.089421 2.157634 11 H 3.399197 3.883455 3.415032 2.157634 1.089422 12 H 2.158946 3.427758 3.906377 3.414367 2.164780 13 H 2.161139 3.225095 4.441444 4.827907 4.203805 14 H 3.224619 2.161000 2.889161 4.203620 4.827400 15 S 2.604686 2.604690 3.969585 4.969066 4.969062 16 O 3.544283 3.544174 4.827451 5.832250 5.832369 17 O 3.544684 3.544817 4.828482 5.833315 5.833180 18 H 3.225366 2.161151 2.888778 4.203612 4.827910 19 H 2.161020 3.224907 4.441018 4.827412 4.203426 6 7 8 9 10 6 C 0.000000 7 C 2.551878 0.000000 8 C 3.757371 2.699064 0.000000 9 H 3.906375 4.618957 2.802396 0.000000 10 H 3.415031 5.370357 4.704611 2.486719 0.000000 11 H 2.158648 4.704623 5.370342 4.312299 2.485021 12 H 1.088429 2.802398 4.618939 4.994787 4.312301 13 H 2.889070 1.109895 3.482750 5.329387 5.899405 14 H 4.440813 3.482454 1.109901 2.869654 4.976616 15 S 3.969576 1.779509 1.779523 4.477624 5.993538 16 O 4.827694 2.639139 2.639213 5.253814 6.828755 17 O 4.828199 2.639175 2.639171 5.254980 6.829980 18 H 4.441628 3.483222 1.109908 2.868593 4.976378 19 H 2.888861 1.109908 3.482934 5.328917 5.898825 11 12 13 14 15 11 H 0.000000 12 H 2.486723 0.000000 13 H 4.976670 2.869135 0.000000 14 H 5.898812 5.328632 4.037192 0.000000 15 S 5.993534 4.477610 2.428036 2.427970 0.000000 16 O 6.828965 5.254221 3.417278 3.417488 1.446461 17 O 6.829749 5.254507 2.705076 2.704911 1.446425 18 H 5.899410 5.329648 4.401094 1.750406 2.428063 19 H 4.976319 2.869086 1.750395 4.400668 2.427990 16 17 18 19 16 O 0.000000 17 O 2.490916 0.000000 18 H 2.705186 3.416955 0.000000 19 H 2.704958 3.417108 4.038413 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 0.698661 -0.709584 -0.000227 2 6 0 0.698669 0.709591 -0.000273 3 6 0 1.903617 1.408976 0.000085 4 6 0 3.112312 0.697880 0.000242 5 6 0 3.112303 -0.697901 0.000031 6 6 0 1.903598 -1.408981 -0.000159 7 6 0 -0.647587 -1.349525 0.000012 8 6 0 -0.647559 1.349539 -0.000814 9 1 0 1.908974 2.497390 0.000245 10 1 0 4.055834 1.242494 0.000540 11 1 0 4.055819 -1.242527 0.000015 12 1 0 1.908939 -2.497397 -0.000236 13 1 0 -0.781386 -2.019048 -0.875033 14 1 0 -0.781074 2.018144 -0.876612 15 16 0 -1.807504 0.000010 0.000094 16 8 0 -2.542501 0.000336 1.245898 17 8 0 -2.543602 -0.000350 -1.245018 18 1 0 -0.781290 2.019669 0.873793 19 1 0 -0.781019 -2.018744 0.875362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274918 0.6758336 0.5999845 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9532856575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645177966 A.U. after 20 cycles NFock= 19 Conv=0.26D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17793 -1.11935 -1.04470 -1.03175 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59575 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37287 -0.36103 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02409 0.07691 0.09666 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13358 0.13874 0.14558 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18792 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956985 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169643 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137212 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169644 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797093 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842471 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848853 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772881 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555595 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924191 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924180 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772882 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772875 Mulliken charges: 1 1 C 0.043014 2 C 0.043015 3 C -0.169643 4 C -0.137212 5 C -0.137211 6 C -0.169644 7 C -0.797093 8 C -0.797088 9 H 0.157529 10 H 0.151147 11 H 0.151147 12 H 0.157529 13 H 0.227115 14 H 0.227119 15 S 2.444405 16 O -0.924191 17 O -0.924180 18 H 0.227118 19 H 0.227125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043014 2 C 0.043015 3 C -0.012114 4 C 0.013935 5 C 0.013936 6 C -0.012115 7 C -0.342853 8 C -0.342851 15 S 2.444405 16 O -0.924191 17 O -0.924180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5827 Y= 0.0001 Z= -0.0026 Tot= 5.5827 N-N= 3.409532856575D+02 E-N=-6.097484750409D+02 KE=-3.445633126819D+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 -0.000027692 -0.000020820 0.000005999 2 6 -0.000019578 0.000018438 -0.000001413 3 6 0.000009476 -0.000007982 -0.000003396 4 6 -0.000006189 0.000011202 0.000001451 5 6 -0.000006141 -0.000011556 -0.000002413 6 6 0.000011617 0.000005357 0.000000549 7 6 0.000039176 0.000039969 -0.000001577 8 6 0.000023012 -0.000037641 0.000005726 9 1 -0.000002110 -0.000001182 -0.000002463 10 1 0.000000058 -0.000001933 -0.000001554 11 1 -0.000000391 0.000002037 0.000002353 12 1 -0.000001668 0.000001914 0.000000929 13 1 -0.000002139 -0.000008484 -0.000008402 14 1 -0.000005747 0.000018659 -0.000007998 15 16 -0.000002240 -0.000002483 0.000032066 16 8 0.000005464 0.000003662 -0.000018311 17 8 -0.000006884 0.000001717 -0.000011473 18 1 -0.000001328 0.000003158 0.000003665 19 1 -0.000006695 -0.000014033 0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039969 RMS 0.000013430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028852 RMS 0.000005317 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 --- 0.00701 0.01195 0.01426 0.01624 0.02084 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03177 0.04768 0.05814 0.05989 0.06470 Eigenvalues --- 0.08107 0.08576 0.08615 0.09200 0.09344 Eigenvalues --- 0.10601 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23238 0.24062 Eigenvalues --- 0.24654 0.27398 0.27475 0.32149 0.32610 Eigenvalues --- 0.32610 0.32610 0.32611 0.33075 0.34880 Eigenvalues --- 0.34880 0.34995 0.34995 0.38735 0.41786 Eigenvalues --- 0.44110 0.45683 0.46111 0.46647 0.97537 Eigenvalues --- 0.97554 RFO step: Lambda=-2.18771814D-08 EMin= 7.00875944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014945 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 0.00000 0.00000 0.00001 0.00001 2.68186 R2 2.63278 0.00000 0.00000 0.00000 0.00000 2.63279 R3 2.81684 -0.00003 0.00000 -0.00009 -0.00009 2.81675 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.81681 -0.00002 0.00000 -0.00006 -0.00006 2.81675 R6 2.65007 -0.00001 0.00000 -0.00002 -0.00002 2.65005 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63764 0.00000 0.00000 0.00001 0.00001 2.63765 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65007 -0.00001 0.00000 -0.00002 -0.00002 2.65005 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R12 2.05683 0.00000 0.00000 -0.00001 -0.00001 2.05683 R13 2.09740 0.00001 0.00000 0.00004 0.00004 2.09743 R14 3.36278 0.00000 0.00000 0.00000 0.00000 3.36279 R15 2.09742 0.00001 0.00000 0.00004 0.00004 2.09747 R16 2.09741 0.00002 0.00000 0.00006 0.00006 2.09747 R17 3.36281 -0.00001 0.00000 -0.00002 -0.00002 3.36279 R18 2.09742 0.00000 0.00000 0.00002 0.00002 2.09744 R19 2.73341 -0.00002 0.00000 -0.00002 -0.00002 2.73340 R20 2.73335 0.00001 0.00000 0.00001 0.00001 2.73336 A1 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09670 A2 2.01454 0.00000 0.00000 -0.00001 -0.00001 2.01453 A3 2.17194 0.00000 0.00000 0.00001 0.00001 2.17195 A4 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09670 A5 2.01454 0.00000 0.00000 0.00000 0.00000 2.01453 A6 2.17194 0.00000 0.00000 0.00001 0.00001 2.17196 A7 2.08390 0.00000 0.00000 0.00001 0.00001 2.08392 A8 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A9 2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 A10 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A11 2.08631 0.00000 0.00000 0.00001 0.00001 2.08632 A12 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A15 2.08631 0.00000 0.00000 0.00001 0.00001 2.08632 A16 2.08391 0.00000 0.00000 0.00001 0.00001 2.08391 A17 2.10162 0.00000 0.00000 -0.00001 -0.00001 2.10160 A18 2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 A19 1.94736 0.00000 0.00000 -0.00002 -0.00002 1.94734 A20 1.83704 0.00000 0.00000 0.00002 0.00002 1.83706 A21 1.94718 0.00000 0.00000 0.00006 0.00006 1.94724 A22 1.95944 0.00000 0.00000 -0.00002 -0.00002 1.95942 A23 1.81685 0.00000 0.00000 -0.00005 -0.00005 1.81680 A24 1.95937 0.00000 0.00000 0.00000 0.00000 1.95937 A25 1.94718 0.00000 0.00000 0.00005 0.00005 1.94722 A26 1.83705 0.00000 0.00000 0.00002 0.00002 1.83706 A27 1.94738 0.00000 0.00000 -0.00001 -0.00001 1.94738 A28 1.95933 0.00000 0.00000 0.00001 0.00001 1.95934 A29 1.81686 0.00000 0.00000 -0.00005 -0.00005 1.81680 A30 1.95945 0.00000 0.00000 -0.00001 -0.00001 1.95943 A31 1.72162 -0.00001 0.00000 -0.00003 -0.00003 1.72159 A32 1.90861 0.00000 0.00000 0.00004 0.00004 1.90865 A33 1.90868 0.00000 0.00000 0.00001 0.00001 1.90869 A34 1.90867 0.00000 0.00000 0.00000 0.00000 1.90868 A35 1.90866 0.00000 0.00000 -0.00002 -0.00002 1.90864 A36 2.07466 0.00000 0.00000 -0.00001 -0.00001 2.07464 D1 -0.00028 0.00000 0.00000 0.00011 0.00011 -0.00017 D2 3.14124 0.00000 0.00000 0.00014 0.00014 3.14139 D3 3.14111 0.00000 0.00000 0.00023 0.00023 3.14135 D4 -0.00055 0.00000 0.00000 0.00027 0.00027 -0.00028 D5 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D6 -3.14147 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D7 -3.14124 0.00000 0.00000 -0.00018 -0.00018 -3.14142 D8 0.00034 0.00000 0.00000 -0.00016 -0.00016 0.00018 D9 2.12968 0.00000 0.00000 -0.00016 -0.00016 2.12952 D10 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00011 D11 -2.12941 0.00000 0.00000 -0.00020 -0.00020 -2.12961 D12 -1.01212 0.00000 0.00000 -0.00003 -0.00003 -1.01216 D13 3.14142 0.00000 0.00000 -0.00002 -0.00002 3.14140 D14 1.01197 0.00000 0.00000 -0.00007 -0.00007 1.01190 D15 0.00020 0.00000 0.00000 -0.00009 -0.00009 0.00012 D16 -3.14139 0.00000 0.00000 -0.00008 -0.00008 -3.14147 D17 -3.14131 0.00000 0.00000 -0.00012 -0.00012 -3.14144 D18 0.00028 0.00000 0.00000 -0.00012 -0.00012 0.00016 D19 -2.12864 0.00000 0.00000 -0.00029 -0.00029 -2.12894 D20 0.00076 0.00000 0.00000 -0.00024 -0.00024 0.00052 D21 2.13043 0.00000 0.00000 -0.00025 -0.00025 2.13018 D22 1.01288 0.00000 0.00000 -0.00026 -0.00026 1.01262 D23 -3.14090 0.00000 0.00000 -0.00021 -0.00021 -3.14111 D24 -1.01124 0.00000 0.00000 -0.00022 -0.00022 -1.01145 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D30 3.14144 0.00000 0.00000 0.00006 0.00006 3.14150 D31 3.14143 0.00000 0.00000 0.00007 0.00007 3.14150 D32 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D33 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D34 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D35 -3.14152 0.00000 0.00000 -0.00003 -0.00003 -3.14155 D36 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D37 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D38 -1.99152 0.00000 0.00000 0.00000 0.00000 -1.99153 D39 1.99227 0.00000 0.00000 -0.00003 -0.00003 1.99224 D40 -2.12143 0.00000 0.00000 0.00002 0.00002 -2.12141 D41 2.16986 0.00000 0.00000 0.00001 0.00001 2.16987 D42 -0.12953 0.00000 0.00000 -0.00001 -0.00001 -0.12954 D43 2.12191 0.00000 0.00000 0.00009 0.00009 2.12200 D44 0.13001 0.00000 0.00000 0.00009 0.00009 0.13010 D45 -2.16938 0.00000 0.00000 0.00006 0.00006 -2.16932 D46 -0.00064 0.00000 0.00000 0.00013 0.00013 -0.00051 D47 1.99120 0.00000 0.00000 0.00017 0.00017 1.99137 D48 -1.99255 0.00000 0.00000 0.00014 0.00014 -1.99242 D49 2.12088 0.00000 0.00000 0.00020 0.00020 2.12108 D50 -2.17047 0.00001 0.00000 0.00024 0.00024 -2.17023 D51 0.12896 0.00000 0.00000 0.00021 0.00021 0.12917 D52 -2.12247 0.00000 0.00000 0.00014 0.00014 -2.12234 D53 -0.13063 0.00000 0.00000 0.00017 0.00017 -0.13046 D54 2.16880 0.00000 0.00000 0.00014 0.00014 2.16894 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.093857D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,19) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4465 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1324 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4245 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4431 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1324 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4244 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4432 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3989 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4141 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.187 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4687 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5368 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9945 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4686 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9945 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5369 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.399 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4139 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1871 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5755 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2547 -DE/DX = 0.0 ! ! A21 A(1,7,19) 111.5651 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2677 -DE/DX = 0.0 ! ! A23 A(13,7,19) 104.0979 -DE/DX = 0.0 ! ! A24 A(15,7,19) 112.2634 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.565 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.2549 -DE/DX = 0.0 ! ! A27 A(2,8,18) 111.5767 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2613 -DE/DX = 0.0 ! ! A29 A(14,8,18) 104.0983 -DE/DX = 0.0 ! ! A30 A(15,8,18) 112.268 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6415 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3551 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3591 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.359 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3581 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8692 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0159 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.98 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9726 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0314 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0079 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9931 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9796 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0194 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0217 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0021 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -122.0064 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9903 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 179.9901 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 57.9816 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0116 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9882 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9839 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0162 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -121.9622 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0438 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 122.0646 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 58.0336 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -179.9604 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -57.9396 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0005 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.9989 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.9997 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0009 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0086 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.9915 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.9908 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0091 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0043 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9947 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9958 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0052 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 0.0212 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -114.106 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 114.1486 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.549 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 124.3239 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) -7.4216 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 121.5763 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 7.4492 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -124.2963 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -0.0366 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 114.0875 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -114.1649 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5172 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -124.3587 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) 7.389 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -121.6087 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -7.4846 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 124.2631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698661 -0.709584 -0.000227 2 6 0 0.698669 0.709591 -0.000273 3 6 0 1.903617 1.408976 0.000085 4 6 0 3.112312 0.697880 0.000242 5 6 0 3.112303 -0.697901 0.000031 6 6 0 1.903598 -1.408981 -0.000159 7 6 0 -0.647587 -1.349525 0.000012 8 6 0 -0.647559 1.349539 -0.000814 9 1 0 1.908974 2.497390 0.000245 10 1 0 4.055834 1.242494 0.000540 11 1 0 4.055819 -1.242527 0.000015 12 1 0 1.908939 -2.497397 -0.000236 13 1 0 -0.781386 -2.019048 -0.875033 14 1 0 -0.781074 2.018144 -0.876612 15 16 0 -1.807504 0.000010 0.000094 16 8 0 -2.542501 0.000336 1.245898 17 8 0 -2.543602 -0.000350 -1.245018 18 1 0 -0.781290 2.019669 0.873793 19 1 0 -0.781019 -2.018744 0.875362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419175 0.000000 3 C 2.437256 1.393212 0.000000 4 C 2.794041 2.413671 1.402356 0.000000 5 C 2.413670 2.794041 2.428961 1.395781 0.000000 6 C 1.393208 2.437253 2.817957 2.428961 1.402356 7 C 1.490607 2.460155 3.757389 4.281204 3.815939 8 C 2.460141 1.490592 2.551868 3.815926 4.281188 9 H 3.427760 2.158950 1.088427 2.164777 3.414365 10 H 3.883455 3.399197 2.158646 1.089421 2.157634 11 H 3.399197 3.883455 3.415032 2.157634 1.089422 12 H 2.158946 3.427758 3.906377 3.414367 2.164780 13 H 2.161139 3.225095 4.441444 4.827907 4.203805 14 H 3.224619 2.161000 2.889161 4.203620 4.827400 15 S 2.604686 2.604690 3.969585 4.969066 4.969062 16 O 3.544283 3.544174 4.827451 5.832250 5.832369 17 O 3.544684 3.544817 4.828482 5.833315 5.833180 18 H 3.225366 2.161151 2.888778 4.203612 4.827910 19 H 2.161020 3.224907 4.441018 4.827412 4.203426 6 7 8 9 10 6 C 0.000000 7 C 2.551878 0.000000 8 C 3.757371 2.699064 0.000000 9 H 3.906375 4.618957 2.802396 0.000000 10 H 3.415031 5.370357 4.704611 2.486719 0.000000 11 H 2.158648 4.704623 5.370342 4.312299 2.485021 12 H 1.088429 2.802398 4.618939 4.994787 4.312301 13 H 2.889070 1.109895 3.482750 5.329387 5.899405 14 H 4.440813 3.482454 1.109901 2.869654 4.976616 15 S 3.969576 1.779509 1.779523 4.477624 5.993538 16 O 4.827694 2.639139 2.639213 5.253814 6.828755 17 O 4.828199 2.639175 2.639171 5.254980 6.829980 18 H 4.441628 3.483222 1.109908 2.868593 4.976378 19 H 2.888861 1.109908 3.482934 5.328917 5.898825 11 12 13 14 15 11 H 0.000000 12 H 2.486723 0.000000 13 H 4.976670 2.869135 0.000000 14 H 5.898812 5.328632 4.037192 0.000000 15 S 5.993534 4.477610 2.428036 2.427970 0.000000 16 O 6.828965 5.254221 3.417278 3.417488 1.446461 17 O 6.829749 5.254507 2.705076 2.704911 1.446425 18 H 5.899410 5.329648 4.401094 1.750406 2.428063 19 H 4.976319 2.869086 1.750395 4.400668 2.427990 16 17 18 19 16 O 0.000000 17 O 2.490916 0.000000 18 H 2.705186 3.416955 0.000000 19 H 2.704958 3.417108 4.038413 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 0.698661 -0.709584 -0.000227 2 6 0 0.698669 0.709591 -0.000273 3 6 0 1.903617 1.408976 0.000085 4 6 0 3.112312 0.697880 0.000242 5 6 0 3.112303 -0.697901 0.000031 6 6 0 1.903598 -1.408981 -0.000159 7 6 0 -0.647587 -1.349525 0.000012 8 6 0 -0.647559 1.349539 -0.000814 9 1 0 1.908974 2.497390 0.000245 10 1 0 4.055834 1.242494 0.000540 11 1 0 4.055819 -1.242527 0.000015 12 1 0 1.908939 -2.497397 -0.000236 13 1 0 -0.781386 -2.019048 -0.875033 14 1 0 -0.781074 2.018144 -0.876612 15 16 0 -1.807504 0.000010 0.000094 16 8 0 -2.542501 0.000336 1.245898 17 8 0 -2.543602 -0.000350 -1.245018 18 1 0 -0.781290 2.019669 0.873793 19 1 0 -0.781019 -2.018744 0.875362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274918 0.6758336 0.5999845 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.698661,-0.709584,-0.000227|C,0.698669,0.709591, -0.000273|C,1.903617,1.408976,0.000085|C,3.112312,0.69788,0.000242|C,3 .112303,-0.697901,0.000031|C,1.903598,-1.408981,-0.000159|C,-0.647587, -1.349525,0.000012|C,-0.647559,1.349539,-0.000814|H,1.908974,2.49739,0 .000245|H,4.055834,1.242494,0.00054|H,4.055819,-1.242527,0.000015|H,1. 908939,-2.497397,-0.000236|H,-0.781386,-2.019048,-0.875033|H,-0.781074 ,2.018144,-0.876612|S,-1.807504,0.00001,0.000094|O,-2.542501,0.000336, 1.245898|O,-2.543602,-0.00035,-1.245018|H,-0.78129,2.019669,0.873793|H ,-0.781019,-2.018744,0.875362||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.1016452|RMSD=2.589e-009|RMSF=1.343e-005|Dipole=2.1963898,0.0000543,- 0.0010256|PG=C01 [X(C8H8O2S1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:54:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.698661,-0.709584,-0.000227 C,0,0.698669,0.709591,-0.000273 C,0,1.903617,1.408976,0.000085 C,0,3.112312,0.69788,0.000242 C,0,3.112303,-0.697901,0.000031 C,0,1.903598,-1.408981,-0.000159 C,0,-0.647587,-1.349525,0.000012 C,0,-0.647559,1.349539,-0.000814 H,0,1.908974,2.49739,0.000245 H,0,4.055834,1.242494,0.00054 H,0,4.055819,-1.242527,0.000015 H,0,1.908939,-2.497397,-0.000236 H,0,-0.781386,-2.019048,-0.875033 H,0,-0.781074,2.018144,-0.876612 S,0,-1.807504,0.00001,0.000094 O,0,-2.542501,0.000336,1.245898 O,0,-2.543602,-0.00035,-1.245018 H,0,-0.78129,2.019669,0.873793 H,0,-0.781019,-2.018744,0.875362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4465 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1324 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4245 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4431 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1324 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4244 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4432 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3989 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4141 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.187 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4687 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5368 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9945 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4686 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9945 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5369 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.399 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4139 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1871 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5755 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2547 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 111.5651 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2677 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 104.0979 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 112.2634 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.565 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.2549 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 111.5767 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2613 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 104.0983 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 112.268 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6415 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3551 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3591 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.359 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3581 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8692 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0159 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.98 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9726 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0314 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0079 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9931 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9796 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0194 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0217 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0021 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -122.0064 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9903 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9901 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 57.9816 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0116 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9882 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9839 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0162 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -121.9622 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0438 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 122.0646 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 58.0336 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9604 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -57.9396 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9989 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9997 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0009 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0086 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9915 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.9908 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0091 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0043 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9947 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9958 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0052 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0212 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -114.106 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 114.1486 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.549 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 124.3239 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -7.4216 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.5763 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 7.4492 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -124.2963 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0366 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 114.0875 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -114.1649 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5172 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -124.3587 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 7.389 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.6087 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -7.4846 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 124.2631 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 0.698661 -0.709584 -0.000227 2 6 0 0.698669 0.709591 -0.000273 3 6 0 1.903617 1.408976 0.000085 4 6 0 3.112312 0.697880 0.000242 5 6 0 3.112303 -0.697901 0.000031 6 6 0 1.903598 -1.408981 -0.000159 7 6 0 -0.647587 -1.349525 0.000012 8 6 0 -0.647559 1.349539 -0.000814 9 1 0 1.908974 2.497390 0.000245 10 1 0 4.055834 1.242494 0.000540 11 1 0 4.055819 -1.242527 0.000015 12 1 0 1.908939 -2.497397 -0.000236 13 1 0 -0.781386 -2.019048 -0.875033 14 1 0 -0.781074 2.018144 -0.876612 15 16 0 -1.807504 0.000010 0.000094 16 8 0 -2.542501 0.000336 1.245898 17 8 0 -2.543602 -0.000350 -1.245018 18 1 0 -0.781290 2.019669 0.873793 19 1 0 -0.781019 -2.018744 0.875362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419175 0.000000 3 C 2.437256 1.393212 0.000000 4 C 2.794041 2.413671 1.402356 0.000000 5 C 2.413670 2.794041 2.428961 1.395781 0.000000 6 C 1.393208 2.437253 2.817957 2.428961 1.402356 7 C 1.490607 2.460155 3.757389 4.281204 3.815939 8 C 2.460141 1.490592 2.551868 3.815926 4.281188 9 H 3.427760 2.158950 1.088427 2.164777 3.414365 10 H 3.883455 3.399197 2.158646 1.089421 2.157634 11 H 3.399197 3.883455 3.415032 2.157634 1.089422 12 H 2.158946 3.427758 3.906377 3.414367 2.164780 13 H 2.161139 3.225095 4.441444 4.827907 4.203805 14 H 3.224619 2.161000 2.889161 4.203620 4.827400 15 S 2.604686 2.604690 3.969585 4.969066 4.969062 16 O 3.544283 3.544174 4.827451 5.832250 5.832369 17 O 3.544684 3.544817 4.828482 5.833315 5.833180 18 H 3.225366 2.161151 2.888778 4.203612 4.827910 19 H 2.161020 3.224907 4.441018 4.827412 4.203426 6 7 8 9 10 6 C 0.000000 7 C 2.551878 0.000000 8 C 3.757371 2.699064 0.000000 9 H 3.906375 4.618957 2.802396 0.000000 10 H 3.415031 5.370357 4.704611 2.486719 0.000000 11 H 2.158648 4.704623 5.370342 4.312299 2.485021 12 H 1.088429 2.802398 4.618939 4.994787 4.312301 13 H 2.889070 1.109895 3.482750 5.329387 5.899405 14 H 4.440813 3.482454 1.109901 2.869654 4.976616 15 S 3.969576 1.779509 1.779523 4.477624 5.993538 16 O 4.827694 2.639139 2.639213 5.253814 6.828755 17 O 4.828199 2.639175 2.639171 5.254980 6.829980 18 H 4.441628 3.483222 1.109908 2.868593 4.976378 19 H 2.888861 1.109908 3.482934 5.328917 5.898825 11 12 13 14 15 11 H 0.000000 12 H 2.486723 0.000000 13 H 4.976670 2.869135 0.000000 14 H 5.898812 5.328632 4.037192 0.000000 15 S 5.993534 4.477610 2.428036 2.427970 0.000000 16 O 6.828965 5.254221 3.417278 3.417488 1.446461 17 O 6.829749 5.254507 2.705076 2.704911 1.446425 18 H 5.899410 5.329648 4.401094 1.750406 2.428063 19 H 4.976319 2.869086 1.750395 4.400668 2.427990 16 17 18 19 16 O 0.000000 17 O 2.490916 0.000000 18 H 2.705186 3.416955 0.000000 19 H 2.704958 3.417108 4.038413 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 0.698661 -0.709584 -0.000227 2 6 0 0.698669 0.709591 -0.000273 3 6 0 1.903617 1.408976 0.000085 4 6 0 3.112312 0.697880 0.000242 5 6 0 3.112303 -0.697901 0.000031 6 6 0 1.903598 -1.408981 -0.000159 7 6 0 -0.647587 -1.349525 0.000012 8 6 0 -0.647559 1.349539 -0.000814 9 1 0 1.908974 2.497390 0.000245 10 1 0 4.055834 1.242494 0.000540 11 1 0 4.055819 -1.242527 0.000015 12 1 0 1.908939 -2.497397 -0.000236 13 1 0 -0.781386 -2.019048 -0.875033 14 1 0 -0.781074 2.018144 -0.876612 15 16 0 -1.807504 0.000010 0.000094 16 8 0 -2.542501 0.000336 1.245898 17 8 0 -2.543602 -0.000350 -1.245018 18 1 0 -0.781290 2.019669 0.873793 19 1 0 -0.781019 -2.018744 0.875362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274918 0.6758336 0.5999845 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9532856575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\cheleproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645177964 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.00D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17793 -1.11935 -1.04470 -1.03175 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59575 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54857 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37287 -0.36103 Alpha virt. eigenvalues -- -0.00755 -0.00748 0.02409 0.07691 0.09666 Alpha virt. eigenvalues -- 0.10708 0.12245 0.13358 0.13874 0.14558 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18792 0.19785 0.20412 0.20670 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956985 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169643 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137212 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137211 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169644 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797093 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842471 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848853 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772881 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555595 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924191 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924180 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772882 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772875 Mulliken charges: 1 1 C 0.043014 2 C 0.043015 3 C -0.169643 4 C -0.137212 5 C -0.137211 6 C -0.169644 7 C -0.797093 8 C -0.797088 9 H 0.157529 10 H 0.151147 11 H 0.151147 12 H 0.157529 13 H 0.227115 14 H 0.227119 15 S 2.444405 16 O -0.924191 17 O -0.924180 18 H 0.227118 19 H 0.227125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043014 2 C 0.043015 3 C -0.012114 4 C 0.013935 5 C 0.013936 6 C -0.012115 7 C -0.342853 8 C -0.342851 15 S 2.444405 16 O -0.924191 17 O -0.924180 APT charges: 1 1 C 0.135091 2 C 0.135091 3 C -0.190076 4 C -0.187359 5 C -0.187359 6 C -0.190077 7 C -1.152523 8 C -1.152518 9 H 0.187816 10 H 0.190318 11 H 0.190319 12 H 0.187817 13 H 0.271829 14 H 0.271805 15 S 3.461486 16 O -1.257594 17 O -1.257653 18 H 0.271846 19 H 0.271826 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135091 2 C 0.135091 3 C -0.002260 4 C 0.002960 5 C 0.002959 6 C -0.002261 7 C -0.608868 8 C -0.608867 15 S 3.461486 16 O -1.257594 17 O -1.257653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5827 Y= 0.0001 Z= -0.0026 Tot= 5.5827 N-N= 3.409532856575D+02 E-N=-6.097484750423D+02 KE=-3.445633126752D+01 Exact polarizability: 112.848 0.001 89.450 0.011 0.005 42.433 Approx polarizability: 83.514 0.000 79.040 0.012 0.006 32.956 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 --- -2.6946 -0.7197 -0.1019 -0.0094 0.6319 1.4554 Low frequencies --- 51.5570 127.8402 230.4231 Diagonal vibrational polarizability: 47.8231448 41.0211495 108.8542577 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 -- 51.5570 127.8402 230.4231 Red. masses -- 5.0454 3.8448 3.5016 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7762 0.0000 12.2097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 17 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.3897 298.7292 299.2864 Red. masses -- 3.2578 10.8266 5.8766 Frc consts -- 0.1332 0.5692 0.3101 IR Inten -- 0.0000 13.1219 20.9302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.23 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 18 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 19 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.8896 403.9947 450.0191 Red. masses -- 2.6821 2.5579 6.7350 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9672 14.2671 151.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9574 495.8670 535.1819 Red. masses -- 2.3523 12.6016 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0001 151.6271 0.4671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.28 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 18 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.28 -0.12 0.01 19 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9443 637.9360 796.5454 Red. masses -- 6.5185 2.5556 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9831 0.0000 43.6950 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.9050 824.5899 850.0571 Red. masses -- 4.5349 5.8579 6.3764 Frc consts -- 1.7011 2.3468 2.7147 IR Inten -- 38.4356 11.9904 198.6540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 20 21 A A A Frequencies -- 874.6091 885.0412 900.1696 Red. masses -- 1.4869 2.9398 1.8410 Frc consts -- 0.6701 1.3567 0.8790 IR Inten -- 0.0001 11.8277 61.7409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 18 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 19 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2235 956.4802 983.6297 Red. masses -- 1.4435 1.4838 1.6450 Frc consts -- 0.7093 0.7998 0.9377 IR Inten -- 0.0000 1.9666 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 19 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4397 1036.0301 1052.3672 Red. masses -- 15.6039 1.2137 1.1909 Frc consts -- 9.7239 0.7675 0.7770 IR Inten -- 438.4370 93.1525 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 -0.11 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 17 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 18 1 -0.12 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 19 1 -0.12 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.2972 1136.9100 1146.4329 Red. masses -- 3.4482 1.4859 1.5248 Frc consts -- 2.3535 1.1316 1.1807 IR Inten -- 76.8459 16.4472 7.7325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 19 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.7151 1204.2172 1209.0986 Red. masses -- 6.3969 1.1306 1.1625 Frc consts -- 5.2989 0.9660 1.0013 IR Inten -- 627.7338 130.4201 30.0935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.34 -0.27 19 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2137 1232.4316 1246.4301 Red. masses -- 1.1971 1.2288 1.3702 Frc consts -- 1.0485 1.0997 1.2542 IR Inten -- 56.0341 119.7458 291.5346 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.27 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.39 -0.15 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 14 1 0.39 -0.15 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 -0.15 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 19 1 -0.39 -0.15 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0485 1288.5776 1374.2816 Red. masses -- 1.9404 1.5762 3.9698 Frc consts -- 1.8036 1.5420 4.4174 IR Inten -- 51.9569 0.2312 58.1030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.3349 1519.1879 1642.0689 Red. masses -- 5.1506 5.5920 10.3484 Frc consts -- 6.8127 7.6039 16.4401 IR Inten -- 6.2071 78.2988 0.7381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 43 44 45 A A A Frequencies -- 1659.9827 2657.9707 2659.2746 Red. masses -- 11.3500 1.0841 1.0854 Frc consts -- 18.4269 4.5124 4.5222 IR Inten -- 2.6576 0.0038 326.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.37 0.07 0.32 0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 0.07 -0.32 0.38 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.03 0.07 -0.32 -0.38 -0.07 0.32 0.37 19 1 0.03 -0.02 -0.03 -0.07 -0.32 0.37 -0.07 -0.32 0.38 46 47 48 A A A Frequencies -- 2740.1468 2745.5029 2747.1979 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6444 4.6772 4.7537 IR Inten -- 265.9421 24.1160 4.4606 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 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 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 -0.02 -0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 -0.01 0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 -0.06 0.29 -0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.29 -0.39 -0.06 0.29 0.38 0.01 -0.05 -0.06 19 1 -0.06 -0.29 0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 49 50 51 A A A Frequencies -- 2753.8293 2758.2964 2767.5519 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8562 331.4746 81.5151 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 0.00 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.044342670.392843007.97966 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 -0.00003 Z -0.00001 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52749 0.67583 0.59998 Zero-point vibrational energy 357594.3 (Joules/Mol) 85.46709 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.18 183.93 331.53 378.96 429.80 (Kelvin) 430.61 467.44 581.26 647.48 654.58 713.44 770.01 844.48 917.85 1146.05 1148.01 1186.40 1223.04 1258.37 1273.38 1295.14 1313.92 1376.16 1415.22 1479.69 1490.61 1514.12 1548.55 1635.76 1649.46 1705.98 1732.60 1739.62 1754.17 1773.19 1793.33 1807.17 1853.97 1977.28 2155.77 2185.77 2362.57 2388.34 3824.22 3826.10 3942.46 3950.16 3952.60 3962.14 3968.57 3981.88 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101642 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.338 Vibration 1 0.596 1.977 4.757 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177000D-46 -46.752028 -107.650523 Total V=0 0.786525D+16 15.895713 36.601231 Vib (Bot) 0.241170D-60 -60.617676 -139.577357 Vib (Bot) 1 0.400899D+01 0.603035 1.388539 Vib (Bot) 2 0.159555D+01 0.202909 0.467216 Vib (Bot) 3 0.854610D+00 -0.068232 -0.157110 Vib (Bot) 4 0.736195D+00 -0.133007 -0.306260 Vib (Bot) 5 0.637074D+00 -0.195810 -0.450870 Vib (Bot) 6 0.635689D+00 -0.196755 -0.453046 Vib (Bot) 7 0.576904D+00 -0.238896 -0.550079 Vib (Bot) 8 0.439891D+00 -0.356655 -0.821228 Vib (Bot) 9 0.381061D+00 -0.419006 -0.964796 Vib (Bot) 10 0.375410D+00 -0.425494 -0.979737 Vib (Bot) 11 0.332660D+00 -0.478000 -1.100635 Vib (Bot) 12 0.297387D+00 -0.526679 -1.212723 Vib (Bot) 13 0.257812D+00 -0.588697 -1.355526 Vib (V=0) 0.107168D+03 2.030064 4.674396 Vib (V=0) 1 0.454005D+01 0.657061 1.512938 Vib (V=0) 2 0.217205D+01 0.336871 0.775673 Vib (V=0) 3 0.149013D+01 0.173224 0.398864 Vib (V=0) 4 0.138993D+01 0.142994 0.329257 Vib (V=0) 5 0.130985D+01 0.117223 0.269915 Vib (V=0) 6 0.130876D+01 0.116862 0.269084 Vib (V=0) 7 0.126343D+01 0.101550 0.233827 Vib (V=0) 8 0.116596D+01 0.066684 0.153546 Vib (V=0) 9 0.112866D+01 0.052561 0.121027 Vib (V=0) 10 0.112525D+01 0.051247 0.118002 Vib (V=0) 11 0.110055D+01 0.041611 0.095812 Vib (V=0) 12 0.108175D+01 0.034129 0.078585 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857302D+06 5.933134 13.661546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027692 -0.000020821 0.000005998 2 6 -0.000019577 0.000018439 -0.000001413 3 6 0.000009477 -0.000007982 -0.000003396 4 6 -0.000006190 0.000011203 0.000001451 5 6 -0.000006142 -0.000011556 -0.000002413 6 6 0.000011618 0.000005357 0.000000549 7 6 0.000039176 0.000039968 -0.000001577 8 6 0.000023012 -0.000037641 0.000005726 9 1 -0.000002110 -0.000001182 -0.000002463 10 1 0.000000057 -0.000001933 -0.000001554 11 1 -0.000000391 0.000002037 0.000002353 12 1 -0.000001668 0.000001914 0.000000930 13 1 -0.000002139 -0.000008483 -0.000008402 14 1 -0.000005747 0.000018659 -0.000007998 15 16 -0.000002240 -0.000002483 0.000032066 16 8 0.000005463 0.000003661 -0.000018310 17 8 -0.000006885 0.000001717 -0.000011474 18 1 -0.000001328 0.000003158 0.000003665 19 1 -0.000006695 -0.000014033 0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039968 RMS 0.000013430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028851 RMS 0.000005317 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07697 0.07738 Eigenvalues --- 0.08942 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15467 0.16229 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25034 Eigenvalues --- 0.25136 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28532 0.36956 0.39094 0.46345 Eigenvalues --- 0.46734 0.51629 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 75.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045437 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68185 0.00000 0.00000 0.00002 0.00002 2.68187 R2 2.63278 0.00000 0.00000 0.00002 0.00002 2.63280 R3 2.81684 -0.00003 0.00000 -0.00010 -0.00010 2.81674 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.81681 -0.00002 0.00000 -0.00007 -0.00007 2.81674 R6 2.65007 -0.00001 0.00000 -0.00003 -0.00003 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63764 0.00000 0.00000 0.00002 0.00002 2.63767 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65007 -0.00001 0.00000 -0.00003 -0.00003 2.65004 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09740 0.00001 0.00000 0.00007 0.00007 2.09747 R14 3.36278 0.00000 0.00000 0.00000 0.00000 3.36278 R15 2.09742 0.00001 0.00000 0.00005 0.00005 2.09747 R16 2.09741 0.00002 0.00000 0.00006 0.00006 2.09747 R17 3.36281 -0.00001 0.00000 -0.00003 -0.00003 3.36278 R18 2.09742 0.00000 0.00000 0.00005 0.00005 2.09747 R19 2.73341 -0.00002 0.00000 -0.00004 -0.00004 2.73338 R20 2.73335 0.00001 0.00000 0.00003 0.00003 2.73338 A1 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09669 A2 2.01454 0.00000 0.00000 -0.00001 -0.00001 2.01453 A3 2.17194 0.00000 0.00000 0.00003 0.00003 2.17197 A4 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09669 A5 2.01454 0.00000 0.00000 -0.00001 -0.00001 2.01453 A6 2.17194 0.00000 0.00000 0.00002 0.00002 2.17197 A7 2.08390 0.00000 0.00000 0.00002 0.00002 2.08393 A8 2.10162 0.00000 0.00000 -0.00004 -0.00004 2.10158 A9 2.09766 0.00000 0.00000 0.00002 0.00002 2.09768 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08631 0.00000 0.00000 0.00003 0.00003 2.08634 A12 2.09430 0.00000 0.00000 -0.00002 -0.00002 2.09428 A13 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09430 0.00000 0.00000 -0.00002 -0.00002 2.09428 A15 2.08631 0.00000 0.00000 0.00003 0.00003 2.08634 A16 2.08391 0.00000 0.00000 0.00002 0.00002 2.08393 A17 2.10162 0.00000 0.00000 -0.00003 -0.00003 2.10158 A18 2.09766 0.00000 0.00000 0.00001 0.00001 2.09768 A19 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94732 A20 1.83704 0.00000 0.00000 0.00003 0.00003 1.83707 A21 1.94718 0.00000 0.00000 0.00014 0.00014 1.94732 A22 1.95944 0.00000 0.00000 -0.00005 -0.00005 1.95940 A23 1.81685 0.00000 0.00000 -0.00012 -0.00012 1.81673 A24 1.95937 0.00000 0.00000 0.00003 0.00003 1.95940 A25 1.94718 0.00000 0.00000 0.00014 0.00014 1.94732 A26 1.83705 0.00000 0.00000 0.00003 0.00003 1.83707 A27 1.94738 0.00000 0.00000 -0.00006 -0.00006 1.94732 A28 1.95933 0.00000 0.00000 0.00007 0.00007 1.95940 A29 1.81686 0.00000 0.00000 -0.00012 -0.00012 1.81673 A30 1.95945 0.00000 0.00000 -0.00005 -0.00005 1.95940 A31 1.72162 -0.00001 0.00000 -0.00004 -0.00004 1.72158 A32 1.90861 0.00000 0.00000 0.00006 0.00006 1.90867 A33 1.90868 0.00000 0.00000 0.00000 0.00000 1.90867 A34 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A35 1.90866 0.00000 0.00000 0.00001 0.00001 1.90867 A36 2.07466 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D2 3.14124 0.00000 0.00000 0.00035 0.00035 -3.14159 D3 3.14111 0.00000 0.00000 0.00048 0.00048 -3.14159 D4 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D5 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D6 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D7 -3.14124 0.00000 0.00000 -0.00036 -0.00036 3.14159 D8 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D9 2.12968 0.00000 0.00000 -0.00009 -0.00009 2.12959 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -2.12941 0.00000 0.00000 -0.00017 -0.00017 -2.12959 D12 -1.01212 0.00000 0.00000 0.00012 0.00012 -1.01201 D13 3.14142 0.00000 0.00000 0.00017 0.00017 3.14159 D14 1.01197 0.00000 0.00000 0.00004 0.00004 1.01201 D15 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D16 -3.14139 0.00000 0.00000 -0.00021 -0.00021 3.14159 D17 -3.14131 0.00000 0.00000 -0.00028 -0.00028 3.14159 D18 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D19 -2.12864 0.00000 0.00000 -0.00095 -0.00095 -2.12959 D20 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D21 2.13043 0.00000 0.00000 -0.00084 -0.00084 2.12959 D22 1.01288 0.00000 0.00000 -0.00087 -0.00087 1.01201 D23 -3.14090 0.00000 0.00000 -0.00069 -0.00069 3.14159 D24 -1.01124 0.00000 0.00000 -0.00077 -0.00077 -1.01201 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D27 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D30 3.14144 0.00000 0.00000 0.00015 0.00015 -3.14159 D31 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D32 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D33 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D34 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D35 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D36 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D37 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D38 -1.99152 0.00000 0.00000 -0.00037 -0.00037 -1.99189 D39 1.99227 0.00000 0.00000 -0.00037 -0.00037 1.99189 D40 -2.12143 0.00000 0.00000 -0.00032 -0.00032 -2.12175 D41 2.16986 0.00000 0.00000 -0.00032 -0.00032 2.16954 D42 -0.12953 0.00000 0.00000 -0.00032 -0.00032 -0.12985 D43 2.12191 0.00000 0.00000 -0.00016 -0.00016 2.12175 D44 0.13001 0.00000 0.00000 -0.00016 -0.00016 0.12985 D45 -2.16938 0.00000 0.00000 -0.00016 -0.00016 -2.16954 D46 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D47 1.99120 0.00000 0.00000 0.00069 0.00069 1.99189 D48 -1.99255 0.00000 0.00000 0.00066 0.00066 -1.99189 D49 2.12088 0.00000 0.00000 0.00087 0.00087 2.12175 D50 -2.17047 0.00001 0.00000 0.00092 0.00092 -2.16954 D51 0.12896 0.00000 0.00000 0.00089 0.00089 0.12985 D52 -2.12247 0.00000 0.00000 0.00073 0.00073 -2.12175 D53 -0.13063 0.00000 0.00000 0.00078 0.00078 -0.12985 D54 2.16880 0.00000 0.00000 0.00074 0.00074 2.16954 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-2.363412D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.698661,-0.709584,-0.000227|C,0.698669,0.70 9591,-0.000273|C,1.903617,1.408976,0.000085|C,3.112312,0.69788,0.00024 2|C,3.112303,-0.697901,0.000031|C,1.903598,-1.408981,-0.000159|C,-0.64 7587,-1.349525,0.000012|C,-0.647559,1.349539,-0.000814|H,1.908974,2.49 739,0.000245|H,4.055834,1.242494,0.00054|H,4.055819,-1.242527,0.000015 |H,1.908939,-2.497397,-0.000236|H,-0.781386,-2.019048,-0.875033|H,-0.7 81074,2.018144,-0.876612|S,-1.807504,0.00001,0.000094|O,-2.542501,0.00 0336,1.245898|O,-2.543602,-0.00035,-1.245018|H,-0.78129,2.019669,0.873 793|H,-0.781019,-2.018744,0.875362||Version=EM64W-G09RevD.01|State=1-A |HF=-0.1016452|RMSD=4.502e-010|RMSF=1.343e-005|ZeroPoint=0.1362005|The rmal=0.1452329|Dipole=2.1963898,0.0000543,-0.0010256|DipoleDeriv=0.257 2112,0.1479082,-0.0000901,0.4829067,0.057561,-0.0000028,-0.0001814,-0. 0000667,0.0904998,0.2572078,-0.147914,0.0000998,-0.482916,0.0575651,-0 .0001134,0.0002667,-0.0000848,0.0905007,-0.1292579,0.0481276,0.000003, -0.0036743,-0.2557649,-0.0000116,-0.000012,0.0000241,-0.1852056,-0.262 6619,-0.0667438,-0.0000066,0.0120119,-0.1463253,0.0000136,-0.0000019,- 0.0000125,-0.153089,-0.2626638,0.0667436,-0.0000195,-0.0120081,-0.1463 252,0.,-0.0000374,0.0000149,-0.1530882,-0.1292596,-0.0481275,0.0000398 ,0.0036658,-0.2557667,-0.0000083,0.0000535,0.0000086,-0.1852056,-1.320 5123,0.018715,0.0000002,-0.1579401,-1.134549,-0.000001,0.0001544,0.000 0541,-1.0025072,-1.3205086,-0.0187142,0.0000389,0.157972,-1.1345449,0. 0002357,-0.0000148,0.0002975,-1.0025017,0.0874913,0.0094036,-0.0000174 ,0.0348405,0.3142178,0.0000213,-0.0000306,0.0000326,0.1617404,0.27421, 0.1029636,0.0000328,0.1123608,0.1414861,0.0000123,0.0000543,0.0000122, 0.1552589,0.2742084,-0.1029651,-0.0000007,-0.1123634,0.1414885,-0.0000 152,-0.0000145,-0.0000182,0.1552588,0.0874915,-0.0094004,-0.0000047,-0 .0348368,0.3142181,0.0000149,0.000007,0.0000175,0.1617407,0.2118303,0. 0528161,0.0183268,0.0487951,0.3127383,0.032091,-0.0108699,0.0909943,0. 2909172,0.2118043,-0.0527513,0.0183067,-0.0487946,0.3125924,-0.0321068 ,-0.0108442,-0.0910645,0.2910181,4.2085297,-0.0000054,0.0000606,-0.000 0121,2.7339706,0.0000677,-0.0001994,0.0001388,3.4419584,-1.4340836,0.0 000676,0.1894497,0.0001095,-0.9689911,-0.0000833,0.5088969,-0.0001425, -1.369707,-1.434588,-0.000061,-0.1896132,-0.0001201,-0.9689911,-0.0000 97,-0.5089699,-0.0001366,-1.3693803,0.2118637,-0.0528245,-0.0183125,-0 .0487694,0.3128345,0.0320614,0.0108897,0.090982,0.2908411,0.2118435,0. 0527619,-0.0182937,0.048772,0.312691,-0.0320786,0.010855,-0.0910491,0. 2909439|Polar=112.8484091,0.0005249,89.4504844,0.0113621,0.0048733,42. 4325617|HyperPolar=217.1421628,0.000408,-3.4843351,0.0031263,0.0722314 ,0.0284184,0.002769,80.0431341,0.0036132,-0.1071783|PG=C01 [X(C8H8O2S1 )]|NImag=0||0.73247667,-0.02646486,0.62879313,-0.00000955,-0.00003867, 0.15558220,-0.07907135,0.05960027,-0.00000080,0.73249116,-0.05960271,- 0.27125809,0.00000889,0.02644717,0.62879273,-0.00000554,0.00002744,-0. 06380852,0.00017492,-0.00001976,0.15558196,0.05003787,-0.13521906,-0.0 0000243,-0.26693556,-0.04449614,-0.00006094,0.65793158,-0.02857668,-0. 04184088,-0.00000586,-0.17294652,-0.15987010,-0.00005315,0.00870843,0. 61674448,0.00000288,-0.00002206,0.00435443,-0.00007115,-0.00003278,-0. 06273171,0.00012420,0.00006301,0.14050262,-0.03460436,0.04780942,-0.00 000298,-0.09429606,-0.05337088,-0.00002381,-0.25499896,0.15998492,-0.0 0002180,0.61454662,0.04765732,-0.09016441,0.00000086,0.05571662,0.1015 6694,0.00001581,0.02818764,-0.15095044,0.00000219,-0.01501067,0.648939 22,-0.00000039,0.00000115,-0.00320781,-0.00001581,-0.00000253,0.004856 77,-0.00003172,0.00002363,-0.06447997,0.00009475,0.00007592,0.14212925 ,-0.09429645,0.05337339,-0.00000731,-0.03460548,-0.04781022,-0.0000070 2,0.05276830,0.03007654,0.00000999,-0.09720822,0.06645414,0.00000084,0 .61454615,-0.05571441,0.10156692,-0.00000232,-0.04765781,-0.09016327,- 0.00001428,0.13837434,-0.04579950,0.00001500,-0.06645710,-0.32500268,- 0.00005817,0.01501067,0.64893832,-0.00001515,0.00001248,0.00485683,-0. 00000883,-0.00001242,-0.00320777,0.00001865,-0.00000158,0.00609943,-0. 00001093,-0.00003865,-0.06543906,0.00004417,0.00007724,0.14212945,-0.2 6693988,0.04450167,-0.00001261,0.05003963,0.13521851,0.00001579,-0.115 12469,0.00133917,-0.00001658,0.05276620,-0.13837573,-0.00000457,-0.255 00045,-0.02818542,-0.00002302,0.65793697,0.17295226,-0.15987410,0.0000 0767,0.02857568,-0.04184320,0.00000359,-0.00133775,-0.00730415,-0.0000 0031,-0.03007785,-0.04579723,-0.00001052,-0.15998291,-0.15094764,-0.00 002195,-0.00871378,0.61674483,-0.00000348,-0.00001036,-0.06273084,0.00 000959,0.00001964,0.00435449,-0.00001752,-0.00000043,-0.00227316,0.000 00482,-0.00002616,0.00609942,-0.00003139,-0.00000325,-0.06448006,0.000 03980,0.00003387,0.14050227,-0.21075033,-0.06853618,0.00002859,-0.0145 2983,-0.02157138,0.00000216,0.00193299,-0.00126121,0.00000103,-0.00077 830,-0.00053448,-0.00000012,-0.00178012,0.00262100,0.00000072,-0.04626 395,-0.00682381,0.00000197,0.44805562,-0.08059112,-0.08796323,0.000010 63,-0.02735776,-0.03614934,0.00000596,0.00103933,-0.00231338,0.0000008 2,-0.00098061,0.00046980,-0.00000003,0.00164404,-0.00056727,0.00000085 ,0.00564202,0.00983383,0.00000073,0.06260284,0.43585773,0.00002600,0.0 0001215,-0.06004494,0.00000236,0.00000032,0.00549358,0.00000069,0.0000 0008,0.00513298,-0.00000084,0.00000163,0.00015967,-0.00000183,-0.00000 184,0.00561242,0.00000357,0.00000053,0.00467227,0.00000481,0.00000845, 0.39627465,-0.01452955,0.02157216,-0.00000612,-0.21076980,0.06854835,- 0.00005848,-0.04626488,0.00682431,-0.00001794,-0.00178022,-0.00262100, -0.00000309,-0.00077828,0.00053448,-0.00000007,0.00193301,0.00126121,- 0.00000269,0.00941182,0.00376336,-0.00000125,0.44807076,0.02735854,-0. 03615092,0.00001325,0.08060328,-0.08796796,0.00002580,-0.00564159,0.00 983387,-0.00000180,-0.00164400,-0.00056726,-0.00000036,0.00098068,0.00 046982,0.00000016,-0.00103944,-0.00231347,0.00000041,-0.00376412,-0.02 432445,0.00001479,-0.06262408,0.43585544,-0.00000537,0.00000837,0.0054 9394,-0.00005908,0.00002488,-0.06004330,-0.00001879,0.00000066,0.00467 241,0.00000019,-0.00000265,0.00561246,0.00000005,0.00000168,0.00015967 ,-0.00000125,-0.00000062,0.00513305,0.00000286,0.00000599,0.01133204,0 .00004053,-0.00000091,0.39627105,-0.00226529,-0.00076933,-0.00000178,- 0.00706556,-0.02984919,-0.00000673,-0.03414125,-0.00124892,0.00000083, -0.00653469,0.02865197,0.00000087,-0.00261982,0.00111152,-0.00000153,0 .00015470,-0.00006656,-0.00000005,-0.00034529,-0.00039174,0.00000033,- 0.00016865,0.00071617,0.00000035,0.05386689,-0.00154114,-0.00082348,-0 .00000100,-0.01591865,-0.02561418,-0.00000808,-0.00112966,-0.21977439, -0.00002593,0.01442918,-0.02661393,-0.00000117,0.00139535,-0.00031449, -0.00000070,-0.00000383,0.00062923,0.00000006,0.00062105,-0.00001495,0 .00000008,0.00080723,-0.00132504,0.00000071,0.00165074,0.27292142,-0.0 0000086,-0.00000293,0.00575787,-0.00000141,-0.00000771,0.00611093,-0.0 0000388,-0.00002680,-0.04176444,0.00000160,-0.00000069,0.00552138,-0.0 0000014,0.00000214,0.00519274,-0.00000298,0.00000020,0.00005704,-0.000 00004,-0.00000054,-0.00060233,0.00000081,0.00000021,-0.00238953,0.0000 0704,0.00003568,0.02357473,0.00017547,-0.00041020,0.00000029,-0.002041 46,0.00211550,-0.00000171,-0.04082738,-0.00446038,-0.00001055,-0.17276 801,-0.08032228,-0.00004160,-0.00283961,-0.01218915,-0.00000369,0.0000 5147,0.00022325,-0.00000127,0.00070863,0.00033895,-0.00000001,-0.00005 761,-0.00057751,0.00000007,-0.00030335,0.00056765,0.00000036,0.2177038 1,0.00012150,-0.00008328,0.00000009,0.00103717,-0.00083890,-0.00000074 ,0.01000569,0.00679870,0.00000215,-0.08024009,-0.08031699,-0.00002447, -0.02666696,-0.03085443,-0.00001113,0.00034719,-0.00313118,-0.00000131 ,0.00035222,0.00025044,0.00000004,0.00071909,0.00003658,0.00000019,0.0 0087710,0.00052199,0.00000049,0.09449071,0.10859397,0.00000130,-0.0000 0165,0.00034501,-0.00000031,0.00000171,0.00530310,-0.00001099,-0.00000 030,0.00546834,-0.00004079,-0.00002743,-0.04170797,-0.00000533,-0.0000 0565,0.00556839,-0.00000205,-0.00000152,0.00542368,0.00000011,0.000000 02,-0.00093021,0.00000050,0.,-0.00044809,0.00000035,0.00000045,-0.0011 7138,0.00005765,0.00003447,0.02352700,-0.00204149,-0.00211549,-0.00000 040,0.00017547,0.00041020,-0.00000029,0.00005147,-0.00022328,-0.000000 42,-0.00283913,0.01218879,0.00000130,-0.17276576,0.08032317,0.00000230 ,-0.04082730,0.00446102,-0.00000332,-0.00005762,0.00057750,-0.00000003 ,0.00070863,-0.00033897,0.00000049,0.00007410,0.00013434,0.00000008,0. 00094230,-0.00014142,0.00000018,0.21770104,-0.00103714,-0.00083887,-0. 00000089,-0.00012150,-0.00008328,0.00000006,-0.00034724,-0.00313118,-0 .00000144,0.02666659,-0.03085490,-0.00000290,0.08024102,-0.08031898,-0 .00000021,-0.01000509,0.00679875,-0.00000110,-0.00071909,0.00003659,0. 00000010,-0.00035222,0.00025045,-0.00000008,0.00042148,-0.00024931,0.0 0000020,0.00014140,-0.00074813,0.00000008,-0.09449185,0.10859632,-0.00 000142,0.00000036,0.00530309,-0.00000090,-0.00000068,0.00034502,-0.000 00032,-0.00000155,0.00542368,0.00000303,-0.00000279,0.00556840,0.00000 242,-0.00000212,-0.04170806,-0.00000393,0.00000067,0.00546831,-0.00000 024,0.00000011,-0.00044809,0.00000047,0.00000001,-0.00093022,0.0000002 4,-0.00000003,-0.00032986,0.00000048,0.00000002,-0.00129522,0.00000036 ,0.00000591,0.02352714,-0.00706496,0.02984903,0.00000063,-0.00226525,0 .00076936,-0.00000080,0.00015470,0.00006657,0.00000008,-0.00261985,-0. 00111149,-0.00000097,-0.00653521,-0.02865212,-0.00000304,-0.03414149,0 .00124630,0.00000163,-0.00016867,-0.00071620,0.00000025,-0.00034530,0. 00039176,0.,0.00000866,0.00000166,0.00000005,0.00007410,-0.00042148,-0 .00000016,-0.00030336,-0.00087708,0.00000002,0.05386710,0.01591858,-0. 02561505,-0.00000102,0.00154116,-0.00082351,0.00000003,0.00000383,0.00 062922,0.,-0.00139531,-0.00031446,-0.00000064,-0.01442932,-0.02661317, -0.00000394,0.00112692,-0.21977337,-0.00001228,-0.00080724,-0.00132500 ,0.00000034,-0.00062105,-0.00001494,-0.00000001,-0.00000166,-0.0002541 8,0.,-0.00013435,-0.00024930,-0.00000011,-0.00056763,0.00052201,0.0000 0018,-0.00164791,0.27292048,-0.00000414,0.00000423,0.00611105,-0.00000 193,-0.00000291,0.00575788,0.00000347,0.00000006,0.00005705,-0.0000023 0,0.00000226,0.00519273,-0.00000526,-0.00000820,0.00552132,0.00000733, -0.00001303,-0.04176479,-0.00000016,-0.00000017,-0.00238953,0.00000016 ,-0.00000036,-0.00060235,0.00000024,0.00000010,-0.00087083,0.00000005, 0.00000013,-0.00032986,-0.00000007,0.00000020,-0.00117139,0.00000237,0 .00001754,0.02357504,-0.01213537,-0.02015854,-0.01912742,-0.00126923,- 0.00072493,0.00008101,-0.00019800,-0.00014498,0.00068686,0.00012021,-0 .00013716,0.00000291,0.00024946,0.00023962,0.00055497,-0.00118794,-0.0 0019153,-0.00006666,-0.03813084,-0.01079911,-0.01619317,-0.00076992,0. 00114954,-0.00083111,-0.00003050,-0.00009560,-0.00004413,-0.00005353,- 0.00002424,-0.00009801,-0.00003819,0.00004902,-0.00005289,-0.00045624, 0.00004001,-0.00039015,0.04762379,-0.01630326,-0.01133959,-0.01208969, -0.00031781,-0.00044036,-0.00011794,-0.00007688,-0.00006491,0.00022999 ,0.00023358,0.00005901,0.00001351,-0.00002242,-0.00016851,0.00031651,0 .00029172,-0.00030626,-0.00028374,-0.01222544,-0.09604561,-0.08510731, -0.00021507,0.00022898,0.00108892,-0.00000155,-0.00005181,-0.00003815, -0.00012106,-0.00007038,-0.00004867,-0.00006547,0.00007716,-0.00000685 ,0.00026730,0.00049443,-0.00004657,0.01689391,0.12343764,-0.01025913,- 0.00881190,-0.00148589,0.00033785,0.00022793,-0.00000013,-0.00003340,0 .00014483,-0.00007868,0.00004708,0.00003775,-0.00002776,0.00011012,-0. 00014101,-0.00004106,0.00013245,0.00024272,-0.00012364,-0.01727231,-0. 08607364,-0.14590777,0.00030931,0.00149009,-0.00089842,0.00002160,-0.0 0003873,0.00004635,-0.00004376,-0.00002278,0.00002554,-0.00002557,0.00 006276,0.00004626,-0.00016239,0.00010157,0.00022779,0.02243656,0.10917 863,0.17025291,-0.00126716,0.00072350,0.00008027,-0.01213256,0.0201424 2,-0.01915001,-0.00118931,0.00019184,-0.00006729,0.00024980,-0.0002404 0,0.00055545,0.00012052,0.00013786,0.00000297,-0.00019871,0.00014453,0 .00068730,-0.00077046,-0.00114888,-0.00083047,-0.03811438,0.01075641,- 0.01617258,-0.00045529,-0.00003988,-0.00039060,-0.00003820,-0.00004899 ,-0.00005301,-0.00005348,0.00002425,-0.00009808,-0.00003046,0.00009561 ,-0.00004409,0.00010147,-0.00001643,0.00003118,0.04760961,0.00031818,- 0.00044012,0.00011805,0.01629631,-0.01132200,0.01210520,-0.00029199,-0 .00030636,0.00028378,0.00002267,-0.00016859,-0.00031653,-0.00023334,0. 00005916,-0.00001353,0.00007650,-0.00006477,-0.00023015,0.00021498,0.0 0022760,-0.00109046,0.01217894,-0.09586430,0.08506088,-0.00026735,0.00 049405,0.00004643,0.00006549,0.00007710,0.00000687,0.00012100,-0.00007 036,0.00004864,0.00000155,-0.00005180,0.00003824,0.00001636,-0.0002060 4,0.00004900,-0.01683820,0.12321518,0.00033729,-0.00022772,-0.00000007 ,-0.01028284,0.00883148,-0.00151435,0.00013283,-0.00024238,-0.00012383 ,0.00011004,0.00014097,-0.00004055,0.00004752,-0.00003777,-0.00002780, -0.00003379,-0.00014459,-0.00007832,0.00030879,-0.00149091,-0.00089717 ,-0.01724846,0.08602163,-0.14609430,-0.00016252,-0.00010178,0.00022733 ,-0.00002562,-0.00006283,0.00004623,-0.00004392,0.00002286,0.00002549, 0.00002159,0.00003881,0.00004635,0.00003124,-0.00004866,0.00024090,0.0 2241536,-0.10913505,0.17048895,-0.04689625,0.01287827,0.00000657,-0.04 689593,-0.01287806,0.00000570,-0.00125332,0.00205918,0.00000038,0.0013 0855,-0.00015012,-0.00000049,0.00130854,0.00015010,0.00000035,-0.00125 331,-0.00205914,0.00000006,-0.08679759,0.02933802,0.00000011,-0.086793 72,-0.02933259,0.00001800,0.00021954,-0.00160916,0.00000031,-0.0013514 0,-0.00079642,-0.00000045,-0.00135139,0.00079644,0.,0.00021955,0.00160 916,0.00000012,0.00365170,0.01360219,0.00753146,0.00364463,-0.01360244 ,0.00754598,0.56577451,0.02400647,0.01296038,-0.00000165,-0.02400640,0 .01296114,-0.00000676,0.00429395,-0.00350852,0.00000151,-0.00046293,-0 .00041817,0.00000021,0.00046289,-0.00041813,-0.00000019,-0.00429397,-0 .00350857,0.00000072,0.02372620,-0.10820079,-0.00000391,-0.02372127,-0 .10819527,0.00002243,-0.00095196,0.00021657,0.00000002,0.00054798,0.00 006482,0.,-0.00054797,0.00006481,-0.00000021,0.00095196,0.00021655,0.0 0000006,0.01609077,-0.02222408,-0.01281788,-0.01608449,-0.02219593,0.0 1284014,-0.00000114,0.40228630,0.00000385,-0.00000415,0.00577192,0.000 00916,-0.00000560,0.00577194,-0.00000240,0.00000195,-0.00049041,-0.000 00096,-0.00000036,-0.00038676,-0.00000027,-0.00000020,-0.00038676,0.00 000109,0.00000131,-0.00049040,-0.00000203,-0.00000248,-0.07933008,0.00 001794,0.00002023,-0.07933025,-0.00000007,0.00000044,0.00074184,0.0000 0013,0.00000030,0.00027788,0.00000028,-0.00000017,0.00027789,-0.000000 19,-0.00000027,0.00074184,0.01359596,-0.01876022,0.00531564,0.01361223 ,0.01878358,0.00529164,0.00014634,0.00009682,0.80206174,0.00128588,0.0 0139581,-0.00017013,0.00128605,-0.00139551,-0.00016896,-0.00027891,-0. 00021712,0.00002049,-0.00046653,0.00001239,0.00002611,-0.00046663,-0.0 0001231,0.00002607,-0.00027905,0.00021694,0.00002079,-0.01041148,0.014 47444,0.01769779,-0.01040870,-0.01446130,0.01770404,0.00004697,0.00043 317,-0.00005678,0.00035838,0.00023117,-0.00001492,0.00035839,-0.000231 19,-0.00001507,0.00004694,-0.00043316,-0.00005676,-0.00183894,-0.00011 957,-0.00128233,-0.00183845,0.00011809,-0.00128273,-0.15526907,0.00004 324,0.16580525,0.16279932,-0.00125878,-0.00257710,-0.00012920,0.001258 68,-0.00257568,0.00013091,-0.00085176,0.00061521,0.00000413,0.00011807 ,0.00012063,-0.00000093,-0.00011783,0.00012057,0.00000091,0.00085218,0 .00061533,-0.00000446,0.01903321,0.00298478,-0.01504880,-0.01902273,0. 00299891,0.01504770,0.00019436,-0.00009551,-0.00004238,-0.00011023,-0. 00002839,-0.00000463,0.00011010,-0.00002829,0.00000466,-0.00019435,-0. 00009528,0.00004234,-0.00014477,-0.00061150,0.00119967,0.00014347,-0.0 0061421,-0.00119861,0.00004108,-0.05782550,-0.00007393,-0.00005342,0.0 4024980,-0.00142492,-0.00207809,-0.00039692,-0.00142574,0.00207980,-0. 00039866,0.00042723,-0.00003652,0.00021691,0.00040596,0.00002637,0.000 10961,0.00040598,-0.00002634,0.00010950,0.00042672,0.00003621,0.000216 51,0.01408965,-0.00915548,0.00436677,0.01409770,0.00915452,0.00435290, -0.00006080,-0.00031604,-0.00018813,-0.00023840,-0.00017907,-0.0000871 1,-0.00023844,0.00017907,-0.00008697,-0.00006081,0.00031595,-0.0001880 4,-0.00057409,0.00176133,0.00055011,-0.00057482,-0.00176029,0.00055262 ,0.15900093,-0.00007366,-0.33837099,-0.19310594,0.00008972,0.37388380, 0.00128698,0.00139810,0.00016904,0.00128669,-0.00139840,0.00017023,-0. 00027963,-0.00021667,-0.00002065,-0.00046703,0.00001232,-0.00002614,-0 .00046693,-0.00001239,-0.00002619,-0.00027954,0.00021682,-0.00002034,- 0.01043738,0.01447101,-0.01769263,-0.01043776,-0.01448191,-0.01768357, 0.00004700,0.00043336,0.00005659,0.00035852,0.00023131,0.00001512,0.00 035851,-0.00023131,0.00001497,0.00004703,-0.00043337,0.00005662,-0.000 48029,-0.00208776,-0.00060093,-0.00047973,0.00208711,-0.00060258,-0.15 557199,-0.00004721,-0.16600273,0.01603963,0.00000192,0.00629663,0.1631 5559,-0.00125701,-0.00257663,0.00012949,0.00125732,-0.00257831,-0.0001 2774,-0.00085232,0.00061563,-0.00000445,0.00011765,0.00012045,0.000000 84,-0.00011789,0.00012050,-0.00000086,0.00085193,0.00061554,0.00000412 ,0.01903669,0.00299938,0.01503232,-0.01904448,0.00298617,-0.01503156,0 .00019432,-0.00009523,0.00004228,-0.00011008,-0.00002825,0.00000460,0. 00011022,-0.00002836,-0.00000457,-0.00019433,-0.00009548,-0.00004233,- 0.00228595,0.00088617,-0.00040290,0.00228501,0.00088556,0.00039984,-0. 00004568,-0.05781780,-0.00008120,-0.00000222,0.01497150,-0.00001384,0. 00005560,0.04024078,0.00142502,0.00207787,-0.00039750,0.00142417,-0.00 207621,-0.00039577,-0.00042624,0.00003612,0.00021617,-0.00040568,-0.00 002618,0.00010920,-0.00040567,0.00002624,0.00010931,-0.00042678,-0.000 03648,0.00021656,-0.01408683,0.00914363,0.00438089,-0.01407567,-0.0091 4277,0.00439564,0.00006083,0.00031568,-0.00018792,0.00023825,0.0001789 0,-0.00008683,0.00023821,-0.00017891,-0.00008697,0.00006082,-0.0003157 7,-0.00018802,-0.00127778,-0.00025514,-0.00361939,-0.00127922,0.000251 33,-0.00362066,-0.15919807,-0.00007986,-0.33812459,-0.00634390,-0.0000 1424,-0.03739988,0.19332871,0.00009491,0.37358345,-0.00127029,0.000725 40,-0.00008138,-0.01213111,0.02017066,0.01911513,-0.00118889,0.0001916 1,0.00006678,0.00025002,-0.00023988,-0.00055442,0.00012039,0.00013746, -0.00000284,-0.00019808,0.00014526,-0.00068667,-0.00077032,-0.00115058 ,0.00083098,-0.03813286,0.01080113,0.01617484,-0.00045715,-0.00004010, 0.00038995,-0.00003820,-0.00004905,0.00005283,-0.00005357,0.00002425,0 .00009791,-0.00003058,0.00009564,0.00004407,0.00007199,0.00002750,-0.0 0000480,0.00477069,-0.00025640,-0.00126367,0.00364935,-0.01609916,-0.0 1358357,-0.00048011,0.00228577,0.00127531,-0.00183799,0.00014746,0.000 57505,0.04762562,0.00031775,-0.00044000,-0.00011808,0.01630915,-0.0113 5428,-0.01208456,-0.00029163,-0.00030604,-0.00028375,0.00002222,-0.000 16865,0.00031646,-0.00023367,0.00005908,0.00001346,0.00007689,-0.00006 500,0.00022992,0.00021430,0.00022835,0.00108788,0.01222894,-0.09616302 ,-0.08513716,-0.00026724,0.00049473,-0.00004668,0.00006545,0.00007721, -0.00000684,0.00012112,-0.00007041,-0.00004863,0.00000158,-0.00005182, -0.00003813,-0.00002740,-0.00008264,-0.00010061,-0.00025522,0.00642869 ,0.00429399,-0.01360803,-0.02224309,-0.01873943,0.00208764,0.00088767, -0.00025869,0.00012249,-0.00060946,0.00176227,-0.01690080,0.12358484,- 0.00033761,0.00022789,-0.00000009,0.01024785,-0.00880647,-0.00147419,- 0.00013191,0.00024284,-0.00012355,-0.00011011,-0.00014106,-0.00004125, -0.00004683,0.00003778,-0.00002775,0.00003311,0.00014483,-0.00007877,- 0.00030947,0.00149042,-0.00089831,0.01725534,-0.08610366,-0.14579134,0 .00016240,0.00010151,0.00022805,0.00002553,0.00006273,0.00004628,0.000 04367,-0.00002273,0.00002557,-0.00002161,-0.00003867,0.00004633,0.0000 0492,-0.00010065,-0.00000909,0.00127080,-0.00434716,-0.02451328,-0.007 52137,-0.01279861,0.00534014,0.00059754,-0.00040573,-0.00361983,0.0012 8373,0.00120005,0.00054723,-0.02241446,0.10920760,0.17010317,-0.012128 57,-0.02015418,0.01913754,-0.00126825,-0.00072396,-0.00008066,-0.00019 880,-0.00014482,-0.00068712,0.00012072,-0.00013817,-0.00000290,0.00025 034,0.00024067,-0.00055492,-0.00119029,-0.00019194,0.00006744,-0.03811 520,-0.01075743,0.01615333,-0.00077091,0.00114991,0.00083033,-0.000030 54,-0.00009565,0.00004403,-0.00005353,-0.00002426,0.00009799,-0.000038 21,0.00004902,0.00005295,-0.00045623,0.00004000,0.00039042,0.00477083, 0.00025651,-0.00127326,0.00007196,-0.00002745,-0.00000478,0.00364312,0 .01609304,-0.01359999,-0.00047962,-0.00228497,0.00127670,-0.00183760,- 0.00014624,0.00057590,0.00010159,0.00001646,-0.00003125,0.04760968,-0. 01630184,-0.01133604,0.01209945,-0.00031803,-0.00043975,0.00011820,-0. 00007651,-0.00006484,-0.00023006,0.00023343,0.00005923,-0.00001348,-0. 00002246,-0.00016874,-0.00031648,0.00029189,-0.00030612,0.00028377,-0. 01218151,-0.09598390,0.08509363,-0.00021421,0.00022695,-0.00108942,-0. 00000158,-0.00005182,0.00003822,-0.00012106,-0.00007039,0.00004860,-0. 00006547,0.00007715,0.00000686,0.00026732,0.00049437,0.00004652,0.0002 5520,0.00642866,-0.00432566,0.00002735,-0.00008250,0.00010073,0.013608 22,-0.02221612,0.01876341,-0.00208705,0.00088699,0.00025494,-0.0001209 9,-0.00061223,-0.00176130,-0.00001640,-0.00020580,0.00004894,0.0168436 9,0.12336528,0.01027117,0.00882558,-0.00150251,-0.00033710,-0.00022760 ,0.,0.00003350,-0.00014461,-0.00007841,-0.00004727,-0.00003780,-0.0000 2780,-0.00011004,0.00014103,-0.00004074,-0.00013228,-0.00024254,-0.000 12375,0.01723052,0.08605562,-0.14597854,-0.00030894,-0.00149124,-0.000 89707,-0.00002160,0.00003875,0.00004633,0.00004384,0.00002281,0.000025 53,0.00002558,-0.00006280,0.00004625,0.00016255,-0.00010173,0.00022760 ,0.00126124,0.00431512,-0.02451373,0.00000489,0.00010078,-0.00000924,- 0.00753576,0.01282077,0.00531658,0.00059917,0.00040286,-0.00362122,0.0 0128417,-0.00119898,0.00054969,-0.00003132,-0.00004860,0.00024063,-0.0 2239202,-0.10916727,0.17034035||0.00002769,0.00002082,-0.00000600,0.00 001958,-0.00001844,0.00000141,-0.00000948,0.00000798,0.00000340,0.0000 0619,-0.00001120,-0.00000145,0.00000614,0.00001156,0.00000241,-0.00001 162,-0.00000536,-0.00000055,-0.00003918,-0.00003997,0.00000158,-0.0000 2301,0.00003764,-0.00000573,0.00000211,0.00000118,0.00000246,-0.000000 06,0.00000193,0.00000155,0.00000039,-0.00000204,-0.00000235,0.00000167 ,-0.00000191,-0.00000093,0.00000214,0.00000848,0.00000840,0.00000575,- 0.00001866,0.00000800,0.00000224,0.00000248,-0.00003207,-0.00000546,-0 .00000366,0.00001831,0.00000688,-0.00000172,0.00001147,0.00000133,-0.0 0000316,-0.00000366,0.00000670,0.00001403,-0.00000626|||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:54:40 2017.