Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10616. 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-Nov-2017 ****************************************** %chk=H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 S 1.41126 0.36702 -0.78365 O 2.76418 0.52761 -0.36908 O 0.68254 -0.81574 -1.19772 C 0.07954 -1.64996 1.14796 C -0.74145 -1.56987 0.05201 C -1.56143 -0.35697 -0.19618 C -1.04554 0.90718 0.39517 C 0.16708 0.77522 1.22767 C 0.5464 -0.43723 1.74485 H -3.07055 -1.35863 -1.32704 H 0.49293 -2.59737 1.48127 H -0.96224 -2.44672 -0.55892 C -2.70345 -0.43908 -0.89394 C -1.63363 2.09938 0.2115 H 0.59356 1.7019 1.61654 H 1.29523 -0.50091 2.53675 H -1.26857 3.01632 0.64849 H -2.52668 2.24125 -0.37824 H -3.35265 0.4046 -1.08026 Add virtual bond connecting atoms C5 and O3 Dist= 3.85D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4496 calculate D2E/DX2 analytically ! ! R3 R(3,5) 2.0392 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3717 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.43 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0861 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.485 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4879 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.3408 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4768 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.342 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3716 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(13,19) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0794 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.7481 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 118.5368 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 118.6448 calculate D2E/DX2 analytically ! ! A4 A(5,4,11) 121.597 calculate D2E/DX2 analytically ! ! A5 A(9,4,11) 119.1708 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 95.3533 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 88.9174 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 95.4713 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 120.7788 calculate D2E/DX2 analytically ! ! A10 A(4,5,12) 121.4313 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 116.8092 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.8534 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 120.4827 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 123.6528 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.6469 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 123.2602 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 121.0889 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 121.2393 calculate D2E/DX2 analytically ! ! A19 A(7,8,15) 116.4695 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 120.5292 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 120.1301 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 118.5038 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 120.9804 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 123.3655 calculate D2E/DX2 analytically ! ! A25 A(6,13,19) 123.6111 calculate D2E/DX2 analytically ! ! A26 A(10,13,19) 113.0234 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 123.4409 calculate D2E/DX2 analytically ! ! A28 A(7,14,18) 123.6433 calculate D2E/DX2 analytically ! ! A29 A(17,14,18) 112.9122 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 108.836 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -53.03 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 67.7863 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,12) -175.383 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 67.7731 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -24.1595 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,12) 167.532 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,3) -103.3632 calculate D2E/DX2 analytically ! ! D9 D(11,4,5,6) 164.7041 calculate D2E/DX2 analytically ! ! D10 D(11,4,5,12) -3.6044 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) 0.3997 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,16) -172.5418 calculate D2E/DX2 analytically ! ! D13 D(11,4,9,8) 171.7552 calculate D2E/DX2 analytically ! ! D14 D(11,4,9,16) -1.1863 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -70.2179 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,13) 110.9498 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 25.369 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,13) -153.4632 calculate D2E/DX2 analytically ! ! D19 D(12,5,6,7) -165.8016 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,13) 15.3662 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) -3.9157 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,14) 176.8028 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,8) 174.8753 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,14) -4.4062 calculate D2E/DX2 analytically ! ! D25 D(5,6,13,10) -1.6811 calculate D2E/DX2 analytically ! ! D26 D(5,6,13,19) 178.2028 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,10) 179.5814 calculate D2E/DX2 analytically ! ! D28 D(7,6,13,19) -0.5347 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -18.7805 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,15) 176.2671 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) 160.5179 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,15) -4.4344 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,17) 179.2562 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,18) -0.0032 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,17) 0.0125 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,18) -179.2469 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 21.5241 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,16) -165.7119 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,4) -174.1289 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,16) -1.3649 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.411261 0.367023 -0.783648 2 8 0 2.764179 0.527614 -0.369081 3 8 0 0.682535 -0.815735 -1.197720 4 6 0 0.079537 -1.649956 1.147964 5 6 0 -0.741452 -1.569868 0.052008 6 6 0 -1.561433 -0.356969 -0.196180 7 6 0 -1.045537 0.907181 0.395167 8 6 0 0.167081 0.775223 1.227668 9 6 0 0.546401 -0.437226 1.744848 10 1 0 -3.070552 -1.358628 -1.327044 11 1 0 0.492930 -2.597368 1.481271 12 1 0 -0.962240 -2.446718 -0.558916 13 6 0 -2.703454 -0.439075 -0.893938 14 6 0 -1.633629 2.099384 0.211496 15 1 0 0.593557 1.701897 1.616535 16 1 0 1.295230 -0.500914 2.536752 17 1 0 -1.268569 3.016323 0.648488 18 1 0 -2.526675 2.241246 -0.378238 19 1 0 -3.352647 0.404601 -1.080263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424094 0.000000 3 O 1.449625 2.612369 0.000000 4 C 3.093997 3.774989 2.561594 0.000000 5 C 3.013974 4.106847 2.039185 1.371698 0.000000 6 C 3.115476 4.418518 2.499788 2.484214 1.484955 7 C 2.777991 3.904111 2.914097 2.893345 2.519126 8 C 2.400001 3.058731 2.946073 2.428067 2.776159 9 C 2.790715 3.212188 2.969934 1.430016 2.409803 10 H 4.833198 6.206423 3.794354 4.016665 2.714979 11 H 3.841979 4.283443 3.222912 1.086083 2.149941 12 H 3.687974 4.771675 2.402803 2.152572 1.091257 13 C 4.194382 5.577183 3.420391 3.657955 2.454172 14 C 3.641805 4.706192 3.981008 4.227228 3.779527 15 H 2.865555 3.167524 3.777091 3.423258 3.864510 16 H 3.433924 3.414608 3.797471 2.174153 3.385955 17 H 4.031289 4.846873 4.679739 4.882727 4.654760 18 H 4.380001 5.561453 4.507295 4.925757 4.230452 19 H 4.773281 6.159259 4.217311 4.578874 3.463944 6 7 8 9 10 6 C 0.000000 7 C 1.487923 0.000000 8 C 2.509375 1.476792 0.000000 9 C 2.866530 2.482607 1.371638 0.000000 10 H 2.135325 3.492934 4.643505 4.834031 0.000000 11 H 3.471835 3.978488 3.397773 2.176820 4.703139 12 H 2.204010 3.487958 3.853330 3.409015 2.493780 13 C 1.340828 2.494571 3.770372 4.186258 1.080703 14 C 2.491000 1.341989 2.455314 3.679414 4.048419 15 H 3.488387 2.193158 1.091707 2.143487 5.608669 16 H 3.956028 3.471067 2.148243 1.091748 5.892762 17 H 3.489747 2.135976 2.723797 4.052545 5.127384 18 H 2.777689 2.138143 3.461861 4.596249 3.762330 19 H 2.137765 2.784284 4.225209 4.887996 1.802624 11 12 13 14 15 11 H 0.000000 12 H 2.510494 0.000000 13 C 4.529538 2.678562 0.000000 14 C 5.309808 4.659543 2.968212 0.000000 15 H 4.302569 4.936000 4.664388 2.663173 0.000000 16 H 2.480493 4.297148 5.269054 4.554841 2.488277 17 H 5.942216 5.603256 4.046943 1.079355 2.476357 18 H 5.998998 4.945413 2.735200 1.079556 3.742441 19 H 5.510149 3.757109 1.080721 2.737874 4.952598 16 17 18 19 16 H 0.000000 17 H 4.744424 0.000000 18 H 5.533856 1.799372 0.000000 19 H 5.958650 3.762054 2.132682 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 16 0 1.411261 0.367023 -0.783648 2 8 0 2.764179 0.527614 -0.369081 3 8 0 0.682535 -0.815735 -1.197720 4 6 0 0.079537 -1.649956 1.147964 5 6 0 -0.741452 -1.569868 0.052008 6 6 0 -1.561433 -0.356969 -0.196180 7 6 0 -1.045537 0.907181 0.395167 8 6 0 0.167081 0.775223 1.227668 9 6 0 0.546401 -0.437226 1.744848 10 1 0 -3.070552 -1.358628 -1.327044 11 1 0 0.492930 -2.597368 1.481271 12 1 0 -0.962240 -2.446718 -0.558916 13 6 0 -2.703454 -0.439075 -0.893938 14 6 0 -1.633629 2.099384 0.211496 15 1 0 0.593557 1.701897 1.616535 16 1 0 1.295230 -0.500914 2.536752 17 1 0 -1.268569 3.016323 0.648488 18 1 0 -2.526675 2.241246 -0.378238 19 1 0 -3.352647 0.404601 -1.080263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5221356 0.9348457 0.8588867 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 346.8013408778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492498402474E-02 A.U. after 20 cycles NFock= 19 Conv=0.66D-08 -V/T= 1.0001 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 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= 57 RMS=1.41D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.80D-04 Max=3.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.06D-05 Max=8.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=4.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.55D-06 Max=8.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.61D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.28D-08 Max=8.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.00D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.31D-09 Max=4.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17524 -1.10954 -1.07944 -1.01768 -0.99443 Alpha occ. eigenvalues -- -0.90368 -0.84683 -0.77285 -0.74431 -0.72019 Alpha occ. eigenvalues -- -0.63461 -0.61017 -0.60051 -0.58198 -0.54551 Alpha occ. eigenvalues -- -0.54284 -0.52873 -0.52409 -0.51332 -0.49302 Alpha occ. eigenvalues -- -0.47584 -0.45540 -0.44217 -0.43630 -0.42846 Alpha occ. eigenvalues -- -0.40425 -0.37892 -0.34825 -0.31711 Alpha virt. eigenvalues -- -0.03221 -0.01415 0.01571 0.02691 0.04571 Alpha virt. eigenvalues -- 0.08297 0.10102 0.13399 0.13537 0.14935 Alpha virt. eigenvalues -- 0.16318 0.17527 0.18809 0.19475 0.20396 Alpha virt. eigenvalues -- 0.20958 0.21146 0.21312 0.21716 0.22106 Alpha virt. eigenvalues -- 0.22234 0.22676 0.23411 0.28098 0.29072 Alpha virt. eigenvalues -- 0.29574 0.30201 0.33282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.820655 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.616317 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.615552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.314916 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.935445 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.990486 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 3.911844 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.309681 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.026756 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841483 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832042 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852683 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 C 4.335393 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.394099 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.831643 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852357 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839523 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.840908 Mulliken charges: 1 1 S 1.179345 2 O -0.616317 3 O -0.615552 4 C -0.314916 5 C 0.064555 6 C 0.009514 7 C 0.088156 8 C -0.309681 9 C -0.026756 10 H 0.158517 11 H 0.167958 12 H 0.147317 13 C -0.335393 14 C -0.394099 15 H 0.168357 16 H 0.147643 17 H 0.160477 18 H 0.161785 19 H 0.159092 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.179345 2 O -0.616317 3 O -0.615552 4 C -0.146958 5 C 0.211872 6 C 0.009514 7 C 0.088156 8 C -0.141324 9 C 0.120887 13 C -0.017785 14 C -0.071837 APT charges: 1 1 S 1.179345 2 O -0.616317 3 O -0.615552 4 C -0.314916 5 C 0.064555 6 C 0.009514 7 C 0.088156 8 C -0.309681 9 C -0.026756 10 H 0.158517 11 H 0.167958 12 H 0.147317 13 C -0.335393 14 C -0.394099 15 H 0.168357 16 H 0.147643 17 H 0.160477 18 H 0.161785 19 H 0.159092 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.179345 2 O -0.616317 3 O -0.615552 4 C -0.146958 5 C 0.211872 6 C 0.009514 7 C 0.088156 8 C -0.141324 9 C 0.120887 13 C -0.017785 14 C -0.071837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1477 Y= 0.4555 Z= 0.0935 Tot= 2.1974 N-N= 3.468013408778D+02 E-N=-6.218449509174D+02 KE=-3.449651287061D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.990 12.757 96.836 28.622 3.875 62.943 Calling FoFJK, ICntrl= 100147 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 16 0.002431472 -0.000738708 -0.003883682 2 8 -0.000005092 -0.000003826 0.000001842 3 8 0.006628963 0.003474012 -0.005849556 4 6 -0.000002550 0.000003566 0.000002798 5 6 -0.006648162 -0.003515549 0.005832520 6 6 -0.000000020 -0.000001451 0.000004203 7 6 -0.000001004 -0.000000284 -0.000001712 8 6 -0.002405000 0.000797537 0.003892550 9 6 0.000000886 -0.000011810 -0.000003481 10 1 0.000000081 -0.000000067 -0.000000366 11 1 0.000001878 0.000000335 0.000000271 12 1 -0.000000268 -0.000000017 0.000002636 13 6 0.000001425 0.000001577 -0.000000563 14 6 0.000001551 -0.000001135 -0.000003651 15 1 0.000000559 -0.000002995 -0.000001722 16 1 -0.000002494 0.000000036 0.000003916 17 1 -0.000000898 -0.000000669 0.000001837 18 1 -0.000001079 -0.000000595 0.000001860 19 1 -0.000000248 0.000000044 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.006648162 RMS 0.001982014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013297560 RMS 0.002352560 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01874 0.00183 0.00695 0.01054 0.01166 Eigenvalues --- 0.01704 0.01822 0.01937 0.01985 0.02085 Eigenvalues --- 0.02341 0.02851 0.03836 0.04392 0.04467 Eigenvalues --- 0.04571 0.06735 0.07853 0.08528 0.08564 Eigenvalues --- 0.08694 0.10184 0.10510 0.10692 0.10805 Eigenvalues --- 0.10964 0.13791 0.13902 0.14876 0.15525 Eigenvalues --- 0.17904 0.18909 0.26001 0.26324 0.26852 Eigenvalues --- 0.26931 0.27262 0.27934 0.27946 0.28090 Eigenvalues --- 0.31216 0.37005 0.37835 0.39123 0.45924 Eigenvalues --- 0.49643 0.57325 0.60549 0.72643 0.75567 Eigenvalues --- 0.77077 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D6 D17 1 0.76495 -0.22026 0.21660 0.20580 -0.19341 D31 D38 D9 D18 R2 1 0.18082 -0.17949 0.16319 -0.15904 -0.12828 RFO step: Lambda0=5.177092166D-03 Lambda=-1.42577674D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.05901592 RMS(Int)= 0.00767973 Iteration 2 RMS(Cart)= 0.01166048 RMS(Int)= 0.00090351 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00090348 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69115 0.00000 0.00000 0.01155 0.01155 2.70270 R2 2.73939 -0.00049 0.00000 0.04351 0.04351 2.78290 R3 3.85350 0.01330 0.00000 -0.26843 -0.26843 3.58507 R4 2.59213 0.00065 0.00000 0.03469 0.03456 2.62669 R5 2.70234 0.00073 0.00000 -0.03750 -0.03743 2.66491 R6 2.05240 0.00000 0.00000 -0.00167 -0.00167 2.05073 R7 2.80616 0.00050 0.00000 0.00979 0.00953 2.81568 R8 2.06218 0.00000 0.00000 0.00001 0.00001 2.06218 R9 2.81177 0.00071 0.00000 0.00020 0.00014 2.81190 R10 2.53380 0.00000 0.00000 -0.00233 -0.00233 2.53147 R11 2.79073 0.00026 0.00000 0.00185 0.00206 2.79279 R12 2.53599 0.00000 0.00000 -0.00149 -0.00149 2.53450 R13 2.59202 0.00009 0.00000 0.03201 0.03221 2.62423 R14 2.06303 0.00000 0.00000 -0.00040 -0.00040 2.06263 R15 2.06310 0.00000 0.00000 0.00080 0.00080 2.06390 R16 2.04223 0.00000 0.00000 0.00020 0.00020 2.04243 R17 2.04227 0.00000 0.00000 0.00098 0.00098 2.04325 R18 2.03969 0.00000 0.00000 -0.00026 -0.00026 2.03943 R19 2.04007 0.00000 0.00000 -0.00065 -0.00065 2.03941 A1 2.28199 -0.00001 0.00000 -0.04247 -0.04247 2.23952 A2 2.06886 0.01258 0.00000 0.02847 0.02847 2.09733 A3 2.07074 0.00096 0.00000 -0.01276 -0.01506 2.05568 A4 2.12227 -0.00063 0.00000 -0.00960 -0.00856 2.11371 A5 2.07992 -0.00015 0.00000 0.01954 0.02057 2.10050 A6 1.66423 0.00314 0.00000 0.05713 0.05809 1.72232 A7 1.55190 0.00286 0.00000 0.04465 0.04572 1.59762 A8 1.66629 -0.00453 0.00000 -0.00529 -0.00571 1.66057 A9 2.10799 -0.00166 0.00000 -0.02801 -0.03211 2.07588 A10 2.11938 0.00072 0.00000 -0.00136 -0.00216 2.11722 A11 2.03871 0.00063 0.00000 0.01001 0.00922 2.04793 A12 2.02202 0.00084 0.00000 -0.01123 -0.01343 2.00859 A13 2.10282 -0.00038 0.00000 0.00290 0.00400 2.10682 A14 2.15815 -0.00047 0.00000 0.00839 0.00948 2.16763 A15 2.01842 0.00028 0.00000 -0.01046 -0.01226 2.00616 A16 2.15130 -0.00014 0.00000 0.00211 0.00300 2.15429 A17 2.11340 -0.00015 0.00000 0.00842 0.00931 2.12271 A18 2.11602 -0.00058 0.00000 -0.02069 -0.02455 2.09148 A19 2.03278 0.00032 0.00000 0.00150 -0.00039 2.03238 A20 2.10363 0.00037 0.00000 -0.01005 -0.01156 2.09207 A21 2.09667 0.00030 0.00000 -0.00660 -0.00857 2.08810 A22 2.06828 -0.00014 0.00000 0.01556 0.01640 2.08468 A23 2.11151 -0.00005 0.00000 -0.01131 -0.01041 2.10109 A24 2.15313 0.00000 0.00000 0.00182 0.00181 2.15495 A25 2.15742 0.00000 0.00000 -0.00211 -0.00211 2.15531 A26 1.97263 0.00000 0.00000 0.00029 0.00029 1.97292 A27 2.15445 0.00000 0.00000 -0.00062 -0.00062 2.15383 A28 2.15798 0.00000 0.00000 0.00051 0.00051 2.15849 A29 1.97069 0.00000 0.00000 0.00010 0.00010 1.97079 D1 1.89955 -0.00001 0.00000 -0.06347 -0.06347 1.83608 D2 -0.92555 0.00092 0.00000 0.05129 0.05115 -0.87439 D3 1.18309 -0.00036 0.00000 0.02944 0.02972 1.21281 D4 -3.06101 0.00042 0.00000 0.04371 0.04356 -3.01745 D5 1.18286 0.00491 0.00000 -0.05135 -0.05175 1.13111 D6 -0.42166 -0.00012 0.00000 -0.13461 -0.13371 -0.55537 D7 2.92398 0.00166 0.00000 -0.02156 -0.02172 2.90226 D8 -1.80403 0.00363 0.00000 -0.03200 -0.03251 -1.83654 D9 2.87463 -0.00140 0.00000 -0.11526 -0.11446 2.76016 D10 -0.06291 0.00038 0.00000 -0.00222 -0.00248 -0.06539 D11 0.00698 0.00064 0.00000 0.00382 0.00391 0.01088 D12 -3.01142 -0.00031 0.00000 0.02602 0.02635 -2.98507 D13 2.99769 0.00184 0.00000 -0.01759 -0.01778 2.97991 D14 -0.02071 0.00089 0.00000 0.00460 0.00466 -0.01604 D15 -1.22553 -0.00508 0.00000 0.04244 0.04271 -1.18283 D16 1.93644 -0.00423 0.00000 0.03923 0.03974 1.97618 D17 0.44277 0.00021 0.00000 0.13452 0.13368 0.57646 D18 -2.67844 0.00107 0.00000 0.13131 0.13071 -2.54772 D19 -2.89378 -0.00146 0.00000 0.02548 0.02507 -2.86871 D20 0.26819 -0.00061 0.00000 0.02227 0.02210 0.29029 D21 -0.06834 -0.00087 0.00000 -0.00959 -0.00945 -0.07779 D22 3.08579 -0.00004 0.00000 -0.01524 -0.01489 3.07090 D23 3.05215 -0.00175 0.00000 -0.00635 -0.00645 3.04570 D24 -0.07690 -0.00093 0.00000 -0.01200 -0.01189 -0.08879 D25 -0.02934 -0.00046 0.00000 0.00174 0.00161 -0.02773 D26 3.11023 -0.00046 0.00000 -0.00075 -0.00088 3.10935 D27 3.13429 0.00045 0.00000 -0.00148 -0.00135 3.13293 D28 -0.00933 0.00045 0.00000 -0.00398 -0.00385 -0.01318 D29 -0.32778 0.00104 0.00000 -0.11710 -0.11646 -0.44424 D30 3.07644 0.00052 0.00000 0.00655 0.00693 3.08337 D31 2.80157 0.00023 0.00000 -0.11162 -0.11117 2.69039 D32 -0.07740 -0.00029 0.00000 0.01202 0.01222 -0.06518 D33 3.12861 -0.00044 0.00000 -0.00081 -0.00089 3.12772 D34 -0.00006 -0.00043 0.00000 0.00023 0.00014 0.00009 D35 0.00022 0.00043 0.00000 -0.00662 -0.00654 -0.00632 D36 -3.12845 0.00044 0.00000 -0.00559 -0.00550 -3.13395 D37 0.37567 -0.00094 0.00000 0.12649 0.12608 0.50175 D38 -2.89222 0.00003 0.00000 0.10567 0.10534 -2.78688 D39 -3.03912 -0.00041 0.00000 -0.00050 0.00002 -3.03910 D40 -0.02382 0.00056 0.00000 -0.02133 -0.02072 -0.04454 Item Value Threshold Converged? Maximum Force 0.013298 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.206982 0.001800 NO RMS Displacement 0.061686 0.001200 NO Predicted change in Energy= 2.363133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.430549 0.367061 -0.738499 2 8 0 2.786978 0.418084 -0.287957 3 8 0 0.653149 -0.809407 -1.163077 4 6 0 0.074458 -1.630751 1.142948 5 6 0 -0.677486 -1.535277 -0.022179 6 6 0 -1.552835 -0.345842 -0.219905 7 6 0 -1.038015 0.920851 0.367104 8 6 0 0.211385 0.784887 1.144696 9 6 0 0.531607 -0.432918 1.730228 10 1 0 -3.079930 -1.380723 -1.295367 11 1 0 0.437867 -2.589408 1.498708 12 1 0 -0.872974 -2.410323 -0.644215 13 6 0 -2.720813 -0.455867 -0.866619 14 6 0 -1.650051 2.105293 0.221080 15 1 0 0.641357 1.707370 1.539045 16 1 0 1.243756 -0.478030 2.557054 17 1 0 -1.282944 3.021590 0.657369 18 1 0 -2.566071 2.241189 -0.333119 19 1 0 -3.403463 0.370255 -1.010127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430207 0.000000 3 O 1.472649 2.612622 0.000000 4 C 3.061059 3.688221 2.515401 0.000000 5 C 2.928450 3.986072 1.897136 1.389984 0.000000 6 C 3.110909 4.407061 2.443529 2.481218 1.489996 7 C 2.760951 3.913112 2.862741 2.889672 2.512785 8 C 2.281964 2.969969 2.839497 2.419517 2.744969 9 C 2.746394 3.143879 2.920228 1.410208 2.397506 10 H 4.869217 6.218616 3.778860 3.994754 2.723349 11 H 3.838127 4.213727 3.209338 1.085198 2.160626 12 H 3.609567 4.639187 2.271828 2.167790 1.091261 13 C 4.234079 5.606638 3.405363 3.637616 2.460363 14 C 3.665015 4.774203 3.964354 4.216847 3.776084 15 H 2.757982 3.099014 3.692665 3.409006 3.832953 16 H 3.407308 3.358369 3.781270 2.166961 3.385467 17 H 4.044504 4.923022 4.662512 4.870586 4.646870 18 H 4.432793 5.655164 4.512022 4.913562 4.233808 19 H 4.841638 6.232605 4.227422 4.553646 3.469588 6 7 8 9 10 6 C 0.000000 7 C 1.487996 0.000000 8 C 2.500632 1.477882 0.000000 9 C 2.855783 2.480828 1.388683 0.000000 10 H 2.135326 3.497209 4.634278 4.805805 0.000000 11 H 3.456894 3.972489 3.400366 2.170907 4.652169 12 H 2.214573 3.485215 3.819085 3.394254 2.520859 13 C 1.339595 2.499847 3.765985 4.162016 1.080809 14 C 2.492385 1.341199 2.462008 3.671467 4.061585 15 H 3.481963 2.193706 1.091495 2.151611 5.605193 16 H 3.943336 3.458211 2.157662 1.092169 5.860910 17 H 3.490279 2.134795 2.733742 4.046881 5.140301 18 H 2.780682 2.137419 3.466845 4.582996 3.782620 19 H 2.135900 2.792000 4.228748 4.862037 1.803318 11 12 13 14 15 11 H 0.000000 12 H 2.518431 0.000000 13 C 4.485981 2.698864 0.000000 14 C 5.294521 4.662979 2.981469 0.000000 15 H 4.301783 4.900533 4.665941 2.673187 0.000000 16 H 2.495490 4.296793 5.238304 4.528184 2.484995 17 H 5.928941 5.600703 4.059891 1.079220 2.491478 18 H 5.976111 4.959831 2.753666 1.079211 3.752007 19 H 5.459823 3.777417 1.081241 2.756933 4.964546 16 17 18 19 16 H 0.000000 17 H 4.715968 0.000000 18 H 5.501094 1.799029 0.000000 19 H 5.919544 3.782422 2.158694 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 16 0 1.400823 0.366839 -0.788602 2 8 0 2.763989 0.467744 -0.367784 3 8 0 0.642244 -0.844363 -1.143907 4 6 0 0.125620 -1.571590 1.208003 5 6 0 -0.650047 -1.545833 0.054862 6 6 0 -1.555494 -0.385897 -0.179236 7 6 0 -1.058358 0.917174 0.339409 8 6 0 0.208179 0.843991 1.097475 9 6 0 0.566663 -0.338524 1.731184 10 1 0 -3.078865 -1.501696 -1.176206 11 1 0 0.517126 -2.504874 1.599611 12 1 0 -0.837457 -2.452460 -0.522853 13 6 0 -2.732649 -0.550636 -0.797041 14 6 0 -1.699521 2.080182 0.151961 15 1 0 0.624625 1.792639 1.440988 16 1 0 1.295061 -0.330332 2.544942 17 1 0 -1.344985 3.023213 0.538888 18 1 0 -2.628620 2.170731 -0.389585 19 1 0 -3.436288 0.253101 -0.964325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5741442 0.9435117 0.8590900 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 348.2281484906 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 0.022511 -0.005167 -0.007819 Ang= 2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.630133988079E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0002 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 16 0.000912783 0.004903278 0.002941182 2 8 0.000499587 0.000118158 0.000518826 3 8 -0.004373788 -0.006143393 -0.000447709 4 6 0.005045807 0.001861204 0.005221510 5 6 -0.000284657 0.001829778 -0.006265150 6 6 -0.001609141 0.000519477 -0.000406323 7 6 -0.000739150 0.000197412 -0.000048553 8 6 0.001023921 0.004136170 -0.003579595 9 6 0.000698200 -0.006969704 0.000810511 10 1 -0.000001500 0.000002673 0.000031050 11 1 -0.000306389 0.000005464 0.000408299 12 1 -0.000607989 -0.000630333 0.000104667 13 6 0.000155269 0.000131979 0.000161084 14 6 0.000081430 -0.000211136 -0.000074906 15 1 -0.000191027 0.000282396 0.000519962 16 1 -0.000377348 -0.000050167 0.000226921 17 1 0.000010510 -0.000000407 0.000009901 18 1 0.000024564 0.000005556 -0.000065271 19 1 0.000038919 0.000011592 -0.000066405 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969704 RMS 0.002200721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007248257 RMS 0.001523670 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04310 0.00201 0.00735 0.01066 0.01285 Eigenvalues --- 0.01708 0.01822 0.01937 0.01987 0.02089 Eigenvalues --- 0.02344 0.02849 0.03969 0.04391 0.04465 Eigenvalues --- 0.04583 0.06749 0.07818 0.08528 0.08568 Eigenvalues --- 0.08707 0.10162 0.10482 0.10689 0.10802 Eigenvalues --- 0.10926 0.13746 0.13890 0.14874 0.15508 Eigenvalues --- 0.17897 0.18881 0.26000 0.26321 0.26852 Eigenvalues --- 0.26931 0.27258 0.27926 0.27945 0.28089 Eigenvalues --- 0.30946 0.36964 0.37789 0.39117 0.45915 Eigenvalues --- 0.49642 0.57265 0.60463 0.72619 0.75567 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D6 D38 1 -0.76690 0.20928 -0.20115 -0.18230 0.17736 D17 D31 R2 D9 D18 1 0.17414 -0.16517 0.16483 -0.15565 0.14415 RFO step: Lambda0=1.020703427D-03 Lambda=-6.30993509D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02256353 RMS(Int)= 0.00027992 Iteration 2 RMS(Cart)= 0.00039408 RMS(Int)= 0.00010127 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70270 0.00064 0.00000 -0.00172 -0.00172 2.70097 R2 2.78290 0.00575 0.00000 -0.00513 -0.00513 2.77778 R3 3.58507 -0.00432 0.00000 0.10985 0.10985 3.69492 R4 2.62669 0.00561 0.00000 -0.00465 -0.00466 2.62203 R5 2.66491 -0.00318 0.00000 0.00562 0.00563 2.67054 R6 2.05073 0.00003 0.00000 0.00048 0.00048 2.05121 R7 2.81568 0.00098 0.00000 -0.00310 -0.00312 2.81257 R8 2.06218 0.00055 0.00000 0.00070 0.00070 2.06289 R9 2.81190 0.00025 0.00000 0.00013 0.00012 2.81202 R10 2.53147 -0.00024 0.00000 0.00050 0.00050 2.53197 R11 2.79279 0.00119 0.00000 -0.00007 -0.00006 2.79273 R12 2.53450 -0.00022 0.00000 0.00044 0.00044 2.53494 R13 2.62423 0.00515 0.00000 -0.00337 -0.00335 2.62088 R14 2.06263 0.00035 0.00000 0.00036 0.00036 2.06299 R15 2.06390 -0.00007 0.00000 -0.00046 -0.00046 2.06344 R16 2.04243 -0.00001 0.00000 0.00003 0.00003 2.04246 R17 2.04325 -0.00001 0.00000 -0.00018 -0.00018 2.04306 R18 2.03943 0.00001 0.00000 0.00015 0.00015 2.03958 R19 2.03941 0.00001 0.00000 0.00021 0.00021 2.03962 A1 2.23952 0.00038 0.00000 0.00763 0.00763 2.24715 A2 2.09733 -0.00725 0.00000 -0.02037 -0.02037 2.07696 A3 2.05568 -0.00040 0.00000 0.00606 0.00572 2.06140 A4 2.11371 0.00048 0.00000 0.00144 0.00153 2.11524 A5 2.10050 -0.00009 0.00000 -0.00446 -0.00438 2.09612 A6 1.72232 -0.00157 0.00000 -0.02575 -0.02565 1.69667 A7 1.59762 -0.00097 0.00000 -0.00973 -0.00956 1.58806 A8 1.66057 0.00213 0.00000 0.00715 0.00709 1.66766 A9 2.07588 0.00077 0.00000 0.01279 0.01236 2.08823 A10 2.11722 -0.00049 0.00000 -0.00135 -0.00138 2.11584 A11 2.04793 -0.00014 0.00000 -0.00258 -0.00260 2.04533 A12 2.00859 -0.00069 0.00000 0.00455 0.00426 2.01286 A13 2.10682 0.00049 0.00000 -0.00125 -0.00110 2.10571 A14 2.16763 0.00021 0.00000 -0.00335 -0.00321 2.16442 A15 2.00616 0.00048 0.00000 0.00579 0.00553 2.01169 A16 2.15429 -0.00033 0.00000 -0.00230 -0.00217 2.15212 A17 2.12271 -0.00014 0.00000 -0.00349 -0.00336 2.11935 A18 2.09148 0.00004 0.00000 0.00835 0.00797 2.09945 A19 2.03238 -0.00008 0.00000 0.00091 0.00086 2.03324 A20 2.09207 -0.00012 0.00000 0.00162 0.00157 2.09364 A21 2.08810 -0.00021 0.00000 0.00409 0.00381 2.09191 A22 2.08468 0.00006 0.00000 -0.00286 -0.00277 2.08191 A23 2.10109 0.00014 0.00000 0.00055 0.00065 2.10174 A24 2.15495 -0.00001 0.00000 -0.00054 -0.00054 2.15441 A25 2.15531 0.00001 0.00000 0.00059 0.00059 2.15590 A26 1.97292 0.00000 0.00000 -0.00005 -0.00005 1.97287 A27 2.15383 -0.00001 0.00000 0.00010 0.00010 2.15393 A28 2.15849 0.00000 0.00000 -0.00001 -0.00001 2.15848 A29 1.97079 0.00001 0.00000 -0.00008 -0.00008 1.97071 D1 1.83608 -0.00068 0.00000 0.02165 0.02165 1.85773 D2 -0.87439 -0.00092 0.00000 -0.03101 -0.03102 -0.90541 D3 1.21281 -0.00051 0.00000 -0.02287 -0.02284 1.18997 D4 -3.01745 -0.00060 0.00000 -0.02604 -0.02605 -3.04350 D5 1.13111 -0.00174 0.00000 0.02516 0.02509 1.15621 D6 -0.55537 0.00012 0.00000 0.04849 0.04861 -0.50676 D7 2.90226 -0.00034 0.00000 0.01661 0.01664 2.91891 D8 -1.83654 -0.00165 0.00000 0.00585 0.00575 -1.83079 D9 2.76016 0.00021 0.00000 0.02917 0.02926 2.78943 D10 -0.06539 -0.00025 0.00000 -0.00270 -0.00271 -0.06809 D11 0.01088 -0.00044 0.00000 -0.00757 -0.00755 0.00333 D12 -2.98507 -0.00038 0.00000 -0.02146 -0.02143 -3.00650 D13 2.97991 -0.00046 0.00000 0.01220 0.01218 2.99209 D14 -0.01604 -0.00041 0.00000 -0.00169 -0.00170 -0.01775 D15 -1.18283 0.00210 0.00000 -0.00992 -0.00990 -1.19273 D16 1.97618 0.00181 0.00000 -0.00689 -0.00685 1.96933 D17 0.57646 -0.00015 0.00000 -0.04337 -0.04347 0.53298 D18 -2.54772 -0.00045 0.00000 -0.04034 -0.04042 -2.58814 D19 -2.86871 0.00022 0.00000 -0.01267 -0.01270 -2.88141 D20 0.29029 -0.00008 0.00000 -0.00964 -0.00964 0.28065 D21 -0.07779 0.00033 0.00000 -0.00095 -0.00095 -0.07874 D22 3.07090 0.00001 0.00000 -0.00130 -0.00128 3.06961 D23 3.04570 0.00064 0.00000 -0.00407 -0.00409 3.04161 D24 -0.08879 0.00032 0.00000 -0.00442 -0.00443 -0.09322 D25 -0.02773 0.00018 0.00000 -0.00169 -0.00170 -0.02943 D26 3.10935 0.00023 0.00000 -0.00009 -0.00010 3.10924 D27 3.13293 -0.00014 0.00000 0.00154 0.00155 3.13448 D28 -0.01318 -0.00009 0.00000 0.00314 0.00315 -0.01003 D29 -0.44424 -0.00038 0.00000 0.04165 0.04170 -0.40255 D30 3.08337 0.00009 0.00000 0.01154 0.01155 3.09492 D31 2.69039 -0.00007 0.00000 0.04200 0.04203 2.73243 D32 -0.06518 0.00040 0.00000 0.01189 0.01189 -0.05329 D33 3.12772 0.00017 0.00000 0.00040 0.00039 3.12811 D34 0.00009 0.00011 0.00000 -0.00064 -0.00065 -0.00057 D35 -0.00632 -0.00017 0.00000 -0.00001 0.00000 -0.00632 D36 -3.13395 -0.00023 0.00000 -0.00106 -0.00105 -3.13500 D37 0.50175 0.00029 0.00000 -0.03965 -0.03969 0.46205 D38 -2.78688 0.00022 0.00000 -0.02592 -0.02594 -2.81282 D39 -3.03910 -0.00018 0.00000 -0.00860 -0.00860 -3.04770 D40 -0.04454 -0.00025 0.00000 0.00514 0.00516 -0.03938 Item Value Threshold Converged? Maximum Force 0.007248 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.092413 0.001800 NO RMS Displacement 0.022600 0.001200 NO Predicted change in Energy= 2.040688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.422930 0.376200 -0.752273 2 8 0 2.774853 0.466987 -0.297362 3 8 0 0.674882 -0.813731 -1.182622 4 6 0 0.082774 -1.638948 1.140712 5 6 0 -0.699618 -1.547827 -0.001551 6 6 0 -1.557386 -0.349996 -0.212761 7 6 0 -1.038976 0.915615 0.373581 8 6 0 0.199059 0.781344 1.169373 9 6 0 0.540013 -0.439609 1.731999 10 1 0 -3.085741 -1.373456 -1.297225 11 1 0 0.457291 -2.595714 1.490772 12 1 0 -0.908770 -2.425675 -0.615799 13 6 0 -2.721003 -0.450365 -0.869378 14 6 0 -1.640642 2.103472 0.211011 15 1 0 0.622114 1.703953 1.571364 16 1 0 1.258617 -0.488814 2.552666 17 1 0 -1.272762 3.020417 0.645480 18 1 0 -2.547925 2.241972 -0.356960 19 1 0 -3.393186 0.382208 -1.023856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429294 0.000000 3 O 1.469936 2.614154 0.000000 4 C 3.072496 3.708141 2.535638 0.000000 5 C 2.961532 4.027273 1.955268 1.387518 0.000000 6 C 3.114598 4.409412 2.477640 2.486647 1.488346 7 C 2.760343 3.898297 2.889587 2.893546 2.514842 8 C 2.314028 2.980746 2.881414 2.423254 2.757484 9 C 2.759836 3.151941 2.941627 1.413189 2.402088 10 H 4.866866 6.223626 3.803775 4.006683 2.720801 11 H 3.846555 4.236585 3.220225 1.085452 2.159522 12 H 3.647733 4.694461 2.329722 2.165047 1.091633 13 C 4.227187 5.601176 3.429605 3.648885 2.458362 14 C 3.646486 4.736362 3.976674 4.223769 3.776598 15 H 2.793479 3.107492 3.731750 3.413406 3.846441 16 H 3.420215 3.366777 3.794561 2.167724 3.388247 17 H 4.026456 4.877719 4.672896 4.877747 4.649300 18 H 4.405118 5.611247 4.517247 4.921905 4.231445 19 H 4.823771 6.211255 4.243189 4.566479 3.467773 6 7 8 9 10 6 C 0.000000 7 C 1.488058 0.000000 8 C 2.505059 1.477851 0.000000 9 C 2.861678 2.484982 1.386911 0.000000 10 H 2.135276 3.495810 4.638661 4.816052 0.000000 11 H 3.464708 3.976979 3.402132 2.171134 4.671179 12 H 2.211693 3.487125 3.833939 3.399350 2.512112 13 C 1.339860 2.498012 3.768339 4.171511 1.080826 14 C 2.491188 1.341431 2.459875 3.679120 4.056121 15 H 3.485976 2.194397 1.091687 2.151140 5.607802 16 H 3.949269 3.464067 2.156261 1.091928 5.871771 17 H 3.489594 2.135129 2.730232 4.054436 5.134892 18 H 2.778535 2.137719 3.465408 4.592384 3.774210 19 H 2.136390 2.789204 4.227741 4.872389 1.803222 11 12 13 14 15 11 H 0.000000 12 H 2.516481 0.000000 13 C 4.502709 2.692646 0.000000 14 C 5.302967 4.661805 2.975988 0.000000 15 H 4.303580 4.917430 4.666341 2.670251 0.000000 16 H 2.491740 4.299786 5.248737 4.539713 2.485220 17 H 5.937047 5.602074 4.054445 1.079299 2.486140 18 H 5.987374 4.953862 2.746125 1.079322 3.749273 19 H 5.478827 3.771345 1.081143 2.749374 4.960324 16 17 18 19 16 H 0.000000 17 H 4.728629 0.000000 18 H 5.514787 1.799140 0.000000 19 H 5.932070 3.773994 2.148939 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 16 0 1.400979 0.372203 -0.788534 2 8 0 2.758829 0.489549 -0.358003 3 8 0 0.659681 -0.836641 -1.175683 4 6 0 0.113804 -1.607157 1.177566 5 6 0 -0.687565 -1.554468 0.046089 6 6 0 -1.562032 -0.371967 -0.182321 7 6 0 -1.048711 0.914114 0.362485 8 6 0 0.203212 0.814176 1.141424 9 6 0 0.566790 -0.387856 1.730024 10 1 0 -3.095730 -1.440006 -1.215019 11 1 0 0.504591 -2.550308 1.546291 12 1 0 -0.896503 -2.450312 -0.541678 13 6 0 -2.734699 -0.502124 -0.817252 14 6 0 -1.666242 2.090702 0.178820 15 1 0 0.622145 1.751533 1.512420 16 1 0 1.298814 -0.407755 2.539994 17 1 0 -1.301895 3.022646 0.583316 18 1 0 -2.583915 2.204422 -0.377850 19 1 0 -3.418596 0.318767 -0.982456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5556613 0.9413555 0.8581695 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 347.6231410588 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010283 0.000613 0.003738 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642848165319E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0002 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 16 0.000046682 -0.000739177 -0.000298166 2 8 0.000060359 0.000013628 -0.000199310 3 8 0.000666643 0.001038862 -0.000179100 4 6 -0.000717087 -0.000322882 -0.000905637 5 6 -0.000653372 -0.000584324 0.001469805 6 6 0.000567242 -0.000031119 -0.000019694 7 6 0.000114264 -0.000063228 0.000008686 8 6 -0.000584104 -0.000466235 0.000636530 9 6 0.000011438 0.001021544 -0.000023001 10 1 -0.000001601 -0.000003664 -0.000013162 11 1 0.000128765 -0.000004932 -0.000118336 12 1 0.000181167 0.000178461 -0.000064226 13 6 0.000003929 -0.000029430 -0.000099846 14 6 -0.000000105 0.000045211 -0.000033736 15 1 0.000074000 -0.000040254 -0.000115951 16 1 0.000112699 -0.000018894 -0.000062528 17 1 -0.000001919 -0.000000539 -0.000004438 18 1 0.000001889 0.000003699 0.000007585 19 1 -0.000010888 0.000003272 0.000014525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469805 RMS 0.000399645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001723083 RMS 0.000301440 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05601 0.00195 0.00783 0.01067 0.01342 Eigenvalues --- 0.01708 0.01823 0.01937 0.01991 0.02115 Eigenvalues --- 0.02429 0.02853 0.03985 0.04401 0.04485 Eigenvalues --- 0.04589 0.06757 0.07872 0.08528 0.08573 Eigenvalues --- 0.08722 0.10182 0.10497 0.10692 0.10805 Eigenvalues --- 0.10942 0.13771 0.13899 0.14875 0.15522 Eigenvalues --- 0.17902 0.18896 0.26000 0.26330 0.26852 Eigenvalues --- 0.26931 0.27261 0.27932 0.27946 0.28090 Eigenvalues --- 0.31433 0.36991 0.37813 0.39122 0.45920 Eigenvalues --- 0.49642 0.57299 0.60506 0.72609 0.75566 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D6 D17 1 0.76177 -0.20745 0.20163 0.18713 -0.17620 D38 R2 D31 D9 D18 1 -0.17428 -0.17107 0.17081 0.15577 -0.14747 RFO step: Lambda0=4.587169003D-05 Lambda=-2.18658420D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00553664 RMS(Int)= 0.00001912 Iteration 2 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70097 -0.00001 0.00000 0.00069 0.00069 2.70167 R2 2.77778 -0.00068 0.00000 0.00270 0.00270 2.78047 R3 3.69492 0.00107 0.00000 -0.02236 -0.02236 3.67256 R4 2.62203 -0.00088 0.00000 0.00186 0.00186 2.62389 R5 2.67054 0.00062 0.00000 -0.00205 -0.00205 2.66849 R6 2.05121 0.00001 0.00000 -0.00006 -0.00006 2.05115 R7 2.81257 -0.00024 0.00000 0.00044 0.00044 2.81301 R8 2.06289 -0.00014 0.00000 -0.00014 -0.00014 2.06275 R9 2.81202 -0.00013 0.00000 -0.00011 -0.00011 2.81191 R10 2.53197 0.00006 0.00000 -0.00002 -0.00002 2.53194 R11 2.79273 -0.00030 0.00000 -0.00003 -0.00004 2.79270 R12 2.53494 0.00005 0.00000 -0.00008 -0.00008 2.53486 R13 2.62088 -0.00057 0.00000 0.00195 0.00195 2.62284 R14 2.06299 -0.00005 0.00000 0.00003 0.00003 2.06302 R15 2.06344 0.00003 0.00000 0.00007 0.00007 2.06351 R16 2.04246 0.00001 0.00000 0.00000 0.00000 2.04247 R17 2.04306 0.00001 0.00000 0.00005 0.00005 2.04312 R18 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R19 2.03962 -0.00001 0.00000 -0.00004 -0.00004 2.03959 A1 2.24715 -0.00005 0.00000 -0.00218 -0.00218 2.24496 A2 2.07696 0.00172 0.00000 0.00409 0.00409 2.08105 A3 2.06140 -0.00001 0.00000 -0.00093 -0.00094 2.06046 A4 2.11524 -0.00005 0.00000 -0.00067 -0.00067 2.11457 A5 2.09612 0.00006 0.00000 0.00116 0.00116 2.09728 A6 1.69667 0.00023 0.00000 0.00407 0.00406 1.70073 A7 1.58806 0.00013 0.00000 -0.00140 -0.00140 1.58666 A8 1.66766 -0.00045 0.00000 -0.00050 -0.00050 1.66717 A9 2.08823 -0.00004 0.00000 -0.00079 -0.00079 2.08744 A10 2.11584 0.00013 0.00000 -0.00027 -0.00027 2.11556 A11 2.04533 -0.00007 0.00000 0.00043 0.00043 2.04576 A12 2.01286 0.00024 0.00000 -0.00065 -0.00066 2.01220 A13 2.10571 -0.00016 0.00000 0.00012 0.00012 2.10584 A14 2.16442 -0.00008 0.00000 0.00058 0.00058 2.16500 A15 2.01169 -0.00015 0.00000 -0.00092 -0.00093 2.01076 A16 2.15212 0.00008 0.00000 0.00037 0.00037 2.15249 A17 2.11935 0.00007 0.00000 0.00056 0.00057 2.11992 A18 2.09945 0.00009 0.00000 -0.00112 -0.00114 2.09831 A19 2.03324 0.00000 0.00000 -0.00016 -0.00017 2.03307 A20 2.09364 -0.00001 0.00000 -0.00089 -0.00090 2.09275 A21 2.09191 -0.00001 0.00000 -0.00088 -0.00088 2.09103 A22 2.08191 -0.00001 0.00000 0.00089 0.00089 2.08280 A23 2.10174 0.00002 0.00000 -0.00031 -0.00031 2.10143 A24 2.15441 0.00001 0.00000 0.00013 0.00013 2.15454 A25 2.15590 -0.00001 0.00000 -0.00014 -0.00014 2.15576 A26 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A27 2.15393 0.00000 0.00000 0.00000 0.00000 2.15393 A28 2.15848 0.00001 0.00000 0.00002 0.00002 2.15850 A29 1.97071 -0.00001 0.00000 -0.00002 -0.00002 1.97068 D1 1.85773 0.00044 0.00000 -0.00281 -0.00281 1.85492 D2 -0.90541 0.00031 0.00000 0.00988 0.00988 -0.89554 D3 1.18997 0.00031 0.00000 0.00924 0.00923 1.19921 D4 -3.04350 0.00023 0.00000 0.00947 0.00947 -3.03403 D5 1.15621 0.00042 0.00000 -0.00529 -0.00529 1.15091 D6 -0.50676 0.00014 0.00000 -0.00589 -0.00589 -0.51265 D7 2.91891 0.00006 0.00000 -0.00334 -0.00334 2.91556 D8 -1.83079 0.00038 0.00000 -0.00219 -0.00219 -1.83298 D9 2.78943 0.00010 0.00000 -0.00279 -0.00279 2.78664 D10 -0.06809 0.00002 0.00000 -0.00024 -0.00024 -0.06833 D11 0.00333 0.00008 0.00000 0.00067 0.00067 0.00400 D12 -3.00650 0.00006 0.00000 0.00331 0.00331 -3.00319 D13 2.99209 0.00011 0.00000 -0.00257 -0.00257 2.98952 D14 -0.01775 0.00009 0.00000 0.00007 0.00007 -0.01768 D15 -1.19273 -0.00044 0.00000 -0.00071 -0.00071 -1.19344 D16 1.96933 -0.00038 0.00000 -0.00312 -0.00312 1.96621 D17 0.53298 -0.00010 0.00000 0.00310 0.00309 0.53608 D18 -2.58814 -0.00004 0.00000 0.00068 0.00068 -2.58746 D19 -2.88141 0.00000 0.00000 0.00055 0.00054 -2.88087 D20 0.28065 0.00006 0.00000 -0.00187 -0.00187 0.27878 D21 -0.07874 -0.00002 0.00000 0.00446 0.00446 -0.07428 D22 3.06961 0.00001 0.00000 0.00301 0.00302 3.07263 D23 3.04161 -0.00008 0.00000 0.00695 0.00695 3.04856 D24 -0.09322 -0.00005 0.00000 0.00551 0.00551 -0.08771 D25 -0.02943 -0.00004 0.00000 0.00171 0.00171 -0.02772 D26 3.10924 -0.00004 0.00000 0.00159 0.00159 3.11083 D27 3.13448 0.00002 0.00000 -0.00091 -0.00091 3.13358 D28 -0.01003 0.00002 0.00000 -0.00103 -0.00103 -0.01106 D29 -0.40255 0.00016 0.00000 -0.00974 -0.00973 -0.41228 D30 3.09492 -0.00005 0.00000 -0.00300 -0.00300 3.09192 D31 2.73243 0.00014 0.00000 -0.00832 -0.00832 2.72410 D32 -0.05329 -0.00008 0.00000 -0.00159 -0.00159 -0.05488 D33 3.12811 -0.00001 0.00000 0.00057 0.00057 3.12868 D34 -0.00057 -0.00001 0.00000 0.00089 0.00089 0.00032 D35 -0.00632 0.00002 0.00000 -0.00095 -0.00095 -0.00727 D36 -3.13500 0.00002 0.00000 -0.00064 -0.00064 -3.13563 D37 0.46205 -0.00018 0.00000 0.00740 0.00739 0.46945 D38 -2.81282 -0.00016 0.00000 0.00482 0.00482 -2.80800 D39 -3.04770 0.00004 0.00000 0.00057 0.00057 -3.04713 D40 -0.03938 0.00007 0.00000 -0.00200 -0.00200 -0.04138 Item Value Threshold Converged? Maximum Force 0.001723 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.026991 0.001800 NO RMS Displacement 0.005539 0.001200 NO Predicted change in Energy= 1.201599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.423096 0.373750 -0.747291 2 8 0 2.778330 0.452704 -0.298918 3 8 0 0.665678 -0.811945 -1.177819 4 6 0 0.082724 -1.636986 1.142449 5 6 0 -0.697181 -1.545889 -0.002709 6 6 0 -1.557036 -0.349186 -0.213466 7 6 0 -1.039929 0.916506 0.373705 8 6 0 0.201589 0.782586 1.164076 9 6 0 0.540425 -0.437953 1.731409 10 1 0 -3.082211 -1.373750 -1.301480 11 1 0 0.456116 -2.594007 1.492915 12 1 0 -0.904198 -2.423821 -0.617430 13 6 0 -2.719190 -0.450505 -0.872499 14 6 0 -1.644338 2.103465 0.215144 15 1 0 0.625835 1.705390 1.564407 16 1 0 1.259336 -0.485381 2.551959 17 1 0 -1.276777 3.020342 0.649983 18 1 0 -2.553860 2.241197 -0.349384 19 1 0 -3.391886 0.381520 -1.027884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429661 0.000000 3 O 1.471363 2.614402 0.000000 4 C 3.067698 3.702787 2.530646 0.000000 5 C 2.955501 4.020110 1.943436 1.388502 0.000000 6 C 3.112681 4.409730 2.466694 2.487117 1.488579 7 C 2.760019 3.904694 2.881643 2.893378 2.514468 8 C 2.304897 2.981403 2.870955 2.422586 2.755171 9 C 2.753529 3.150193 2.935841 1.412106 2.401323 10 H 4.864017 6.219887 3.791779 4.007355 2.721177 11 H 3.842024 4.229159 3.217527 1.085420 2.159985 12 H 3.641368 4.683680 2.318770 2.165710 1.091560 13 C 4.225352 5.600670 3.417775 3.649448 2.458642 14 C 3.650664 4.748606 3.971918 4.222986 3.776553 15 H 2.784392 3.110376 3.722683 3.412403 3.844091 16 H 3.413206 3.363755 3.790820 2.167332 3.388062 17 H 4.030649 4.892552 4.669091 4.876624 4.648914 18 H 4.411561 5.624367 4.513691 4.921123 4.231957 19 H 4.823157 6.213536 4.232100 4.567016 3.468044 6 7 8 9 10 6 C 0.000000 7 C 1.488000 0.000000 8 C 2.504255 1.477832 0.000000 9 C 2.861775 2.485042 1.387945 0.000000 10 H 2.135337 3.496059 4.638113 4.816390 0.000000 11 H 3.464641 3.976742 3.402101 2.170842 4.670913 12 H 2.212125 3.486912 3.831133 3.398183 2.512830 13 C 1.339847 2.498331 3.768169 4.171999 1.080828 14 C 2.491350 1.341389 2.460212 3.678458 4.056926 15 H 3.485260 2.194283 1.091704 2.151535 5.607496 16 H 3.949440 3.463625 2.157032 1.091965 5.872582 17 H 3.489671 2.135077 2.730826 4.053579 5.135741 18 H 2.778888 2.137675 3.465633 4.591530 3.775379 19 H 2.136325 2.789689 4.228311 4.873223 1.803255 11 12 13 14 15 11 H 0.000000 12 H 2.516540 0.000000 13 C 4.502482 2.693182 0.000000 14 C 5.301966 4.662329 2.976749 0.000000 15 H 4.303339 4.914448 4.666431 2.670704 0.000000 16 H 2.492597 4.299239 5.249457 4.538078 2.485168 17 H 5.935853 5.602148 4.055279 1.079282 2.487006 18 H 5.986085 4.955364 2.747043 1.079302 3.749686 19 H 5.478623 3.771871 1.081172 2.750298 4.961319 16 17 18 19 16 H 0.000000 17 H 4.726465 0.000000 18 H 5.512938 1.799095 0.000000 19 H 5.933015 3.775223 2.149662 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 16 0 1.399062 0.372157 -0.788042 2 8 0 2.760461 0.484343 -0.366215 3 8 0 0.652103 -0.837000 -1.168697 4 6 0 0.121370 -1.598352 1.185626 5 6 0 -0.679329 -1.553824 0.052120 6 6 0 -1.560387 -0.376653 -0.179986 7 6 0 -1.052180 0.913839 0.358997 8 6 0 0.204566 0.822192 1.131123 9 6 0 0.571208 -0.375277 1.729481 10 1 0 -3.088580 -1.456072 -1.209134 11 1 0 0.514918 -2.538649 1.558582 12 1 0 -0.883769 -2.453182 -0.531715 13 6 0 -2.732035 -0.514919 -0.815055 14 6 0 -1.676818 2.086547 0.174857 15 1 0 0.621833 1.762899 1.495506 16 1 0 1.304712 -0.387050 2.538319 17 1 0 -1.315539 3.021581 0.574906 18 1 0 -2.597837 2.193734 -0.377527 19 1 0 -3.419606 0.302179 -0.983960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5597819 0.9418800 0.8586548 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 347.7602601026 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002469 -0.000622 -0.001267 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644093294983E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0002 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 16 0.000011458 0.000121610 -0.000047828 2 8 -0.000017313 0.000003920 0.000041248 3 8 -0.000036187 -0.000136178 -0.000000633 4 6 0.000040169 0.000032616 0.000056593 5 6 -0.000071101 0.000010581 -0.000059577 6 6 0.000029037 -0.000000750 0.000048806 7 6 -0.000022805 -0.000005842 -0.000022482 8 6 0.000023967 0.000077100 -0.000037027 9 6 0.000007718 -0.000129828 0.000057389 10 1 -0.000000876 -0.000000098 0.000000270 11 1 0.000016038 -0.000003225 -0.000008697 12 1 0.000005335 0.000018142 -0.000003617 13 6 0.000006249 0.000005111 -0.000020639 14 6 0.000004943 0.000002117 -0.000006170 15 1 -0.000003195 0.000008564 0.000007657 16 1 0.000006937 -0.000006048 -0.000001585 17 1 0.000000143 0.000000835 -0.000000072 18 1 -0.000000414 0.000001086 -0.000001103 19 1 -0.000000105 0.000000285 -0.000002533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136178 RMS 0.000039196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096218 RMS 0.000030090 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05694 0.00157 0.00850 0.01068 0.01371 Eigenvalues --- 0.01704 0.01817 0.01934 0.01990 0.02119 Eigenvalues --- 0.02458 0.02853 0.03978 0.04412 0.04518 Eigenvalues --- 0.04698 0.06772 0.07910 0.08528 0.08576 Eigenvalues --- 0.08730 0.10191 0.10496 0.10692 0.10806 Eigenvalues --- 0.10939 0.13772 0.13908 0.14875 0.15525 Eigenvalues --- 0.17904 0.18919 0.26000 0.26339 0.26852 Eigenvalues --- 0.26931 0.27263 0.27933 0.27946 0.28091 Eigenvalues --- 0.32072 0.36992 0.37815 0.39122 0.45921 Eigenvalues --- 0.49637 0.57294 0.60575 0.72581 0.75566 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D6 D31 1 0.76682 -0.20634 0.20438 0.18739 0.17380 D17 R2 D38 D9 D18 1 -0.17281 -0.17196 -0.16742 0.14740 -0.14047 RFO step: Lambda0=5.677115508D-08 Lambda=-8.41653629D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224085 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70167 0.00000 0.00000 0.00001 0.00001 2.70168 R2 2.78047 0.00010 0.00000 0.00010 0.00010 2.78057 R3 3.67256 -0.00003 0.00000 0.00046 0.00046 3.67302 R4 2.62389 0.00007 0.00000 -0.00001 -0.00001 2.62388 R5 2.66849 -0.00005 0.00000 0.00002 0.00002 2.66851 R6 2.05115 0.00001 0.00000 0.00004 0.00004 2.05119 R7 2.81301 -0.00002 0.00000 -0.00009 -0.00009 2.81292 R8 2.06275 -0.00001 0.00000 -0.00005 -0.00005 2.06270 R9 2.81191 0.00001 0.00000 -0.00004 -0.00004 2.81187 R10 2.53194 0.00001 0.00000 0.00005 0.00005 2.53199 R11 2.79270 0.00004 0.00000 -0.00002 -0.00002 2.79268 R12 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R13 2.62284 0.00010 0.00000 0.00005 0.00005 2.62289 R14 2.06302 0.00001 0.00000 0.00001 0.00001 2.06303 R15 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R19 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24496 0.00003 0.00000 0.00001 0.00001 2.24497 A2 2.08105 -0.00008 0.00000 -0.00014 -0.00014 2.08091 A3 2.06046 0.00003 0.00000 0.00009 0.00009 2.06055 A4 2.11457 -0.00001 0.00000 -0.00011 -0.00011 2.11446 A5 2.09728 -0.00002 0.00000 -0.00006 -0.00006 2.09722 A6 1.70073 0.00004 0.00000 -0.00027 -0.00027 1.70046 A7 1.58666 -0.00006 0.00000 -0.00007 -0.00007 1.58659 A8 1.66717 0.00000 0.00000 -0.00055 -0.00055 1.66662 A9 2.08744 0.00001 0.00000 0.00026 0.00026 2.08770 A10 2.11556 -0.00003 0.00000 -0.00001 -0.00001 2.11555 A11 2.04576 0.00003 0.00000 0.00000 0.00000 2.04576 A12 2.01220 -0.00001 0.00000 0.00015 0.00015 2.01235 A13 2.10584 0.00000 0.00000 -0.00006 -0.00006 2.10577 A14 2.16500 0.00000 0.00000 -0.00007 -0.00007 2.16493 A15 2.01076 0.00001 0.00000 0.00000 0.00000 2.01076 A16 2.15249 0.00000 0.00000 0.00005 0.00005 2.15254 A17 2.11992 -0.00001 0.00000 -0.00005 -0.00005 2.11987 A18 2.09831 -0.00001 0.00000 -0.00010 -0.00010 2.09821 A19 2.03307 0.00000 0.00000 0.00006 0.00006 2.03314 A20 2.09275 0.00001 0.00000 0.00004 0.00004 2.09279 A21 2.09103 -0.00003 0.00000 -0.00008 -0.00008 2.09095 A22 2.08280 0.00001 0.00000 -0.00001 -0.00001 2.08279 A23 2.10143 0.00002 0.00000 0.00005 0.00005 2.10147 A24 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15452 A25 2.15576 0.00000 0.00000 0.00002 0.00002 2.15578 A26 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A27 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A28 2.15850 0.00000 0.00000 0.00004 0.00004 2.15854 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 1.85492 -0.00009 0.00000 0.00070 0.00070 1.85562 D2 -0.89554 -0.00009 0.00000 -0.00327 -0.00327 -0.89880 D3 1.19921 -0.00009 0.00000 -0.00304 -0.00304 1.19617 D4 -3.03403 -0.00007 0.00000 -0.00308 -0.00308 -3.03711 D5 1.15091 -0.00003 0.00000 0.00026 0.00026 1.15117 D6 -0.51265 0.00001 0.00000 0.00045 0.00045 -0.51220 D7 2.91556 -0.00001 0.00000 -0.00057 -0.00057 2.91499 D8 -1.83298 -0.00002 0.00000 0.00089 0.00089 -1.83209 D9 2.78664 0.00002 0.00000 0.00108 0.00108 2.78772 D10 -0.06833 0.00000 0.00000 0.00006 0.00006 -0.06827 D11 0.00400 -0.00002 0.00000 0.00051 0.00051 0.00452 D12 -3.00319 0.00000 0.00000 0.00088 0.00088 -3.00231 D13 2.98952 -0.00003 0.00000 -0.00012 -0.00012 2.98940 D14 -0.01768 -0.00001 0.00000 0.00025 0.00025 -0.01743 D15 -1.19344 -0.00001 0.00000 -0.00174 -0.00174 -1.19518 D16 1.96621 -0.00002 0.00000 -0.00268 -0.00268 1.96353 D17 0.53608 0.00000 0.00000 -0.00207 -0.00207 0.53401 D18 -2.58746 -0.00001 0.00000 -0.00300 -0.00300 -2.59046 D19 -2.88087 0.00001 0.00000 -0.00109 -0.00109 -2.88196 D20 0.27878 0.00000 0.00000 -0.00203 -0.00203 0.27675 D21 -0.07428 -0.00001 0.00000 0.00257 0.00257 -0.07171 D22 3.07263 -0.00001 0.00000 0.00271 0.00271 3.07534 D23 3.04856 0.00000 0.00000 0.00355 0.00355 3.05211 D24 -0.08771 0.00000 0.00000 0.00369 0.00369 -0.08402 D25 -0.02772 0.00001 0.00000 0.00077 0.00077 -0.02695 D26 3.11083 0.00001 0.00000 0.00069 0.00069 3.11153 D27 3.13358 -0.00001 0.00000 -0.00026 -0.00026 3.13332 D28 -0.01106 0.00000 0.00000 -0.00033 -0.00033 -0.01139 D29 -0.41228 0.00001 0.00000 -0.00176 -0.00176 -0.41404 D30 3.09192 0.00000 0.00000 -0.00178 -0.00178 3.09015 D31 2.72410 0.00001 0.00000 -0.00190 -0.00189 2.72221 D32 -0.05488 0.00000 0.00000 -0.00191 -0.00191 -0.05679 D33 3.12868 0.00000 0.00000 0.00004 0.00004 3.12873 D34 0.00032 0.00000 0.00000 0.00011 0.00011 0.00043 D35 -0.00727 0.00000 0.00000 0.00019 0.00019 -0.00707 D36 -3.13563 0.00000 0.00000 0.00026 0.00026 -3.13538 D37 0.46945 0.00000 0.00000 0.00012 0.00012 0.46957 D38 -2.80800 -0.00002 0.00000 -0.00025 -0.00025 -2.80825 D39 -3.04713 0.00000 0.00000 0.00014 0.00014 -3.04698 D40 -0.04138 -0.00001 0.00000 -0.00023 -0.00023 -0.04161 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007714 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-3.924418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.421219 0.373075 -0.749602 2 8 0 2.776075 0.455023 -0.300602 3 8 0 0.665543 -0.814831 -1.177259 4 6 0 0.082189 -1.636937 1.143855 5 6 0 -0.698058 -1.546361 -0.001103 6 6 0 -1.556819 -0.349179 -0.213270 7 6 0 -1.039902 0.916377 0.374307 8 6 0 0.202280 0.782566 1.163637 9 6 0 0.540987 -0.437732 1.731632 10 1 0 -3.080445 -1.372847 -1.304332 11 1 0 0.455483 -2.593896 1.494665 12 1 0 -0.905451 -2.424607 -0.615203 13 6 0 -2.717614 -0.449753 -0.874858 14 6 0 -1.645062 2.103144 0.217136 15 1 0 0.627368 1.705484 1.562819 16 1 0 1.260785 -0.484973 2.551416 17 1 0 -1.277532 3.019891 0.652287 18 1 0 -2.555209 2.240837 -0.346389 19 1 0 -3.389314 0.382756 -1.031966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429668 0.000000 3 O 1.471413 2.614460 0.000000 4 C 3.068930 3.704021 2.530560 0.000000 5 C 2.955642 4.020551 1.943678 1.388496 0.000000 6 C 3.110951 4.407759 2.466779 2.487260 1.488532 7 C 2.759614 3.902567 2.883224 2.893217 2.514531 8 C 2.305207 2.979211 2.871600 2.422563 2.755200 9 C 2.754767 3.150016 2.935876 1.412115 2.401388 10 H 4.860138 6.216703 3.789452 4.008194 2.721080 11 H 3.843475 4.231316 3.216889 1.085442 2.159933 12 H 3.641219 4.684535 2.318470 2.165673 1.091534 13 C 4.221691 5.597232 3.416208 3.650138 2.458577 14 C 3.651001 4.746663 3.974647 4.222608 3.776683 15 H 2.784386 3.106916 3.723100 3.412408 3.844100 16 H 3.414485 3.363585 3.790269 2.167334 3.388062 17 H 4.031648 4.890631 4.672031 4.876118 4.649017 18 H 4.411700 5.622617 4.516713 4.920755 4.232151 19 H 4.818823 6.209037 4.230507 4.567789 3.468001 6 7 8 9 10 6 C 0.000000 7 C 1.487980 0.000000 8 C 2.504227 1.477824 0.000000 9 C 2.862041 2.484986 1.387973 0.000000 10 H 2.135356 3.496025 4.638206 4.817290 0.000000 11 H 3.464846 3.976606 3.402086 2.170831 4.672058 12 H 2.212064 3.487030 3.831096 3.398159 2.512309 13 C 1.339872 2.498288 3.768269 4.172819 1.080831 14 C 2.491371 1.341394 2.460175 3.678120 4.056810 15 H 3.485227 2.194320 1.091707 2.151589 5.607544 16 H 3.949788 3.463632 2.157086 1.091964 5.873788 17 H 3.489674 2.135067 2.730740 4.053043 5.135659 18 H 2.778973 2.137698 3.465614 4.591224 3.775214 19 H 2.136359 2.789640 4.228483 4.874212 1.803254 11 12 13 14 15 11 H 0.000000 12 H 2.516414 0.000000 13 C 4.503391 2.692843 0.000000 14 C 5.301562 4.662654 2.976593 0.000000 15 H 4.303354 4.914363 4.666500 2.670756 0.000000 16 H 2.492547 4.299096 5.250548 4.537749 2.485286 17 H 5.935280 5.602457 4.055174 1.079286 2.487042 18 H 5.985682 4.955838 2.746804 1.079300 3.749730 19 H 5.479670 3.771545 1.081173 2.749983 4.961477 16 17 18 19 16 H 0.000000 17 H 4.725867 0.000000 18 H 5.512633 1.799094 0.000000 19 H 5.934391 3.775025 2.149002 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 16 0 1.397782 0.371428 -0.789779 2 8 0 2.758647 0.486908 -0.367097 3 8 0 0.652869 -0.840035 -1.167300 4 6 0 0.121178 -1.597672 1.187912 5 6 0 -0.679563 -1.554140 0.054405 6 6 0 -1.559622 -0.376692 -0.179779 7 6 0 -1.051871 0.913914 0.359300 8 6 0 0.205330 0.822753 1.130728 9 6 0 0.571822 -0.374211 1.730252 10 1 0 -3.085951 -1.455804 -1.212049 11 1 0 0.514635 -2.537729 1.561638 12 1 0 -0.884118 -2.454021 -0.528534 13 6 0 -2.729787 -0.514616 -0.817704 14 6 0 -1.677308 2.086334 0.176001 15 1 0 0.623226 1.763720 1.493726 16 1 0 1.305988 -0.385451 2.538497 17 1 0 -1.316254 3.021424 0.576135 18 1 0 -2.598802 2.193216 -0.375644 19 1 0 -3.416439 0.302796 -0.988824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584111 0.9422665 0.8591707 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 347.7646478397 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 -0.000039 -0.000092 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644072126988E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0002 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 16 0.000009453 0.000014856 0.000069680 2 8 0.000027554 0.000001811 -0.000020495 3 8 -0.000010175 -0.000025759 -0.000039417 4 6 0.000038050 0.000006252 0.000006795 5 6 -0.000023160 0.000002322 0.000004494 6 6 0.000004794 0.000001611 0.000000795 7 6 -0.000022007 0.000003591 -0.000002058 8 6 -0.000022164 0.000041783 -0.000017223 9 6 0.000013527 -0.000045049 -0.000013924 10 1 0.000000002 -0.000000226 -0.000000421 11 1 0.000001636 0.000000936 0.000001670 12 1 -0.000014082 -0.000004079 0.000003293 13 6 0.000000034 0.000000295 0.000003586 14 6 0.000004247 -0.000000220 -0.000009484 15 1 -0.000004338 0.000001585 0.000010219 16 1 -0.000004108 -0.000000446 0.000003637 17 1 -0.000000171 -0.000000243 0.000000500 18 1 0.000001042 0.000000542 -0.000001390 19 1 -0.000000133 0.000000437 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069680 RMS 0.000017140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058924 RMS 0.000015924 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05434 0.00051 0.00885 0.01064 0.01354 Eigenvalues --- 0.01699 0.01806 0.01931 0.01990 0.02115 Eigenvalues --- 0.02535 0.02874 0.03943 0.04415 0.04524 Eigenvalues --- 0.04973 0.06785 0.07940 0.08528 0.08581 Eigenvalues --- 0.08785 0.10197 0.10497 0.10693 0.10806 Eigenvalues --- 0.10939 0.13775 0.14016 0.14875 0.15531 Eigenvalues --- 0.17905 0.19227 0.26002 0.26344 0.26852 Eigenvalues --- 0.26931 0.27263 0.27938 0.27949 0.28091 Eigenvalues --- 0.32559 0.36994 0.37827 0.39131 0.45926 Eigenvalues --- 0.49633 0.57296 0.60612 0.72539 0.75565 Eigenvalues --- 0.77070 Eigenvectors required to have negative eigenvalues: R3 D29 D37 D6 D31 1 0.77020 0.20813 -0.20508 0.18802 0.17851 D17 R2 D38 D9 D18 1 -0.16862 -0.16822 -0.16555 0.14449 -0.13513 RFO step: Lambda0=1.368842539D-12 Lambda=-1.84546995D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038865 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70168 0.00002 0.00000 0.00004 0.00004 2.70172 R2 2.78057 0.00005 0.00000 0.00015 0.00015 2.78072 R3 3.67302 0.00001 0.00000 -0.00008 -0.00008 3.67294 R4 2.62388 0.00001 0.00000 0.00006 0.00006 2.62393 R5 2.66851 -0.00001 0.00000 -0.00009 -0.00009 2.66842 R6 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R7 2.81292 0.00001 0.00000 -0.00001 -0.00001 2.81291 R8 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R9 2.81187 -0.00001 0.00000 -0.00003 -0.00003 2.81185 R10 2.53199 0.00000 0.00000 0.00001 0.00001 2.53200 R11 2.79268 0.00000 0.00000 0.00003 0.00003 2.79271 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53486 R13 2.62289 0.00005 0.00000 0.00012 0.00012 2.62301 R14 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R15 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03956 0.00000 0.00000 0.00000 0.00000 2.03956 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24497 -0.00001 0.00000 -0.00013 -0.00013 2.24484 A2 2.08091 -0.00002 0.00000 -0.00016 -0.00016 2.08074 A3 2.06055 -0.00002 0.00000 -0.00003 -0.00003 2.06052 A4 2.11446 0.00001 0.00000 0.00001 0.00001 2.11447 A5 2.09722 0.00001 0.00000 0.00004 0.00004 2.09726 A6 1.70046 -0.00004 0.00000 -0.00017 -0.00017 1.70030 A7 1.58659 0.00003 0.00000 -0.00002 -0.00002 1.58657 A8 1.66662 0.00001 0.00000 0.00031 0.00031 1.66693 A9 2.08770 0.00001 0.00000 0.00007 0.00007 2.08777 A10 2.11555 0.00002 0.00000 -0.00001 -0.00001 2.11554 A11 2.04576 -0.00002 0.00000 -0.00009 -0.00009 2.04567 A12 2.01235 0.00002 0.00000 0.00004 0.00004 2.01239 A13 2.10577 -0.00001 0.00000 -0.00001 -0.00001 2.10576 A14 2.16493 -0.00001 0.00000 -0.00002 -0.00002 2.16490 A15 2.01076 -0.00002 0.00000 -0.00003 -0.00003 2.01072 A16 2.15254 0.00001 0.00000 0.00002 0.00002 2.15257 A17 2.11987 0.00001 0.00000 0.00001 0.00001 2.11988 A18 2.09821 0.00000 0.00000 0.00004 0.00004 2.09826 A19 2.03314 0.00000 0.00000 -0.00004 -0.00004 2.03310 A20 2.09279 0.00000 0.00000 -0.00008 -0.00008 2.09271 A21 2.09095 0.00001 0.00000 0.00003 0.00003 2.09098 A22 2.08279 -0.00001 0.00000 0.00003 0.00003 2.08282 A23 2.10147 0.00000 0.00000 -0.00005 -0.00005 2.10143 A24 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15390 0.00000 0.00000 0.00000 0.00000 2.15391 A28 2.15854 0.00000 0.00000 0.00000 0.00000 2.15854 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 1.85562 0.00006 0.00000 0.00057 0.00057 1.85619 D2 -0.89880 0.00004 0.00000 0.00070 0.00070 -0.89810 D3 1.19617 0.00005 0.00000 0.00075 0.00075 1.19692 D4 -3.03711 0.00003 0.00000 0.00068 0.00068 -3.03643 D5 1.15117 0.00002 0.00000 0.00017 0.00017 1.15134 D6 -0.51220 0.00001 0.00000 0.00027 0.00027 -0.51193 D7 2.91499 0.00001 0.00000 0.00042 0.00042 2.91541 D8 -1.83209 0.00001 0.00000 -0.00001 -0.00001 -1.83210 D9 2.78772 0.00000 0.00000 0.00009 0.00009 2.78782 D10 -0.06827 0.00000 0.00000 0.00024 0.00024 -0.06803 D11 0.00452 0.00001 0.00000 -0.00024 -0.00024 0.00427 D12 -3.00231 -0.00001 0.00000 -0.00039 -0.00039 -3.00271 D13 2.98940 0.00001 0.00000 -0.00007 -0.00007 2.98933 D14 -0.01743 0.00000 0.00000 -0.00022 -0.00022 -0.01765 D15 -1.19518 0.00002 0.00000 0.00019 0.00019 -1.19499 D16 1.96353 0.00002 0.00000 0.00006 0.00006 1.96359 D17 0.53401 -0.00001 0.00000 0.00000 0.00000 0.53401 D18 -2.59046 -0.00001 0.00000 -0.00014 -0.00014 -2.59060 D19 -2.88196 0.00000 0.00000 -0.00014 -0.00014 -2.88209 D20 0.27675 0.00000 0.00000 -0.00027 -0.00027 0.27648 D21 -0.07171 0.00001 0.00000 -0.00024 -0.00024 -0.07195 D22 3.07534 0.00000 0.00000 -0.00041 -0.00041 3.07494 D23 3.05211 0.00001 0.00000 -0.00010 -0.00010 3.05201 D24 -0.08402 0.00000 0.00000 -0.00027 -0.00027 -0.08429 D25 -0.02695 0.00000 0.00000 0.00008 0.00008 -0.02687 D26 3.11153 0.00000 0.00000 0.00007 0.00007 3.11160 D27 3.13332 0.00000 0.00000 -0.00007 -0.00007 3.13325 D28 -0.01139 0.00000 0.00000 -0.00007 -0.00007 -0.01146 D29 -0.41404 0.00001 0.00000 0.00029 0.00029 -0.41375 D30 3.09015 0.00001 0.00000 0.00051 0.00051 3.09066 D31 2.72221 0.00001 0.00000 0.00045 0.00045 2.72266 D32 -0.05679 0.00001 0.00000 0.00067 0.00067 -0.05612 D33 3.12873 0.00000 0.00000 0.00006 0.00006 3.12879 D34 0.00043 0.00000 0.00000 0.00004 0.00004 0.00047 D35 -0.00707 0.00000 0.00000 -0.00012 -0.00012 -0.00719 D36 -3.13538 0.00000 0.00000 -0.00013 -0.00013 -3.13551 D37 0.46957 -0.00001 0.00000 -0.00004 -0.00004 0.46953 D38 -2.80825 0.00000 0.00000 0.00012 0.00012 -2.80813 D39 -3.04698 -0.00001 0.00000 -0.00025 -0.00025 -3.04723 D40 -0.04161 0.00000 0.00000 -0.00009 -0.00009 -0.04171 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001601 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-9.227282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4714 -DE/DX = 0.0 ! ! R3 R(3,5) 1.9437 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4121 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0854 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,7) 1.488 -DE/DX = 0.0 ! ! R10 R(6,13) 1.3399 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4778 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,9) 1.388 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0917 -DE/DX = 0.0 ! ! R15 R(9,16) 1.092 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,19) 1.0812 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0793 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6273 -DE/DX = 0.0 ! ! A2 A(1,3,5) 119.2271 -DE/DX = 0.0 ! ! A3 A(5,4,9) 118.0608 -DE/DX = 0.0 ! ! A4 A(5,4,11) 121.1496 -DE/DX = 0.0 ! ! A5 A(9,4,11) 120.1616 -DE/DX = 0.0 ! ! A6 A(3,5,4) 97.4294 -DE/DX = 0.0 ! ! A7 A(3,5,6) 90.9049 -DE/DX = 0.0 ! ! A8 A(3,5,12) 95.4903 -DE/DX = 0.0 ! ! A9 A(4,5,6) 119.6164 -DE/DX = 0.0 ! ! A10 A(4,5,12) 121.212 -DE/DX = 0.0 ! ! A11 A(6,5,12) 117.2136 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.2991 -DE/DX = 0.0 ! ! A13 A(5,6,13) 120.6519 -DE/DX = 0.0 ! ! A14 A(7,6,13) 124.0411 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.2079 -DE/DX = 0.0 ! ! A16 A(6,7,14) 123.3317 -DE/DX = 0.0 ! ! A17 A(8,7,14) 121.4596 -DE/DX = 0.0 ! ! A18 A(7,8,9) 120.2186 -DE/DX = 0.0 ! ! A19 A(7,8,15) 116.4902 -DE/DX = 0.0 ! ! A20 A(9,8,15) 119.908 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.8026 -DE/DX = 0.0 ! ! A22 A(4,9,16) 119.335 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.4056 -DE/DX = 0.0 ! ! A24 A(6,13,10) 123.4452 -DE/DX = 0.0 ! ! A25 A(6,13,19) 123.5172 -DE/DX = 0.0 ! ! A26 A(10,13,19) 113.0374 -DE/DX = 0.0 ! ! A27 A(7,14,17) 123.4095 -DE/DX = 0.0 ! ! A28 A(7,14,18) 123.6752 -DE/DX = 0.0 ! ! A29 A(17,14,18) 112.9115 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 106.3193 -DE/DX = 0.0001 ! ! D2 D(1,3,5,4) -51.4975 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 68.5354 -DE/DX = 0.0 ! ! D4 D(1,3,5,12) -174.0135 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 65.9574 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) -29.347 -DE/DX = 0.0 ! ! D7 D(9,4,5,12) 167.0167 -DE/DX = 0.0 ! ! D8 D(11,4,5,3) -104.971 -DE/DX = 0.0 ! ! D9 D(11,4,5,6) 159.7247 -DE/DX = 0.0 ! ! D10 D(11,4,5,12) -3.9116 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 0.2588 -DE/DX = 0.0 ! ! D12 D(5,4,9,16) -172.0199 -DE/DX = 0.0 ! ! D13 D(11,4,9,8) 171.2801 -DE/DX = 0.0 ! ! D14 D(11,4,9,16) -0.9986 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -68.4788 -DE/DX = 0.0 ! ! D16 D(3,5,6,13) 112.502 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 30.5966 -DE/DX = 0.0 ! ! D18 D(4,5,6,13) -148.4227 -DE/DX = 0.0 ! ! D19 D(12,5,6,7) -165.124 -DE/DX = 0.0 ! ! D20 D(12,5,6,13) 15.8568 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -4.1086 -DE/DX = 0.0 ! ! D22 D(5,6,7,14) 176.2042 -DE/DX = 0.0 ! ! D23 D(13,6,7,8) 174.8732 -DE/DX = 0.0 ! ! D24 D(13,6,7,14) -4.814 -DE/DX = 0.0 ! ! D25 D(5,6,13,10) -1.544 -DE/DX = 0.0 ! ! D26 D(5,6,13,19) 178.2773 -DE/DX = 0.0 ! ! D27 D(7,6,13,10) 179.5261 -DE/DX = 0.0 ! ! D28 D(7,6,13,19) -0.6526 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -23.7226 -DE/DX = 0.0 ! ! D30 D(6,7,8,15) 177.0524 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 155.971 -DE/DX = 0.0 ! ! D32 D(14,7,8,15) -3.254 -DE/DX = 0.0 ! ! D33 D(6,7,14,17) 179.2629 -DE/DX = 0.0 ! ! D34 D(6,7,14,18) 0.0245 -DE/DX = 0.0 ! ! D35 D(8,7,14,17) -0.4053 -DE/DX = 0.0 ! ! D36 D(8,7,14,18) -179.6438 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 26.9042 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -160.9009 -DE/DX = 0.0 ! ! D39 D(15,8,9,4) -174.5791 -DE/DX = 0.0 ! ! D40 D(15,8,9,16) -2.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.421219 0.373075 -0.749602 2 8 0 2.776075 0.455023 -0.300602 3 8 0 0.665543 -0.814831 -1.177259 4 6 0 0.082189 -1.636937 1.143855 5 6 0 -0.698058 -1.546361 -0.001103 6 6 0 -1.556819 -0.349179 -0.213270 7 6 0 -1.039902 0.916377 0.374307 8 6 0 0.202280 0.782566 1.163637 9 6 0 0.540987 -0.437732 1.731632 10 1 0 -3.080445 -1.372847 -1.304332 11 1 0 0.455483 -2.593896 1.494665 12 1 0 -0.905451 -2.424607 -0.615203 13 6 0 -2.717614 -0.449753 -0.874858 14 6 0 -1.645062 2.103144 0.217136 15 1 0 0.627368 1.705484 1.562819 16 1 0 1.260785 -0.484973 2.551416 17 1 0 -1.277532 3.019891 0.652287 18 1 0 -2.555209 2.240837 -0.346389 19 1 0 -3.389314 0.382756 -1.031966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429668 0.000000 3 O 1.471413 2.614460 0.000000 4 C 3.068930 3.704021 2.530560 0.000000 5 C 2.955642 4.020551 1.943678 1.388496 0.000000 6 C 3.110951 4.407759 2.466779 2.487260 1.488532 7 C 2.759614 3.902567 2.883224 2.893217 2.514531 8 C 2.305207 2.979211 2.871600 2.422563 2.755200 9 C 2.754767 3.150016 2.935876 1.412115 2.401388 10 H 4.860138 6.216703 3.789452 4.008194 2.721080 11 H 3.843475 4.231316 3.216889 1.085442 2.159933 12 H 3.641219 4.684535 2.318470 2.165673 1.091534 13 C 4.221691 5.597232 3.416208 3.650138 2.458577 14 C 3.651001 4.746663 3.974647 4.222608 3.776683 15 H 2.784386 3.106916 3.723100 3.412408 3.844100 16 H 3.414485 3.363585 3.790269 2.167334 3.388062 17 H 4.031648 4.890631 4.672031 4.876118 4.649017 18 H 4.411700 5.622617 4.516713 4.920755 4.232151 19 H 4.818823 6.209037 4.230507 4.567789 3.468001 6 7 8 9 10 6 C 0.000000 7 C 1.487980 0.000000 8 C 2.504227 1.477824 0.000000 9 C 2.862041 2.484986 1.387973 0.000000 10 H 2.135356 3.496025 4.638206 4.817290 0.000000 11 H 3.464846 3.976606 3.402086 2.170831 4.672058 12 H 2.212064 3.487030 3.831096 3.398159 2.512309 13 C 1.339872 2.498288 3.768269 4.172819 1.080831 14 C 2.491371 1.341394 2.460175 3.678120 4.056810 15 H 3.485227 2.194320 1.091707 2.151589 5.607544 16 H 3.949788 3.463632 2.157086 1.091964 5.873788 17 H 3.489674 2.135067 2.730740 4.053043 5.135659 18 H 2.778973 2.137698 3.465614 4.591224 3.775214 19 H 2.136359 2.789640 4.228483 4.874212 1.803254 11 12 13 14 15 11 H 0.000000 12 H 2.516414 0.000000 13 C 4.503391 2.692843 0.000000 14 C 5.301562 4.662654 2.976593 0.000000 15 H 4.303354 4.914363 4.666500 2.670756 0.000000 16 H 2.492547 4.299096 5.250548 4.537749 2.485286 17 H 5.935280 5.602457 4.055174 1.079286 2.487042 18 H 5.985682 4.955838 2.746804 1.079300 3.749730 19 H 5.479670 3.771545 1.081173 2.749983 4.961477 16 17 18 19 16 H 0.000000 17 H 4.725867 0.000000 18 H 5.512633 1.799094 0.000000 19 H 5.934391 3.775025 2.149002 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 16 0 1.397782 0.371428 -0.789779 2 8 0 2.758647 0.486908 -0.367097 3 8 0 0.652869 -0.840035 -1.167300 4 6 0 0.121178 -1.597672 1.187912 5 6 0 -0.679563 -1.554140 0.054405 6 6 0 -1.559622 -0.376692 -0.179779 7 6 0 -1.051871 0.913914 0.359300 8 6 0 0.205330 0.822753 1.130728 9 6 0 0.571822 -0.374211 1.730252 10 1 0 -3.085951 -1.455804 -1.212049 11 1 0 0.514635 -2.537729 1.561638 12 1 0 -0.884118 -2.454021 -0.528534 13 6 0 -2.729787 -0.514616 -0.817704 14 6 0 -1.677308 2.086334 0.176001 15 1 0 0.623226 1.763720 1.493726 16 1 0 1.305988 -0.385451 2.538497 17 1 0 -1.316254 3.021424 0.576135 18 1 0 -2.598802 2.193216 -0.375644 19 1 0 -3.416439 0.302796 -0.988824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584111 0.9422665 0.8591707 ********************************************************************** 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 -- -1.17076 -1.10935 -1.07013 -1.01842 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74982 -0.71955 Alpha occ. eigenvalues -- -0.63634 -0.61211 -0.60349 -0.58619 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52117 -0.51493 -0.49410 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44431 -0.43758 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01497 0.02438 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09708 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16936 0.18464 0.19322 0.20274 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22193 0.22624 0.23369 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810147 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628703 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624134 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353742 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008105 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 3.900577 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.349785 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.996711 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841807 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854858 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 C 4.327581 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400768 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853448 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838670 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839676 Mulliken charges: 1 1 S 1.189853 2 O -0.628703 3 O -0.624134 4 C -0.353742 5 C 0.122830 6 C -0.008105 7 C 0.099423 8 C -0.349785 9 C 0.003289 10 H 0.158193 11 H 0.172570 12 H 0.145142 13 C -0.327581 14 C -0.400768 15 H 0.171427 16 H 0.146552 17 H 0.161330 18 H 0.161885 19 H 0.160324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189853 2 O -0.628703 3 O -0.624134 4 C -0.181173 5 C 0.267972 6 C -0.008105 7 C 0.099423 8 C -0.178358 9 C 0.149841 13 C -0.009064 14 C -0.077553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4719 Y= 0.3360 Z= 0.0772 Tot= 2.4959 N-N= 3.477646478397D+02 E-N=-6.237569798662D+02 KE=-3.449025391761D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|RLJ15|02-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|S,1.4212192926,0.3730746953,-0.74 96021932|O,2.7760747942,0.4550226365,-0.3006016424|O,0.6655427368,-0.8 148310135,-1.177259173|C,0.0821892673,-1.6369374521,1.1438553874|C,-0. 6980580647,-1.5463608696,-0.0011033847|C,-1.5568191791,-0.3491794186,- 0.2132704079|C,-1.0399023153,0.9163767818,0.3743072694|C,0.2022797508, 0.7825662341,1.1636367644|C,0.5409871285,-0.437732443,1.7316322185|H,- 3.0804445444,-1.3728471725,-1.3043316542|H,0.455482783,-2.5938962561,1 .4946645645|H,-0.9054505307,-2.4246066049,-0.6152030636|C,-2.717613595 7,-0.4497530791,-0.8748584913|C,-1.6450623153,2.1031444524,0.217136359 3|H,0.6273680537,1.7054839179,1.5628188259|H,1.2607845346,-0.484973434 7,2.5514162132|H,-1.277531887,3.0198908043,0.6522872301|H,-2.555209033 7,2.2408370494,-0.3463893506|H,-3.3893138756,0.3827561723,-1.031966471 8||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=9.855e-009|RMS F=1.714e-005|Dipole=-0.9709057,0.1457541,0.0180411|PG=C01 [X(C8H8O2S1) ]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:30:54 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.4212192926,0.3730746953,-0.7496021932 O,0,2.7760747942,0.4550226365,-0.3006016424 O,0,0.6655427368,-0.8148310135,-1.177259173 C,0,0.0821892673,-1.6369374521,1.1438553874 C,0,-0.6980580647,-1.5463608696,-0.0011033847 C,0,-1.5568191791,-0.3491794186,-0.2132704079 C,0,-1.0399023153,0.9163767818,0.3743072694 C,0,0.2022797508,0.7825662341,1.1636367644 C,0,0.5409871285,-0.437732443,1.7316322185 H,0,-3.0804445444,-1.3728471725,-1.3043316542 H,0,0.455482783,-2.5938962561,1.4946645645 H,0,-0.9054505307,-2.4246066049,-0.6152030636 C,0,-2.7176135957,-0.4497530791,-0.8748584913 C,0,-1.6450623153,2.1031444524,0.2171363593 H,0,0.6273680537,1.7054839179,1.5628188259 H,0,1.2607845346,-0.4849734347,2.5514162132 H,0,-1.277531887,3.0198908043,0.6522872301 H,0,-2.5552090337,2.2408370494,-0.3463893506 H,0,-3.3893138756,0.3827561723,-1.0319664718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4714 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.9437 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4121 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.488 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.3399 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4778 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.388 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.092 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(13,19) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.6273 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 119.2271 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 118.0608 calculate D2E/DX2 analytically ! ! A4 A(5,4,11) 121.1496 calculate D2E/DX2 analytically ! ! A5 A(9,4,11) 120.1616 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 97.4294 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 90.9049 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 95.4903 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 119.6164 calculate D2E/DX2 analytically ! ! A10 A(4,5,12) 121.212 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 117.2136 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.2991 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 120.6519 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 124.0411 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.2079 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 123.3317 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 121.4596 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 120.2186 calculate D2E/DX2 analytically ! ! A19 A(7,8,15) 116.4902 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 119.908 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 119.8026 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 119.335 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 120.4056 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 123.4452 calculate D2E/DX2 analytically ! ! A25 A(6,13,19) 123.5172 calculate D2E/DX2 analytically ! ! A26 A(10,13,19) 113.0374 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 123.4095 calculate D2E/DX2 analytically ! ! A28 A(7,14,18) 123.6752 calculate D2E/DX2 analytically ! ! A29 A(17,14,18) 112.9115 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 106.3193 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -51.4975 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 68.5354 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,12) -174.0135 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 65.9574 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -29.347 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,12) 167.0167 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,3) -104.971 calculate D2E/DX2 analytically ! ! D9 D(11,4,5,6) 159.7247 calculate D2E/DX2 analytically ! ! D10 D(11,4,5,12) -3.9116 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) 0.2588 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,16) -172.0199 calculate D2E/DX2 analytically ! ! D13 D(11,4,9,8) 171.2801 calculate D2E/DX2 analytically ! ! D14 D(11,4,9,16) -0.9986 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -68.4788 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,13) 112.502 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 30.5966 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,13) -148.4227 calculate D2E/DX2 analytically ! ! D19 D(12,5,6,7) -165.124 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,13) 15.8568 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) -4.1086 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,14) 176.2042 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,8) 174.8732 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,14) -4.814 calculate D2E/DX2 analytically ! ! D25 D(5,6,13,10) -1.544 calculate D2E/DX2 analytically ! ! D26 D(5,6,13,19) 178.2773 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,10) 179.5261 calculate D2E/DX2 analytically ! ! D28 D(7,6,13,19) -0.6526 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -23.7226 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,15) 177.0524 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) 155.971 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,15) -3.254 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,17) 179.2629 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,18) 0.0245 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,17) -0.4053 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,18) -179.6438 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 26.9042 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,16) -160.9009 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,4) -174.5791 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,16) -2.3843 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.421219 0.373075 -0.749602 2 8 0 2.776075 0.455023 -0.300602 3 8 0 0.665543 -0.814831 -1.177259 4 6 0 0.082189 -1.636937 1.143855 5 6 0 -0.698058 -1.546361 -0.001103 6 6 0 -1.556819 -0.349179 -0.213270 7 6 0 -1.039902 0.916377 0.374307 8 6 0 0.202280 0.782566 1.163637 9 6 0 0.540987 -0.437732 1.731632 10 1 0 -3.080445 -1.372847 -1.304332 11 1 0 0.455483 -2.593896 1.494665 12 1 0 -0.905451 -2.424607 -0.615203 13 6 0 -2.717614 -0.449753 -0.874858 14 6 0 -1.645062 2.103144 0.217136 15 1 0 0.627368 1.705484 1.562819 16 1 0 1.260785 -0.484973 2.551416 17 1 0 -1.277532 3.019891 0.652287 18 1 0 -2.555209 2.240837 -0.346389 19 1 0 -3.389314 0.382756 -1.031966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429668 0.000000 3 O 1.471413 2.614460 0.000000 4 C 3.068930 3.704021 2.530560 0.000000 5 C 2.955642 4.020551 1.943678 1.388496 0.000000 6 C 3.110951 4.407759 2.466779 2.487260 1.488532 7 C 2.759614 3.902567 2.883224 2.893217 2.514531 8 C 2.305207 2.979211 2.871600 2.422563 2.755200 9 C 2.754767 3.150016 2.935876 1.412115 2.401388 10 H 4.860138 6.216703 3.789452 4.008194 2.721080 11 H 3.843475 4.231316 3.216889 1.085442 2.159933 12 H 3.641219 4.684535 2.318470 2.165673 1.091534 13 C 4.221691 5.597232 3.416208 3.650138 2.458577 14 C 3.651001 4.746663 3.974647 4.222608 3.776683 15 H 2.784386 3.106916 3.723100 3.412408 3.844100 16 H 3.414485 3.363585 3.790269 2.167334 3.388062 17 H 4.031648 4.890631 4.672031 4.876118 4.649017 18 H 4.411700 5.622617 4.516713 4.920755 4.232151 19 H 4.818823 6.209037 4.230507 4.567789 3.468001 6 7 8 9 10 6 C 0.000000 7 C 1.487980 0.000000 8 C 2.504227 1.477824 0.000000 9 C 2.862041 2.484986 1.387973 0.000000 10 H 2.135356 3.496025 4.638206 4.817290 0.000000 11 H 3.464846 3.976606 3.402086 2.170831 4.672058 12 H 2.212064 3.487030 3.831096 3.398159 2.512309 13 C 1.339872 2.498288 3.768269 4.172819 1.080831 14 C 2.491371 1.341394 2.460175 3.678120 4.056810 15 H 3.485227 2.194320 1.091707 2.151589 5.607544 16 H 3.949788 3.463632 2.157086 1.091964 5.873788 17 H 3.489674 2.135067 2.730740 4.053043 5.135659 18 H 2.778973 2.137698 3.465614 4.591224 3.775214 19 H 2.136359 2.789640 4.228483 4.874212 1.803254 11 12 13 14 15 11 H 0.000000 12 H 2.516414 0.000000 13 C 4.503391 2.692843 0.000000 14 C 5.301562 4.662654 2.976593 0.000000 15 H 4.303354 4.914363 4.666500 2.670756 0.000000 16 H 2.492547 4.299096 5.250548 4.537749 2.485286 17 H 5.935280 5.602457 4.055174 1.079286 2.487042 18 H 5.985682 4.955838 2.746804 1.079300 3.749730 19 H 5.479670 3.771545 1.081173 2.749983 4.961477 16 17 18 19 16 H 0.000000 17 H 4.725867 0.000000 18 H 5.512633 1.799094 0.000000 19 H 5.934391 3.775025 2.149002 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 16 0 1.397782 0.371428 -0.789779 2 8 0 2.758647 0.486908 -0.367097 3 8 0 0.652869 -0.840035 -1.167300 4 6 0 0.121178 -1.597672 1.187912 5 6 0 -0.679563 -1.554140 0.054405 6 6 0 -1.559622 -0.376692 -0.179779 7 6 0 -1.051871 0.913914 0.359300 8 6 0 0.205330 0.822753 1.130728 9 6 0 0.571822 -0.374211 1.730252 10 1 0 -3.085951 -1.455804 -1.212049 11 1 0 0.514635 -2.537729 1.561638 12 1 0 -0.884118 -2.454021 -0.528534 13 6 0 -2.729787 -0.514616 -0.817704 14 6 0 -1.677308 2.086334 0.176001 15 1 0 0.623226 1.763720 1.493726 16 1 0 1.305988 -0.385451 2.538497 17 1 0 -1.316254 3.021424 0.576135 18 1 0 -2.598802 2.193216 -0.375644 19 1 0 -3.416439 0.302796 -0.988824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584111 0.9422665 0.8591707 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 347.7646478397 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644072127278E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.77D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.88D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.63 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 -- -1.17076 -1.10935 -1.07013 -1.01842 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74982 -0.71955 Alpha occ. eigenvalues -- -0.63634 -0.61211 -0.60349 -0.58619 -0.54764 Alpha occ. eigenvalues -- -0.54385 -0.52822 -0.52117 -0.51493 -0.49410 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44431 -0.43758 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01497 0.02438 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09708 0.13079 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16936 0.18464 0.19322 0.20274 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21114 0.21598 0.21941 Alpha virt. eigenvalues -- 0.22193 0.22624 0.23369 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810147 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628703 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624134 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353742 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008106 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 3.900577 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.349785 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.996711 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841807 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854858 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 C 4.327581 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400768 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853448 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838670 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839676 Mulliken charges: 1 1 S 1.189853 2 O -0.628703 3 O -0.624134 4 C -0.353742 5 C 0.122830 6 C -0.008106 7 C 0.099423 8 C -0.349785 9 C 0.003289 10 H 0.158193 11 H 0.172570 12 H 0.145142 13 C -0.327581 14 C -0.400768 15 H 0.171427 16 H 0.146552 17 H 0.161330 18 H 0.161885 19 H 0.160324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189853 2 O -0.628703 3 O -0.624134 4 C -0.181173 5 C 0.267972 6 C -0.008106 7 C 0.099423 8 C -0.178358 9 C 0.149841 13 C -0.009064 14 C -0.077553 APT charges: 1 1 S 1.275871 2 O -0.761982 3 O -0.566619 4 C -0.744554 5 C 0.339108 6 C -0.023531 7 C 0.219208 8 C -0.612527 9 C 0.309635 10 H 0.215829 11 H 0.217054 12 H 0.145203 13 C -0.397919 14 C -0.519301 15 H 0.185954 16 H 0.163239 17 H 0.218241 18 H 0.170361 19 H 0.166703 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.275871 2 O -0.761982 3 O -0.566619 4 C -0.527500 5 C 0.484311 6 C -0.023531 7 C 0.219208 8 C -0.426573 9 C 0.472874 13 C -0.015388 14 C -0.130699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4719 Y= 0.3360 Z= 0.0772 Tot= 2.4959 N-N= 3.477646478397D+02 E-N=-6.237569798588D+02 KE=-3.449025390859D+01 Exact polarizability: 120.690 11.413 119.320 18.433 3.490 76.888 Approx polarizability: 95.205 15.591 98.105 20.916 3.367 65.992 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 --- -453.3491 -2.1133 -1.7822 -1.0492 0.1103 0.2495 Low frequencies --- 0.4513 57.3717 91.8251 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2700633 41.4114532 34.4417475 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 -- -453.3491 57.3717 91.8251 Red. masses -- 9.2000 3.7856 7.4157 Frc consts -- 1.1140 0.0073 0.0368 IR Inten -- 35.5345 0.1062 6.8356 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.04 0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 2 8 -0.02 -0.04 0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 3 8 -0.27 -0.16 0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 4 6 0.07 0.05 0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 6 0.35 0.17 -0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 6 6 0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 7 6 0.01 0.02 -0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 8 6 0.20 -0.01 -0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 9 6 0.00 -0.08 -0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 10 1 0.04 -0.02 -0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 11 1 -0.24 -0.03 0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 12 1 0.28 0.09 -0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 13 6 0.00 -0.02 0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 14 6 -0.01 0.01 0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 1 0.11 -0.04 -0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 16 1 -0.19 0.05 0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 17 1 0.01 0.01 -0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 18 1 -0.05 0.00 0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 19 1 -0.08 -0.05 0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 4 5 6 A A A Frequencies -- 145.7896 175.8969 223.0201 Red. masses -- 6.3125 10.7455 5.6688 Frc consts -- 0.0791 0.1959 0.1661 IR Inten -- 4.2210 6.3406 16.4884 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 0.04 0.11 0.05 2 8 0.09 0.22 0.04 -0.35 0.12 0.55 0.06 0.06 0.05 3 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 -0.06 0.16 0.08 4 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 -0.12 -0.06 0.10 5 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 -0.11 0.16 6 6 -0.06 0.04 -0.05 0.04 0.02 0.03 -0.10 -0.08 0.03 7 6 -0.04 0.03 -0.05 0.06 0.03 0.00 0.04 -0.09 -0.09 8 6 0.01 0.01 -0.14 0.11 0.02 -0.10 0.19 -0.08 -0.29 9 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 0.10 -0.05 -0.13 10 1 -0.26 0.03 0.25 0.00 0.08 0.02 -0.14 -0.01 0.01 11 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 -0.21 -0.07 0.20 12 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 -0.21 -0.13 0.20 13 6 -0.19 0.03 0.18 0.05 0.07 0.01 -0.06 -0.01 -0.06 14 6 -0.15 0.01 0.17 0.10 0.05 0.01 0.05 -0.07 0.00 15 1 0.07 0.01 -0.19 0.16 0.02 -0.15 0.23 -0.07 -0.35 16 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 0.19 -0.02 -0.21 17 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 0.18 -0.07 -0.11 18 1 -0.23 0.01 0.30 0.08 0.08 0.05 -0.06 -0.05 0.19 19 1 -0.24 0.02 0.33 0.09 0.10 -0.01 0.06 0.06 -0.22 7 8 9 A A A Frequencies -- 261.6386 307.2689 329.2860 Red. masses -- 4.4662 12.7685 2.6948 Frc consts -- 0.1801 0.7103 0.1722 IR Inten -- 0.1978 57.5654 7.5597 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 2 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 3 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 6 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 7 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.06 -0.04 0.01 8 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 9 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 10 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.37 -0.03 11 1 0.36 0.01 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 12 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 13 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 14 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 15 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 16 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 17 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.19 18 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 19 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 10 11 12 A A A Frequencies -- 340.0455 402.0196 429.1303 Red. masses -- 11.7365 2.5723 3.0349 Frc consts -- 0.7996 0.2449 0.3293 IR Inten -- 81.9188 0.1885 7.8448 Atom AN X Y Z X Y Z X Y Z 1 16 -0.18 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 0.01 2 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 3 8 0.13 0.00 -0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 4 6 0.02 0.07 -0.01 0.14 0.06 -0.03 -0.03 0.02 0.03 5 6 0.00 -0.08 0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 6 6 0.16 -0.01 -0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 7 6 0.15 0.03 -0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 8 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 9 6 -0.03 0.09 0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 10 1 -0.20 0.04 0.33 -0.32 0.19 -0.06 0.23 0.11 -0.46 11 1 0.04 0.10 0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 12 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 13 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.01 0.02 -0.05 14 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 15 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 16 1 -0.17 0.11 0.14 -0.25 0.17 0.25 -0.12 0.02 0.12 17 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 18 1 -0.09 -0.07 0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 19 1 0.12 0.13 0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 13 14 15 A A A Frequencies -- 454.9382 492.3712 550.1923 Red. masses -- 2.7996 3.6317 3.5539 Frc consts -- 0.3414 0.5187 0.6338 IR Inten -- 7.2979 3.6599 2.4936 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 2 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 3 8 -0.01 0.00 0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 4 6 0.13 -0.12 -0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 5 6 -0.06 -0.04 0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 6 6 0.03 0.05 0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 7 6 0.03 0.13 -0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 8 6 0.03 -0.03 -0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 9 6 -0.17 -0.06 0.02 0.04 0.01 0.15 0.11 -0.11 0.12 10 1 0.09 -0.09 0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 11 1 0.40 -0.08 -0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 12 1 -0.16 0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 13 6 0.10 -0.01 0.03 -0.11 -0.08 -0.07 -0.09 0.03 -0.04 14 6 -0.08 0.08 -0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 15 1 0.10 -0.09 -0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 16 1 -0.41 -0.01 0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 17 1 -0.07 0.15 -0.19 -0.16 -0.05 -0.11 -0.26 0.01 0.26 18 1 -0.23 -0.05 0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 19 1 0.17 -0.02 -0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 16 17 18 A A A Frequencies -- 599.2560 604.6329 721.5898 Red. masses -- 1.1493 1.4055 3.4750 Frc consts -- 0.2432 0.3027 1.0661 IR Inten -- 6.5234 4.0001 4.1366 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 4 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 5 6 0.04 0.02 -0.03 0.00 -0.03 -0.06 0.05 0.05 -0.01 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 7 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 8 6 -0.04 0.00 0.06 0.02 0.06 0.00 -0.03 0.05 0.06 9 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 10 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 11 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 12 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 13 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 14 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 15 1 -0.12 0.00 0.14 0.09 0.06 -0.08 -0.23 0.03 0.33 16 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 17 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 18 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 19 1 0.16 0.08 -0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 19 20 21 A A A Frequencies -- 783.7448 824.2738 840.9294 Red. masses -- 1.3363 5.2223 3.0403 Frc consts -- 0.4836 2.0905 1.2667 IR Inten -- 115.6756 0.1215 1.2000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 7 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 8 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 9 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 10 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 11 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 12 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 13 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 0.31 -0.01 -0.36 -0.02 -0.12 -0.26 -0.31 0.02 -0.04 16 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 17 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 18 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 19 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 22 23 24 A A A Frequencies -- 863.6286 920.2265 945.9382 Red. masses -- 2.6207 1.4092 1.5570 Frc consts -- 1.1516 0.7031 0.8209 IR Inten -- 4.6437 4.4406 7.6834 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.08 0.00 0.00 0.02 0.01 0.00 0.00 0.00 2 8 0.14 0.03 0.04 0.03 0.00 0.01 -0.01 0.00 0.00 3 8 -0.11 -0.18 -0.10 -0.02 -0.04 -0.01 0.01 0.01 0.00 4 6 -0.09 0.02 0.08 0.08 -0.03 -0.04 -0.02 -0.02 -0.01 5 6 -0.01 -0.04 -0.01 0.03 0.00 -0.02 0.01 0.14 0.02 6 6 0.00 -0.02 -0.02 -0.02 0.01 0.02 0.01 -0.04 0.01 7 6 0.01 0.03 0.00 0.03 -0.01 -0.03 0.00 0.00 -0.01 8 6 0.02 0.02 0.02 -0.06 0.01 0.07 0.03 0.04 0.03 9 6 -0.05 -0.01 0.04 -0.08 0.01 0.04 -0.02 -0.02 -0.03 10 1 -0.07 0.02 -0.05 0.09 -0.03 0.01 -0.48 0.20 -0.21 11 1 0.62 0.09 -0.44 -0.28 -0.05 0.26 -0.05 -0.09 -0.17 12 1 -0.04 -0.12 0.12 -0.25 -0.07 0.19 -0.28 0.07 0.20 13 6 -0.01 -0.02 -0.01 -0.02 0.02 0.00 0.04 -0.13 -0.01 14 6 0.00 0.03 0.01 0.01 -0.02 -0.01 -0.02 -0.01 -0.02 15 1 -0.05 -0.01 0.18 0.47 0.01 -0.55 0.16 0.01 -0.05 16 1 0.34 -0.07 -0.31 0.27 -0.01 -0.27 -0.03 -0.10 -0.02 17 1 -0.05 0.06 -0.04 0.03 -0.05 0.05 0.10 -0.08 0.06 18 1 -0.02 -0.04 0.02 -0.04 0.00 0.08 -0.02 0.15 0.02 19 1 0.02 0.02 0.05 -0.09 -0.06 -0.08 0.44 0.33 0.29 25 26 27 A A A Frequencies -- 950.0967 981.8397 988.1010 Red. masses -- 1.5578 1.6261 1.5648 Frc consts -- 0.8285 0.9236 0.9001 IR Inten -- 3.4811 13.4323 44.0959 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 2 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 3 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 7 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 8 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 9 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 10 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 11 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 12 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 13 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 14 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 1 0.19 0.03 0.00 -0.20 -0.03 0.41 0.21 0.00 -0.29 16 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 17 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 18 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 19 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 28 29 30 A A A Frequencies -- 1026.0041 1039.1587 1137.2749 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1651 115.9223 13.2706 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 6 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 7 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 10 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 11 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 12 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.34 13 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 14 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 15 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 16 1 -0.03 0.01 0.03 0.02 0.00 -0.01 -0.10 -0.14 -0.06 17 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 18 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 19 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1146.7335 1160.6476 1182.5627 Red. masses -- 1.4838 11.2308 1.0783 Frc consts -- 1.1496 8.9138 0.8885 IR Inten -- 40.6754 201.1104 2.6818 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 2 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 3 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.02 -0.01 5 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 0.02 0.01 0.02 6 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 0.03 0.00 7 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 -0.04 -0.03 -0.03 8 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 0.02 -0.02 0.01 9 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 -0.01 10 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 -0.01 0.01 -0.01 11 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 0.31 0.32 0.43 12 1 -0.29 0.16 -0.28 0.33 -0.07 0.00 -0.15 0.14 -0.11 13 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 0.01 0.00 0.00 14 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 0.01 0.01 15 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 -0.15 0.10 -0.13 16 1 0.01 0.49 0.00 0.01 -0.23 -0.01 -0.05 -0.70 0.01 17 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 -0.05 0.03 -0.02 18 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 -0.05 -0.01 19 1 0.08 0.06 0.04 -0.01 -0.01 0.03 0.03 0.02 0.02 34 35 36 A A A Frequencies -- 1244.4958 1305.5604 1328.9034 Red. masses -- 1.3883 1.3338 1.2450 Frc consts -- 1.2668 1.3395 1.2955 IR Inten -- 0.3019 15.3434 17.5488 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 5 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 6 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 7 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 8 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 9 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 10 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 11 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 12 1 -0.43 0.35 -0.33 -0.11 0.07 -0.12 -0.10 0.11 -0.07 13 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 14 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 15 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 16 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 17 1 -0.11 0.09 -0.05 0.33 -0.20 0.16 -0.32 0.18 -0.17 18 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 19 1 -0.07 -0.06 -0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 37 38 39 A A A Frequencies -- 1344.2680 1371.2455 1435.2223 Red. masses -- 1.3859 2.4104 4.2096 Frc consts -- 1.4756 2.6703 5.1090 IR Inten -- 5.1357 31.9941 6.5621 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 7 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 8 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 9 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 10 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 11 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 12 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 13 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 14 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 16 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 17 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 18 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 19 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 40 41 42 A A A Frequencies -- 1500.0055 1605.0154 1763.8505 Red. masses -- 10.2235 8.7250 9.9429 Frc consts -- 13.5530 13.2426 18.2258 IR Inten -- 258.6229 48.8620 7.7082 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 5 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 6 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 7 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 8 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 9 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 10 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 11 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 12 1 -0.12 -0.01 -0.22 -0.04 0.18 0.02 -0.06 0.00 -0.04 13 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 14 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 15 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 16 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 17 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 18 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 19 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.08 -0.10 0.02 43 44 45 A A A Frequencies -- 1768.2021 2723.4198 2729.5716 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0592 37.1647 41.5750 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.54 0.04 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.24 -0.09 0.26 0.56 0.26 -0.03 -0.06 -0.03 11 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 12 1 0.09 -0.05 0.03 -0.03 -0.13 -0.09 0.00 -0.01 0.00 13 6 -0.44 -0.05 -0.24 0.02 -0.08 -0.01 0.00 0.01 0.00 14 6 0.12 -0.22 0.04 -0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 -0.05 0.00 -0.03 -0.01 -0.02 -0.01 -0.06 -0.14 -0.05 16 1 0.00 0.00 0.01 0.01 0.00 0.01 0.05 0.00 0.05 17 1 -0.08 -0.10 -0.07 0.02 0.06 0.02 0.19 0.60 0.23 18 1 0.12 -0.01 0.07 0.06 -0.01 0.04 0.61 -0.12 0.35 19 1 -0.16 0.21 -0.04 -0.48 0.51 -0.13 0.05 -0.05 0.01 46 47 48 A A A Frequencies -- 2736.1786 2739.2866 2750.1009 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7349 4.7331 4.7824 IR Inten -- 101.5156 34.8580 135.0118 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 9 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 10 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 12 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.27 16 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 17 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 18 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 19 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 2769.2423 2780.2989 2790.1318 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5310 217.4728 151.8205 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 11 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 12 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 13 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 15 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 16 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 17 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 18 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 19 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1158.064921915.319322100.56177 X 0.99860 -0.02359 0.04725 Y 0.02258 0.99950 0.02194 Z -0.04774 -0.02085 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07479 0.04522 0.04123 Rotational constants (GHZ): 1.55841 0.94227 0.85917 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.9 (Joules/Mol) 82.43258 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.54 132.12 209.76 253.08 320.88 (Kelvin) 376.44 442.09 473.77 489.25 578.42 617.42 654.55 708.41 791.60 862.19 869.93 1038.21 1127.63 1185.94 1209.91 1242.57 1324.00 1360.99 1366.98 1412.65 1421.66 1476.19 1495.12 1636.28 1649.89 1669.91 1701.44 1790.55 1878.41 1911.99 1934.10 1972.91 2064.96 2158.17 2309.26 2537.78 2544.05 3918.39 3927.24 3936.75 3941.22 3956.78 3984.32 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095628 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.534 Vibration 1 0.596 1.975 4.546 Vibration 2 0.602 1.955 3.621 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.651 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103323D-43 -43.985805 -101.281058 Total V=0 0.273922D+17 16.437627 37.849036 Vib (Bot) 0.156200D-57 -57.806320 -133.103971 Vib (Bot) 1 0.360046D+01 0.556358 1.281062 Vib (Bot) 2 0.223838D+01 0.349933 0.805751 Vib (Bot) 3 0.139250D+01 0.143795 0.331101 Vib (Bot) 4 0.114347D+01 0.058223 0.134064 Vib (Bot) 5 0.885803D+00 -0.052663 -0.121260 Vib (Bot) 6 0.741767D+00 -0.129733 -0.298720 Vib (Bot) 7 0.616371D+00 -0.210158 -0.483906 Vib (Bot) 8 0.567677D+00 -0.245898 -0.566202 Vib (Bot) 9 0.546044D+00 -0.262773 -0.605056 Vib (Bot) 10 0.442696D+00 -0.353894 -0.814872 Vib (Bot) 11 0.406303D+00 -0.391150 -0.900656 Vib (Bot) 12 0.375432D+00 -0.425469 -0.979679 Vib (Bot) 13 0.336052D+00 -0.473593 -1.090488 Vib (Bot) 14 0.285180D+00 -0.544882 -1.254636 Vib (Bot) 15 0.249366D+00 -0.603163 -1.388834 Vib (Bot) 16 0.245782D+00 -0.609450 -1.403311 Vib (V=0) 0.414107D+03 2.617112 6.026123 Vib (V=0) 1 0.413501D+01 0.616477 1.419491 Vib (V=0) 2 0.279354D+01 0.446155 1.027310 Vib (V=0) 3 0.197955D+01 0.296566 0.682868 Vib (V=0) 4 0.174800D+01 0.242542 0.558475 Vib (V=0) 5 0.151718D+01 0.181036 0.416851 Vib (V=0) 6 0.139455D+01 0.144434 0.332571 Vib (V=0) 7 0.129367D+01 0.111824 0.257484 Vib (V=0) 8 0.125648D+01 0.099155 0.228312 Vib (V=0) 9 0.124038D+01 0.093555 0.215418 Vib (V=0) 10 0.116782D+01 0.067375 0.155136 Vib (V=0) 11 0.114427D+01 0.058528 0.134766 Vib (V=0) 12 0.112526D+01 0.051253 0.118013 Vib (V=0) 13 0.110244D+01 0.042354 0.097524 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105873D+01 0.024787 0.057074 Vib (V=0) 16 0.105714D+01 0.024134 0.055570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772683D+06 5.888001 13.557624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009453 0.000014861 0.000069677 2 8 0.000027558 0.000001806 -0.000020493 3 8 -0.000010175 -0.000025758 -0.000039421 4 6 0.000038045 0.000006248 0.000006790 5 6 -0.000023161 0.000002319 0.000004501 6 6 0.000004793 0.000001611 0.000000797 7 6 -0.000022007 0.000003593 -0.000002058 8 6 -0.000022165 0.000041780 -0.000017218 9 6 0.000013529 -0.000045040 -0.000013925 10 1 0.000000003 -0.000000226 -0.000000422 11 1 0.000001635 0.000000937 0.000001670 12 1 -0.000014083 -0.000004079 0.000003293 13 6 0.000000035 0.000000295 0.000003584 14 6 0.000004246 -0.000000221 -0.000009485 15 1 -0.000004338 0.000001584 0.000010219 16 1 -0.000004107 -0.000000446 0.000003637 17 1 -0.000000172 -0.000000244 0.000000500 18 1 0.000001043 0.000000543 -0.000001389 19 1 -0.000000133 0.000000438 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069677 RMS 0.000017139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058922 RMS 0.000015924 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06422 0.00215 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04656 Eigenvalues --- 0.06080 0.07774 0.07993 0.08517 0.08589 Eigenvalues --- 0.09240 0.10117 0.10407 0.10655 0.10774 Eigenvalues --- 0.10868 0.14119 0.14727 0.14863 0.16119 Eigenvalues --- 0.18472 0.22873 0.25905 0.26379 0.26833 Eigenvalues --- 0.26938 0.27186 0.27651 0.27936 0.28115 Eigenvalues --- 0.28725 0.36838 0.37733 0.39063 0.45022 Eigenvalues --- 0.49932 0.53993 0.61822 0.75672 0.76879 Eigenvalues --- 0.83744 Eigenvectors required to have negative eigenvalues: R3 R2 D37 D29 D38 1 0.77733 -0.21978 -0.18896 0.18256 -0.16072 R5 R13 D6 R4 D17 1 0.15878 -0.15194 0.14968 -0.14616 -0.14240 Angle between quadratic step and forces= 73.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111530 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70168 0.00002 0.00000 0.00003 0.00003 2.70171 R2 2.78057 0.00005 0.00000 0.00016 0.00016 2.78073 R3 3.67302 0.00001 0.00000 0.00003 0.00003 3.67305 R4 2.62388 0.00001 0.00000 0.00006 0.00006 2.62393 R5 2.66851 -0.00001 0.00000 -0.00008 -0.00008 2.66843 R6 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R7 2.81292 0.00001 0.00000 -0.00001 -0.00001 2.81291 R8 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R9 2.81187 -0.00001 0.00000 -0.00003 -0.00003 2.81185 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.79268 0.00000 0.00000 0.00002 0.00002 2.79270 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.62289 0.00005 0.00000 0.00011 0.00011 2.62300 R14 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R15 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 A1 2.24497 -0.00001 0.00000 -0.00011 -0.00011 2.24486 A2 2.08091 -0.00002 0.00000 -0.00014 -0.00014 2.08077 A3 2.06055 -0.00002 0.00000 -0.00003 -0.00003 2.06052 A4 2.11446 0.00001 0.00000 0.00003 0.00003 2.11449 A5 2.09722 0.00001 0.00000 0.00003 0.00003 2.09725 A6 1.70046 -0.00004 0.00000 -0.00022 -0.00022 1.70025 A7 1.58659 0.00003 0.00000 0.00013 0.00013 1.58672 A8 1.66662 0.00001 0.00000 0.00028 0.00028 1.66690 A9 2.08770 0.00001 0.00000 0.00000 0.00000 2.08770 A10 2.11555 0.00002 0.00000 0.00002 0.00002 2.11557 A11 2.04576 -0.00002 0.00000 -0.00007 -0.00007 2.04569 A12 2.01235 0.00002 0.00000 0.00003 0.00003 2.01237 A13 2.10577 -0.00001 0.00000 -0.00001 -0.00001 2.10576 A14 2.16493 -0.00001 0.00000 -0.00002 -0.00002 2.16491 A15 2.01076 -0.00002 0.00000 -0.00003 -0.00003 2.01072 A16 2.15254 0.00001 0.00000 0.00000 0.00000 2.15254 A17 2.11987 0.00001 0.00000 0.00004 0.00004 2.11991 A18 2.09821 0.00000 0.00000 0.00017 0.00017 2.09838 A19 2.03314 0.00000 0.00000 -0.00004 -0.00004 2.03309 A20 2.09279 0.00000 0.00000 -0.00010 -0.00010 2.09269 A21 2.09095 0.00001 0.00000 0.00006 0.00006 2.09101 A22 2.08279 -0.00001 0.00000 0.00002 0.00002 2.08281 A23 2.10147 0.00000 0.00000 -0.00006 -0.00006 2.10142 A24 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A25 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A28 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 1.85562 0.00006 0.00000 0.00025 0.00025 1.85587 D2 -0.89880 0.00004 0.00000 0.00067 0.00067 -0.89814 D3 1.19617 0.00005 0.00000 0.00067 0.00067 1.19683 D4 -3.03711 0.00003 0.00000 0.00063 0.00063 -3.03648 D5 1.15117 0.00002 0.00000 0.00034 0.00034 1.15151 D6 -0.51220 0.00001 0.00000 0.00031 0.00031 -0.51189 D7 2.91499 0.00001 0.00000 0.00054 0.00054 2.91553 D8 -1.83209 0.00001 0.00000 0.00008 0.00008 -1.83201 D9 2.78772 0.00000 0.00000 0.00005 0.00005 2.78777 D10 -0.06827 0.00000 0.00000 0.00029 0.00029 -0.06798 D11 0.00452 0.00001 0.00000 -0.00046 -0.00046 0.00406 D12 -3.00231 -0.00001 0.00000 -0.00064 -0.00064 -3.00296 D13 2.98940 0.00001 0.00000 -0.00021 -0.00021 2.98919 D14 -0.01743 0.00000 0.00000 -0.00039 -0.00039 -0.01782 D15 -1.19518 0.00002 0.00000 0.00086 0.00086 -1.19432 D16 1.96353 0.00002 0.00000 0.00097 0.00097 1.96450 D17 0.53401 -0.00001 0.00000 0.00068 0.00068 0.53469 D18 -2.59046 -0.00001 0.00000 0.00080 0.00080 -2.58966 D19 -2.88196 0.00000 0.00000 0.00047 0.00047 -2.88148 D20 0.27675 0.00000 0.00000 0.00059 0.00059 0.27734 D21 -0.07171 0.00001 0.00000 -0.00138 -0.00138 -0.07309 D22 3.07534 0.00000 0.00000 -0.00178 -0.00178 3.07356 D23 3.05211 0.00001 0.00000 -0.00151 -0.00151 3.05061 D24 -0.08402 0.00000 0.00000 -0.00190 -0.00190 -0.08592 D25 -0.02695 0.00000 0.00000 -0.00014 -0.00014 -0.02709 D26 3.11153 0.00000 0.00000 -0.00014 -0.00014 3.11138 D27 3.13332 0.00000 0.00000 -0.00001 -0.00001 3.13331 D28 -0.01139 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D29 -0.41404 0.00001 0.00000 0.00129 0.00129 -0.41275 D30 3.09015 0.00001 0.00000 0.00126 0.00126 3.09140 D31 2.72221 0.00001 0.00000 0.00168 0.00168 2.72389 D32 -0.05679 0.00001 0.00000 0.00164 0.00164 -0.05515 D33 3.12873 0.00000 0.00000 0.00009 0.00009 3.12882 D34 0.00043 0.00000 0.00000 0.00009 0.00009 0.00051 D35 -0.00707 0.00000 0.00000 -0.00033 -0.00033 -0.00740 D36 -3.13538 0.00000 0.00000 -0.00033 -0.00033 -3.13571 D37 0.46957 -0.00001 0.00000 -0.00033 -0.00033 0.46924 D38 -2.80825 0.00000 0.00000 -0.00014 -0.00014 -2.80839 D39 -3.04698 -0.00001 0.00000 -0.00028 -0.00028 -3.04726 D40 -0.04161 0.00000 0.00000 -0.00009 -0.00009 -0.04170 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003749 0.001800 NO RMS Displacement 0.001115 0.001200 YES Predicted change in Energy=-1.065982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C8H8O2S1|RLJ15|02-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|S,1.4212192926,0.3730746953,-0.7496021932|O,2.7 760747942,0.4550226365,-0.3006016424|O,0.6655427368,-0.8148310135,-1.1 77259173|C,0.0821892673,-1.6369374521,1.1438553874|C,-0.6980580647,-1. 5463608696,-0.0011033847|C,-1.5568191791,-0.3491794186,-0.2132704079|C ,-1.0399023153,0.9163767818,0.3743072694|C,0.2022797508,0.7825662341,1 .1636367644|C,0.5409871285,-0.437732443,1.7316322185|H,-3.0804445444,- 1.3728471725,-1.3043316542|H,0.455482783,-2.5938962561,1.4946645645|H, -0.9054505307,-2.4246066049,-0.6152030636|C,-2.7176135957,-0.449753079 1,-0.8748584913|C,-1.6450623153,2.1031444524,0.2171363593|H,0.62736805 37,1.7054839179,1.5628188259|H,1.2607845346,-0.4849734347,2.5514162132 |H,-1.277531887,3.0198908043,0.6522872301|H,-2.5552090337,2.2408370494 ,-0.3463893506|H,-3.3893138756,0.3827561723,-1.0319664718||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=2.522e-009|RMSF=1.714e-005|Z eroPoint=0.1313647|Thermal=0.1415897|Dipole=-0.9709057,0.1457541,0.018 041|DipoleDeriv=2.0602895,0.5092337,-0.2924872,-0.2968768,0.777613,0.4 144925,0.0422709,0.4037015,0.9897101,-1.394409,-0.3282571,0.3392753,0. 1273295,-0.5569994,-0.0185431,-0.4193235,-0.2013277,-0.3345362,-0.6223 549,0.0138791,0.0648416,0.1873657,-0.3554281,-0.2087541,-0.0717601,-0. 3536181,-0.7220754,-0.7575358,-0.3659379,-0.1948378,-0.1720726,-0.8226 318,0.0112616,-0.2234174,-0.3737724,-0.6534942,0.5658381,0.058375,-0.1 585626,-0.2947318,-0.1098457,-0.283858,0.2167012,0.2728597,0.5613324,- 0.0967469,-0.0042185,-0.0196052,-0.070896,0.1118986,-0.0254549,-0.1833 487,-0.0200838,-0.0857447,0.4630464,-0.164844,0.0036337,0.0928192,0.03 40749,0.0385498,0.1644611,-0.2816578,0.1605024,-0.5887493,0.0015832,0. 0881957,-0.2077596,-0.6614289,-0.0221285,0.4609804,0.4747248,-0.587403 6,-0.0177702,0.1830822,-0.0069499,0.5019248,0.9137298,0.0367995,-0.030 6865,-0.0212042,0.0329469,0.1962959,0.0608821,0.0229086,0.1486142,0.25 01488,0.0867103,0.0502881,0.0512897,0.2010425,0.1718301,-0.0442541,0.0 090141,-0.0486365,0.3120038,-0.1308181,-0.0324028,-0.0895972,0.1673282 ,0.0763231,0.0167323,0.002843,0.0645161,0.230081,0.0786807,0.0182445,0 .1349618,0.1292042,-0.4636331,-0.0799035,-0.0454238,0.0403262,-0.35901 01,0.0109575,0.0171016,-0.0262709,-0.3711151,-0.5116184,0.1276634,0.03 79314,0.0758484,-0.6014321,-0.0184728,-0.010894,0.0949416,-0.4448519,0 .133269,0.10568,0.0225623,0.0394805,0.2410228,0.108069,-0.0301147,0.04 32309,0.1835696,0.1718302,-0.0152871,0.1228707,-0.0027265,0.0653927,-0 .0034871,0.0595705,-0.0648829,0.2524935,0.1338009,0.0842152,-0.0077212 ,-0.0198898,0.3359719,0.0402268,-0.0331525,0.0782913,0.1849505,0.22130 67,-0.1666111,-0.0210609,-0.0274549,0.1241291,-0.0272437,0.0178662,-0. 0988176,0.1656476,0.2589469,0.0079791,0.032472,-0.1371774,0.0706348,-0 .0869856,-0.0123799,-0.0227447,0.1705263|Polar=120.3653157,10.7298762, 118.7395826,19.5774365,4.6961216,77.7932195|HyperPolar=268.6820557,114 .7907256,-30.3598342,-42.2398168,-361.4067049,-27.4445819,172.5178872, 158.5012077,-48.1339163,-204.2436032|PG=C01 [X(C8H8O2S1)]|NImag=1||0.5 7784781,0.20984541,0.24912014,0.17879929,0.06574627,0.13496020,-0.4242 0106,-0.05284857,-0.14536038,0.45291999,-0.02271041,-0.01054376,-0.005 94475,0.04401492,0.01833536,-0.13452145,-0.01873057,-0.06562884,0.1395 4697,0.01654344,0.05859833,-0.12056076,-0.10784345,-0.02325257,-0.0132 0672,-0.02219162,-0.00706268,0.10846563,-0.17119748,-0.20968529,-0.064 36040,0.00777149,-0.00847576,0.00394033,0.11371534,0.21757006,-0.05959 303,-0.08956642,-0.06512748,-0.00809304,-0.01053986,-0.00000802,0.0650 7604,0.11018664,0.09249723,-0.00189363,-0.01996791,-0.01600814,-0.0023 6249,-0.00054938,-0.00143948,0.03699929,0.02663496,-0.00938902,0.32374 337,0.00240250,-0.01925351,-0.01344088,-0.00399903,0.00045047,-0.00233 151,0.02305514,0.02132355,-0.00343517,-0.00767334,0.60035198,-0.003303 76,-0.02972325,-0.02668872,-0.00133055,0.00058958,-0.00260030,0.057624 49,0.05276857,-0.03977360,0.24707426,0.00607232,0.49355584,-0.01187719 ,-0.02731549,-0.01210688,0.00105726,0.00003069,-0.00043755,0.01949461, 0.02914201,-0.00599185,-0.18813504,0.01944973,-0.19557312,0.38073782,- 0.01255020,-0.02505081,-0.00963888,-0.00173616,-0.00009660,-0.00201298 ,0.02591123,0.01695861,-0.00720943,-0.00805513,-0.08215380,-0.01531763 ,-0.09120808,0.47373439,0.00863297,0.04123860,0.03612807,0.00289259,0. 00079037,0.00325294,-0.06921813,-0.06243673,0.01379859,-0.13022035,0.0 6719783,-0.25264587,0.29861080,0.08785015,0.43472867,-0.00256876,0.003 79358,0.00393922,-0.00059947,-0.00006622,0.00015868,-0.02763741,-0.005 88519,0.01433443,-0.01700134,0.02082297,-0.01567104,-0.10010098,0.0871 2441,-0.01886986,0.72620009,-0.00119028,-0.00161850,0.00037452,-0.0002 5074,0.00024195,-0.00037148,0.00576999,0.00513119,-0.00391041,0.017562 15,-0.00490068,0.01577523,0.07933660,-0.18678761,0.02037148,-0.0136168 9,0.53348512,0.00021332,-0.00172929,-0.00130284,-0.00045963,0.00002004 ,-0.00020420,0.01001613,0.00119836,-0.00275428,-0.02643312,0.01682366, -0.01666495,-0.00677982,0.01451399,-0.05509647,0.31671642,0.08083804,0 .35367434,-0.01851061,0.00533986,0.01530516,0.00350305,0.00041983,0.00 134333,-0.00366450,-0.00057171,0.00048031,-0.00565066,-0.00161984,-0.0 0387700,0.01078176,0.00881984,0.00460735,-0.07927962,-0.05998958,-0.02 148389,0.51288652,0.00481480,-0.00078762,-0.00286753,0.00002827,0.0001 4580,-0.00028537,0.00245535,-0.00042858,-0.00215537,0.00264633,-0.0019 6995,0.00098040,0.00205451,-0.04128343,-0.00926831,-0.04385426,-0.1839 8342,-0.04955031,-0.18043332,0.81740880,0.00363734,-0.00415921,-0.0005 6878,0.00186077,0.00060901,-0.00068678,0.00499613,0.00231482,-0.004174 87,-0.00735527,-0.00643914,-0.01192731,0.00380138,-0.00947675,0.016212 66,-0.01920778,-0.06123946,-0.09386702,0.19797359,0.01318768,0.2840408 0,-0.00340750,-0.01514653,-0.01215480,-0.01142252,0.00171208,0.0030743 1,0.01552679,0.01238947,-0.00371576,0.00836093,-0.00868888,-0.00147598 ,-0.01164092,-0.00446256,0.00774262,-0.01588873,-0.01440562,-0.0184913 7,-0.18902021,0.00377523,-0.08261655,0.38925541,0.00231686,-0.02335068 ,-0.01370036,-0.00183080,0.00176813,-0.00323394,0.02045617,0.01458228, -0.01462476,-0.02410481,-0.08252823,-0.02780730,-0.00280645,-0.0181585 9,0.02693304,-0.01962586,-0.00271567,-0.01780607,0.00455629,-0.0546776 9,-0.00429423,-0.05200640,0.67515574,-0.00720238,0.03804000,0.01493179 ,0.01250840,-0.00219032,0.00846095,-0.04169822,-0.04511988,0.01056400, 0.03745968,0.03271665,0.05636270,0.00836824,0.01575704,-0.05502665,-0. 02268824,-0.00983239,-0.00536647,-0.09674001,0.00629322,-0.10445599,0. 22680890,-0.06133972,0.26357674,0.00103349,0.00164659,0.00526669,-0.00 263529,-0.00094088,0.00127219,-0.00408753,-0.00382824,0.00268598,-0.09 652799,-0.09223645,-0.03936321,-0.00934536,-0.01716834,-0.03130135,-0. 00517400,-0.00025117,-0.00162042,-0.01520143,0.02566801,-0.01833590,-0 .08352990,0.08711926,-0.04798881,0.32451366,-0.01121557,0.04094509,0.0 4690340,0.00787462,-0.00103841,0.00586099,-0.05679818,-0.05067025,0.01 946113,-0.02608107,-0.24466225,-0.03276617,-0.01146340,0.02695333,-0.1 0692322,-0.00204874,0.00005581,0.00656763,0.02606599,-0.01160369,0.035 45215,0.08827830,-0.31832647,0.05095802,-0.00128618,0.67645005,0.00883 983,0.00410879,-0.01598235,0.00074778,0.00037480,-0.00058082,-0.002923 37,-0.00331258,-0.00404493,-0.04129396,-0.12124091,-0.11092189,-0.0233 2024,-0.02242051,-0.03557396,-0.00151959,0.00105025,-0.00258453,-0.016 21175,0.01920473,-0.01322552,-0.04997271,0.14856198,-0.11965264,0.2171 6622,-0.02980566,0.43171715,-0.00030518,0.00013654,-0.00004849,0.00019 941,-0.00000642,0.00009992,-0.00011119,-0.00025255,0.00030528,0.000734 90,0.00017483,0.00085464,-0.00233353,-0.00013307,-0.00025343,-0.018046 67,-0.02517910,-0.01973377,0.00002291,0.00113468,-0.00429909,-0.000383 26,-0.00014372,-0.00038483,-0.00011304,-0.00082556,-0.00001191,0.07090 456,-0.00065505,0.00039041,0.00013316,0.00029361,-0.00012615,0.0001073 2,0.00036682,-0.00064671,-0.00021575,0.00060595,-0.00029394,0.00053126 ,-0.00087873,0.00156664,0.00031792,-0.01100874,-0.00484725,-0.00843473 ,0.00033874,-0.00005950,-0.00184173,0.00014634,0.00008626,-0.00011233, -0.00002179,-0.00044146,-0.00010186,0.06650052,0.20234116,-0.00028475, 0.00028540,0.00008619,0.00024312,-0.00006610,0.00007482,0.00045214,-0. 00016299,-0.00036916,0.00012060,-0.00002719,-0.00001870,0.00010688,0.0 0069076,-0.00295945,-0.01619919,-0.01589672,-0.00609691,-0.00476371,-0 .00169029,0.00556790,0.00043993,0.00000221,-0.00051076,0.00002377,-0.0 0014768,-0.00009843,0.04369719,0.08149923,0.06585613,0.00120468,-0.000 10863,0.00117424,-0.00062255,0.00038863,-0.00025865,-0.00281023,-0.001 51637,0.00082462,-0.05580587,0.05893181,-0.01540874,-0.00790977,0.0175 4807,-0.02063348,0.00218391,0.00180504,-0.00359630,0.00004044,-0.00017 524,0.00040347,0.00160571,-0.00040468,-0.00323143,0.00549374,-0.007129 61,-0.00014796,0.00006273,0.00006190,-0.00020422,0.05842756,-0.0014800 4,0.00041037,0.00001416,0.00111399,-0.00011010,0.00041358,0.00062244,- 0.00010349,-0.00041451,0.05745611,-0.17905306,0.05330119,0.00847601,-0 .00473591,0.01191166,0.00014173,-0.00010991,-0.00042637,0.00011447,0.0 0003679,0.00012597,-0.00078829,-0.00090381,-0.00218728,0.00308203,-0.0 4127363,0.00050817,0.00010250,0.00018699,0.00005569,-0.06787448,0.2251 9485,0.00039460,-0.00017367,-0.00083377,-0.00050248,-0.00016559,-0.000 21701,0.00177676,0.00098008,-0.00076022,-0.02024467,0.05201031,-0.0587 6185,-0.01812251,0.02163084,-0.01228702,-0.00324757,-0.00123222,-0.000 08351,-0.00022627,0.00009106,-0.00048017,-0.00235402,-0.00237140,0.002 18193,0.00223550,-0.00771403,0.00620885,-0.00003328,-0.00002852,0.0000 8945,0.03947735,-0.06324988,0.06596393,-0.00101830,-0.00157110,0.00103 058,0.00011680,0.00030325,-0.00002419,-0.00559572,-0.00583460,0.001016 86,-0.00358753,-0.01142548,-0.01753445,-0.04105211,-0.02827506,-0.0188 6013,0.00420817,0.01597358,0.00457641,-0.00136960,0.00110675,-0.001290 93,0.00034804,-0.00008328,-0.00044222,0.00284292,-0.00005119,-0.003900 73,-0.00053085,0.00035978,-0.00034983,-0.00106900,-0.00025812,0.000283 25,0.04817764,-0.00114601,0.00066381,0.00082616,0.00059607,-0.00010289 ,0.00028388,-0.00567315,-0.00606225,0.00152803,-0.00250449,0.00174967, -0.00655138,-0.02915219,-0.15273980,-0.08539475,0.00612611,-0.03090058 ,-0.01161950,0.00188041,-0.00124568,0.00073930,0.00034538,0.00105544,- 0.00145626,0.00148054,-0.00231987,-0.00079920,0.00058045,0.00018147,0. 00013337,-0.00049465,0.00087134,0.00048871,0.02835521,0.19035081,0.000 35391,0.00213130,-0.00029513,0.00033179,-0.00035469,0.00018876,0.00208 963,0.00165767,-0.00004244,-0.01450966,-0.02011395,-0.02150050,-0.0185 7151,-0.08275465,-0.09355024,-0.00023603,-0.00284437,0.00465026,-0.000 08785,0.00068545,0.00086295,0.00006088,0.00083414,-0.00044338,-0.00449 653,-0.00107387,-0.00029228,-0.00024762,0.00027830,0.00027153,0.000379 50,0.00014892,-0.00095427,0.03462725,0.10176532,0.11184925,0.00115832, -0.00079866,-0.00018340,-0.00052841,0.00011112,-0.00026746,-0.00040467 ,0.00174243,-0.00071045,0.00101098,0.00299416,0.00067748,-0.04054257,0 .02204328,-0.01906900,-0.44660537,-0.03293855,-0.22051392,-0.01907498, -0.02804918,-0.01905286,-0.00106249,-0.00049418,-0.00069456,0.00031281 ,-0.00069288,0.00005681,-0.05591176,-0.05583854,-0.02184895,-0.0001215 4,-0.00032733,-0.00023518,-0.00097933,0.00055800,0.00017137,0.67314405 ,0.00016294,0.00008921,-0.00084784,0.00010368,0.00003736,0.00029968,0. 00060215,0.00008538,0.00027087,0.00329935,-0.00083220,0.00250931,0.023 68029,-0.00261067,0.01082638,-0.03228616,-0.06843805,-0.02156995,-0.02 360433,-0.00850544,-0.01551765,-0.00163588,-0.00126891,-0.00284403,-0. 00047263,-0.00306499,-0.00026808,-0.05308830,-0.17577471,-0.06290311,- 0.00023259,0.00012236,0.00055979,0.00093601,-0.00109592,0.00021292,-0. 00231693,0.41548971,0.00050264,-0.00072696,-0.00082067,-0.00021038,0.0 0008694,-0.00000370,0.00083616,0.00109625,0.00022579,0.00121527,0.0014 3732,0.00237531,-0.02054361,0.01204700,-0.00337581,-0.21922150,-0.0223 5501,-0.18218266,-0.01866274,-0.01915802,-0.00950773,-0.00187383,-0.00 045520,-0.00048041,0.00002109,-0.00182280,-0.00017745,-0.02129034,-0.0 6431315,-0.06901075,0.00006803,-0.00004127,-0.00006752,-0.00010711,-0. 00002139,-0.00001447,0.29555068,0.07059873,0.30743420,0.00015402,0.000 11018,-0.00156660,-0.00095256,0.00009497,0.00021316,0.00001393,-0.0002 8020,0.00108845,0.00295204,0.00228235,0.00297520,-0.00196867,0.0004541 1,-0.00344564,0.01078729,0.00197213,0.00474785,-0.16606180,0.20069740, -0.02951126,-0.03190162,0.03350946,-0.01978781,-0.00250918,-0.00584691 ,-0.00175429,0.00001869,-0.00014516,0.00013411,-0.00008651,-0.00012827 ,0.00017248,0.00021379,-0.00045516,-0.00007095,-0.00190685,-0.00353652 ,-0.00256101,0.42501531,-0.00198738,0.00004041,0.00123292,0.00133967,0 .00014953,0.00040364,-0.00005759,-0.00037542,-0.00004864,-0.00092821,- 0.00147965,-0.00089094,-0.00019842,-0.00254234,-0.00086190,-0.00119066 ,-0.05357289,-0.01240849,0.19985328,-0.45968990,0.04969198,0.03075904, -0.01268940,0.01476964,-0.00073479,0.00418999,-0.00004955,0.00029991,0 .00036607,0.00024427,0.00002262,0.00025500,-0.00013113,0.00048761,-0.0 0028402,0.00016179,0.00227063,-0.00427488,0.00048755,-0.19078695,0.739 07202,0.00070743,0.00064465,-0.00119656,-0.00091076,-0.00024410,0.0000 4062,-0.00025876,-0.00089469,0.00110251,0.00205003,0.00168516,0.002718 99,-0.00157029,0.00002100,-0.00276556,0.00344942,-0.01107428,0.0055518 0,-0.02905584,0.05021290,-0.06575062,-0.02071055,0.01831334,-0.0040864 8,-0.00210359,-0.00389985,-0.00037327,0.00026690,0.00000871,-0.0002955 8,0.00003688,0.00001405,-0.00000319,0.00026936,-0.00030303,-0.00010524 ,-0.00140537,-0.00296158,-0.00020714,0.15625132,0.00066650,0.22822643, 0.00218095,0.00454856,0.00330842,-0.00091561,-0.00077184,-0.00073124,- 0.00186723,-0.00146441,0.00153974,0.00423603,0.00187819,-0.00034621,0. 00087940,0.00110189,-0.00215353,-0.00190097,0.00132370,-0.00153202,-0. 01823137,-0.01792658,-0.01783039,-0.06227800,-0.05944947,-0.02704513,0 .00462904,-0.00130896,0.00118791,-0.00006294,-0.00002233,-0.00016715,- 0.00004275,-0.00004729,0.00005101,-0.00034399,-0.00031286,0.00013136,- 0.00002705,-0.00069228,-0.00012244,-0.00155202,0.00007062,-0.00065854, 0.07622516,0.00282817,-0.00111803,-0.00435386,-0.00146980,-0.00043517, -0.00036074,-0.00011291,0.00007396,0.00057276,0.00135130,-0.00121310,0 .00235768,-0.00007116,0.00050966,-0.00078768,0.00039630,0.00026976,0.0 0044722,-0.00810614,0.00104167,-0.00526240,-0.06095809,-0.16536165,-0. 05658032,-0.00675687,-0.04247686,-0.00247537,-0.00003678,-0.00003835,- 0.00002024,-0.00015511,-0.00037527,-0.00009228,0.00007280,-0.00012746, -0.00013695,0.00018019,-0.00002137,0.00006952,0.00027839,-0.00049010,0 .00010252,0.07179485,0.20998490,0.00218850,-0.00684842,-0.00704519,-0. 00077549,0.00034287,-0.00033469,0.00189494,0.00147673,-0.00128085,-0.0 0447709,0.00082952,0.00067044,-0.00114324,-0.00060361,0.00149175,-0.00 151136,-0.00062296,-0.00016619,-0.01600322,-0.01209107,-0.00725625,-0. 02718881,-0.05922473,-0.05805451,0.00243396,0.00994663,0.00659579,-0.0 0012983,-0.00002935,0.00013014,0.00017150,0.00023856,0.00023141,0.0004 3854,0.00017552,-0.00031966,-0.00000327,-0.00017187,-0.00015692,-0.000 40026,-0.00004009,-0.00073173,0.04364382,0.06576880,0.06666944,0.00155 932,-0.00001213,0.00166032,-0.00087256,0.00033245,-0.00093235,-0.00152 517,-0.00056659,0.00055800,-0.00612434,-0.00622065,-0.01475768,0.00239 148,-0.00008839,-0.00455314,0.00002641,-0.00003305,0.00050885,0.002616 66,-0.00048717,-0.00344121,-0.00544047,0.01123591,-0.01608840,-0.11975 804,0.00133624,-0.08656199,-0.00002457,-0.00006930,-0.00005620,-0.0003 8769,-0.00034560,0.00067422,-0.00043561,-0.00016738,-0.00000401,0.0000 2945,-0.00006426,0.00002337,0.00016052,0.00007217,0.00020217,-0.000541 27,0.00029878,0.00127818,0.12849484,0.00007139,0.00012446,0.00036428,0 .00006327,-0.00014382,-0.00015367,-0.00000138,-0.00008392,-0.00004676, -0.01839269,-0.00557193,-0.02075761,-0.00043825,-0.00253454,-0.0010268 1,-0.00005275,-0.00004644,-0.00002174,-0.00017921,-0.00210711,0.001258 24,0.01924060,-0.00917019,0.02261022,0.00448577,-0.03387267,0.00649111 ,0.00000728,-0.00001091,0.00000696,-0.00063678,-0.00017599,-0.00066624 ,-0.00009708,0.00018718,-0.00045058,0.00001958,0.00007481,0.00002473,0 .00050887,-0.00010429,0.00020361,0.00065263,-0.00036569,0.00056332,-0. 00530112,0.05379220,0.00087925,-0.00101865,-0.00187714,-0.00088857,0.0 0005534,-0.00037659,0.00115082,0.00112290,0.00024500,-0.01712415,-0.01 166824,-0.01414881,-0.00275557,-0.00128611,0.00238494,0.00018229,0.000 03206,-0.00004850,-0.00246077,0.00134363,0.00179956,-0.01624165,0.0102 2350,-0.01032812,-0.08597226,0.00931480,-0.14148060,-0.00003115,-0.000 02899,0.00001961,0.00061215,-0.00039440,-0.00006692,0.00028314,0.00008 893,-0.00033360,0.00010485,0.00013125,0.00000437,-0.00000596,-0.000229 77,-0.00015679,0.00107012,0.00047690,-0.00060924,0.12130740,-0.0083425 5,0.16506724,0.00024711,0.00056363,0.00015073,-0.00026528,-0.00015296, -0.00011021,-0.00027363,-0.00016565,0.00014456,0.00001608,0.00016056,0 .00025898,-0.00001092,0.00020422,0.00004997,0.00175846,0.00113804,-0.0 0412303,0.00784260,0.01158949,0.00346176,-0.00177640,0.00043209,0.0010 6153,0.00004076,-0.00044387,0.00005085,-0.00017320,-0.00020818,0.00025 239,0.00001030,-0.00001665,-0.00001050,0.00005789,0.00007995,-0.000084 99,0.00003298,-0.00002228,0.00022151,-0.05944513,-0.05848479,-0.024853 06,-0.00044216,0.00056153,-0.00040885,0.00008461,-0.00001291,-0.000019 15,0.06089274,0.00098925,0.00026667,-0.00041157,-0.00075768,-0.0001406 1,-0.00013239,-0.00034592,-0.00008838,0.00041216,0.00040053,0.00053348 ,0.00060385,-0.00021273,-0.00013879,-0.00071907,0.00191774,-0.00216608 ,-0.00081350,-0.00083502,-0.04220405,-0.01034579,-0.00035802,-0.000714 35,0.00009386,-0.00041489,-0.00099992,-0.00010368,-0.00010943,-0.00023 960,0.00000994,0.00000824,-0.00007600,0.00003188,0.00008328,-0.0001138 7,-0.00007819,0.00031605,0.00027389,0.00025525,-0.05631430,-0.17100188 ,-0.06463541,0.00061597,0.00008409,0.00035816,0.00009164,0.00006547,0. 00011856,0.05904582,0.21587579,0.00047015,-0.00023788,-0.00002652,-0.0 0011644,0.00002055,-0.00011716,0.00009691,0.00025401,-0.00012367,-0.00 025395,-0.00020670,-0.00048605,0.00031767,0.00000782,0.00013564,-0.003 83692,-0.00083738,0.00568031,0.00002415,-0.00278880,0.00610050,0.00176 214,0.00034634,-0.00216844,-0.00019115,0.00066083,-0.00016157,0.000195 62,-0.00001775,-0.00046297,-0.00000240,-0.00003509,0.00000861,-0.00017 870,-0.00004215,0.00009745,0.00025423,-0.00012005,-0.00024336,-0.02412 115,-0.06620087,-0.07042129,-0.00039288,0.00035086,0.00023350,-0.00012 108,0.00008324,0.00017916,0.03835633,0.07974638,0.06325276,-0.00044728 ,-0.00039252,0.00016778,0.00050825,0.00004153,-0.00001315,0.00043946,0 .00030645,-0.00042979,-0.00070388,-0.00072746,-0.00093794,0.00020882,- 0.00050863,0.00075756,-0.00103902,0.00071580,0.00157491,-0.01962183,0. 01572369,-0.01381440,0.00239698,0.00116926,-0.00233761,-0.00007688,0.0 0165788,-0.00032865,0.00012726,0.00034474,-0.00005019,0.00002185,0.000 07150,-0.00004797,-0.00000362,0.00005577,0.00009938,-0.00028836,-0.000 11092,-0.00012406,-0.17203645,0.01951708,-0.08120460,0.00006884,-0.000 03241,-0.00002475,-0.00021278,0.00007019,-0.00004925,-0.00863394,-0.00 396287,-0.01206691,0.19875377,0.00030201,-0.00017996,0.00000185,-0.000 08592,0.00001005,-0.00007427,0.00000323,0.00024496,-0.00015718,-0.0004 8778,-0.00024593,-0.00056471,0.00035112,-0.00016828,0.00058142,0.00032 395,-0.00115017,0.00057436,0.02868330,-0.01074325,0.01493847,0.0017592 8,-0.00220430,-0.00030413,0.00038718,0.00081459,0.00015690,-0.00006103 ,0.00004677,-0.00007776,0.00001374,-0.00003537,-0.00000255,-0.00005137 ,0.00004251,-0.00000996,0.00009025,-0.00158694,-0.00020627,0.01793774, -0.03664462,0.01243934,-0.00005285,-0.00001779,-0.00006874,-0.00008517 ,-0.00004339,0.00009041,-0.01451826,0.00056047,-0.01109528,-0.03399566 ,0.05102763,-0.00076565,0.00023740,0.00072742,0.00042225,0.00006561,0. 00014830,-0.00033137,-0.00027431,-0.00017812,0.00005847,0.00011943,0.0 0021530,-0.00011401,-0.00012509,-0.00000362,0.00170511,0.00089255,-0.0 0221196,-0.01077988,0.00724924,0.00024187,-0.00329068,-0.00053610,0.00 471621,0.00039701,-0.00062722,0.00047358,-0.00011730,0.00013286,0.0002 8794,-0.00001245,0.00000493,0.00000933,0.00009127,0.00002997,-0.000015 66,-0.00010808,-0.00023671,-0.00015940,-0.08203734,0.01345305,-0.09117 939,0.00000160,-0.00006894,-0.00004989,0.00033187,-0.00013383,-0.00027 757,-0.01425010,-0.00430176,-0.00171950,0.10870314,-0.01594300,0.08867 673,-0.00059490,0.00002335,-0.00011614,0.00027909,-0.00005899,0.000088 67,0.00080195,-0.00014280,-0.00013135,-0.00025850,0.00044041,0.0001172 1,-0.00063308,0.00097991,-0.00471993,-0.02932154,0.02225791,-0.0135861 1,-0.00200800,-0.00076961,0.00062132,0.00025948,0.00015574,0.00011914, 0.00009148,-0.00002493,-0.00010239,0.00592612,-0.00017033,-0.00154645, -0.00019484,0.00008534,-0.00004061,0.00002013,-0.00015188,0.00006409,- 0.10823574,0.08927900,-0.01372190,-0.00089518,-0.00032401,-0.00050193, -0.00001373,-0.00006296,0.00001693,-0.00004109,-0.00000717,-0.00004123 ,0.00003734,-0.00015758,-0.00019549,0.00053871,-0.00051351,0.00009640, 0.13424229,0.00040291,-0.00046307,-0.00002977,-0.00022261,0.00007383,- 0.00016690,0.00006454,0.00065124,-0.00010771,-0.00121127,-0.00025104,- 0.00111014,0.00122406,-0.00072156,-0.00060066,0.00898748,0.00205409,0. 00339652,-0.00073158,0.00065659,0.00026038,0.00004341,-0.00057762,0.00 072786,0.00024256,0.00134027,0.00012143,0.01089954,-0.02268683,-0.0019 3594,-0.00005211,-0.00012507,0.00003455,-0.00003091,-0.00010973,-0.000 05841,0.09113099,-0.14869907,0.02299648,-0.00035279,-0.00092377,-0.000 29964,0.00006267,0.00007688,0.00000096,0.00007381,-0.00001282,-0.00002 966,0.00025035,0.00022428,0.00011208,0.00005665,0.00027273,0.00006156, -0.11083803,0.16922035,0.00005268,0.00048139,0.00055860,0.00009456,0.0 0000671,-0.00000639,-0.00126364,-0.00043356,0.00020294,0.00076935,0.00 001003,0.00023738,-0.00417576,-0.00167391,0.00515379,-0.01827524,0.010 88242,-0.00092601,0.00061810,0.00060652,-0.00292669,0.00019711,0.00017 758,-0.00021748,-0.00012880,-0.00034126,0.00015486,0.00116157,-0.00788 492,0.00743892,0.00034811,0.00001182,-0.00017760,0.00007104,0.00012826 ,-0.00005303,-0.01272288,0.02203183,-0.04363201,-0.00031948,-0.0002495 6,-0.00036769,0.00004536,-0.00000749,-0.00001701,-0.00002914,-0.000005 68,0.00000440,-0.00014885,-0.00008905,0.00024257,0.00012670,-0.0002787 2,0.00029871,0.03357959,-0.02337258,0.03403209||-0.00000945,-0.0000148 6,-0.00006968,-0.00002756,-0.00000181,0.00002049,0.00001017,0.00002576 ,0.00003942,-0.00003804,-0.00000625,-0.00000679,0.00002316,-0.00000232 ,-0.00000450,-0.00000479,-0.00000161,-0.00000080,0.00002201,-0.0000035 9,0.00000206,0.00002217,-0.00004178,0.00001722,-0.00001353,0.00004504, 0.00001392,0.,0.00000023,0.00000042,-0.00000164,-0.00000094,-0.0000016 7,0.00001408,0.00000408,-0.00000329,-0.00000004,-0.00000029,-0.0000035 8,-0.00000425,0.00000022,0.00000948,0.00000434,-0.00000158,-0.00001022 ,0.00000411,0.00000045,-0.00000364,0.00000017,0.00000024,-0.00000050,- 0.00000104,-0.00000054,0.00000139,0.00000013,-0.00000044,0.00000026||| @ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:30:59 2017.