Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\exo_TS_ts_PM6_opt1.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 C -0.58854 -0.60109 0.66483 C -0.89375 0.82394 0.51409 H -1.33035 -2.61554 0.26114 C -1.56124 -1.55843 0.13528 C -2.13391 1.1917 -0.16621 C -3.00016 0.25832 -0.62199 C -2.70455 -1.1526 -0.46267 H -2.33489 2.25737 -0.28219 H -3.93076 0.52944 -1.11557 H -3.43565 -1.86681 -0.84166 O 1.48462 1.19414 -0.53932 S 1.98979 -0.1589 -0.60677 O 3.24849 -0.68695 -0.19852 C 0.01461 1.78064 0.86334 H 0.85078 1.61163 1.53137 H -0.10274 2.82047 0.58279 C 0.61168 -1.03197 1.1535 H 1.24121 -0.43413 1.80286 H 0.87591 -2.08069 1.19121 Add virtual bond connecting atoms C14 and O11 Dist= 4.00D+00. Add virtual bond connecting atoms H15 and O11 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4651 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4639 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3656 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3647 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3526 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3525 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4503 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4458 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1148 calculate D2E/DX2 analytically ! ! R15 R(11,15) 2.2054 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4247 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0841 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.4145 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.7881 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.469 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.9954 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.122 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.4992 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.8711 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.6919 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.4279 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.7806 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.8548 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.3622 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.2511 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.9279 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.821 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8475 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.604 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.5485 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.2314 calculate D2E/DX2 analytically ! ! A20 A(12,11,15) 108.746 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 129.9527 calculate D2E/DX2 analytically ! ! A22 A(2,14,11) 95.6541 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 124.2014 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 122.3094 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 99.7714 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.1384 calculate D2E/DX2 analytically ! ! A27 A(1,17,18) 123.413 calculate D2E/DX2 analytically ! ! A28 A(1,17,19) 122.1968 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.8231 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.7574 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -173.6826 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 172.6878 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.2373 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -179.3949 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.4734 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 7.069 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) -174.0096 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 24.8473 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -174.8198 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -161.9045 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -1.5717 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 1.4966 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -179.056 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 174.4677 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -6.0848 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,11) 62.2066 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) -19.7346 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) 167.5379 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,11) -110.5424 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) 167.5164 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) -5.2111 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 1.041 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -178.9665 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) 179.9135 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) -0.094 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -0.9814 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.0821 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.5959 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.3406 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.3134 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.6939 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.6257 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.3671 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -106.517 calculate D2E/DX2 analytically ! ! D36 D(15,11,12,13) -77.9663 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -54.5721 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) -178.7706 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 6 0 -0.588536 -0.601091 0.664829 2 6 0 -0.893753 0.823943 0.514092 3 1 0 -1.330349 -2.615538 0.261139 4 6 0 -1.561240 -1.558433 0.135280 5 6 0 -2.133906 1.191703 -0.166211 6 6 0 -3.000156 0.258318 -0.621989 7 6 0 -2.704545 -1.152595 -0.462670 8 1 0 -2.334885 2.257373 -0.282190 9 1 0 -3.930764 0.529442 -1.115573 10 1 0 -3.435645 -1.866805 -0.841659 11 8 0 1.484622 1.194143 -0.539315 12 16 0 1.989791 -0.158898 -0.606772 13 8 0 3.248494 -0.686951 -0.198515 14 6 0 0.014606 1.780637 0.863338 15 1 0 0.850777 1.611625 1.531374 16 1 0 -0.102739 2.820474 0.582793 17 6 0 0.611680 -1.031966 1.153502 18 1 0 1.241205 -0.434130 1.802862 19 1 0 0.875913 -2.080689 1.191214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465128 0.000000 3 H 2.184319 3.476296 0.000000 4 C 1.463926 2.502949 1.089322 0.000000 5 C 2.508567 1.461519 3.914513 2.825259 0.000000 6 C 2.865379 2.459176 3.439072 2.438139 1.352527 7 C 2.460265 2.853022 2.133663 1.352551 2.430895 8 H 3.481005 2.183036 5.004954 3.915761 1.090640 9 H 3.952015 3.459187 4.306785 3.396837 2.137423 10 H 3.460862 3.942005 2.491794 2.136094 3.391935 11 O 2.995131 2.627429 4.804004 4.160412 3.637713 12 S 2.908655 3.246096 4.220389 3.888336 4.361547 13 O 3.933896 4.466410 4.989643 4.899433 5.700931 14 C 2.464917 1.364680 4.636583 3.763343 2.454163 15 H 2.778243 2.167646 4.923384 4.220921 3.459257 16 H 3.456853 2.148618 5.582178 4.637059 2.709159 17 C 1.365640 2.473777 2.659979 2.456731 3.771550 18 H 2.161237 2.793156 3.707875 3.449433 4.232252 19 H 2.147301 3.468011 2.453303 2.706929 4.648673 6 7 8 9 10 6 C 0.000000 7 C 1.450325 0.000000 8 H 2.134074 3.434691 0.000000 9 H 1.087734 2.181546 2.495416 0.000000 10 H 2.180379 1.090062 4.305058 2.462148 0.000000 11 O 4.582121 4.802309 3.973060 5.486375 5.802572 12 S 5.007382 4.800520 4.964528 5.982112 5.692756 13 O 6.333916 5.977062 6.312699 7.339098 6.817874 14 C 3.689504 4.213779 2.656994 4.587758 5.302365 15 H 4.614986 4.925184 3.722156 5.571408 6.008675 16 H 4.051070 4.862886 2.459218 4.773578 5.925193 17 C 4.226412 3.691058 4.643620 5.312296 4.588950 18 H 4.934423 4.606275 4.937616 6.016228 5.560483 19 H 4.876738 4.051712 5.594544 5.936177 4.771567 11 12 13 14 15 11 O 0.000000 12 S 1.445844 0.000000 13 O 2.601135 1.424727 0.000000 14 C 2.114795 3.134386 4.204112 0.000000 15 H 2.205403 3.000629 3.744999 1.083522 0.000000 16 H 2.534520 3.830196 4.913577 1.083391 1.808401 17 C 2.929713 2.400000 2.983249 2.889884 2.681143 18 H 2.862921 2.538202 2.845811 2.700452 2.100298 19 H 3.753636 2.857754 3.082692 3.969785 3.708035 16 17 18 19 16 H 0.000000 17 C 3.959469 0.000000 18 H 3.726554 1.084149 0.000000 19 H 5.034812 1.082156 1.794076 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588536 -0.601091 0.664829 2 6 0 -0.893753 0.823943 0.514092 3 1 0 -1.330349 -2.615538 0.261139 4 6 0 -1.561240 -1.558433 0.135280 5 6 0 -2.133906 1.191703 -0.166211 6 6 0 -3.000156 0.258318 -0.621989 7 6 0 -2.704545 -1.152595 -0.462670 8 1 0 -2.334885 2.257373 -0.282190 9 1 0 -3.930764 0.529442 -1.115573 10 1 0 -3.435645 -1.866805 -0.841659 11 8 0 1.484622 1.194143 -0.539315 12 16 0 1.989791 -0.158898 -0.606772 13 8 0 3.248494 -0.686951 -0.198515 14 6 0 0.014606 1.780637 0.863338 15 1 0 0.850777 1.611625 1.531374 16 1 0 -0.102739 2.820474 0.582793 17 6 0 0.611680 -1.031966 1.153502 18 1 0 1.241205 -0.434130 1.802862 19 1 0 0.875913 -2.080689 1.191214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752717 0.6888584 0.5913474 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 336.7927457858 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) = -0.396580564615E-02 A.U. after 22 cycles NFock= 21 Conv=0.68D-08 -V/T= 0.9999 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=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=4.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.13D-05 Max=6.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=9.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.55D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.18D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.61D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.70D-09 Max=3.87D-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 -- -1.17202 -1.10103 -1.08529 -1.01813 -0.99224 Alpha occ. eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74591 -0.71700 Alpha occ. eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 Alpha occ. eigenvalues -- -0.54099 -0.53105 -0.52012 -0.51167 -0.49632 Alpha occ. eigenvalues -- -0.48248 -0.45657 -0.44328 -0.43491 -0.42902 Alpha occ. eigenvalues -- -0.40165 -0.38210 -0.34442 -0.31413 Alpha virt. eigenvalues -- -0.03734 -0.01313 0.02247 0.03161 0.04010 Alpha virt. eigenvalues -- 0.08959 0.10224 0.13868 0.14047 0.15545 Alpha virt. eigenvalues -- 0.16567 0.18134 0.18772 0.19142 0.20439 Alpha virt. eigenvalues -- 0.20745 0.21112 0.21327 0.21375 0.22080 Alpha virt. eigenvalues -- 0.22158 0.22312 0.23453 0.28304 0.29237 Alpha virt. eigenvalues -- 0.29782 0.30387 0.33472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.807627 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123889 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.840218 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.253315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077566 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215416 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.061448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858408 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631600 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809811 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.623784 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.117006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850619 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851586 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.527402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823746 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824461 Mulliken charges: 1 1 C 0.192373 2 C -0.123889 3 H 0.159782 4 C -0.253315 5 C -0.077566 6 C -0.215416 7 C -0.061448 8 H 0.144080 9 H 0.153821 10 H 0.141592 11 O -0.631600 12 S 1.190189 13 O -0.623784 14 C -0.117006 15 H 0.149381 16 H 0.148414 17 C -0.527402 18 H 0.176254 19 H 0.175539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.192373 2 C -0.123889 4 C -0.093533 5 C 0.066514 6 C -0.061595 7 C 0.080144 11 O -0.631600 12 S 1.190189 13 O -0.623784 14 C 0.180789 17 C -0.175609 APT charges: 1 1 C 0.192373 2 C -0.123889 3 H 0.159782 4 C -0.253315 5 C -0.077566 6 C -0.215416 7 C -0.061448 8 H 0.144080 9 H 0.153821 10 H 0.141592 11 O -0.631600 12 S 1.190189 13 O -0.623784 14 C -0.117006 15 H 0.149381 16 H 0.148414 17 C -0.527402 18 H 0.176254 19 H 0.175539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.192373 2 C -0.123889 4 C -0.093533 5 C 0.066514 6 C -0.061595 7 C 0.080144 11 O -0.631600 12 S 1.190189 13 O -0.623784 14 C 0.180789 17 C -0.175609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6229 Y= 0.5471 Z= -0.4661 Tot= 2.7196 N-N= 3.367927457858D+02 E-N=-6.020998082205D+02 KE=-3.430471068208D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.487 -15.055 106.263 21.658 -1.727 37.302 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 6 0.000039676 -0.000034151 0.000027849 2 6 -0.000003331 0.000033069 -0.000008140 3 1 0.000001158 -0.000000559 0.000007267 4 6 0.000004272 0.000014621 0.000000061 5 6 0.000007580 -0.000022343 0.000005149 6 6 -0.000003580 0.000022328 -0.000005813 7 6 0.000005206 -0.000021336 0.000004600 8 1 -0.000001238 0.000005917 0.000006699 9 1 -0.000001274 -0.000005654 0.000001727 10 1 0.000001029 0.000005049 -0.000006362 11 8 0.002621440 -0.001023235 -0.002504209 12 16 0.001008759 0.000616651 -0.001290428 13 8 -0.000000691 0.000003737 0.000004907 14 6 -0.002636185 0.001024892 0.002488809 15 1 0.000005651 0.000003539 0.000004396 16 1 0.000007495 0.000000591 0.000003756 17 6 -0.001068247 -0.000627531 0.001243666 18 1 0.000006204 -0.000004603 0.000008409 19 1 0.000006078 0.000009017 0.000007657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636185 RMS 0.000778393 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004677991 RMS 0.001013470 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02536 0.00432 0.00605 0.00841 0.01060 Eigenvalues --- 0.01406 0.01760 0.01880 0.02219 0.02268 Eigenvalues --- 0.02338 0.02629 0.02812 0.03046 0.03155 Eigenvalues --- 0.03385 0.05918 0.07333 0.08011 0.08729 Eigenvalues --- 0.09338 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13289 0.14755 0.14905 0.16334 Eigenvalues --- 0.18002 0.21302 0.25427 0.26231 0.26411 Eigenvalues --- 0.26590 0.27266 0.27446 0.27677 0.28033 Eigenvalues --- 0.32050 0.39876 0.40530 0.43824 0.44714 Eigenvalues --- 0.49340 0.61209 0.64567 0.68599 0.71114 Eigenvalues --- 0.85112 Eigenvectors required to have negative eigenvalues: R14 D9 D18 D11 D21 1 -0.70180 0.32775 -0.30106 0.26112 -0.24575 R15 A21 D37 R13 A20 1 -0.16989 -0.13302 -0.12992 0.12286 -0.09268 RFO step: Lambda0=7.805736445D-04 Lambda=-2.17007575D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03192584 RMS(Int)= 0.00073530 Iteration 2 RMS(Cart)= 0.00098827 RMS(Int)= 0.00015167 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00015167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76869 0.00075 0.00000 -0.01240 -0.01239 2.75630 R2 2.76642 0.00006 0.00000 -0.00577 -0.00576 2.76066 R3 2.58069 -0.00028 0.00000 0.01278 0.01278 2.59347 R4 2.76187 0.00010 0.00000 -0.00591 -0.00591 2.75597 R5 2.57887 0.00078 0.00000 0.01247 0.01247 2.59134 R6 2.05852 0.00000 0.00000 -0.00018 -0.00018 2.05834 R7 2.55595 -0.00012 0.00000 0.00350 0.00349 2.55944 R8 2.55591 -0.00008 0.00000 0.00341 0.00340 2.55931 R9 2.06101 0.00001 0.00000 -0.00001 -0.00001 2.06100 R10 2.74072 -0.00019 0.00000 -0.00482 -0.00483 2.73589 R11 2.05552 0.00000 0.00000 -0.00017 -0.00017 2.05534 R12 2.05992 0.00000 0.00000 0.00022 0.00022 2.06014 R13 2.73225 -0.00017 0.00000 0.01709 0.01709 2.74934 R14 3.99638 0.00438 0.00000 -0.09525 -0.09521 3.90117 R15 4.16761 0.00071 0.00000 0.00085 0.00074 4.16835 R16 2.69234 0.00000 0.00000 0.00678 0.00678 2.69913 R17 2.04756 0.00005 0.00000 0.00071 0.00087 2.04843 R18 2.04731 0.00000 0.00000 0.00095 0.00095 2.04826 R19 2.04874 0.00001 0.00000 0.00194 0.00194 2.05068 R20 2.04498 -0.00001 0.00000 0.00084 0.00084 2.04582 A1 2.04927 -0.00011 0.00000 0.00179 0.00178 2.05105 A2 2.12560 0.00098 0.00000 -0.00356 -0.00358 2.12202 A3 2.10258 -0.00081 0.00000 0.00056 0.00053 2.10311 A4 2.05941 -0.00038 0.00000 0.00334 0.00333 2.06274 A5 2.11398 0.00211 0.00000 -0.00451 -0.00454 2.10943 A6 2.10311 -0.00168 0.00000 -0.00036 -0.00040 2.10270 A7 2.03979 -0.00011 0.00000 0.00251 0.00250 2.04229 A8 2.12393 0.00023 0.00000 -0.00160 -0.00160 2.12233 A9 2.11932 -0.00012 0.00000 -0.00092 -0.00092 2.11839 A10 2.12547 0.00032 0.00000 -0.00182 -0.00181 2.12367 A11 2.03950 -0.00016 0.00000 0.00282 0.00282 2.04232 A12 2.11817 -0.00016 0.00000 -0.00102 -0.00103 2.11714 A13 2.09878 -0.00001 0.00000 -0.00141 -0.00142 2.09736 A14 2.12804 0.00001 0.00000 -0.00091 -0.00091 2.12713 A15 2.05636 0.00000 0.00000 0.00233 0.00233 2.05869 A16 2.10919 -0.00004 0.00000 -0.00039 -0.00040 2.10879 A17 2.12239 0.00002 0.00000 -0.00146 -0.00146 2.12093 A18 2.05161 0.00001 0.00000 0.00185 0.00185 2.05346 A19 2.13334 0.00288 0.00000 -0.00484 -0.00513 2.12821 A20 1.89798 0.00213 0.00000 -0.02968 -0.02929 1.86869 A21 2.26810 -0.00001 0.00000 -0.02449 -0.02449 2.24361 A22 1.66948 0.00468 0.00000 0.00353 0.00346 1.67294 A23 2.16772 -0.00020 0.00000 -0.00306 -0.00328 2.16444 A24 2.13470 -0.00050 0.00000 -0.00422 -0.00436 2.13034 A25 1.74134 -0.00300 0.00000 -0.01614 -0.01615 1.72519 A26 1.97464 0.00065 0.00000 0.00373 0.00355 1.97818 A27 2.15396 0.00000 0.00000 -0.00758 -0.00821 2.14575 A28 2.13274 0.00001 0.00000 -0.00688 -0.00751 2.12523 A29 1.95168 -0.00001 0.00000 -0.00391 -0.00458 1.94710 D1 -0.01322 0.00045 0.00000 -0.00036 -0.00037 -0.01358 D2 -3.03133 0.00009 0.00000 0.01369 0.01368 -3.01765 D3 3.01397 0.00097 0.00000 -0.01230 -0.01230 3.00167 D4 -0.00414 0.00061 0.00000 0.00175 0.00175 -0.00239 D5 -3.13103 0.00006 0.00000 -0.00154 -0.00154 -3.13257 D6 -0.00826 -0.00012 0.00000 -0.00271 -0.00272 -0.01098 D7 0.12338 -0.00058 0.00000 0.01053 0.01054 0.13392 D8 -3.03704 -0.00075 0.00000 0.00935 0.00936 -3.02767 D9 0.43367 -0.00029 0.00000 0.07468 0.07457 0.50824 D10 -3.05118 -0.00029 0.00000 0.00564 0.00574 -3.04544 D11 -2.82577 0.00030 0.00000 0.06245 0.06236 -2.76341 D12 -0.02743 0.00029 0.00000 -0.00659 -0.00648 -0.03391 D13 0.02612 -0.00050 0.00000 0.00371 0.00373 0.02985 D14 -3.12512 -0.00033 0.00000 0.00190 0.00192 -3.12320 D15 3.04504 0.00014 0.00000 -0.01055 -0.01057 3.03446 D16 -0.10620 0.00031 0.00000 -0.01236 -0.01238 -0.11858 D17 1.08571 0.00204 0.00000 -0.00735 -0.00729 1.07842 D18 -0.34443 0.00085 0.00000 -0.06219 -0.06221 -0.40664 D19 2.92409 0.00145 0.00000 -0.02572 -0.02570 2.89839 D20 -1.92933 0.00157 0.00000 0.00680 0.00683 -1.92250 D21 2.92371 0.00038 0.00000 -0.04804 -0.04809 2.87562 D22 -0.09095 0.00098 0.00000 -0.01157 -0.01158 -0.10254 D23 0.01817 -0.00019 0.00000 0.00253 0.00253 0.02070 D24 -3.12356 0.00004 0.00000 0.00171 0.00171 -3.12184 D25 3.14008 -0.00037 0.00000 0.00134 0.00134 3.14142 D26 -0.00164 -0.00014 0.00000 0.00052 0.00052 -0.00112 D27 -0.01713 0.00020 0.00000 -0.00399 -0.00400 -0.02113 D28 3.12557 0.00016 0.00000 -0.00291 -0.00292 3.12266 D29 3.13454 0.00002 0.00000 -0.00213 -0.00213 3.13241 D30 -0.00594 -0.00002 0.00000 -0.00105 -0.00105 -0.00699 D31 -0.00547 0.00015 0.00000 0.00089 0.00089 -0.00458 D32 3.13625 -0.00006 0.00000 0.00167 0.00168 3.13793 D33 3.13506 0.00019 0.00000 -0.00015 -0.00015 3.13491 D34 -0.00641 -0.00003 0.00000 0.00064 0.00064 -0.00577 D35 -1.85907 0.00006 0.00000 0.05381 0.05420 -1.80488 D36 -1.36077 -0.00005 0.00000 0.04069 0.04031 -1.32046 D37 -0.95246 -0.00043 0.00000 -0.05366 -0.05374 -1.00620 D38 -3.12013 -0.00049 0.00000 -0.04641 -0.04637 3.11668 Item Value Threshold Converged? Maximum Force 0.004678 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.163099 0.001800 NO RMS Displacement 0.032104 0.001200 NO Predicted change in Energy= 2.924288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589118 -0.602983 0.651788 2 6 0 -0.891570 0.816437 0.506198 3 1 0 -1.334298 -2.615577 0.251443 4 6 0 -1.564280 -1.557778 0.130651 5 6 0 -2.132564 1.191337 -0.161858 6 6 0 -3.008445 0.260513 -0.609743 7 6 0 -2.714722 -1.148734 -0.455491 8 1 0 -2.331170 2.257638 -0.276048 9 1 0 -3.942950 0.536645 -1.092873 10 1 0 -3.449915 -1.862531 -0.827615 11 8 0 1.447161 1.183930 -0.549641 12 16 0 1.989049 -0.166083 -0.572419 13 8 0 3.261948 -0.622174 -0.112207 14 6 0 0.035591 1.770827 0.837737 15 1 0 0.852189 1.607694 1.531695 16 1 0 -0.072476 2.806715 0.537597 17 6 0 0.626662 -1.034495 1.119946 18 1 0 1.232698 -0.455782 1.809450 19 1 0 0.886780 -2.085037 1.146921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458570 0.000000 3 H 2.183141 3.469817 0.000000 4 C 1.460877 2.496092 1.089229 0.000000 5 C 2.502765 1.458395 3.911603 2.822436 0.000000 6 C 2.861858 2.456733 3.437484 2.437207 1.354328 7 C 2.458069 2.847916 2.134702 1.354398 2.429210 8 H 3.475454 2.182067 5.002022 3.912918 1.090633 9 H 3.948517 3.456332 4.306826 3.397306 2.138436 10 H 3.458216 3.937138 2.491441 2.136999 3.391867 11 O 2.963599 2.592202 4.776453 4.128988 3.600675 12 S 2.887301 3.229044 4.209917 3.880370 4.358766 13 O 3.926164 4.438889 5.023084 4.922074 5.691401 14 C 2.461669 1.371279 4.632589 3.760210 2.456806 15 H 2.781851 2.172194 4.925017 4.221666 3.456910 16 H 3.450506 2.152465 5.574525 4.630322 2.709731 17 C 1.372405 2.471370 2.664486 2.460236 3.769706 18 H 2.163530 2.798128 3.698861 3.443233 4.233680 19 H 2.149399 3.462890 2.452864 2.705273 4.643702 6 7 8 9 10 6 C 0.000000 7 C 1.447772 0.000000 8 H 2.135080 3.432592 0.000000 9 H 1.087641 2.180666 2.495367 0.000000 10 H 2.179376 1.090180 4.304836 2.463635 0.000000 11 O 4.550685 4.771945 3.937446 5.455949 5.774041 12 S 5.015807 4.806738 4.962514 5.996108 5.703103 13 O 6.351733 6.009633 6.293102 7.363092 6.862900 14 C 3.693563 4.214321 2.660650 4.591214 5.303154 15 H 4.615750 4.926424 3.718082 5.570355 6.009734 16 H 4.052092 4.859348 2.462762 4.774119 5.922225 17 C 4.228815 3.695930 4.640659 5.314735 4.593160 18 H 4.934863 4.603506 4.940962 6.016288 5.555171 19 H 4.874448 4.051567 5.589174 5.934323 4.770243 11 12 13 14 15 11 O 0.000000 12 S 1.454887 0.000000 13 O 2.597463 1.428316 0.000000 14 C 2.064411 3.091304 4.127739 0.000000 15 H 2.205793 2.977588 3.671738 1.083984 0.000000 16 H 2.474836 3.784118 4.826791 1.083894 1.811322 17 C 2.895194 2.339730 2.938186 2.880771 2.683573 18 H 2.880965 2.515809 2.799698 2.708335 2.116569 19 H 3.725385 2.802411 3.060522 3.960783 3.712884 16 17 18 19 16 H 0.000000 17 C 3.947508 0.000000 18 H 3.736974 1.085175 0.000000 19 H 5.022020 1.082601 1.792506 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584423 -0.610050 0.642115 2 6 0 -0.881861 0.812287 0.515968 3 1 0 -1.342639 -2.614547 0.225934 4 6 0 -1.569006 -1.554411 0.119678 5 6 0 -2.127682 1.200401 -0.135347 6 6 0 -3.012157 0.278720 -0.585249 7 6 0 -2.723316 -1.133507 -0.450236 8 1 0 -2.322570 2.268823 -0.235214 9 1 0 -3.950129 0.564572 -1.055846 10 1 0 -3.465378 -1.839679 -0.823273 11 8 0 1.447966 1.181680 -0.558726 12 16 0 1.983476 -0.170359 -0.602503 13 8 0 3.258780 -0.637385 -0.160264 14 6 0 0.052848 1.758656 0.849301 15 1 0 0.875515 1.583868 1.533180 16 1 0 -0.053482 2.798427 0.562254 17 6 0 0.633955 -1.052339 1.093151 18 1 0 1.249391 -0.484356 1.783251 19 1 0 0.889561 -2.104262 1.105384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0218753 0.6912396 0.5922007 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 337.4762257356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\exo_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004055 -0.002120 0.000869 Ang= -0.53 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) = -0.374282198879E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063932 0.000537372 -0.000524445 2 6 -0.000795399 -0.000988563 -0.000311843 3 1 0.000004464 -0.000000802 -0.000009197 4 6 0.000298655 0.000097821 0.000264756 5 6 0.000300242 0.000067810 0.000244189 6 6 -0.000088950 -0.000369374 -0.000035904 7 6 -0.000238199 0.000276721 -0.000113904 8 1 0.000000760 -0.000001897 -0.000003296 9 1 0.000002011 -0.000000306 -0.000006758 10 1 0.000005840 0.000002758 -0.000008079 11 8 -0.000750853 0.001126402 0.000633270 12 16 -0.000170168 -0.000989093 0.000042552 13 8 0.000082643 -0.000065008 0.000118902 14 6 0.001317462 0.000352366 -0.000543228 15 1 -0.000073371 -0.000012548 0.000145967 16 1 -0.000054157 0.000068834 0.000032420 17 6 0.001326819 -0.000011018 -0.000206352 18 1 -0.000080723 -0.000015127 0.000208397 19 1 -0.000023143 -0.000076347 0.000072551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326819 RMS 0.000446069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299964 RMS 0.000351109 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.03638 0.00521 0.00665 0.00841 0.01061 Eigenvalues --- 0.01420 0.01760 0.01890 0.02219 0.02269 Eigenvalues --- 0.02344 0.02649 0.02812 0.03046 0.03166 Eigenvalues --- 0.03390 0.05918 0.07334 0.08021 0.08726 Eigenvalues --- 0.09338 0.10349 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13294 0.14755 0.14905 0.16331 Eigenvalues --- 0.17994 0.21303 0.25423 0.26231 0.26411 Eigenvalues --- 0.26589 0.27263 0.27446 0.27675 0.28033 Eigenvalues --- 0.31959 0.39875 0.40527 0.43793 0.44715 Eigenvalues --- 0.49340 0.61186 0.64566 0.68594 0.71109 Eigenvalues --- 0.85107 Eigenvectors required to have negative eigenvalues: R14 D9 D18 D11 D21 1 0.69359 -0.32691 0.29752 -0.26442 0.24610 R15 A21 R13 D37 R3 1 0.15624 0.14201 -0.13780 0.12094 -0.10445 RFO step: Lambda0=6.998455487D-05 Lambda=-3.42941879D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00929448 RMS(Int)= 0.00007267 Iteration 2 RMS(Cart)= 0.00010881 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75630 -0.00059 0.00000 0.00191 0.00191 2.75821 R2 2.76066 -0.00025 0.00000 0.00061 0.00061 2.76126 R3 2.59347 0.00114 0.00000 -0.00147 -0.00147 2.59200 R4 2.75597 -0.00027 0.00000 0.00073 0.00073 2.75670 R5 2.59134 0.00068 0.00000 -0.00175 -0.00175 2.58960 R6 2.05834 0.00000 0.00000 0.00006 0.00006 2.05840 R7 2.55944 0.00025 0.00000 -0.00037 -0.00037 2.55907 R8 2.55931 0.00022 0.00000 -0.00038 -0.00038 2.55893 R9 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R10 2.73589 -0.00019 0.00000 0.00056 0.00056 2.73646 R11 2.05534 0.00000 0.00000 0.00006 0.00006 2.05540 R12 2.06014 0.00000 0.00000 -0.00004 -0.00004 2.06010 R13 2.74934 0.00094 0.00000 -0.00228 -0.00228 2.74705 R14 3.90117 -0.00107 0.00000 0.02917 0.02917 3.93034 R15 4.16835 -0.00001 0.00000 0.00354 0.00352 4.17187 R16 2.69913 0.00013 0.00000 -0.00104 -0.00104 2.69809 R17 2.04843 -0.00005 0.00000 -0.00019 -0.00017 2.04826 R18 2.04826 0.00006 0.00000 -0.00024 -0.00024 2.04802 R19 2.05068 0.00008 0.00000 -0.00027 -0.00027 2.05041 R20 2.04582 0.00007 0.00000 -0.00005 -0.00005 2.04577 A1 2.05105 0.00006 0.00000 -0.00014 -0.00014 2.05091 A2 2.12202 -0.00035 0.00000 0.00066 0.00066 2.12268 A3 2.10311 0.00028 0.00000 -0.00012 -0.00013 2.10298 A4 2.06274 0.00023 0.00000 -0.00058 -0.00058 2.06216 A5 2.10943 -0.00091 0.00000 0.00080 0.00080 2.11023 A6 2.10270 0.00067 0.00000 0.00036 0.00035 2.10306 A7 2.04229 0.00004 0.00000 -0.00029 -0.00029 2.04200 A8 2.12233 -0.00007 0.00000 0.00021 0.00021 2.12254 A9 2.11839 0.00004 0.00000 0.00008 0.00008 2.11848 A10 2.12367 -0.00013 0.00000 0.00026 0.00026 2.12392 A11 2.04232 0.00007 0.00000 -0.00038 -0.00038 2.04194 A12 2.11714 0.00006 0.00000 0.00012 0.00012 2.11726 A13 2.09736 -0.00005 0.00000 0.00027 0.00027 2.09763 A14 2.12713 0.00003 0.00000 0.00005 0.00005 2.12719 A15 2.05869 0.00002 0.00000 -0.00033 -0.00033 2.05837 A16 2.10879 -0.00003 0.00000 0.00000 0.00000 2.10879 A17 2.12093 0.00002 0.00000 0.00020 0.00020 2.12113 A18 2.05346 0.00002 0.00000 -0.00020 -0.00020 2.05326 A19 2.12821 -0.00086 0.00000 0.00005 0.00003 2.12824 A20 1.86869 -0.00056 0.00000 0.00919 0.00923 1.87792 A21 2.24361 0.00002 0.00000 0.00392 0.00392 2.24753 A22 1.67294 -0.00130 0.00000 0.00051 0.00050 1.67344 A23 2.16444 -0.00011 0.00000 -0.00012 -0.00013 2.16432 A24 2.13034 0.00031 0.00000 0.00109 0.00108 2.13142 A25 1.72519 0.00080 0.00000 0.00427 0.00427 1.72946 A26 1.97818 -0.00018 0.00000 0.00000 0.00000 1.97818 A27 2.14575 -0.00008 0.00000 0.00110 0.00108 2.14684 A28 2.12523 -0.00001 0.00000 0.00143 0.00142 2.12664 A29 1.94710 0.00001 0.00000 0.00108 0.00106 1.94816 D1 -0.01358 -0.00010 0.00000 -0.00049 -0.00049 -0.01408 D2 -3.01765 -0.00004 0.00000 -0.00531 -0.00531 -3.02296 D3 3.00167 -0.00015 0.00000 0.00305 0.00305 3.00472 D4 -0.00239 -0.00010 0.00000 -0.00177 -0.00177 -0.00416 D5 -3.13257 -0.00001 0.00000 0.00057 0.00057 -3.13200 D6 -0.01098 0.00003 0.00000 0.00104 0.00104 -0.00994 D7 0.13392 0.00009 0.00000 -0.00299 -0.00299 0.13093 D8 -3.02767 0.00013 0.00000 -0.00252 -0.00252 -3.03019 D9 0.50824 0.00022 0.00000 -0.01405 -0.01406 0.49418 D10 -3.04544 -0.00003 0.00000 -0.00286 -0.00286 -3.04830 D11 -2.76341 0.00014 0.00000 -0.01041 -0.01041 -2.77382 D12 -0.03391 -0.00011 0.00000 0.00079 0.00079 -0.03312 D13 0.02985 0.00011 0.00000 -0.00041 -0.00041 0.02943 D14 -3.12320 0.00008 0.00000 -0.00013 -0.00013 -3.12333 D15 3.03446 -0.00007 0.00000 0.00442 0.00442 3.03888 D16 -0.11858 -0.00010 0.00000 0.00471 0.00471 -0.11388 D17 1.07842 -0.00047 0.00000 0.00030 0.00031 1.07873 D18 -0.40664 -0.00020 0.00000 0.01384 0.01384 -0.39280 D19 2.89839 -0.00030 0.00000 0.00610 0.00610 2.90449 D20 -1.92250 -0.00038 0.00000 -0.00456 -0.00455 -1.92705 D21 2.87562 -0.00011 0.00000 0.00899 0.00898 2.88460 D22 -0.10254 -0.00020 0.00000 0.00125 0.00125 -0.10129 D23 0.02070 0.00003 0.00000 -0.00067 -0.00067 0.02003 D24 -3.12184 -0.00002 0.00000 -0.00055 -0.00055 -3.12239 D25 3.14142 0.00007 0.00000 -0.00019 -0.00019 3.14124 D26 -0.00112 0.00002 0.00000 -0.00006 -0.00006 -0.00118 D27 -0.02113 -0.00004 0.00000 0.00081 0.00081 -0.02032 D28 3.12266 -0.00002 0.00000 0.00056 0.00056 3.12322 D29 3.13241 -0.00002 0.00000 0.00051 0.00051 3.13292 D30 -0.00699 0.00000 0.00000 0.00027 0.00027 -0.00673 D31 -0.00458 -0.00003 0.00000 -0.00027 -0.00027 -0.00485 D32 3.13793 0.00002 0.00000 -0.00040 -0.00040 3.13753 D33 3.13491 -0.00004 0.00000 -0.00004 -0.00004 3.13487 D34 -0.00577 0.00000 0.00000 -0.00016 -0.00016 -0.00593 D35 -1.80488 0.00006 0.00000 -0.01719 -0.01714 -1.82202 D36 -1.32046 0.00012 0.00000 -0.01202 -0.01207 -1.33253 D37 -1.00620 0.00053 0.00000 0.02173 0.02173 -0.98447 D38 3.11668 0.00035 0.00000 0.01950 0.01950 3.13618 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.045583 0.001800 NO RMS Displacement 0.009286 0.001200 NO Predicted change in Energy= 1.789341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588509 -0.601376 0.653319 2 6 0 -0.892545 0.818668 0.506985 3 1 0 -1.331605 -2.614907 0.253134 4 6 0 -1.562480 -1.557392 0.131292 5 6 0 -2.133501 1.191369 -0.163217 6 6 0 -3.007068 0.259318 -0.612459 7 6 0 -2.712093 -1.149849 -0.457066 8 1 0 -2.333377 2.257391 -0.277847 9 1 0 -3.941052 0.533943 -1.097523 10 1 0 -3.446008 -1.864387 -0.830223 11 8 0 1.462127 1.188405 -0.544935 12 16 0 1.988004 -0.166296 -0.582609 13 8 0 3.255340 -0.646296 -0.133186 14 6 0 0.029705 1.774392 0.844509 15 1 0 0.849567 1.608973 1.533922 16 1 0 -0.080761 2.811393 0.549598 17 6 0 0.624846 -1.032008 1.126281 18 1 0 1.233940 -0.448619 1.808891 19 1 0 0.886040 -2.082160 1.156663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459581 0.000000 3 H 2.183265 3.470829 0.000000 4 C 1.461198 2.497123 1.089259 0.000000 5 C 2.503530 1.458783 3.912048 2.822851 0.000000 6 C 2.862240 2.457079 3.437673 2.437301 1.354126 7 C 2.458330 2.848721 2.134602 1.354204 2.429489 8 H 3.476231 2.182174 5.002477 3.913343 1.090639 9 H 3.948916 3.456720 4.306825 3.397245 2.138312 10 H 3.458525 3.937903 2.491514 2.136922 3.391934 11 O 2.973926 2.605326 4.786130 4.140644 3.615834 12 S 2.890542 3.233409 4.208797 3.879528 4.359581 13 O 3.923746 4.445322 5.006470 4.910340 5.693639 14 C 2.462319 1.370355 4.633447 3.760919 2.456600 15 H 2.780138 2.171206 4.923321 4.220333 3.457364 16 H 3.451892 2.152153 5.576489 4.632144 2.710410 17 C 1.371629 2.472045 2.663768 2.459761 3.770237 18 H 2.163331 2.796947 3.700704 3.444370 4.233017 19 H 2.149505 3.464138 2.453189 2.705922 4.644965 6 7 8 9 10 6 C 0.000000 7 C 1.448070 0.000000 8 H 2.134976 3.432904 0.000000 9 H 1.087673 2.180752 2.495348 0.000000 10 H 2.179497 1.090157 4.304895 2.463433 0.000000 11 O 4.565246 4.785318 3.952204 5.470650 5.787116 12 S 5.013261 4.803546 4.964018 5.992427 5.698536 13 O 6.345676 5.997393 6.299689 7.356016 6.846728 14 C 3.693263 4.214586 2.660287 4.590981 5.303396 15 H 4.615426 4.925500 3.719420 5.570478 6.008775 16 H 4.052991 4.860938 2.462897 4.775106 5.923825 17 C 4.228657 3.695408 4.641423 5.314596 4.592670 18 H 4.934599 4.604070 4.939911 6.016080 5.556189 19 H 4.875305 4.052146 5.590543 5.935163 4.770931 11 12 13 14 15 11 O 0.000000 12 S 1.453679 0.000000 13 O 2.598323 1.427768 0.000000 14 C 2.079848 3.104492 4.149740 0.000000 15 H 2.207659 2.987863 3.695028 1.083895 0.000000 16 H 2.492508 3.798462 4.852976 1.083765 1.811137 17 C 2.902453 2.351161 2.941858 2.882614 2.681688 18 H 2.876181 2.523409 2.810125 2.705918 2.111169 19 H 3.731476 2.812460 3.055979 3.962795 3.710542 16 17 18 19 16 H 0.000000 17 C 3.949958 0.000000 18 H 3.733890 1.085032 0.000000 19 H 5.024947 1.082574 1.793013 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584490 -0.605735 0.647244 2 6 0 -0.885981 0.816098 0.513562 3 1 0 -1.335660 -2.614417 0.237870 4 6 0 -1.564734 -1.555465 0.125484 5 6 0 -2.130913 1.196797 -0.144665 6 6 0 -3.010156 0.270248 -0.594213 7 6 0 -2.717631 -1.140752 -0.451326 8 1 0 -2.328914 2.264127 -0.250008 9 1 0 -3.947003 0.550751 -1.070308 10 1 0 -3.456108 -1.850701 -0.824240 11 8 0 1.461770 1.187664 -0.553080 12 16 0 1.983900 -0.168032 -0.604564 13 8 0 3.253302 -0.654474 -0.168086 14 6 0 0.041176 1.767017 0.851210 15 1 0 0.865697 1.594503 1.533289 16 1 0 -0.068827 2.806425 0.564720 17 6 0 0.631233 -1.042849 1.108021 18 1 0 1.246851 -0.466002 1.790340 19 1 0 0.889967 -2.093844 1.128782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090845 0.6908971 0.5919719 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 337.2914201525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\exo_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001716 0.000516 -0.000375 Ang= 0.21 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) = -0.372813161880E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088044 -0.000067094 0.000052911 2 6 0.000129910 0.000134841 0.000020174 3 1 0.000000659 -0.000000385 0.000000211 4 6 -0.000034113 -0.000011615 -0.000032553 5 6 -0.000042505 -0.000006141 -0.000034580 6 6 0.000010191 0.000047018 0.000004825 7 6 0.000026860 -0.000033142 0.000013488 8 1 0.000000820 0.000001360 -0.000000441 9 1 -0.000000477 -0.000000335 -0.000000143 10 1 -0.000001783 -0.000000660 0.000000245 11 8 0.000104696 -0.000146251 -0.000131479 12 16 0.000033782 0.000123890 0.000048833 13 8 0.000032293 0.000007845 -0.000045877 14 6 -0.000235469 -0.000022148 0.000140196 15 1 0.000032908 -0.000003923 -0.000035494 16 1 0.000006902 -0.000012458 -0.000006993 17 6 -0.000188637 -0.000020178 0.000048232 18 1 0.000030971 0.000009459 -0.000044011 19 1 0.000004947 -0.000000082 0.000002454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235469 RMS 0.000066428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000267911 RMS 0.000068350 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.04301 0.00548 0.00754 0.00844 0.01061 Eigenvalues --- 0.01420 0.01758 0.01888 0.02221 0.02269 Eigenvalues --- 0.02347 0.02647 0.02812 0.03050 0.03216 Eigenvalues --- 0.03387 0.05958 0.07336 0.08035 0.08728 Eigenvalues --- 0.09339 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13320 0.14755 0.14906 0.16334 Eigenvalues --- 0.18014 0.21304 0.25427 0.26231 0.26412 Eigenvalues --- 0.26590 0.27265 0.27447 0.27681 0.28033 Eigenvalues --- 0.32095 0.39876 0.40529 0.43819 0.44715 Eigenvalues --- 0.49341 0.61198 0.64566 0.68596 0.71111 Eigenvalues --- 0.85096 Eigenvectors required to have negative eigenvalues: R14 D9 D18 D11 D21 1 -0.69322 0.32269 -0.29545 0.26094 -0.24150 R15 A21 R13 D37 R3 1 -0.14738 -0.14273 0.14194 -0.12451 0.10790 RFO step: Lambda0=1.867893044D-06 Lambda=-1.20414432D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149693 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75821 0.00009 0.00000 -0.00037 -0.00037 2.75784 R2 2.76126 0.00003 0.00000 -0.00017 -0.00017 2.76110 R3 2.59200 -0.00013 0.00000 0.00040 0.00040 2.59240 R4 2.75670 0.00005 0.00000 -0.00013 -0.00013 2.75657 R5 2.58960 -0.00006 0.00000 0.00034 0.00034 2.58993 R6 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R7 2.55907 -0.00003 0.00000 0.00010 0.00010 2.55917 R8 2.55893 -0.00003 0.00000 0.00009 0.00009 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73646 0.00001 0.00000 -0.00013 -0.00013 2.73633 R11 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.74705 -0.00010 0.00000 0.00047 0.00047 2.74753 R14 3.93034 0.00021 0.00000 -0.00437 -0.00437 3.92597 R15 4.17187 -0.00002 0.00000 -0.00077 -0.00077 4.17110 R16 2.69809 0.00001 0.00000 0.00018 0.00018 2.69827 R17 2.04826 0.00004 0.00000 0.00004 0.00004 2.04831 R18 2.04802 -0.00001 0.00000 0.00003 0.00003 2.04805 R19 2.05041 -0.00001 0.00000 0.00007 0.00007 2.05048 R20 2.04577 0.00000 0.00000 0.00003 0.00003 2.04580 A1 2.05091 0.00000 0.00000 0.00006 0.00006 2.05097 A2 2.12268 0.00007 0.00000 -0.00015 -0.00015 2.12253 A3 2.10298 -0.00006 0.00000 0.00004 0.00004 2.10302 A4 2.06216 -0.00005 0.00000 0.00009 0.00009 2.06225 A5 2.11023 0.00022 0.00000 -0.00007 -0.00007 2.11016 A6 2.10306 -0.00016 0.00000 -0.00007 -0.00007 2.10299 A7 2.04200 -0.00001 0.00000 0.00007 0.00007 2.04207 A8 2.12254 0.00002 0.00000 -0.00005 -0.00005 2.12249 A9 2.11848 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A10 2.12392 0.00003 0.00000 -0.00006 -0.00006 2.12387 A11 2.04194 -0.00002 0.00000 0.00008 0.00008 2.04202 A12 2.11726 -0.00002 0.00000 -0.00002 -0.00002 2.11724 A13 2.09763 0.00001 0.00000 -0.00004 -0.00004 2.09759 A14 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12717 A15 2.05837 0.00000 0.00000 0.00006 0.00006 2.05843 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 A18 2.05326 0.00000 0.00000 0.00004 0.00004 2.05331 A19 2.12824 0.00020 0.00000 -0.00001 -0.00001 2.12823 A20 1.87792 0.00011 0.00000 -0.00170 -0.00170 1.87622 A21 2.24753 -0.00001 0.00000 -0.00055 -0.00055 2.24698 A22 1.67344 0.00027 0.00000 -0.00039 -0.00039 1.67306 A23 2.16432 0.00004 0.00000 0.00005 0.00005 2.16437 A24 2.13142 -0.00009 0.00000 -0.00021 -0.00021 2.13121 A25 1.72946 -0.00015 0.00000 -0.00042 -0.00042 1.72904 A26 1.97818 0.00005 0.00000 0.00005 0.00005 1.97823 A27 2.14684 0.00002 0.00000 -0.00019 -0.00019 2.14665 A28 2.12664 0.00000 0.00000 -0.00027 -0.00027 2.12637 A29 1.94816 -0.00001 0.00000 -0.00018 -0.00018 1.94798 D1 -0.01408 0.00001 0.00000 -0.00002 -0.00002 -0.01410 D2 -3.02296 0.00000 0.00000 0.00043 0.00043 -3.02253 D3 3.00472 0.00002 0.00000 -0.00047 -0.00047 3.00425 D4 -0.00416 0.00001 0.00000 -0.00002 -0.00002 -0.00419 D5 -3.13200 0.00000 0.00000 -0.00009 -0.00009 -3.13210 D6 -0.00994 0.00000 0.00000 -0.00009 -0.00009 -0.01003 D7 0.13093 -0.00002 0.00000 0.00037 0.00037 0.13130 D8 -3.03019 -0.00002 0.00000 0.00037 0.00037 -3.02983 D9 0.49418 -0.00005 0.00000 0.00207 0.00207 0.49625 D10 -3.04830 -0.00001 0.00000 0.00001 0.00001 -3.04829 D11 -2.77382 -0.00004 0.00000 0.00160 0.00160 -2.77222 D12 -0.03312 0.00001 0.00000 -0.00046 -0.00046 -0.03357 D13 0.02943 -0.00002 0.00000 0.00013 0.00013 0.02956 D14 -3.12333 -0.00002 0.00000 0.00013 0.00013 -3.12319 D15 3.03888 0.00003 0.00000 -0.00032 -0.00032 3.03856 D16 -0.11388 0.00003 0.00000 -0.00031 -0.00031 -0.11419 D17 1.07873 0.00009 0.00000 0.00016 0.00016 1.07889 D18 -0.39280 0.00004 0.00000 -0.00150 -0.00150 -0.39430 D19 2.90449 0.00006 0.00000 -0.00066 -0.00066 2.90383 D20 -1.92705 0.00006 0.00000 0.00061 0.00061 -1.92644 D21 2.88460 0.00002 0.00000 -0.00105 -0.00105 2.88355 D22 -0.10129 0.00003 0.00000 -0.00021 -0.00021 -0.10150 D23 0.02003 -0.00001 0.00000 0.00011 0.00011 0.02013 D24 -3.12239 0.00000 0.00000 0.00005 0.00005 -3.12234 D25 3.14124 -0.00001 0.00000 0.00011 0.00011 3.14134 D26 -0.00118 0.00000 0.00000 0.00005 0.00005 -0.00113 D27 -0.02032 0.00001 0.00000 -0.00012 -0.00012 -0.02044 D28 3.12322 0.00000 0.00000 -0.00004 -0.00004 3.12318 D29 3.13292 0.00001 0.00000 -0.00013 -0.00013 3.13279 D30 -0.00673 0.00000 0.00000 -0.00005 -0.00005 -0.00677 D31 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D32 3.13753 0.00000 0.00000 0.00005 0.00005 3.13759 D33 3.13487 0.00001 0.00000 -0.00007 -0.00007 3.13480 D34 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D35 -1.82202 -0.00005 0.00000 0.00127 0.00127 -1.82075 D36 -1.33253 -0.00006 0.00000 0.00033 0.00033 -1.33220 D37 -0.98447 -0.00016 0.00000 -0.00404 -0.00404 -0.98850 D38 3.13618 -0.00010 0.00000 -0.00362 -0.00362 3.13255 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008187 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy= 3.319152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588700 -0.601656 0.652998 2 6 0 -0.892395 0.818270 0.506739 3 1 0 -1.332220 -2.615025 0.252973 4 6 0 -1.562904 -1.557458 0.131260 5 6 0 -2.133314 1.191365 -0.163157 6 6 0 -3.007319 0.259519 -0.612113 7 6 0 -2.712652 -1.149648 -0.456767 8 1 0 -2.332891 2.257436 -0.277858 9 1 0 -3.941343 0.534416 -1.096940 10 1 0 -3.446814 -1.864060 -0.829692 11 8 0 1.459636 1.187516 -0.545612 12 16 0 1.988402 -0.166405 -0.580487 13 8 0 3.257445 -0.641963 -0.130851 14 6 0 0.030525 1.773821 0.843645 15 1 0 0.850024 1.608612 1.533575 16 1 0 -0.079659 2.810691 0.548111 17 6 0 0.625096 -1.032454 1.125285 18 1 0 1.233748 -0.449690 1.808882 19 1 0 0.885905 -2.082725 1.155537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459387 0.000000 3 H 2.183231 3.470642 0.000000 4 C 1.461110 2.496928 1.089255 0.000000 5 C 2.503371 1.458712 3.911971 2.822779 0.000000 6 C 2.862141 2.457018 3.437635 2.437283 1.354172 7 C 2.458261 2.848575 2.134632 1.354255 2.429440 8 H 3.476075 2.182159 5.002399 3.913269 1.090639 9 H 3.948817 3.456652 4.306828 3.397261 2.138340 10 H 3.458447 3.937766 2.491510 2.136949 3.391928 11 O 2.972117 2.603043 4.784507 4.138694 3.613250 12 S 2.890049 3.232744 4.209148 3.879870 4.359616 13 O 3.925414 4.445219 5.010521 4.913512 5.694069 14 C 2.462250 1.370534 4.633350 3.760842 2.456645 15 H 2.780400 2.171417 4.923539 4.220510 3.457354 16 H 3.451701 2.152207 5.576236 4.631901 2.710280 17 C 1.371839 2.471953 2.663934 2.459890 3.770183 18 H 2.163441 2.797102 3.700503 3.444246 4.233097 19 H 2.149550 3.463965 2.453170 2.705866 4.644814 6 7 8 9 10 6 C 0.000000 7 C 1.448003 0.000000 8 H 2.135005 3.432848 0.000000 9 H 1.087670 2.180728 2.495357 0.000000 10 H 2.179469 1.090162 4.304889 2.463467 0.000000 11 O 4.562815 4.783117 3.949643 5.468187 5.784986 12 S 5.013945 4.804371 4.963886 5.993309 5.699624 13 O 6.347563 6.000502 6.299205 7.357971 6.850474 14 C 3.693350 4.214589 2.660335 4.591048 5.303407 15 H 4.615530 4.925659 3.719302 5.570520 6.008935 16 H 4.052874 4.860732 2.462797 4.774957 5.923628 17 C 4.228733 3.695563 4.641322 5.314671 4.592816 18 H 4.934658 4.604039 4.940033 6.016131 5.556094 19 H 4.875232 4.052131 5.590372 5.935099 4.770891 11 12 13 14 15 11 O 0.000000 12 S 1.453929 0.000000 13 O 2.598296 1.427865 0.000000 14 C 2.077534 3.102566 4.147128 0.000000 15 H 2.207253 2.985941 3.692029 1.083917 0.000000 16 H 2.490052 3.796539 4.849544 1.083781 1.811200 17 C 2.901141 2.349107 2.942724 2.882363 2.681887 18 H 2.876649 2.521674 2.809783 2.706184 2.111787 19 H 3.730623 2.810972 3.058560 3.962562 3.710817 16 17 18 19 16 H 0.000000 17 C 3.949629 0.000000 18 H 3.734256 1.085070 0.000000 19 H 5.024619 1.082592 1.792946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584680 -0.606410 0.646358 2 6 0 -0.885427 0.815483 0.513755 3 1 0 -1.337059 -2.614433 0.236157 4 6 0 -1.565646 -1.555287 0.124650 5 6 0 -2.130437 1.197385 -0.143467 6 6 0 -3.010574 0.271603 -0.592988 7 6 0 -2.718753 -1.139578 -0.451143 8 1 0 -2.327840 2.264892 -0.248136 9 1 0 -3.947543 0.552975 -1.068324 10 1 0 -3.457837 -1.848933 -0.824000 11 8 0 1.459407 1.186497 -0.553924 12 16 0 1.984000 -0.168582 -0.603672 13 8 0 3.255128 -0.651268 -0.167730 14 6 0 0.042820 1.765726 0.851040 15 1 0 0.867177 1.592726 1.533230 16 1 0 -0.066681 2.805223 0.564620 17 6 0 0.631507 -1.044361 1.105736 18 1 0 1.247122 -0.468773 1.789178 19 1 0 0.889529 -2.095568 1.125611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113331 0.6908228 0.5919173 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 337.3132820555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\exo_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 -0.000068 0.000052 Ang= -0.03 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) = -0.372777745378E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005155 0.000000953 -0.000002581 2 6 0.000000208 -0.000000584 0.000000474 3 1 -0.000000028 -0.000000027 -0.000000038 4 6 0.000000994 0.000000093 0.000000106 5 6 0.000000257 0.000000886 0.000000126 6 6 0.000000086 -0.000000587 -0.000000243 7 6 -0.000000662 0.000000374 -0.000000377 8 1 -0.000000048 -0.000000004 0.000000140 9 1 -0.000000036 -0.000000012 -0.000000028 10 1 0.000000012 0.000000043 0.000000032 11 8 -0.000002248 0.000000292 0.000004040 12 16 0.000002570 0.000000911 -0.000011913 13 8 -0.000006837 -0.000001571 0.000006324 14 6 0.000000549 -0.000000095 0.000000362 15 1 -0.000000371 0.000000623 -0.000000757 16 1 0.000000907 -0.000000699 -0.000000458 17 6 0.000010228 -0.000000682 0.000002697 18 1 -0.000000686 0.000000496 0.000002249 19 1 0.000000260 -0.000000407 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011913 RMS 0.000002712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014506 RMS 0.000003998 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.04290 0.00550 0.00749 0.00845 0.01060 Eigenvalues --- 0.01412 0.01752 0.01910 0.02241 0.02270 Eigenvalues --- 0.02353 0.02641 0.02813 0.03051 0.03244 Eigenvalues --- 0.03392 0.06004 0.07347 0.08040 0.08730 Eigenvalues --- 0.09340 0.10352 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13357 0.14755 0.14906 0.16338 Eigenvalues --- 0.18057 0.21306 0.25426 0.26231 0.26414 Eigenvalues --- 0.26591 0.27266 0.27448 0.27688 0.28033 Eigenvalues --- 0.32251 0.39876 0.40531 0.43854 0.44714 Eigenvalues --- 0.49342 0.61234 0.64567 0.68601 0.71116 Eigenvalues --- 0.85117 Eigenvectors required to have negative eigenvalues: R14 D9 D18 D11 D21 1 -0.69765 0.31670 -0.29093 0.25422 -0.23457 R15 R13 A21 D37 A20 1 -0.14943 0.14025 -0.13896 -0.13362 -0.10943 RFO step: Lambda0=3.691826324D-10 Lambda=-1.00768351D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009970 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R2 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R3 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58992 R6 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R7 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R8 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74753 0.00000 0.00000 -0.00001 -0.00001 2.74752 R14 3.92597 -0.00001 0.00000 0.00009 0.00009 3.92606 R15 4.17110 0.00000 0.00000 0.00002 0.00002 4.17113 R16 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R19 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A2 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A3 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A4 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A5 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A6 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A7 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A8 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A9 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A10 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05842 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12824 A20 1.87622 0.00000 0.00000 0.00004 0.00004 1.87625 A21 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A22 1.67306 -0.00001 0.00000 -0.00002 -0.00002 1.67304 A23 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A24 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A25 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 A27 2.14665 0.00000 0.00000 0.00000 0.00000 2.14665 A28 2.12637 0.00000 0.00000 0.00002 0.00002 2.12639 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D1 -0.01410 0.00000 0.00000 0.00004 0.00004 -0.01406 D2 -3.02253 0.00000 0.00000 0.00005 0.00005 -3.02249 D3 3.00425 0.00000 0.00000 0.00003 0.00003 3.00428 D4 -0.00419 0.00000 0.00000 0.00004 0.00004 -0.00414 D5 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D6 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01005 D7 0.13130 0.00000 0.00000 -0.00001 -0.00001 0.13129 D8 -3.02983 0.00000 0.00000 -0.00001 -0.00001 -3.02984 D9 0.49625 0.00000 0.00000 -0.00006 -0.00006 0.49619 D10 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D11 -2.77222 0.00000 0.00000 -0.00007 -0.00007 -2.77229 D12 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03358 D13 0.02956 0.00000 0.00000 -0.00004 -0.00004 0.02952 D14 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12323 D15 3.03856 0.00000 0.00000 -0.00005 -0.00005 3.03851 D16 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D17 1.07889 0.00000 0.00000 0.00001 0.00001 1.07890 D18 -0.39430 0.00000 0.00000 0.00005 0.00005 -0.39425 D19 2.90383 0.00000 0.00000 -0.00001 -0.00001 2.90382 D20 -1.92644 0.00000 0.00000 0.00002 0.00002 -1.92642 D21 2.88355 0.00000 0.00000 0.00006 0.00006 2.88361 D22 -0.10150 0.00000 0.00000 0.00000 0.00000 -0.10150 D23 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D24 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D25 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D26 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D27 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02042 D28 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D29 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D30 -0.00677 0.00000 0.00000 0.00001 0.00001 -0.00677 D31 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D32 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D33 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D34 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00594 D35 -1.82075 0.00001 0.00000 0.00042 0.00042 -1.82033 D36 -1.33220 0.00001 0.00000 0.00044 0.00044 -1.33176 D37 -0.98850 0.00001 0.00000 0.00007 0.00007 -0.98844 D38 3.13255 0.00001 0.00000 0.00006 0.00006 3.13262 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000518 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.853826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4611 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3718 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3705 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0893 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3543 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(6,7) 1.448 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0775 -DE/DX = 0.0 ! ! R15 R(11,15) 2.2073 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0839 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5121 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.612 -DE/DX = 0.0 ! ! A3 A(4,1,17) 120.4942 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1581 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.9032 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.4924 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.0022 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.6095 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.3786 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.6887 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.999 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.3092 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.183 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.8777 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.9392 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.8244 -DE/DX = 0.0 ! ! A17 A(4,7,10) 121.5297 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.6459 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9387 -DE/DX = 0.0 ! ! A20 A(12,11,15) 107.4993 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7425 -DE/DX = 0.0 ! ! A22 A(2,14,11) 95.859 -DE/DX = 0.0 ! ! A23 A(2,14,15) 124.0093 -DE/DX = 0.0 ! ! A24 A(2,14,16) 122.1094 -DE/DX = 0.0 ! ! A25 A(11,14,16) 99.0667 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3444 -DE/DX = 0.0 ! ! A27 A(1,17,18) 122.9937 -DE/DX = 0.0 ! ! A28 A(1,17,19) 121.8321 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6108 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.8078 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -173.1783 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 172.1307 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.2398 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -179.4558 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.5748 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 7.5228 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) -173.5962 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 28.433 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) -174.6543 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -158.8364 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -1.9237 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 1.6937 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -178.9458 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 174.0968 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -6.5426 -DE/DX = 0.0 ! ! D17 D(1,2,14,11) 61.8158 -DE/DX = 0.0 ! ! D18 D(1,2,14,15) -22.592 -DE/DX = 0.0 ! ! D19 D(1,2,14,16) 166.377 -DE/DX = 0.0 ! ! D20 D(5,2,14,11) -110.3769 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) 165.2153 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) -5.8157 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 1.1535 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -178.8967 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) 179.9857 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) -0.0645 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -1.171 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 178.945 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.4958 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.3882 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) -0.2779 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.7704 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.6106 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) -0.3411 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3212 -DE/DX = 0.0 ! ! D36 D(15,11,12,13) -76.3294 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -56.6372 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 179.4821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588700 -0.601656 0.652998 2 6 0 -0.892395 0.818270 0.506739 3 1 0 -1.332220 -2.615025 0.252973 4 6 0 -1.562904 -1.557458 0.131260 5 6 0 -2.133314 1.191365 -0.163157 6 6 0 -3.007319 0.259519 -0.612113 7 6 0 -2.712652 -1.149648 -0.456767 8 1 0 -2.332891 2.257436 -0.277858 9 1 0 -3.941343 0.534416 -1.096940 10 1 0 -3.446814 -1.864060 -0.829692 11 8 0 1.459636 1.187516 -0.545612 12 16 0 1.988402 -0.166405 -0.580487 13 8 0 3.257445 -0.641963 -0.130851 14 6 0 0.030525 1.773821 0.843645 15 1 0 0.850024 1.608612 1.533575 16 1 0 -0.079659 2.810691 0.548111 17 6 0 0.625096 -1.032454 1.125285 18 1 0 1.233748 -0.449690 1.808882 19 1 0 0.885905 -2.082725 1.155537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459387 0.000000 3 H 2.183231 3.470642 0.000000 4 C 1.461110 2.496928 1.089255 0.000000 5 C 2.503371 1.458712 3.911971 2.822779 0.000000 6 C 2.862141 2.457018 3.437635 2.437283 1.354172 7 C 2.458261 2.848575 2.134632 1.354255 2.429440 8 H 3.476075 2.182159 5.002399 3.913269 1.090639 9 H 3.948817 3.456652 4.306828 3.397261 2.138340 10 H 3.458447 3.937766 2.491510 2.136949 3.391928 11 O 2.972117 2.603043 4.784507 4.138694 3.613250 12 S 2.890049 3.232744 4.209148 3.879870 4.359616 13 O 3.925414 4.445219 5.010521 4.913512 5.694069 14 C 2.462250 1.370534 4.633350 3.760842 2.456645 15 H 2.780400 2.171417 4.923539 4.220510 3.457354 16 H 3.451701 2.152207 5.576236 4.631901 2.710280 17 C 1.371839 2.471953 2.663934 2.459890 3.770183 18 H 2.163441 2.797102 3.700503 3.444246 4.233097 19 H 2.149550 3.463965 2.453170 2.705866 4.644814 6 7 8 9 10 6 C 0.000000 7 C 1.448003 0.000000 8 H 2.135005 3.432848 0.000000 9 H 1.087670 2.180728 2.495357 0.000000 10 H 2.179469 1.090162 4.304889 2.463467 0.000000 11 O 4.562815 4.783117 3.949643 5.468187 5.784986 12 S 5.013945 4.804371 4.963886 5.993309 5.699624 13 O 6.347563 6.000502 6.299205 7.357971 6.850474 14 C 3.693350 4.214589 2.660335 4.591048 5.303407 15 H 4.615530 4.925659 3.719302 5.570520 6.008935 16 H 4.052874 4.860732 2.462797 4.774957 5.923628 17 C 4.228733 3.695563 4.641322 5.314671 4.592816 18 H 4.934658 4.604039 4.940033 6.016131 5.556094 19 H 4.875232 4.052131 5.590372 5.935099 4.770891 11 12 13 14 15 11 O 0.000000 12 S 1.453929 0.000000 13 O 2.598296 1.427865 0.000000 14 C 2.077534 3.102566 4.147128 0.000000 15 H 2.207253 2.985941 3.692029 1.083917 0.000000 16 H 2.490052 3.796539 4.849544 1.083781 1.811200 17 C 2.901141 2.349107 2.942724 2.882363 2.681887 18 H 2.876649 2.521674 2.809783 2.706184 2.111787 19 H 3.730623 2.810972 3.058560 3.962562 3.710817 16 17 18 19 16 H 0.000000 17 C 3.949629 0.000000 18 H 3.734256 1.085070 0.000000 19 H 5.024619 1.082592 1.792946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584680 -0.606410 0.646358 2 6 0 -0.885427 0.815483 0.513755 3 1 0 -1.337059 -2.614433 0.236157 4 6 0 -1.565646 -1.555287 0.124650 5 6 0 -2.130437 1.197385 -0.143467 6 6 0 -3.010574 0.271603 -0.592988 7 6 0 -2.718753 -1.139578 -0.451143 8 1 0 -2.327840 2.264892 -0.248136 9 1 0 -3.947543 0.552975 -1.068324 10 1 0 -3.457837 -1.848933 -0.824000 11 8 0 1.459407 1.186497 -0.553924 12 16 0 1.984000 -0.168582 -0.603672 13 8 0 3.255128 -0.651268 -0.167730 14 6 0 0.042820 1.765726 0.851040 15 1 0 0.867177 1.592726 1.533230 16 1 0 -0.066681 2.805223 0.564620 17 6 0 0.631507 -1.044361 1.105736 18 1 0 1.247122 -0.468773 1.789178 19 1 0 0.889529 -2.095568 1.125611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113331 0.6908228 0.5919173 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.795509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142518 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858726 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638792 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801861 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633156 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852406 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852235 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C 0.204491 2 C -0.142518 3 H 0.160584 4 C -0.259781 5 C -0.069793 6 C -0.221128 7 C -0.055115 8 H 0.143324 9 H 0.154485 10 H 0.141274 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C -0.089197 15 H 0.147594 16 H 0.147765 17 C -0.543435 18 H 0.178573 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204491 2 C -0.142518 4 C -0.099197 5 C 0.073530 6 C -0.066643 7 C 0.086159 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C 0.206161 17 C -0.188174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132820555D+02 E-N=-6.031433440148D+02 KE=-3.430468265296D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RPM6|ZDO|C8H8O2S1|ZL8215|29-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.5886997537,-0.6016560967,0. 6529982197|C,-0.8923946405,0.8182697594,0.5067391416|H,-1.3322199095,- 2.6150249242,0.2529731171|C,-1.5629038414,-1.557458486,0.1312599324|C, -2.1333139784,1.1913648889,-0.1631573138|C,-3.0073190957,0.2595194925, -0.6121129965|C,-2.7126519218,-1.1496477141,-0.4567670016|H,-2.3328909 792,2.257435505,-0.2778575653|H,-3.9413426229,0.5344163128,-1.09693967 33|H,-3.4468140939,-1.8640599876,-0.8296923706|O,1.4596356255,1.187515 7011,-0.5456121728|S,1.9884024195,-0.1664046402,-0.58048689|O,3.257445 2604,-0.641963396,-0.1308506794|C,0.0305246153,1.7738210999,0.84364529 37|H,0.8500236069,1.608611575,1.5335748898|H,-0.0796592244,2.810691147 8,0.5481109819|C,0.6250957295,-1.0324536645,1.1252850545|H,1.233748140 9,-0.4496899814,1.8088819953|H,0.8859046633,-2.0827245915,1.1555370375 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.626e-009|RMS F=2.712e-006|Dipole=-1.1090115,0.215225,-0.159722|PG=C01 [X(C8H8O2S1)] ||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:06:09 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\exo_TS_ts_PM6_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5886997537,-0.6016560967,0.6529982197 C,0,-0.8923946405,0.8182697594,0.5067391416 H,0,-1.3322199095,-2.6150249242,0.2529731171 C,0,-1.5629038414,-1.557458486,0.1312599324 C,0,-2.1333139784,1.1913648889,-0.1631573138 C,0,-3.0073190957,0.2595194925,-0.6121129965 C,0,-2.7126519218,-1.1496477141,-0.4567670016 H,0,-2.3328909792,2.257435505,-0.2778575653 H,0,-3.9413426229,0.5344163128,-1.0969396733 H,0,-3.4468140939,-1.8640599876,-0.8296923706 O,0,1.4596356255,1.1875157011,-0.5456121728 S,0,1.9884024195,-0.1664046402,-0.58048689 O,0,3.2574452604,-0.641963396,-0.1308506794 C,0,0.0305246153,1.7738210999,0.8436452937 H,0,0.8500236069,1.608611575,1.5335748898 H,0,-0.0796592244,2.8106911478,0.5481109819 C,0,0.6250957295,-1.0324536645,1.1252850545 H,0,1.2337481409,-0.4496899814,1.8088819953 H,0,0.8859046633,-2.0827245915,1.1555370375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4611 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3718 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3705 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3543 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.448 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0775 calculate D2E/DX2 analytically ! ! R15 R(11,15) 2.2073 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.5121 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.612 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.4942 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.1581 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.9032 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.4924 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.0022 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.6095 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.3786 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.999 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.3092 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.183 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.8777 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.9392 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5297 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.6459 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.9387 calculate D2E/DX2 analytically ! ! A20 A(12,11,15) 107.4993 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 128.7425 calculate D2E/DX2 analytically ! ! A22 A(2,14,11) 95.859 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 124.0093 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 122.1094 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 99.0667 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3444 calculate D2E/DX2 analytically ! ! A27 A(1,17,18) 122.9937 calculate D2E/DX2 analytically ! ! A28 A(1,17,19) 121.8321 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6108 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.8078 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -173.1783 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 172.1307 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.2398 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -179.4558 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.5748 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 7.5228 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) -173.5962 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 28.433 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -174.6543 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -158.8364 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -1.9237 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 1.6937 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -178.9458 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 174.0968 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -6.5426 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,11) 61.8158 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) -22.592 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) 166.377 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,11) -110.3769 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) 165.2153 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) -5.8157 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 1.1535 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -178.8967 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) 179.9857 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) -0.0645 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -1.171 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 178.945 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.4958 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.3882 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.2779 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.7704 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.6106 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.3411 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -104.3212 calculate D2E/DX2 analytically ! ! D36 D(15,11,12,13) -76.3294 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -56.6372 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 179.4821 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 6 0 -0.588700 -0.601656 0.652998 2 6 0 -0.892395 0.818270 0.506739 3 1 0 -1.332220 -2.615025 0.252973 4 6 0 -1.562904 -1.557458 0.131260 5 6 0 -2.133314 1.191365 -0.163157 6 6 0 -3.007319 0.259519 -0.612113 7 6 0 -2.712652 -1.149648 -0.456767 8 1 0 -2.332891 2.257436 -0.277858 9 1 0 -3.941343 0.534416 -1.096940 10 1 0 -3.446814 -1.864060 -0.829692 11 8 0 1.459636 1.187516 -0.545612 12 16 0 1.988402 -0.166405 -0.580487 13 8 0 3.257445 -0.641963 -0.130851 14 6 0 0.030525 1.773821 0.843645 15 1 0 0.850024 1.608612 1.533575 16 1 0 -0.079659 2.810691 0.548111 17 6 0 0.625096 -1.032454 1.125285 18 1 0 1.233748 -0.449690 1.808882 19 1 0 0.885905 -2.082725 1.155537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459387 0.000000 3 H 2.183231 3.470642 0.000000 4 C 1.461110 2.496928 1.089255 0.000000 5 C 2.503371 1.458712 3.911971 2.822779 0.000000 6 C 2.862141 2.457018 3.437635 2.437283 1.354172 7 C 2.458261 2.848575 2.134632 1.354255 2.429440 8 H 3.476075 2.182159 5.002399 3.913269 1.090639 9 H 3.948817 3.456652 4.306828 3.397261 2.138340 10 H 3.458447 3.937766 2.491510 2.136949 3.391928 11 O 2.972117 2.603043 4.784507 4.138694 3.613250 12 S 2.890049 3.232744 4.209148 3.879870 4.359616 13 O 3.925414 4.445219 5.010521 4.913512 5.694069 14 C 2.462250 1.370534 4.633350 3.760842 2.456645 15 H 2.780400 2.171417 4.923539 4.220510 3.457354 16 H 3.451701 2.152207 5.576236 4.631901 2.710280 17 C 1.371839 2.471953 2.663934 2.459890 3.770183 18 H 2.163441 2.797102 3.700503 3.444246 4.233097 19 H 2.149550 3.463965 2.453170 2.705866 4.644814 6 7 8 9 10 6 C 0.000000 7 C 1.448003 0.000000 8 H 2.135005 3.432848 0.000000 9 H 1.087670 2.180728 2.495357 0.000000 10 H 2.179469 1.090162 4.304889 2.463467 0.000000 11 O 4.562815 4.783117 3.949643 5.468187 5.784986 12 S 5.013945 4.804371 4.963886 5.993309 5.699624 13 O 6.347563 6.000502 6.299205 7.357971 6.850474 14 C 3.693350 4.214589 2.660335 4.591048 5.303407 15 H 4.615530 4.925659 3.719302 5.570520 6.008935 16 H 4.052874 4.860732 2.462797 4.774957 5.923628 17 C 4.228733 3.695563 4.641322 5.314671 4.592816 18 H 4.934658 4.604039 4.940033 6.016131 5.556094 19 H 4.875232 4.052131 5.590372 5.935099 4.770891 11 12 13 14 15 11 O 0.000000 12 S 1.453929 0.000000 13 O 2.598296 1.427865 0.000000 14 C 2.077534 3.102566 4.147128 0.000000 15 H 2.207253 2.985941 3.692029 1.083917 0.000000 16 H 2.490052 3.796539 4.849544 1.083781 1.811200 17 C 2.901141 2.349107 2.942724 2.882363 2.681887 18 H 2.876649 2.521674 2.809783 2.706184 2.111787 19 H 3.730623 2.810972 3.058560 3.962562 3.710817 16 17 18 19 16 H 0.000000 17 C 3.949629 0.000000 18 H 3.734256 1.085070 0.000000 19 H 5.024619 1.082592 1.792946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584680 -0.606410 0.646358 2 6 0 -0.885427 0.815483 0.513755 3 1 0 -1.337059 -2.614433 0.236157 4 6 0 -1.565646 -1.555287 0.124650 5 6 0 -2.130437 1.197385 -0.143467 6 6 0 -3.010574 0.271603 -0.592988 7 6 0 -2.718753 -1.139578 -0.451143 8 1 0 -2.327840 2.264892 -0.248136 9 1 0 -3.947543 0.552975 -1.068324 10 1 0 -3.457837 -1.848933 -0.824000 11 8 0 1.459407 1.186497 -0.553924 12 16 0 1.984000 -0.168582 -0.603672 13 8 0 3.255128 -0.651268 -0.167730 14 6 0 0.042820 1.765726 0.851040 15 1 0 0.867177 1.592726 1.533230 16 1 0 -0.066681 2.805223 0.564620 17 6 0 0.631507 -1.044361 1.105736 18 1 0 1.247122 -0.468773 1.789178 19 1 0 0.889529 -2.095568 1.125611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113331 0.6908228 0.5919173 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 337.3132820555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE3\exo_TS_ts_PM6_opt1.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) = -0.372777745025E-02 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.795509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142518 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858726 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638792 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801861 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633156 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852406 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852235 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C 0.204491 2 C -0.142518 3 H 0.160584 4 C -0.259781 5 C -0.069793 6 C -0.221128 7 C -0.055115 8 H 0.143324 9 H 0.154485 10 H 0.141274 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C -0.089197 15 H 0.147594 16 H 0.147765 17 C -0.543435 18 H 0.178573 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204491 2 C -0.142518 4 C -0.099197 5 C 0.073530 6 C -0.066643 7 C 0.086159 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C 0.206161 17 C -0.188174 APT charges: 1 1 C 0.488824 2 C -0.430065 3 H 0.183922 4 C -0.407755 5 C 0.039148 6 C -0.438941 7 C 0.118540 8 H 0.161259 9 H 0.201001 10 H 0.172899 11 O -0.536303 12 S 1.399850 13 O -0.835873 14 C 0.039285 15 H 0.129424 16 H 0.185748 17 C -0.885519 18 H 0.186814 19 H 0.227723 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.488824 2 C -0.430065 4 C -0.223833 5 C 0.200407 6 C -0.237939 7 C 0.291439 11 O -0.536303 12 S 1.399850 13 O -0.835873 14 C 0.354457 17 C -0.470982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132820555D+02 E-N=-6.031433440204D+02 KE=-3.430468265346D+01 Exact polarizability: 159.968 -11.123 117.257 17.458 0.061 47.187 Approx polarizability: 127.260 -14.941 106.598 18.813 -1.834 37.924 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 --- -351.5287 -1.5604 -0.6621 -0.2851 0.1128 0.5233 Low frequencies --- 1.0978 66.1113 95.9951 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2562705 37.4100344 41.2784075 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 -- -351.5287 66.1113 95.9951 Red. masses -- 7.2536 7.5111 5.8470 Frc consts -- 0.5281 0.0193 0.0317 IR Inten -- 33.3290 3.0363 0.9189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 2 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 3 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 4 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 5 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 8 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 9 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 10 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 11 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 12 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 13 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 14 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 15 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 16 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 17 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 18 1 0.04 0.06 -0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 -0.14 -0.06 0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7685 158.3003 218.2700 Red. masses -- 5.0010 13.1288 5.5499 Frc consts -- 0.0342 0.1938 0.1558 IR Inten -- 3.9402 6.9565 38.7999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 2 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 3 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.02 -0.06 -0.21 4 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 8 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 9 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 10 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 11 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 12 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 13 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 14 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 15 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 16 1 0.11 -0.09 0.17 -0.04 0.01 -0.14 0.22 -0.13 -0.33 17 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2751 291.7724 303.9992 Red. masses -- 3.7026 10.5424 10.8915 Frc consts -- 0.1249 0.5288 0.5930 IR Inten -- 8.2887 42.1313 109.5417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 2 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 3 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 4 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 8 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 9 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 10 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 11 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 12 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 13 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 14 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 15 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 16 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 17 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0417 419.6453 436.5515 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6112 4.4527 8.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 2 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.15 3 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 4 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 5 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 6 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.12 7 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 8 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 10 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 11 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 12 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 13 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 14 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 15 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.07 0.06 16 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 17 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 19 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2577 489.3907 558.2131 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6035 0.5120 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 2 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 3 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 4 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 9 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 15 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 16 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 17 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5418 712.6794 747.4754 Red. masses -- 1.4205 1.7285 1.1258 Frc consts -- 0.4190 0.5173 0.3706 IR Inten -- 21.3620 0.7015 7.5424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 2 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 3 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 4 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 8 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 9 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 10 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 11 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 16 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 17 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7892 822.3764 855.4618 Red. masses -- 1.2854 5.2317 2.8850 Frc consts -- 0.5016 2.0846 1.2440 IR Inten -- 51.7109 5.3811 28.5921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 2 6 -0.01 0.00 0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 3 1 -0.11 -0.01 0.21 0.00 0.21 0.10 0.17 0.16 0.04 4 6 0.04 -0.01 -0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 5 6 0.03 -0.02 -0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 0.01 -0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 6 0.04 0.02 -0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 8 1 -0.14 -0.01 0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 9 1 -0.30 0.00 0.53 0.19 0.03 0.31 0.08 0.11 0.05 10 1 -0.21 0.00 0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 11 8 0.00 -0.01 0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 12 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 14 6 0.02 -0.01 -0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 15 1 0.15 0.02 -0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 16 1 -0.09 0.01 0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 17 6 -0.01 0.01 -0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 18 1 0.15 0.08 -0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 -0.11 -0.01 0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3665 897.8440 945.4760 Red. masses -- 4.4480 1.6015 1.5383 Frc consts -- 2.0916 0.7606 0.8102 IR Inten -- 84.2784 16.4291 6.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 2 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 3 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 4 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 8 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 9 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 10 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 11 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 12 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 14 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 15 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 16 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 17 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6371 962.5816 985.6926 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0090 1.4712 3.7740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 3 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 4 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 7 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 8 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 0.13 0.01 -0.28 9 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 10 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 14 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 15 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 16 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 17 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 19 1 0.30 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.5325 1058.0226 1106.3698 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5264 19.8429 4.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.00 0.00 0.01 0.01 0.04 0.01 2 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 3 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 0.53 0.07 0.28 4 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.01 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.10 0.13 -0.05 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 8 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 0.49 0.18 0.27 9 1 0.01 0.02 0.00 0.01 0.04 0.02 -0.04 0.34 -0.02 10 1 0.01 -0.02 0.03 0.00 0.01 0.00 0.07 -0.29 0.03 11 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.07 -0.03 0.02 0.04 -0.02 0.01 0.01 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 -0.01 0.01 -0.01 15 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 -0.02 -0.05 -0.01 16 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 0.05 0.02 0.02 17 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 -0.02 -0.01 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 -0.06 0.02 0.02 19 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9203 1178.5473 1194.4466 Red. masses -- 1.3700 11.5565 1.0587 Frc consts -- 1.0991 9.4574 0.8900 IR Inten -- 11.9793 266.7637 1.8176 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 2 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 3 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 4 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 9 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 10 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 11 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 12 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 15 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 16 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4437 1301.9274 1322.5872 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0045 27.1083 23.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 2 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 3 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 4 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 8 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 9 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 10 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 16 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 18 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6743 1382.1770 1448.0932 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0747 2.2000 8.0568 IR Inten -- 7.2018 14.5264 16.7517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.03 0.04 0.09 0.02 0.11 0.35 0.06 2 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 3 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 4 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 5 6 0.10 -0.06 0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 7 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 0.19 0.00 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 0.02 0.05 0.02 9 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 0.15 0.39 0.08 10 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 0.29 -0.25 0.14 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 15 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 -0.02 -0.12 -0.02 16 1 0.27 0.03 0.20 0.29 0.03 0.17 0.22 0.02 0.09 17 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 -0.05 -0.02 -0.03 18 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 -0.06 0.04 0.00 19 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7345 1651.0984 1658.8167 Red. masses -- 8.3360 9.6259 9.8552 Frc consts -- 12.1484 15.4610 15.9776 IR Inten -- 140.3110 98.4067 18.0959 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 2 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 3 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 4 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 15 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 16 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2767 2707.7550 2709.9354 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6701 34.8063 63.6098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 4 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 9 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 15 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 16 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 17 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 18 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 19 1 0.00 -0.02 0.00 0.02 -0.07 0.00 0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8975 2746.8369 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5791 50.1914 71.8241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 4 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2195 2765.5648 2776.0098 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1488 209.4500 112.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 8 1 0.01 -0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 9 1 0.18 -0.05 0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 10 1 0.13 0.13 0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 16 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 17 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 0.29 0.28 0.33 19 1 -0.03 0.11 0.00 0.06 -0.23 0.00 0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.286082612.451543048.97504 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01133 0.69082 0.59192 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.3 (Joules/Mol) 82.76777 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.12 155.05 227.76 314.04 (Kelvin) 344.26 419.79 437.39 500.75 603.78 628.10 644.94 704.12 803.14 1017.99 1025.39 1075.45 1170.86 1183.21 1230.82 1285.35 1291.80 1360.33 1374.95 1384.94 1418.19 1497.09 1522.26 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.48 2262.81 2375.56 2386.66 2495.23 3895.85 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857327D-44 -44.066853 -101.467680 Total V=0 0.400192D+17 16.602268 38.228136 Vib (Bot) 0.104645D-57 -57.980281 -133.504530 Vib (Bot) 1 0.312123D+01 0.494326 1.138228 Vib (Bot) 2 0.213952D+01 0.330317 0.760582 Vib (Bot) 3 0.190137D+01 0.279067 0.642576 Vib (Bot) 4 0.127777D+01 0.106451 0.245113 Vib (Bot) 5 0.906889D+00 -0.042446 -0.097735 Vib (Bot) 6 0.819749D+00 -0.086319 -0.198757 Vib (Bot) 7 0.654785D+00 -0.183902 -0.423449 Vib (Bot) 8 0.624168D+00 -0.204699 -0.471336 Vib (Bot) 9 0.530780D+00 -0.275085 -0.633407 Vib (Bot) 10 0.418537D+00 -0.378266 -0.870991 Vib (Bot) 11 0.397077D+00 -0.401125 -0.923624 Vib (Bot) 12 0.383105D+00 -0.416683 -0.959447 Vib (Bot) 13 0.338981D+00 -0.469825 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488474D+03 2.688841 6.191286 Vib (V=0) 1 0.366103D+01 0.563603 1.297744 Vib (V=0) 2 0.269717D+01 0.430908 0.992203 Vib (V=0) 3 0.246602D+01 0.391996 0.902604 Vib (V=0) 4 0.187211D+01 0.272331 0.627066 Vib (V=0) 5 0.153559D+01 0.186275 0.428915 Vib (V=0) 6 0.146020D+01 0.164413 0.378575 Vib (V=0) 7 0.132386D+01 0.121842 0.280551 Vib (V=0) 8 0.129974D+01 0.113857 0.262165 Vib (V=0) 9 0.122920D+01 0.089621 0.206361 Vib (V=0) 10 0.115205D+01 0.061472 0.141546 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112990D+01 0.053038 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957002D+06 5.980913 13.771561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005154 0.000000952 -0.000002582 2 6 0.000000209 -0.000000583 0.000000472 3 1 -0.000000028 -0.000000027 -0.000000038 4 6 0.000000994 0.000000093 0.000000107 5 6 0.000000257 0.000000886 0.000000127 6 6 0.000000086 -0.000000588 -0.000000244 7 6 -0.000000662 0.000000375 -0.000000379 8 1 -0.000000048 -0.000000004 0.000000140 9 1 -0.000000036 -0.000000012 -0.000000028 10 1 0.000000013 0.000000042 0.000000032 11 8 -0.000002250 0.000000291 0.000004040 12 16 0.000002574 0.000000911 -0.000011915 13 8 -0.000006838 -0.000001571 0.000006324 14 6 0.000000548 -0.000000096 0.000000364 15 1 -0.000000371 0.000000623 -0.000000757 16 1 0.000000907 -0.000000699 -0.000000458 17 6 0.000010226 -0.000000683 0.000002699 18 1 -0.000000686 0.000000496 0.000002249 19 1 0.000000260 -0.000000407 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011915 RMS 0.000002712 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014504 RMS 0.000003997 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 --- -0.04658 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06191 0.07601 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13813 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25543 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27737 0.28040 Eigenvalues --- 0.30876 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49209 0.62192 0.64062 0.67296 0.70976 Eigenvalues --- 0.92260 Eigenvectors required to have negative eigenvalues: R14 D9 D18 D11 D21 1 -0.69501 0.31198 -0.28436 0.25508 -0.24060 R15 R13 A21 R3 R5 1 -0.16523 0.16031 -0.14717 0.12460 0.11187 Angle between quadratic step and forces= 65.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007831 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R2 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R3 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58993 R6 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R7 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R8 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R14 3.92597 -0.00001 0.00000 0.00005 0.00005 3.92602 R15 4.17110 0.00000 0.00000 0.00001 0.00001 4.17112 R16 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R19 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A2 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A3 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A4 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A5 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A6 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A7 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A8 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A9 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A10 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A11 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A14 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12823 A20 1.87622 0.00000 0.00000 0.00003 0.00003 1.87624 A21 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A22 1.67306 -0.00001 0.00000 -0.00001 -0.00001 1.67305 A23 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A24 2.13121 0.00001 0.00000 0.00000 0.00000 2.13122 A25 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 D1 -0.01410 0.00000 0.00000 0.00003 0.00003 -0.01407 D2 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D3 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D4 -0.00419 0.00000 0.00000 0.00003 0.00003 -0.00415 D5 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D6 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D7 0.13130 0.00000 0.00000 0.00000 0.00000 0.13130 D8 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D9 0.49625 0.00000 0.00000 -0.00002 -0.00002 0.49622 D10 -3.04829 0.00000 0.00000 0.00000 0.00000 -3.04830 D11 -2.77222 0.00000 0.00000 -0.00003 -0.00003 -2.77225 D12 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03359 D13 0.02956 0.00000 0.00000 -0.00003 -0.00003 0.02953 D14 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12322 D15 3.03856 0.00000 0.00000 -0.00004 -0.00004 3.03852 D16 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D17 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D18 -0.39430 0.00000 0.00000 0.00002 0.00002 -0.39428 D19 2.90383 0.00000 0.00000 -0.00002 -0.00002 2.90380 D20 -1.92644 0.00000 0.00000 0.00001 0.00001 -1.92643 D21 2.88355 0.00000 0.00000 0.00004 0.00004 2.88359 D22 -0.10150 0.00000 0.00000 -0.00001 -0.00001 -0.10151 D23 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D24 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D25 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D26 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D27 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D28 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D29 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D30 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D31 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D32 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D33 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D34 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D35 -1.82075 0.00001 0.00000 0.00033 0.00033 -1.82042 D36 -1.33220 0.00001 0.00000 0.00035 0.00035 -1.33185 D37 -0.98850 0.00001 0.00000 0.00005 0.00005 -0.98845 D38 3.13255 0.00001 0.00000 0.00005 0.00005 3.13261 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-3.847920D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4594 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4611 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3718 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3705 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0893 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3543 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(6,7) 1.448 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0775 -DE/DX = 0.0 ! ! R15 R(11,15) 2.2073 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0839 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5121 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.612 -DE/DX = 0.0 ! ! A3 A(4,1,17) 120.4942 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1581 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.9032 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.4924 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.0022 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.6095 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.3786 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.6887 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.999 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.3092 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.183 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.8777 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.9392 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.8244 -DE/DX = 0.0 ! ! A17 A(4,7,10) 121.5297 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.6459 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9387 -DE/DX = 0.0 ! ! A20 A(12,11,15) 107.4993 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7425 -DE/DX = 0.0 ! ! A22 A(2,14,11) 95.859 -DE/DX = 0.0 ! ! A23 A(2,14,15) 124.0093 -DE/DX = 0.0 ! ! A24 A(2,14,16) 122.1094 -DE/DX = 0.0 ! ! A25 A(11,14,16) 99.0667 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3444 -DE/DX = 0.0 ! ! A27 A(1,17,18) 122.9937 -DE/DX = 0.0 ! ! A28 A(1,17,19) 121.8321 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6108 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.8078 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -173.1783 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 172.1307 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -0.2398 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -179.4558 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.5748 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 7.5228 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) -173.5962 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 28.433 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) -174.6543 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -158.8364 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -1.9237 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 1.6937 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -178.9458 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 174.0968 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -6.5426 -DE/DX = 0.0 ! ! D17 D(1,2,14,11) 61.8158 -DE/DX = 0.0 ! ! D18 D(1,2,14,15) -22.592 -DE/DX = 0.0 ! ! D19 D(1,2,14,16) 166.377 -DE/DX = 0.0 ! ! D20 D(5,2,14,11) -110.3769 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) 165.2153 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) -5.8157 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 1.1535 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -178.8967 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) 179.9857 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) -0.0645 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -1.171 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 178.945 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.4958 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.3882 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) -0.2779 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.7704 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.6106 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) -0.3411 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3212 -DE/DX = 0.0 ! ! D36 D(15,11,12,13) -76.3294 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -56.6372 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 179.4821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C8H8O2S1|ZL8215|29-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.5886997537,-0.6016560967,0.6529982197|C,- 0.8923946405,0.8182697594,0.5067391416|H,-1.3322199095,-2.6150249242,0 .2529731171|C,-1.5629038414,-1.557458486,0.1312599324|C,-2.1333139784, 1.1913648889,-0.1631573138|C,-3.0073190957,0.2595194925,-0.6121129965| C,-2.7126519218,-1.1496477141,-0.4567670016|H,-2.3328909792,2.25743550 5,-0.2778575653|H,-3.9413426229,0.5344163128,-1.0969396733|H,-3.446814 0939,-1.8640599876,-0.8296923706|O,1.4596356255,1.1875157011,-0.545612 1728|S,1.9884024195,-0.1664046402,-0.58048689|O,3.2574452604,-0.641963 396,-0.1308506794|C,0.0305246153,1.7738210999,0.8436452937|H,0.8500236 069,1.608611575,1.5335748898|H,-0.0796592244,2.8106911478,0.5481109819 |C,0.6250957295,-1.0324536645,1.1252850545|H,1.2337481409,-0.449689981 4,1.8088819953|H,0.8859046633,-2.0827245915,1.1555370375||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=5.064e-010|RMSF=2.712e-006|Z eroPoint=0.1318988|Thermal=0.1421262|Dipole=-1.1090115,0.215225,-0.159 722|DipoleDeriv=0.9177691,-0.3484215,0.020829,0.1435254,0.3027856,0.13 60583,0.237939,-0.1194243,0.2459162,-0.3792294,-0.4140915,-0.0435564,- 0.1026789,-0.6629896,-0.1104036,-0.0093249,-0.1900591,-0.2479756,0.092 3673,-0.0245737,-0.0315871,-0.0068953,0.3031049,-0.0336487,-0.0343875, -0.0186304,0.1562948,-0.5675668,0.3322632,-0.0274697,-0.1209563,-0.316 5042,-0.0131772,-0.1561029,0.1941675,-0.3391944,0.2316248,0.3614497,0. 1268356,0.0175896,-0.132486,0.0290984,0.1285026,0.1724204,0.0183047,-0 .4367059,-0.179747,-0.0555128,-0.0570436,-0.5809308,-0.0676233,-0.0804 958,-0.0785838,-0.299185,-0.0204568,-0.2509281,-0.0358166,-0.1676181,0 .4026635,-0.0181086,-0.0135551,-0.125892,-0.0265874,0.0953409,-0.05918 47,-0.024759,-0.0685286,0.2675752,-0.0109447,-0.0211087,-0.0297996,0.1 2086,0.315875,0.0018183,0.0510794,-0.082911,0.0883347,-0.031324,0.0796 388,0.0007507,0.1987944,0.2263217,0.0659734,0.0270322,0.160113,0.14028 54,0.0574,0.0504701,0.028296,0.1520897,-0.6119425,-0.165827,-0.1522432 ,-0.1234159,-0.5217243,0.3087297,0.0784684,0.2001941,-0.4752417,2.1545 109,-0.4823597,-0.1688283,0.2550159,1.0865606,-0.2856638,0.2776592,-0. 1349895,0.9584797,-1.4375913,0.369836,0.134729,0.1757087,-0.633069,-0. 1065795,-0.5430802,0.1490353,-0.4369573,0.1941493,0.4600301,-0.0516661 ,0.0872507,-0.0272499,0.0829482,-0.2365565,-0.1533403,-0.0490435,0.140 9803,0.0874852,0.0691197,0.0057668,0.0635636,0.0046808,0.0468765,0.146 4747,0.183728,0.0974385,-0.0066903,-0.0059235,0.0095179,0.3432424,0.02 23691,-0.0089601,-0.0777087,0.1165622,-1.4187593,0.3740449,0.1165962,- 0.1450626,-0.4771382,0.072223,0.3086838,0.0273721,-0.76066,0.2429873,- 0.0582621,0.0479208,0.087612,0.0325249,0.0376691,-0.0675429,0.0038728, 0.2849308,0.1628824,-0.0627691,0.0032089,-0.0669297,0.321388,-0.073738 6,-0.0370752,0.0058438,0.1988996|Polar=159.750835,-10.8575635,117.1912 797,18.4219454,-0.5296747,47.4697865|HyperPolar=244.7898933,239.071388 ,-24.3477548,30.0840685,-434.9489905,1.0378454,46.6360211,168.6576638, 33.0704208,-95.7515919|PG=C01 [X(C8H8O2S1)]|NImag=1||0.67253827,-0.050 63304,0.61467349,0.22499398,-0.00894973,0.26447285,-0.09193348,0.05746 034,-0.01419130,0.61387061,0.00716277,-0.23245307,0.00300455,0.0842443 5,0.67384180,-0.01413237,0.02477687,-0.07552755,0.21006171,0.01175896, 0.24778325,0.00311849,-0.01995168,-0.00207329,-0.00110251,-0.00084468, -0.00163067,0.05888372,-0.00862790,-0.03200367,-0.00457885,-0.00082071 ,-0.00071416,-0.00066845,-0.04522125,0.25958787,-0.00273037,-0.0100111 0,0.00558434,-0.00126398,-0.00111312,0.00105793,0.01878447,-0.02370363 ,0.03213560,-0.12467937,-0.08271286,-0.03236067,0.02209432,-0.00818111 ,0.00820174,-0.04350749,0.03744521,-0.00120692,0.65731290,-0.09187439, -0.16212152,-0.05153270,-0.01196829,-0.03850465,-0.00737517,0.03732076 ,-0.20879697,0.01992438,-0.07031537,0.54898753,-0.02712909,-0.04675413 ,-0.08647197,0.00754803,-0.00220054,0.01091268,-0.00142262,0.01987336, -0.04167142,0.26592726,-0.03355959,0.27177476,0.00470047,0.03337179,-0 .00020324,-0.19249752,0.06300030,-0.07210561,0.00004830,-0.00080756,-0 .00023931,-0.02537393,-0.00349568,-0.01336993,0.57586830,0.03214313,-0 .01763252,0.01746122,0.06561492,-0.07519428,0.03637734,-0.00015902,0.0 0033018,-0.00001343,-0.00710750,-0.00805842,-0.00389674,0.12973414,0.6 5637067,-0.00044939,0.01538551,0.00410061,-0.06694978,0.03829128,-0.10 320007,-0.00000024,-0.00035534,-0.00009491,-0.01267071,-0.00193913,-0. 00730427,0.22634868,0.06127090,0.25792567,-0.00933204,-0.00380371,-0.0 0290665,-0.04961437,-0.01773074,-0.02838671,-0.00057589,0.00098990,-0. 00421758,-0.00624142,0.03469342,-0.00668155,-0.25317248,-0.21531668,-0 .09944073,0.56024384,-0.02345178,-0.01195057,-0.01104207,-0.04172442,- 0.00100797,-0.02071947,0.00051888,0.00085711,0.00052081,0.06653624,-0. 02197008,0.03496453,-0.16555553,-0.27771774,-0.08465158,0.11056124,0.6 7693828,-0.00217330,-0.00201386,-0.00500514,-0.02941050,-0.00877802,-0 .00808240,-0.00431709,0.00051588,0.00564097,-0.00732522,0.01777616,0.0 0315053,-0.09961592,-0.11068363,-0.11098738,0.22008424,0.05592726,0.24 847804,-0.06076983,-0.01829999,-0.03288139,-0.01695129,-0.00655920,-0. 00664699,-0.01324885,0.01705105,-0.00987454,-0.38399907,0.13326414,-0. 16515919,0.02605324,-0.00992940,0.01051882,-0.07913576,0.01216577,-0.0 0603828,0.64236903,0.00995363,0.02048850,0.00458884,0.01841374,0.00258 179,0.00840848,0.02887378,-0.01853010,0.01464651,0.08172623,-0.1163464 6,0.04072031,-0.04557859,-0.06648718,-0.02303034,0.06863479,-0.2569692 1,0.03541798,-0.07297313,0.57815932,-0.03405581,-0.00954990,-0.0118770 7,-0.00665408,-0.00313382,-0.00698427,-0.00993649,0.00878163,0.0008981 0,-0.16574663,0.06808155,-0.14389152,0.01035274,-0.00501752,0.01119926 ,-0.00637829,0.00692152,-0.07035921,0.25699389,-0.03843503,0.27202782, -0.00205545,-0.00037795,-0.00226377,-0.01250823,0.02605008,-0.01042991 ,-0.00020532,0.00008526,0.00037976,0.00043550,0.00008150,0.00027074,-0 .04160204,0.03361598,0.00012962,0.00260309,-0.02086757,-0.00195581,0.0 0021601,-0.00095098,-0.00415607,0.05581075,0.00109318,0.00092160,0.000 62518,0.01344370,-0.01431746,0.00737959,0.00000951,-0.00022408,-0.0000 0133,-0.00083073,0.00036942,-0.00043319,0.03293733,-0.20992467,0.01879 160,-0.00745107,-0.03674509,-0.00358898,-0.00107376,-0.00204217,-0.000 50248,-0.03758270,0.26163931,-0.00217658,0.00042412,0.00088664,-0.0106 1802,0.01309448,0.00079917,0.00036855,0.00004473,-0.00073092,0.0000583 9,-0.00011013,-0.00002146,0.00039563,0.01914405,-0.04232422,-0.0020905 0,-0.01026028,0.00560238,-0.00393535,-0.00070046,0.00605022,0.01771088 ,-0.02189214,0.03236248,-0.00014516,0.00004674,-0.00005953,0.00129099, -0.00094097,-0.00341121,-0.00010100,0.00011693,0.00008914,0.00072748,0 .00021933,-0.00054444,-0.03026795,-0.00631789,-0.01835243,-0.17247751, 0.04060194,-0.06839791,-0.00863504,0.01398668,-0.00778508,-0.00042189, -0.00074167,0.00096484,0.20978384,0.00013368,-0.00009043,0.00002080,-0 .00143802,-0.00149501,-0.00057962,0.00042170,-0.00012030,0.00020179,0. 00010274,-0.00314094,0.00006514,-0.01846538,0.00342763,-0.00964337,0.0 4033041,-0.04590236,0.02093095,0.02620377,-0.01958497,0.01362896,-0.00 084275,0.00012331,-0.00044759,-0.04647227,0.06711258,-0.00021110,0.000 26880,0.00012032,-0.00339857,-0.00080371,0.00586715,0.00009425,0.00005 056,-0.00023413,-0.00054517,0.00012502,0.00147548,-0.01847681,-0.00337 037,-0.00421680,-0.06822766,0.02122009,-0.07625089,-0.00782279,0.00725 861,0.00229054,0.00097960,-0.00038023,-0.00175994,0.09702852,-0.024180 58,0.07312399,-0.00065075,0.00021992,-0.00455868,0.00017317,0.00055182 ,0.00021990,-0.00099070,0.00040570,0.00068413,-0.03118328,-0.01340528, -0.01910669,0.00014733,0.00081977,-0.00104240,0.00452424,-0.00315964,- 0.00133658,-0.11961624,-0.08138190,-0.03878776,0.00001716,0.00001992,0 .00029365,0.00054574,0.00054004,0.00034193,0.14743856,0.00023055,-0.00 105831,0.00009237,0.00018798,0.00049351,0.00016998,0.00053229,0.000859 60,0.00026096,-0.00026162,0.00625961,-0.00009696,0.00097381,-0.0027728 0,0.00052268,-0.01593085,-0.03554562,-0.00803194,-0.08162003,-0.113313 09,-0.04150853,-0.00030695,-0.00033669,-0.00016614,0.00000073,-0.00060 483,0.00000141,0.09578258,0.14585871,-0.00486314,0.00024827,0.00603313 ,0.00015052,-0.00003737,-0.00001994,0.00070576,0.00018587,-0.00198673, -0.01909685,-0.00685439,-0.00347644,-0.00093343,0.00051912,0.00162396, -0.00133382,-0.00161845,0.00651845,-0.03875059,-0.04127693,-0.06293795 ,0.00029290,0.00002468,-0.00039972,0.00034577,0.00028988,0.00004926,0. 06306814,0.04857884,0.05552124,-0.02708674,0.01836495,-0.01024473,-0.0 3731302,-0.03868675,-0.00273134,-0.00001970,0.00028922,-0.00011766,0.0 0803804,0.00249891,0.00540987,0.01121400,0.00174003,0.00780537,-0.0032 2792,-0.01096970,-0.00157423,-0.00578292,0.00856223,-0.00290542,0.0000 3701,-0.00026243,-0.00024618,0.00044351,-0.00010717,0.00003327,0.00017 948,0.00012109,-0.00006119,0.07660433,0.02537823,-0.01973624,0.0124866 3,0.02337429,0.03302202,0.00823338,0.00002856,-0.00006956,0.00001964,- 0.00902412,-0.00254529,-0.00575494,-0.01113483,-0.00116124,-0.00689202 ,0.00316530,0.01056559,0.00135007,0.00544480,-0.00925519,0.00268269,-0 .00004866,-0.00034669,0.00021965,-0.00019283,-0.00002105,0.00002766,0. 00018097,0.00029556,0.00025305,-0.12128022,0.35150599,0.01606166,-0.01 181827,0.00540439,0.02437718,0.02552824,0.00585143,0.00006371,-0.00018 373,-0.00007396,-0.00476250,-0.00144739,-0.00299709,-0.00856711,-0.000 85714,-0.00499456,0.00242356,0.00704416,0.00130448,0.00354112,-0.00562 414,0.00172549,0.00014539,0.00021221,-0.00003390,-0.00027249,0.0001176 5,-0.00020465,-0.00004075,-0.00004456,0.00002243,0.00514591,-0.0240306 7,0.02777488,-0.02900136,0.00473729,-0.00021052,-0.00354113,-0.0060749 7,-0.00077401,0.00006577,-0.00070391,0.00010070,0.00459555,0.00243071, 0.00339525,0.00079922,0.00017554,0.00071420,0.00065266,-0.00243534,0.0 0034735,-0.00197191,0.00297448,-0.00101780,-0.00008873,0.00052698,0.00 004941,-0.00062341,0.00026521,-0.00031450,-0.00040568,-0.00057209,-0.0 0025800,-0.08285684,0.16484952,0.00830713,0.46674570,-0.03210425,0.018 91362,-0.01123334,-0.01992346,-0.02832201,-0.00624745,-0.00024839,0.00 022535,0.00003216,0.00995305,0.00257437,0.00655183,0.01016267,0.001084 75,0.00619469,-0.00328685,-0.01039327,-0.00133152,-0.00573210,0.009623 52,-0.00286549,0.00001275,0.00040543,-0.00033040,0.00023228,0.00001616 ,-0.00003986,-0.00022325,-0.00032801,-0.00031287,0.10541563,-0.3269295 0,0.00751795,-0.30812860,0.40896356,0.02650479,-0.01003827,0.00540907, 0.00727963,0.01415338,0.00163784,-0.00000087,-0.00006570,0.00028898,-0 .00526368,-0.00197766,-0.00439275,-0.00320956,-0.00069551,-0.00237268, 0.00069920,0.00446867,0.00006102,0.00310783,-0.00376859,0.00164256,-0. 00010598,0.00005328,0.00010548,-0.00006741,-0.00001284,0.00012621,-0.0 0017044,-0.00005105,0.00010465,0.01452977,-0.00787091,-0.02507058,0.10 840453,-0.03744539,0.10054111,0.00719616,-0.00245587,0.00350549,-0.000 42307,0.00324523,0.00115752,-0.00009449,0.00049698,0.00001640,-0.00203 558,-0.00113959,-0.00158896,0.00019778,-0.00025224,-0.00007127,-0.0006 6869,0.00085464,-0.00040562,0.00073957,-0.00111848,0.00029326,0.000078 83,-0.00032969,0.00002940,0.00045405,-0.00019871,0.00027608,0.00025099 ,0.00037051,0.00020262,-0.00946165,-0.00252102,-0.00826496,-0.37229388 ,0.16529654,-0.12813356,0.39828237,-0.00213878,0.00079029,-0.00107562, 0.00059712,-0.00084615,-0.00023015,0.00013737,-0.00026305,-0.00005228, 0.00012446,0.00044261,0.00033141,-0.00038760,0.00016905,-0.00020020,0. 00040586,0.00005384,0.00022238,-0.00010107,-0.00009069,-0.00005725,-0. 00002190,-0.00000284,0.00001086,-0.00014958,0.00005352,-0.00009065,-0. 00001780,-0.00007002,-0.00003341,0.02410436,-0.01411290,0.00898822,0.1 3342057,-0.06897041,0.04800892,-0.15892810,0.08138798,0.00303586,-0.00 084465,0.00112665,0.00063769,0.00143930,0.00082903,-0.00005704,0.00020 469,-0.00008759,-0.00077559,-0.00047129,-0.00032199,-0.00033812,-0.000 07930,-0.00010170,-0.00008690,0.00052598,-0.00003355,0.00030979,-0.000 69574,0.00014211,0.00004401,-0.00015203,-0.00000013,0.00015962,-0.0000 7101,0.00006371,0.00014964,0.00017530,0.00006268,-0.00051641,-0.007150 74,0.00082647,-0.12567750,0.06229195,-0.05752422,0.12728029,-0.0541872 4,0.05128545,0.04107534,-0.04824177,0.01845905,-0.21319651,-0.14323149 ,-0.06045876,0.00003100,-0.00013338,0.00021547,-0.01062466,-0.00317314 ,-0.00842509,-0.06329291,-0.02025393,-0.03540895,0.00344205,0.02000292 ,0.00084178,0.00906321,-0.01290134,0.00451697,-0.00164152,0.00083884,- 0.00063263,-0.00055939,-0.00027706,-0.00028293,-0.00033010,-0.00022732 ,0.00014222,0.04360871,-0.04573182,-0.02576243,0.00175613,0.04010348,- 0.01482577,-0.00271384,0.00146668,-0.00130897,0.40966747,-0.00635017,- 0.05690642,-0.00044353,-0.19411771,-0.26117098,-0.06616763,-0.00049292 ,-0.00045088,-0.00014596,-0.00370812,-0.00471843,-0.00299291,-0.020340 83,0.00278907,-0.01284759,0.00368519,0.00828978,0.00181929,0.00392381, -0.00550940,0.00186084,0.00079050,0.00044407,0.00075031,-0.00017690,0. 00012733,0.00012305,-0.00010799,-0.00001681,0.00006671,0.00745270,-0.0 0704137,-0.00641305,0.00535078,-0.00140986,-0.00573497,-0.00028515,-0. 00002759,0.00036521,0.16845818,0.58007794,-0.01016161,0.00695593,0.001 27585,-0.09183650,-0.09432251,-0.08992428,0.00014497,0.00032074,-0.000 14633,0.00246482,0.00151846,0.00435161,-0.01716046,-0.00916947,-0.0034 3063,-0.00375516,-0.00348303,-0.00008563,-0.00228426,0.00406083,-0.001 06145,-0.00076039,-0.00011627,-0.00066089,0.00017015,-0.00035383,0.000 07760,0.00017213,0.00001309,-0.00031274,-0.01708036,0.02039940,-0.0010 1359,0.00230643,-0.01805769,0.00736086,0.00031664,-0.00082596,0.000561 38,0.21824920,0.02068810,0.24982033,-0.00146844,0.00010063,0.00076891, -0.02543606,-0.00937308,-0.01955601,0.00000918,-0.00004412,0.00005782, 0.00002348,0.00031125,0.00005673,0.00089969,-0.00144979,-0.00388473,-0 .00021420,-0.00008752,0.00015559,-0.00004826,-0.00001996,-0.00019424,0 .00004595,-0.00007709,0.00005334,-0.00028651,-0.00000692,0.00026615,0. 00000327,-0.00001097,-0.00000708,-0.00386809,0.00170688,0.00410907,0.0 0079603,0.00153369,0.00319682,-0.00042354,-0.00052629,-0.00063010,-0.1 3650523,0.02275971,-0.09020008,0.16696530,-0.00109499,-0.00101387,-0.0 0126422,-0.01891290,0.00263810,-0.01223296,0.00003090,0.00003975,-0.00 002278,0.00025387,0.00007988,0.00035018,-0.00159832,-0.00144254,0.0007 8935,-0.00050457,0.00002787,-0.00025941,-0.00007562,0.00035742,0.00002 394,0.00005532,-0.00005748,0.00001185,0.00006862,-0.00006894,-0.000118 14,-0.00001868,-0.00003499,-0.00003464,0.00145515,-0.00072324,-0.00257 882,0.00145279,-0.00097738,-0.00248480,-0.00027232,0.00014628,0.000063 32,0.02232297,-0.03858950,0.01978899,-0.01905003,0.04811144,0.00466594 ,-0.00419454,0.00016025,-0.00932992,0.00482994,-0.00190239,0.00002336, -0.00008856,-0.00002381,-0.00131793,-0.00039112,-0.00087072,-0.0052229 5,-0.00046889,0.00306142,0.00084514,0.00216718,0.00008836,0.00093759,- 0.00164158,0.00071257,0.00005411,0.00012710,-0.00001614,0.00010032,0.0 0003242,-0.00049524,-0.00004818,-0.00004550,0.00001240,0.00974959,-0.0 0751514,-0.01541170,0.00220648,0.00220811,-0.00219897,-0.00075128,0.00 018377,-0.00070293,-0.10219891,0.01623407,-0.10853466,0.11479155,-0.01 743628,0.12566962,0.00025738,-0.00081758,-0.00411795,0.00259731,-0.023 34428,0.00178574,-0.00001126,-0.00006973,-0.00016608,-0.00035335,-0.00 064753,0.00019265,-0.00179154,-0.00122298,0.00101388,0.00012336,0.0004 6908,0.00007323,0.00021143,-0.00032129,0.00019622,-0.00068687,-0.00008 317,-0.00041708,0.00006680,-0.00000348,-0.00013201,0.00001703,0.000016 52,-0.00003405,-0.00162530,0.00159463,0.00004800,-0.00024840,0.0010874 9,0.00050893,-0.00003034,-0.00012741,-0.00006000,-0.03864241,0.0214932 6,-0.00304214,-0.00128598,0.01569234,-0.01019153,0.04167799,-0.0008067 2,-0.00236340,0.00144942,-0.00823544,-0.03279644,0.00342133,-0.0000687 3,-0.00011976,0.00004457,-0.00024634,-0.00028248,-0.00049111,-0.001833 45,-0.00057905,-0.00144982,0.00077141,0.00073229,0.00032010,0.00040084 ,-0.00074209,0.00017234,-0.00037253,0.00034619,-0.00010282,-0.00017852 ,0.00011728,-0.00002295,-0.00005598,-0.00005697,0.00001538,0.00192001, -0.00328984,-0.00111112,0.00126348,0.00121101,-0.00015032,-0.00063025, -0.00004143,-0.00037769,0.01823032,-0.20766830,0.04892741,0.00502020,- 0.00701381,0.00709797,-0.01381911,0.25240138,-0.00372488,0.00055872,0. 00447893,-0.00398085,-0.00667754,0.00547304,-0.00007405,0.00001473,0.0 0017799,0.00064086,0.00021372,-0.00029996,0.00201701,-0.00066241,-0.00 138765,-0.00036096,-0.00080613,-0.00022564,-0.00033683,0.00062038,-0.0 0027437,-0.00039941,-0.00013822,0.00017863,-0.00007619,-0.00002797,0.0 0023040,-0.00002177,0.00001406,0.00005236,-0.00000084,-0.00038006,0.00 119608,0.00043548,-0.00266170,-0.00051264,0.00003148,0.00021935,0.0001 6369,-0.00104391,0.05216680,-0.05314539,-0.00846426,0.01509848,-0.0006 7510,0.01392814,-0.05777669,0.04515209,-0.33355836,0.08929354,-0.11020 396,0.00972879,0.07439552,0.00250207,-0.00165546,-0.00011236,-0.000008 27,-0.06454886,-0.01696757,-0.03793541,-0.01336237,-0.00242104,-0.0092 4226,0.00350969,0.01830633,0.00121703,0.01282841,-0.01951882,0.0058298 9,0.00003483,-0.00058617,0.00031737,0.00023165,-0.00021915,0.00046132, 0.00011708,0.00086919,0.00044895,0.03510561,-0.03897471,-0.01921241,0. 01273527,0.04451209,-0.02142676,-0.01786395,0.00080493,-0.00056849,-0. 04517408,-0.00984916,0.01456617,0.00021948,-0.00013663,-0.00499181,-0. 00023217,-0.00177495,0.00163592,0.53053291,0.12484922,-0.11100276,0.04 414362,0.03406420,-0.02318057,0.01425493,-0.00062324,-0.00101088,-0.00 044606,-0.01608547,0.00775239,-0.00629123,-0.00200559,-0.00326714,-0.0 0068842,0.00124661,0.00172594,0.00066150,-0.00152233,-0.00318843,-0.00 077085,0.00069143,-0.00026967,0.00034147,-0.00018807,0.00009055,-0.000 11606,-0.00008892,0.00032320,-0.00014088,0.00088792,-0.01147862,0.0040 9050,0.00503731,-0.00338169,-0.00166012,-0.00319856,0.00236293,-0.0017 0991,-0.00081239,-0.00737677,0.00337867,-0.00030991,-0.00191312,-0.000 72220,0.00029117,0.00010983,0.00018557,-0.12792194,0.45746159,-0.15577 502,0.05433843,-0.11816012,-0.01305652,-0.00102851,0.00190045,-0.00013 815,-0.00017421,-0.00100215,-0.02285833,-0.00177464,-0.00036724,0.0017 3510,0.00057808,0.00343161,-0.00062514,-0.00277231,0.00003282,-0.00269 894,0.00091345,0.00010963,0.00010621,-0.00003808,-0.00019925,0.0001886 3,0.00002046,-0.00029782,0.00009277,0.00012420,-0.00069491,-0.01175311 ,0.01966851,0.00933043,-0.01017045,-0.01854414,-0.00559639,0.00857236, -0.00114822,0.00566613,0.01382396,0.00097117,-0.00710326,-0.00055268,- 0.00032369,0.00127114,0.00032188,0.00020221,-0.00062536,0.25811505,0.0 0853560,0.25363853,-0.03274679,-0.00790438,-0.02506833,-0.00346623,-0. 00309613,0.00018521,0.00009697,0.00007805,-0.00000367,0.00083131,0.001 73761,-0.00255346,0.00115406,0.00000480,0.00076863,-0.00024456,-0.0013 8004,-0.00019261,-0.00124166,0.00107626,-0.00054555,-0.00000333,0.0000 7288,0.00003190,-0.00002782,0.00003224,-0.00004576,-0.00027199,-0.0000 6669,0.00014347,-0.00292589,0.00266441,0.00153380,0.00172220,-0.003979 13,0.00673114,-0.00083140,0.00040258,-0.00083436,0.00297771,0.00161144 ,-0.00182517,0.00046528,0.00033844,0.00058844,0.00006763,0.00027523,-0 .00030369,-0.08436191,-0.05534570,-0.06502500,0.11398891,-0.00240259,0 .00886643,0.00052666,-0.00201337,-0.00300799,0.00000340,0.00001316,-0. 00002633,0.00001239,0.00281651,0.00027767,-0.00049314,0.00137060,0.000 16942,0.00057691,-0.00049408,-0.00131216,-0.00030153,-0.00062631,0.001 55866,-0.00034859,-0.00006190,0.00007715,-0.00000222,0.00002206,0.0000 0049,0.00002243,-0.00014848,-0.00011270,0.00011919,-0.00170747,0.00130 614,0.00085946,-0.00050888,0.00054654,0.00168242,-0.00019948,-0.000124 52,0.00028291,0.00400661,-0.00078182,-0.00005257,-0.00029767,0.0003440 6,-0.00012464,-0.00018549,0.00027800,-0.00017451,-0.05360136,-0.088181 99,-0.06390843,0.06424779,0.09911896,-0.01134758,-0.00852816,-0.005164 34,0.00254191,0.00428753,-0.00112296,-0.00000526,-0.00004377,0.0000251 0,-0.00386692,-0.00057001,0.00316587,-0.00122797,-0.00034620,-0.000664 15,0.00027452,0.00146169,0.00026252,0.00096398,-0.00131387,0.00059665, 0.00004594,0.00001472,-0.00000529,-0.00003377,0.00000748,0.00000679,0. 00021078,-0.00000841,-0.00042151,0.00323191,-0.00460239,-0.00196944,0. 00992666,0.00738381,-0.01768596,-0.00204331,0.00032506,-0.00141620,-0. 00439799,-0.00014524,0.00138617,0.00015331,0.00049173,-0.00007391,-0.0 0014319,0.00002887,0.00025793,-0.07946565,-0.06687478,-0.10632812,0.08 818504,0.07488583,0.12609635,-0.01545959,0.03160666,-0.00638294,-0.001 77216,-0.00058901,-0.00385078,-0.00074104,-0.00041758,-0.00049957,-0.0 0151204,0.00042854,0.00111392,0.00027705,0.00058091,0.00021322,-0.0001 9377,-0.00038392,0.00002508,-0.00007935,0.00056223,-0.00002000,-0.0000 6540,0.00007603,-0.00015726,0.00000200,0.00000097,-0.00002369,0.000034 86,-0.00008844,-0.00016250,-0.00106462,0.00052343,0.00112750,0.0011646 6,-0.00468590,0.00224261,-0.00036106,0.00093417,-0.00076443,0.00106064 ,-0.00009664,-0.00028410,0.00010856,-0.00000586,0.00009033,-0.00011140 ,0.00014074,0.00009853,-0.04428415,0.04103477,-0.00030317,0.00481745,- 0.01023016,-0.00300175,0.05817906,0.01853914,-0.01632476,0.00572093,0. 00175383,0.00043685,-0.00056348,-0.00027724,0.00043044,-0.00015370,-0. 00048201,-0.00025771,0.00010862,-0.00034608,-0.00010397,-0.00012460,0. 00003277,0.00032114,0.00004676,0.00005848,-0.00070892,0.00003592,0.000 05081,-0.00005905,-0.00002960,0.00006360,-0.00004000,0.00002495,0.0000 8701,0.00016080,0.00000780,0.00020428,0.00001341,-0.00024968,-0.004065 61,-0.00284984,0.00358915,0.00126704,-0.00085777,0.00039194,-0.0004474 2,-0.00005981,0.00033034,-0.00017892,0.00008959,-0.00025242,-0.0000022 2,-0.00024213,0.00021341,0.04390258,-0.21557420,0.00435857,-0.00076956 ,-0.01899614,-0.00645356,-0.05939100,0.25462219,-0.00633257,0.00974347 ,0.00315259,-0.00190681,0.00170998,0.00465196,-0.00052880,-0.00013000, 0.00024186,0.00050534,0.00036426,-0.00274198,-0.00017884,-0.00008984,- 0.00026253,0.00016452,0.00013011,-0.00010868,0.00005467,-0.00014705,-0 .00000839,-0.00008736,0.00001462,0.00016571,-0.00004633,0.00000131,0.0 0002766,-0.00011971,0.00000009,0.00024876,0.00132757,-0.00114538,-0.00 166807,0.00222861,0.00689080,-0.00192250,-0.00042291,-0.00038918,-0.00 053970,-0.00150338,-0.00015486,0.00058542,-0.00011937,0.00013748,-0.00 007167,0.00023520,-0.00019702,-0.00021434,-0.00203926,0.00382885,-0.03 500622,-0.00176952,-0.01356588,0.00305421,0.01053872,-0.00700168,0.030 41660||0.00000515,-0.00000095,0.00000258,-0.00000021,0.00000058,-0.000 00047,0.00000003,0.00000003,0.00000004,-0.00000099,-0.00000009,-0.0000 0011,-0.00000026,-0.00000089,-0.00000013,-0.00000009,0.00000059,0.0000 0024,0.00000066,-0.00000037,0.00000038,0.00000005,0.,-0.00000014,0.000 00004,0.00000001,0.00000003,-0.00000001,-0.00000004,-0.00000003,0.0000 0225,-0.00000029,-0.00000404,-0.00000257,-0.00000091,0.00001192,0.0000 0684,0.00000157,-0.00000632,-0.00000055,0.00000010,-0.00000036,0.00000 037,-0.00000062,0.00000076,-0.00000091,0.00000070,0.00000046,-0.000010 23,0.00000068,-0.00000270,0.00000069,-0.00000050,-0.00000225,-0.000000 26,0.00000041,0.00000015|||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:06:57 2017.