Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 828. 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\endo_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 0.51026 -0.34913 -0.89315 C 0.75258 0.99226 -0.36307 H 1.27552 -2.39431 -0.93507 C 1.46324 -1.3989 -0.53403 C 1.90778 1.18825 0.50807 C 2.76231 0.17902 0.79453 C 2.53189 -1.14734 0.25695 H 2.05781 2.19026 0.91098 H 3.63189 0.32509 1.43138 H 3.24579 -1.92885 0.51707 O -1.76558 1.13124 0.4237 S -2.07221 -0.27851 0.30074 O -1.83937 -1.37363 1.17865 C -0.15243 1.99977 -0.55374 H -0.89531 2.00479 -1.34411 H -0.10006 2.93411 -0.00783 C -0.63265 -0.65595 -1.58213 H -1.22745 0.08248 -2.1037 H -0.85118 -1.66618 -1.89998 Add virtual bond connecting atoms C14 and O11 Dist= 3.92D+00. Add virtual bond connecting atoms H15 and O11 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4625 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4626 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3693 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4601 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3677 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3531 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3531 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4496 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4479 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0765 calculate D2E/DX2 analytically ! ! R15 R(11,15) 2.1554 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4228 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0822 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.4737 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.7466 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.434 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.0637 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.029 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.5211 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.9449 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.647 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.4079 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.727 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.9166 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.3535 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.2364 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.9167 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.8459 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8255 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5655 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.6085 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.1248 calculate D2E/DX2 analytically ! ! A20 A(12,11,15) 114.2335 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 131.4806 calculate D2E/DX2 analytically ! ! A22 A(2,14,11) 98.0663 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 123.931 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 122.2136 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 99.2693 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3453 calculate D2E/DX2 analytically ! ! A27 A(1,17,18) 123.2539 calculate D2E/DX2 analytically ! ! A28 A(1,17,19) 121.7285 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.6272 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -1.2645 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -174.1671 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 172.0097 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -0.8929 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -179.8893 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.0601 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 6.7438 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) -173.427 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 24.2064 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -174.6474 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -162.7154 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -1.5692 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 1.97 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -178.642 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 174.9102 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -5.7018 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,11) 60.7892 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) -21.6002 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) 167.1436 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,11) -111.9396 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) 165.671 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) -5.5853 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 0.7932 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -179.4905 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.3852 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.3311 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -1.285 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.0915 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.354 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.2695 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.126 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.8532 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.5126 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.2146 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 102.1037 calculate D2E/DX2 analytically ! ! D36 D(15,11,12,13) 134.6496 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -40.2601 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) -164.9167 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 0.510255 -0.349125 -0.893149 2 6 0 0.752583 0.992260 -0.363068 3 1 0 1.275516 -2.394309 -0.935068 4 6 0 1.463243 -1.398899 -0.534032 5 6 0 1.907780 1.188245 0.508073 6 6 0 2.762312 0.179015 0.794528 7 6 0 2.531894 -1.147341 0.256946 8 1 0 2.057808 2.190262 0.910983 9 1 0 3.631892 0.325090 1.431383 10 1 0 3.245788 -1.928853 0.517073 11 8 0 -1.765583 1.131242 0.423699 12 16 0 -2.072206 -0.278507 0.300744 13 8 0 -1.839372 -1.373630 1.178650 14 6 0 -0.152431 1.999769 -0.553743 15 1 0 -0.895309 2.004789 -1.344106 16 1 0 -0.100064 2.934111 -0.007826 17 6 0 -0.632649 -0.655954 -1.582129 18 1 0 -1.227450 0.082481 -2.103701 19 1 0 -0.851175 -1.666181 -1.899981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462540 0.000000 3 H 2.184069 3.474118 0.000000 4 C 1.462592 2.500382 1.089455 0.000000 5 C 2.505994 1.460061 3.913708 2.824342 0.000000 6 C 2.863380 2.457724 3.438613 2.437717 1.353080 7 C 2.459043 2.851010 2.134083 1.353123 2.430544 8 H 3.478261 2.182207 5.003816 3.914544 1.090359 9 H 3.950017 3.457686 4.306707 3.396768 2.137779 10 H 3.459394 3.940003 2.491452 2.136151 3.392145 11 O 3.017452 2.641870 4.850159 4.212384 3.674774 12 S 2.845957 3.167795 4.148625 3.801517 4.246721 13 O 3.295862 3.833088 3.900271 3.720374 4.588467 14 C 2.464072 1.367656 4.635986 3.763208 2.455706 15 H 2.778468 2.168686 4.922586 4.219488 3.457545 16 H 3.454841 2.150346 5.580686 4.636356 2.710284 17 C 1.369331 2.474184 2.661139 2.458300 3.771445 18 H 2.161328 2.788912 3.710125 3.449373 4.227735 19 H 2.145190 3.464311 2.446230 2.700701 4.643092 6 7 8 9 10 6 C 0.000000 7 C 1.449589 0.000000 8 H 2.134245 3.433965 0.000000 9 H 1.087700 2.181135 2.495481 0.000000 10 H 2.180330 1.089987 4.305063 2.462783 0.000000 11 O 4.641776 4.867038 3.997160 5.549599 5.872541 12 S 4.881159 4.685566 4.850178 5.846316 5.572387 13 O 4.871730 4.473110 5.287815 5.734479 5.157985 14 C 3.691708 4.215106 2.658358 4.589812 5.303641 15 H 4.613610 4.923922 3.720313 5.569585 6.007180 16 H 4.053088 4.863698 2.460474 4.775543 5.926100 17 C 4.227462 3.692965 4.642748 5.313192 4.590119 18 H 4.932266 4.606277 4.931935 6.014057 5.560915 19 H 4.870566 4.045576 5.588904 5.929674 4.764058 11 12 13 14 15 11 O 0.000000 12 S 1.447939 0.000000 13 O 2.617208 1.422753 0.000000 14 C 2.076534 3.099391 4.150515 0.000000 15 H 2.155364 3.050256 4.320795 1.084697 0.000000 16 H 2.492088 3.782258 4.794742 1.083403 1.811546 17 C 2.915640 2.400000 3.097279 2.888088 2.684250 18 H 2.788770 2.573962 3.642600 2.689615 2.093459 19 H 3.749827 2.873977 3.246550 3.967340 3.713080 16 17 18 19 16 H 0.000000 17 C 3.956089 0.000000 18 H 3.714227 1.082179 0.000000 19 H 5.030617 1.081361 1.800251 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 -0.510255 -0.349125 0.893149 2 6 0 -0.752583 0.992260 0.363068 3 1 0 -1.275516 -2.394309 0.935068 4 6 0 -1.463243 -1.398899 0.534032 5 6 0 -1.907780 1.188245 -0.508073 6 6 0 -2.762312 0.179015 -0.794528 7 6 0 -2.531894 -1.147341 -0.256946 8 1 0 -2.057808 2.190262 -0.910983 9 1 0 -3.631892 0.325090 -1.431383 10 1 0 -3.245788 -1.928853 -0.517073 11 8 0 1.765583 1.131242 -0.423699 12 16 0 2.072206 -0.278507 -0.300744 13 8 0 1.839372 -1.373630 -1.178650 14 6 0 0.152431 1.999769 0.553743 15 1 0 0.895309 2.004789 1.344106 16 1 0 0.100064 2.934111 0.007826 17 6 0 0.632649 -0.655954 1.582129 18 1 0 1.227450 0.082481 2.103701 19 1 0 0.851175 -1.666181 1.899981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6442610 0.8043725 0.6891029 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6903569546 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) = -0.522744155631E-02 A.U. after 22 cycles NFock= 21 Conv=0.93D-08 -V/T= 0.9998 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=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.79D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=6.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.82D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.28D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.55D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.09D-09 Max=4.33D-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 -- -1.17020 -1.09757 -1.08579 -1.01460 -0.98831 Alpha occ. eigenvalues -- -0.90164 -0.84408 -0.77122 -0.74678 -0.71371 Alpha occ. eigenvalues -- -0.63166 -0.60949 -0.59021 -0.56495 -0.54382 Alpha occ. eigenvalues -- -0.53552 -0.52580 -0.51826 -0.50950 -0.49468 Alpha occ. eigenvalues -- -0.47882 -0.45283 -0.44199 -0.43208 -0.42662 Alpha occ. eigenvalues -- -0.39852 -0.37772 -0.34263 -0.31057 Alpha virt. eigenvalues -- -0.03190 -0.01132 0.02076 0.03347 0.04486 Alpha virt. eigenvalues -- 0.09442 0.10429 0.14241 0.14468 0.16009 Alpha virt. eigenvalues -- 0.17076 0.18435 0.18970 0.19545 0.20869 Alpha virt. eigenvalues -- 0.20985 0.21437 0.21588 0.21647 0.22485 Alpha virt. eigenvalues -- 0.22648 0.22804 0.23504 0.28487 0.29445 Alpha virt. eigenvalues -- 0.29995 0.30599 0.33620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.813855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141812 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839410 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.240631 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.208577 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 4.062401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856980 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847115 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857865 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633041 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.819661 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 6.609065 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.106505 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849885 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852712 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.522520 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829074 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 0.828185 Mulliken charges: 1 1 C 0.186145 2 C -0.141812 3 H 0.160590 4 C -0.240631 5 C -0.080706 6 C -0.208577 7 C -0.062401 8 H 0.143020 9 H 0.152885 10 H 0.142135 11 O -0.633041 12 S 1.180339 13 O -0.609065 14 C -0.106505 15 H 0.150115 16 H 0.147288 17 C -0.522520 18 H 0.170926 19 H 0.171815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186145 2 C -0.141812 4 C -0.080040 5 C 0.062314 6 C -0.055692 7 C 0.079734 11 O -0.633041 12 S 1.180339 13 O -0.609065 14 C 0.190898 17 C -0.179779 APT charges: 1 1 C 0.186145 2 C -0.141812 3 H 0.160590 4 C -0.240631 5 C -0.080706 6 C -0.208577 7 C -0.062401 8 H 0.143020 9 H 0.152885 10 H 0.142135 11 O -0.633041 12 S 1.180339 13 O -0.609065 14 C -0.106505 15 H 0.150115 16 H 0.147288 17 C -0.522520 18 H 0.170926 19 H 0.171815 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.186145 2 C -0.141812 4 C -0.080040 5 C 0.062314 6 C -0.055692 7 C 0.079734 11 O -0.633041 12 S 1.180339 13 O -0.609065 14 C 0.190898 17 C -0.179779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1770 Y= 1.3673 Z= 2.2757 Tot= 2.6608 N-N= 3.406903569546D+02 E-N=-6.099599252327D+02 KE=-3.439209138261D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.438 5.572 123.110 20.402 2.002 51.728 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 0.000009011 0.000002851 0.000008090 2 6 0.000020773 -0.000016817 0.000011144 3 1 0.000008378 -0.000008047 0.000006074 4 6 0.000002164 0.000015783 0.000008225 5 6 -0.000019688 0.000000685 -0.000007960 6 6 -0.000006502 -0.000001663 -0.000004626 7 6 -0.000010867 0.000002007 -0.000005798 8 1 0.000009551 -0.000005340 -0.000007494 9 1 -0.000006674 0.000001754 0.000003457 10 1 -0.000001744 -0.000001305 -0.000008017 11 8 -0.002204650 -0.001164749 0.001314228 12 16 0.000934551 -0.000274084 -0.001141950 13 8 -0.000014169 0.000030979 -0.000026128 14 6 0.002178584 0.001187953 -0.001307866 15 1 -0.000001973 -0.000009904 0.000005691 16 1 0.000008941 -0.000013363 -0.000009367 17 6 -0.000921923 0.000297310 0.001149165 18 1 0.000013099 -0.000022849 0.000012086 19 1 0.000003137 -0.000021203 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002204650 RMS 0.000597214 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 0.002890268 RMS 0.000753052 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 --- -0.03845 0.00560 0.00705 0.00850 0.01073 Eigenvalues --- 0.01488 0.01734 0.01952 0.02260 0.02308 Eigenvalues --- 0.02553 0.02626 0.02840 0.03042 0.03252 Eigenvalues --- 0.03431 0.06154 0.07142 0.08002 0.08550 Eigenvalues --- 0.09363 0.10327 0.10785 0.10939 0.11150 Eigenvalues --- 0.11250 0.13486 0.14779 0.14928 0.16456 Eigenvalues --- 0.18610 0.22775 0.25211 0.26249 0.26332 Eigenvalues --- 0.26815 0.27244 0.27461 0.27963 0.28048 Eigenvalues --- 0.29727 0.40174 0.41240 0.43298 0.45651 Eigenvalues --- 0.49057 0.57727 0.64388 0.68006 0.70818 Eigenvalues --- 0.81445 Eigenvectors required to have negative eigenvalues: R14 D9 D18 D21 D11 1 -0.69359 0.31853 -0.30321 -0.25484 0.24596 R15 R13 A21 R3 D12 1 -0.17453 0.15029 -0.13792 0.11980 -0.10779 RFO step: Lambda0=1.108707017D-07 Lambda=-3.84919897D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02465302 RMS(Int)= 0.00029629 Iteration 2 RMS(Cart)= 0.00032263 RMS(Int)= 0.00009172 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76380 -0.00066 0.00000 -0.00367 -0.00367 2.76013 R2 2.76390 -0.00007 0.00000 -0.00352 -0.00352 2.76038 R3 2.58766 0.00011 0.00000 0.00872 0.00872 2.59638 R4 2.75911 -0.00011 0.00000 -0.00046 -0.00046 2.75865 R5 2.58449 -0.00061 0.00000 0.00084 0.00084 2.58534 R6 2.05877 0.00000 0.00000 0.00029 0.00029 2.05906 R7 2.55703 0.00006 0.00000 0.00153 0.00153 2.55856 R8 2.55695 0.00006 0.00000 0.00077 0.00077 2.55772 R9 2.06048 -0.00001 0.00000 0.00003 0.00003 2.06051 R10 2.73933 0.00015 0.00000 -0.00158 -0.00158 2.73775 R11 2.05546 0.00000 0.00000 0.00024 0.00024 2.05570 R12 2.05978 0.00000 0.00000 0.00025 0.00025 2.06002 R13 2.73621 0.00014 0.00000 0.00679 0.00679 2.74300 R14 3.92408 0.00147 0.00000 0.05695 0.05695 3.98103 R15 4.07305 0.00026 0.00000 0.00884 0.00883 4.08188 R16 2.68861 -0.00004 0.00000 0.00579 0.00579 2.69441 R17 2.04978 -0.00017 0.00000 -0.00036 -0.00035 2.04943 R18 2.04734 -0.00002 0.00000 -0.00034 -0.00034 2.04699 R19 2.04502 -0.00003 0.00000 0.00286 0.00286 2.04789 R20 2.04348 0.00002 0.00000 0.00235 0.00235 2.04583 A1 2.05030 0.00012 0.00000 0.00167 0.00166 2.05197 A2 2.12488 -0.00084 0.00000 -0.00272 -0.00273 2.12215 A3 2.10197 0.00066 0.00000 0.00026 0.00024 2.10222 A4 2.06060 0.00028 0.00000 0.00014 0.00014 2.06074 A5 2.11236 -0.00164 0.00000 0.00007 0.00007 2.11242 A6 2.10349 0.00132 0.00000 -0.00022 -0.00022 2.10327 A7 2.04107 0.00011 0.00000 0.00152 0.00152 2.04259 A8 2.12314 -0.00019 0.00000 -0.00075 -0.00075 2.12239 A9 2.11897 0.00008 0.00000 -0.00077 -0.00077 2.11820 A10 2.12454 -0.00025 0.00000 -0.00070 -0.00070 2.12384 A11 2.04058 0.00013 0.00000 0.00068 0.00068 2.04126 A12 2.11802 0.00012 0.00000 0.00002 0.00002 2.11804 A13 2.09852 0.00000 0.00000 -0.00019 -0.00019 2.09833 A14 2.12785 0.00000 0.00000 -0.00048 -0.00048 2.12737 A15 2.05680 0.00000 0.00000 0.00067 0.00067 2.05746 A16 2.10880 0.00002 0.00000 -0.00015 -0.00015 2.10865 A17 2.12172 -0.00002 0.00000 -0.00070 -0.00070 2.12101 A18 2.05265 0.00000 0.00000 0.00085 0.00085 2.05351 A19 2.13148 -0.00251 0.00000 -0.01426 -0.01433 2.11715 A20 1.99375 -0.00168 0.00000 -0.00785 -0.00777 1.98598 A21 2.29477 0.00001 0.00000 -0.01735 -0.01735 2.27742 A22 1.71158 -0.00289 0.00000 -0.00920 -0.00920 1.70238 A23 2.16300 0.00040 0.00000 0.00158 0.00152 2.16453 A24 2.13303 0.00021 0.00000 0.00018 0.00017 2.13320 A25 1.73258 0.00257 0.00000 0.01790 0.01791 1.75048 A26 1.97825 -0.00045 0.00000 0.00007 0.00004 1.97829 A27 2.15119 0.00001 0.00000 -0.00728 -0.00775 2.14344 A28 2.12456 -0.00002 0.00000 -0.00597 -0.00644 2.11812 A29 1.96571 0.00000 0.00000 -0.00199 -0.00249 1.96323 D1 -0.02207 -0.00038 0.00000 0.00306 0.00307 -0.01900 D2 -3.03979 -0.00006 0.00000 0.00319 0.00319 -3.03660 D3 3.00214 -0.00084 0.00000 -0.00459 -0.00458 2.99755 D4 -0.01558 -0.00052 0.00000 -0.00446 -0.00446 -0.02004 D5 -3.13966 -0.00005 0.00000 -0.00432 -0.00432 3.13920 D6 -0.00105 0.00010 0.00000 -0.00298 -0.00298 -0.00403 D7 0.11770 0.00050 0.00000 0.00344 0.00345 0.12115 D8 -3.02687 0.00065 0.00000 0.00478 0.00479 -3.02208 D9 0.42248 0.00025 0.00000 0.04838 0.04830 0.47078 D10 -3.04817 0.00026 0.00000 -0.01045 -0.01038 -3.05855 D11 -2.83992 -0.00025 0.00000 0.04059 0.04052 -2.79940 D12 -0.02739 -0.00025 0.00000 -0.01824 -0.01816 -0.04555 D13 0.03438 0.00042 0.00000 -0.00130 -0.00129 0.03309 D14 -3.11789 0.00027 0.00000 -0.00118 -0.00118 -3.11907 D15 3.05276 -0.00011 0.00000 -0.00140 -0.00140 3.05136 D16 -0.09952 -0.00027 0.00000 -0.00129 -0.00128 -0.10080 D17 1.06097 -0.00249 0.00000 -0.02770 -0.02769 1.03328 D18 -0.37699 0.00000 0.00000 0.00350 0.00349 -0.37350 D19 2.91721 -0.00128 0.00000 -0.01208 -0.01208 2.90512 D20 -1.95371 -0.00208 0.00000 -0.02760 -0.02759 -1.98131 D21 2.89150 0.00041 0.00000 0.00360 0.00359 2.89510 D22 -0.09748 -0.00087 0.00000 -0.01198 -0.01198 -0.10946 D23 0.01384 0.00016 0.00000 0.00096 0.00096 0.01480 D24 -3.13270 -0.00003 0.00000 0.00054 0.00054 -3.13216 D25 -3.13086 0.00032 0.00000 0.00236 0.00236 -3.12850 D26 0.00578 0.00012 0.00000 0.00194 0.00194 0.00772 D27 -0.02243 -0.00016 0.00000 -0.00078 -0.00078 -0.02321 D28 3.12574 -0.00014 0.00000 0.00034 0.00034 3.12608 D29 3.13032 0.00000 0.00000 -0.00090 -0.00090 3.12942 D30 -0.00470 0.00002 0.00000 0.00022 0.00022 -0.00448 D31 -0.00220 -0.00013 0.00000 0.00100 0.00100 -0.00120 D32 -3.13903 0.00005 0.00000 0.00141 0.00141 -3.13762 D33 3.13309 -0.00016 0.00000 -0.00008 -0.00008 3.13301 D34 -0.00375 0.00003 0.00000 0.00033 0.00033 -0.00342 D35 1.78205 0.00029 0.00000 0.00153 0.00155 1.78359 D36 2.35008 -0.00028 0.00000 -0.00428 -0.00430 2.34578 D37 -0.70267 0.00007 0.00000 0.00418 0.00413 -0.69854 D38 -2.87834 -0.00003 0.00000 0.00162 0.00163 -2.87671 Item Value Threshold Converged? Maximum Force 0.002890 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.083315 0.001800 NO RMS Displacement 0.024683 0.001200 NO Predicted change in Energy=-1.945327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504268 -0.342468 -0.879503 2 6 0 0.756849 0.999219 -0.360439 3 1 0 1.251586 -2.393900 -0.908836 4 6 0 1.449647 -1.395967 -0.518771 5 6 0 1.918832 1.194938 0.501277 6 6 0 2.769153 0.182015 0.789145 7 6 0 2.525974 -1.145987 0.263637 8 1 0 2.077938 2.198808 0.896050 9 1 0 3.643843 0.327494 1.419323 10 1 0 3.235436 -1.931318 0.524927 11 8 0 -1.784529 1.104343 0.411831 12 16 0 -2.061863 -0.311973 0.256656 13 8 0 -1.810398 -1.406258 1.135441 14 6 0 -0.144575 2.010527 -0.551208 15 1 0 -0.895440 2.014431 -1.333740 16 1 0 -0.090103 2.943703 -0.003862 17 6 0 -0.652386 -0.646595 -1.555808 18 1 0 -1.221027 0.092104 -2.108407 19 1 0 -0.870374 -1.658652 -1.872437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460599 0.000000 3 H 2.183510 3.472572 0.000000 4 C 1.460728 2.498390 1.089609 0.000000 5 C 2.504229 1.459816 3.913233 2.823725 0.000000 6 C 2.861673 2.457383 3.438239 2.437574 1.353487 7 C 2.457581 2.849768 2.134489 1.353932 2.430025 8 H 3.476652 2.182442 5.003343 3.913934 1.090374 9 H 3.948465 3.457383 4.306878 3.397208 2.137973 10 H 3.457766 3.938949 2.491048 2.136575 3.392269 11 O 2.999900 2.658205 4.816623 4.192549 3.705549 12 S 2.806567 3.169412 4.083104 3.755933 4.263398 13 O 3.247973 3.822922 3.811857 3.655738 4.590811 14 C 2.462796 1.368102 4.634236 3.761223 2.455719 15 H 2.778577 2.169800 4.921752 4.218343 3.458176 16 H 3.452382 2.150695 5.577554 4.633432 2.710933 17 C 1.373947 2.474582 2.663974 2.460802 3.772798 18 H 2.162338 2.791101 3.705807 3.445838 4.229115 19 H 2.146602 3.463853 2.443733 2.698873 4.642970 6 7 8 9 10 6 C 0.000000 7 C 1.448752 0.000000 8 H 2.134634 3.433415 0.000000 9 H 1.087828 2.180914 2.495535 0.000000 10 H 2.180232 1.090117 4.305286 2.463528 0.000000 11 O 4.661446 4.864810 4.043633 5.575460 5.867545 12 S 4.885314 4.663033 4.883728 5.857969 5.545776 13 O 4.859509 4.430790 5.307821 5.730203 5.109683 14 C 3.691858 4.214188 2.658866 4.589957 5.302894 15 H 4.614502 4.924015 3.721147 5.570476 6.007305 16 H 4.053532 4.862198 2.462744 4.776228 5.924918 17 C 4.229933 3.696180 4.643554 5.315810 4.592944 18 H 4.932082 4.604289 4.934383 6.013921 5.557765 19 H 4.870137 4.044851 5.589013 5.929470 4.762288 11 12 13 14 15 11 O 0.000000 12 S 1.451532 0.000000 13 O 2.612929 1.425818 0.000000 14 C 2.106671 3.118116 4.158626 0.000000 15 H 2.160036 3.049927 4.316841 1.084514 0.000000 16 H 2.535177 3.815119 4.814518 1.083223 1.811268 17 C 2.866904 2.320263 3.026698 2.885722 2.681315 18 H 2.773763 2.542401 3.621463 2.695174 2.097965 19 H 3.699690 2.786795 3.161436 3.966775 3.712460 16 17 18 19 16 H 0.000000 17 C 3.951574 0.000000 18 H 3.720177 1.083695 0.000000 19 H 5.028127 1.082604 1.801051 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 -0.486816 -0.332949 0.880312 2 6 0 -0.764550 0.999909 0.351443 3 1 0 -1.205149 -2.394075 0.939237 4 6 0 -1.421967 -1.402889 0.542010 5 6 0 -1.939952 1.171046 -0.497208 6 6 0 -2.779703 0.143707 -0.764268 7 6 0 -2.511477 -1.175533 -0.228970 8 1 0 -2.117963 2.168657 -0.899698 9 1 0 -3.664234 0.270865 -1.384595 10 1 0 -3.213218 -1.973110 -0.473479 11 8 0 1.765146 1.132306 -0.454265 12 16 0 2.064059 -0.278448 -0.288825 13 8 0 1.816709 -1.384773 -1.153592 14 6 0 0.125089 2.025371 0.520779 15 1 0 0.885671 2.047385 1.293566 16 1 0 0.050742 2.952220 -0.034914 17 6 0 0.682416 -0.614394 1.544703 18 1 0 1.247695 0.137516 2.082742 19 1 0 0.918425 -1.620158 1.868387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579692 0.8118301 0.6890353 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1112483045 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\endo_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.007411 -0.003923 -0.004366 Ang= 1.08 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) = -0.540447665156E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9998 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 0.000598165 0.000140502 0.000232940 2 6 0.000121423 -0.000204463 -0.000000211 3 1 -0.000001862 -0.000006166 0.000004094 4 6 -0.000088907 0.000069009 -0.000093751 5 6 -0.000055431 0.000028037 -0.000046205 6 6 0.000017459 -0.000074938 -0.000011183 7 6 0.000058974 0.000059404 0.000058403 8 1 0.000000557 0.000000574 0.000000792 9 1 0.000000379 0.000000249 0.000001740 10 1 -0.000000605 -0.000002302 0.000002013 11 8 0.000023295 0.000226283 0.000037750 12 16 -0.000366316 0.000014072 0.000200157 13 8 0.000029575 -0.000132454 0.000137895 14 6 -0.000142891 0.000059802 0.000014421 15 1 0.000017734 0.000016205 -0.000021054 16 1 0.000020207 0.000023568 0.000000557 17 6 -0.000368212 -0.000169404 -0.000145904 18 1 0.000041894 0.000071440 -0.000161395 19 1 0.000094562 -0.000119417 -0.000211060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598165 RMS 0.000139536 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 0.001230464 RMS 0.000268706 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 --- -0.03866 0.00559 0.00700 0.00849 0.01073 Eigenvalues --- 0.01487 0.01688 0.01943 0.02253 0.02308 Eigenvalues --- 0.02496 0.02633 0.02824 0.03040 0.03219 Eigenvalues --- 0.03425 0.06151 0.07155 0.08022 0.08548 Eigenvalues --- 0.09368 0.10327 0.10785 0.10939 0.11150 Eigenvalues --- 0.11250 0.13484 0.14779 0.14931 0.16457 Eigenvalues --- 0.18617 0.22893 0.25321 0.26249 0.26339 Eigenvalues --- 0.26819 0.27244 0.27464 0.27967 0.28048 Eigenvalues --- 0.29840 0.40179 0.41262 0.43383 0.45651 Eigenvalues --- 0.49107 0.57903 0.64388 0.68019 0.70829 Eigenvalues --- 0.81838 Eigenvectors required to have negative eigenvalues: R14 D18 D9 D21 D11 1 -0.72368 -0.30514 0.28536 -0.25486 0.21766 R15 R13 A21 R3 R1 1 -0.17848 0.14785 -0.12789 0.11613 -0.10191 RFO step: Lambda0=4.130260207D-06 Lambda=-1.27767075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371910 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76013 0.00013 0.00000 -0.00071 -0.00071 2.75942 R2 2.76038 -0.00006 0.00000 -0.00034 -0.00034 2.76003 R3 2.59638 0.00050 0.00000 0.00078 0.00078 2.59716 R4 2.75865 -0.00001 0.00000 -0.00040 -0.00040 2.75825 R5 2.58534 0.00038 0.00000 0.00086 0.00086 2.58620 R6 2.05906 0.00000 0.00000 -0.00002 -0.00002 2.05904 R7 2.55856 0.00003 0.00000 0.00022 0.00022 2.55878 R8 2.55772 0.00001 0.00000 0.00023 0.00023 2.55795 R9 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R10 2.73775 -0.00012 0.00000 -0.00029 -0.00029 2.73746 R11 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05567 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06002 R13 2.74300 0.00014 0.00000 0.00079 0.00079 2.74379 R14 3.98103 0.00033 0.00000 -0.00910 -0.00910 3.97194 R15 4.08188 0.00003 0.00000 -0.00063 -0.00063 4.08125 R16 2.69441 0.00019 0.00000 0.00017 0.00017 2.69458 R17 2.04943 0.00003 0.00000 0.00007 0.00007 2.04951 R18 2.04699 0.00002 0.00000 0.00014 0.00014 2.04713 R19 2.04789 0.00011 0.00000 0.00005 0.00005 2.04794 R20 2.04583 0.00015 0.00000 0.00023 0.00023 2.04606 A1 2.05197 -0.00002 0.00000 0.00011 0.00011 2.05208 A2 2.12215 0.00028 0.00000 -0.00015 -0.00015 2.12200 A3 2.10222 -0.00024 0.00000 0.00006 0.00006 2.10227 A4 2.06074 -0.00009 0.00000 0.00018 0.00018 2.06092 A5 2.11242 0.00059 0.00000 0.00000 0.00000 2.11242 A6 2.10327 -0.00048 0.00000 -0.00012 -0.00012 2.10315 A7 2.04259 -0.00003 0.00000 0.00016 0.00016 2.04275 A8 2.12239 0.00007 0.00000 -0.00010 -0.00010 2.12230 A9 2.11820 -0.00004 0.00000 -0.00007 -0.00007 2.11813 A10 2.12384 0.00009 0.00000 -0.00010 -0.00010 2.12374 A11 2.04126 -0.00004 0.00000 0.00020 0.00020 2.04146 A12 2.11804 -0.00004 0.00000 -0.00010 -0.00010 2.11794 A13 2.09833 -0.00002 0.00000 -0.00008 -0.00008 2.09825 A14 2.12737 0.00001 0.00000 -0.00006 -0.00006 2.12731 A15 2.05746 0.00001 0.00000 0.00014 0.00014 2.05761 A16 2.10865 -0.00002 0.00000 -0.00004 -0.00004 2.10862 A17 2.12101 0.00001 0.00000 -0.00008 -0.00008 2.12094 A18 2.05351 0.00001 0.00000 0.00011 0.00011 2.05362 A19 2.11715 0.00081 0.00000 0.00108 0.00108 2.11823 A20 1.98598 0.00056 0.00000 0.00104 0.00105 1.98703 A21 2.27742 -0.00006 0.00000 -0.00064 -0.00064 2.27678 A22 1.70238 0.00123 0.00000 0.00247 0.00247 1.70485 A23 2.16453 -0.00011 0.00000 -0.00048 -0.00049 2.16404 A24 2.13320 -0.00010 0.00000 -0.00037 -0.00037 2.13283 A25 1.75048 -0.00089 0.00000 -0.00288 -0.00288 1.74760 A26 1.97829 0.00016 0.00000 0.00040 0.00040 1.97869 A27 2.14344 -0.00006 0.00000 -0.00043 -0.00043 2.14301 A28 2.11812 -0.00006 0.00000 -0.00050 -0.00050 2.11762 A29 1.96323 0.00002 0.00000 -0.00031 -0.00031 1.96292 D1 -0.01900 0.00011 0.00000 -0.00150 -0.00150 -0.02050 D2 -3.03660 -0.00001 0.00000 -0.00203 -0.00203 -3.03863 D3 2.99755 0.00028 0.00000 -0.00138 -0.00138 2.99617 D4 -0.02004 0.00015 0.00000 -0.00191 -0.00191 -0.02196 D5 3.13920 0.00002 0.00000 0.00077 0.00077 3.13998 D6 -0.00403 -0.00001 0.00000 0.00098 0.00098 -0.00305 D7 0.12115 -0.00018 0.00000 0.00067 0.00067 0.12182 D8 -3.02208 -0.00022 0.00000 0.00088 0.00088 -3.02120 D9 0.47078 0.00003 0.00000 0.00174 0.00174 0.47253 D10 -3.05855 -0.00028 0.00000 -0.00225 -0.00225 -3.06080 D11 -2.79940 0.00022 0.00000 0.00187 0.00187 -2.79753 D12 -0.04555 -0.00009 0.00000 -0.00213 -0.00213 -0.04768 D13 0.03309 -0.00014 0.00000 0.00117 0.00117 0.03426 D14 -3.11907 -0.00009 0.00000 0.00097 0.00097 -3.11811 D15 3.05136 0.00007 0.00000 0.00171 0.00171 3.05307 D16 -0.10080 0.00011 0.00000 0.00151 0.00151 -0.09929 D17 1.03328 0.00073 0.00000 0.00256 0.00256 1.03584 D18 -0.37350 0.00008 0.00000 -0.00356 -0.00356 -0.37706 D19 2.90512 0.00047 0.00000 0.00063 0.00063 2.90576 D20 -1.98131 0.00057 0.00000 0.00199 0.00199 -1.97932 D21 2.89510 -0.00008 0.00000 -0.00413 -0.00412 2.89097 D22 -0.10946 0.00031 0.00000 0.00006 0.00006 -0.10940 D23 0.01480 -0.00006 0.00000 -0.00005 -0.00005 0.01475 D24 -3.13216 0.00000 0.00000 -0.00008 -0.00008 -3.13224 D25 -3.12850 -0.00010 0.00000 0.00017 0.00017 -3.12833 D26 0.00772 -0.00004 0.00000 0.00014 0.00014 0.00786 D27 -0.02321 0.00006 0.00000 -0.00023 -0.00023 -0.02344 D28 3.12608 0.00005 0.00000 -0.00023 -0.00023 3.12584 D29 3.12942 0.00002 0.00000 -0.00002 -0.00002 3.12939 D30 -0.00448 0.00000 0.00000 -0.00003 -0.00003 -0.00451 D31 -0.00120 0.00004 0.00000 -0.00035 -0.00035 -0.00155 D32 -3.13762 -0.00002 0.00000 -0.00032 -0.00032 -3.13794 D33 3.13301 0.00005 0.00000 -0.00035 -0.00035 3.13266 D34 -0.00342 -0.00001 0.00000 -0.00032 -0.00032 -0.00374 D35 1.78359 -0.00004 0.00000 -0.00242 -0.00242 1.78117 D36 2.34578 0.00007 0.00000 -0.00146 -0.00146 2.34432 D37 -0.69854 0.00002 0.00000 0.00157 0.00157 -0.69697 D38 -2.87671 0.00000 0.00000 0.00201 0.00201 -2.87469 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.013698 0.001800 NO RMS Displacement 0.003716 0.001200 NO Predicted change in Energy=-4.322961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504970 -0.343659 -0.879969 2 6 0 0.756049 0.997440 -0.359712 3 1 0 1.255217 -2.393898 -0.912749 4 6 0 1.451754 -1.396288 -0.521125 5 6 0 1.917003 1.193561 0.502938 6 6 0 2.768778 0.181355 0.789591 7 6 0 2.527726 -1.145994 0.261872 8 1 0 2.074526 2.196995 0.899440 9 1 0 3.642953 0.327193 1.420375 10 1 0 3.238296 -1.930752 0.521855 11 8 0 -1.784324 1.109261 0.410791 12 16 0 -2.064503 -0.307423 0.260251 13 8 0 -1.813263 -1.399009 1.142598 14 6 0 -0.146040 2.008693 -0.550903 15 1 0 -0.893730 2.013739 -1.336517 16 1 0 -0.092139 2.941643 -0.002971 17 6 0 -0.652061 -0.648415 -1.556184 18 1 0 -1.220710 0.090294 -2.108812 19 1 0 -0.867670 -1.660271 -1.875491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460224 0.000000 3 H 2.183443 3.472202 0.000000 4 C 1.460546 2.497997 1.089597 0.000000 5 C 2.503860 1.459604 3.913054 2.823558 0.000000 6 C 2.861450 2.457228 3.438132 2.437516 1.353607 7 C 2.457455 2.849476 2.134545 1.354049 2.429941 8 H 3.476309 2.182379 5.003158 3.913762 1.090370 9 H 3.948235 3.457189 4.306865 3.397229 2.138034 10 H 3.457607 3.938657 2.491024 2.136632 3.392271 11 O 3.002983 2.657005 4.823141 4.197433 3.703434 12 S 2.811335 3.168996 4.092657 3.763009 4.261952 13 O 3.252499 3.821161 3.824895 3.664467 4.587535 14 C 2.462856 1.368558 4.634356 3.761346 2.455843 15 H 2.778871 2.169973 4.921871 4.218346 3.457818 16 H 3.452372 2.150956 5.577728 4.633544 2.710791 17 C 1.374360 2.474501 2.664287 2.461036 3.772658 18 H 2.162485 2.791028 3.705670 3.445684 4.228910 19 H 2.146782 3.463737 2.443712 2.698837 4.642810 6 7 8 9 10 6 C 0.000000 7 C 1.448601 0.000000 8 H 2.134680 3.433286 0.000000 9 H 1.087814 2.180857 2.495495 0.000000 10 H 2.180166 1.090113 4.305256 2.463615 0.000000 11 O 4.662107 4.868483 4.038895 5.575503 5.872030 12 S 4.886686 4.668165 4.879778 5.858641 5.551874 13 O 4.859760 4.436653 5.301442 5.729505 5.117258 14 C 3.692188 4.214460 2.658922 4.590191 5.303185 15 H 4.614318 4.923934 3.720703 5.570134 6.007179 16 H 4.053664 4.862366 2.462374 4.776210 5.925156 17 C 4.230050 3.696480 4.643353 5.315907 4.593203 18 H 4.932043 4.604273 4.934202 6.013859 5.557677 19 H 4.870113 4.044937 5.588851 5.929457 4.762288 11 12 13 14 15 11 O 0.000000 12 S 1.451950 0.000000 13 O 2.613006 1.425909 0.000000 14 C 2.101857 3.114942 4.154517 0.000000 15 H 2.159704 3.050930 4.317222 1.084553 0.000000 16 H 2.528301 3.809978 4.807895 1.083296 1.811601 17 C 2.870616 2.326091 3.032359 2.885632 2.682112 18 H 2.775671 2.546100 3.625026 2.694856 2.098331 19 H 3.706433 2.797141 3.173525 3.966935 3.713424 16 17 18 19 16 H 0.000000 17 C 3.951518 0.000000 18 H 3.720003 1.083721 0.000000 19 H 5.028457 1.082726 1.800987 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 -0.490097 -0.335700 0.880585 2 6 0 -0.762252 0.998222 0.352534 3 1 0 -1.216663 -2.393900 0.938373 4 6 0 -1.428929 -1.401775 0.541064 5 6 0 -1.935101 1.174277 -0.498273 6 6 0 -2.778571 0.150274 -0.767024 7 6 0 -2.516514 -1.169951 -0.231507 8 1 0 -2.108479 2.172623 -0.900954 9 1 0 -3.661468 0.281155 -1.388878 10 1 0 -3.221068 -1.964726 -0.477030 11 8 0 1.767753 1.132296 -0.447950 12 16 0 2.065648 -0.279883 -0.289310 13 8 0 1.816751 -1.381356 -1.159955 14 6 0 0.130450 2.021061 0.525262 15 1 0 0.886934 2.040888 1.302176 16 1 0 0.059754 2.948863 -0.029460 17 6 0 0.677936 -0.621939 1.545888 18 1 0 1.244442 0.127577 2.086026 19 1 0 0.908609 -1.628681 1.870782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577531 0.8106241 0.6888634 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620035796 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\endo_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001361 0.000397 0.000895 Ang= -0.19 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) = -0.540821360414E-02 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9998 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 -0.000030729 -0.000002430 0.000030787 2 6 0.000011020 0.000013844 -0.000002762 3 1 0.000000482 0.000000963 -0.000001441 4 6 -0.000000722 -0.000002974 0.000004537 5 6 -0.000004183 -0.000002229 0.000004792 6 6 0.000000834 -0.000002065 -0.000000185 7 6 0.000001954 0.000000991 -0.000000071 8 1 -0.000000451 0.000000176 0.000000607 9 1 0.000000170 -0.000000259 0.000000117 10 1 0.000000140 0.000000165 0.000000599 11 8 0.000051471 0.000020334 -0.000034381 12 16 0.000059638 -0.000029572 -0.000056671 13 8 -0.000001545 0.000005278 -0.000014931 14 6 -0.000033357 -0.000012126 0.000014420 15 1 -0.000003073 -0.000001924 0.000004652 16 1 -0.000004986 -0.000004222 0.000000371 17 6 0.000004688 0.000009144 -0.000011747 18 1 -0.000023375 -0.000004991 0.000028552 19 1 -0.000027976 0.000011897 0.000032756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059638 RMS 0.000018554 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 0.000272495 RMS 0.000056257 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 --- -0.05890 0.00512 0.00702 0.00848 0.01073 Eigenvalues --- 0.01494 0.01702 0.01945 0.02255 0.02307 Eigenvalues --- 0.02516 0.02635 0.02830 0.03040 0.03219 Eigenvalues --- 0.03421 0.06162 0.07227 0.08047 0.08549 Eigenvalues --- 0.09402 0.10327 0.10785 0.10939 0.11150 Eigenvalues --- 0.11250 0.13492 0.14780 0.14937 0.16458 Eigenvalues --- 0.18622 0.23145 0.25647 0.26249 0.26375 Eigenvalues --- 0.26830 0.27244 0.27476 0.27978 0.28049 Eigenvalues --- 0.30289 0.40186 0.41316 0.43649 0.45655 Eigenvalues --- 0.49247 0.58378 0.64388 0.68023 0.70857 Eigenvalues --- 0.82660 Eigenvectors required to have negative eigenvalues: R14 D18 D9 D21 D11 1 -0.72634 -0.30109 0.26016 -0.25810 0.19662 R15 R13 R3 A21 D3 1 -0.15342 0.15306 0.12128 -0.11958 -0.11848 RFO step: Lambda0=4.805840906D-07 Lambda=-5.74662701D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066121 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75942 -0.00004 0.00000 0.00017 0.00017 2.75959 R2 2.76003 0.00000 0.00000 0.00006 0.00006 2.76009 R3 2.59716 0.00001 0.00000 -0.00011 -0.00011 2.59706 R4 2.75825 -0.00001 0.00000 0.00008 0.00008 2.75833 R5 2.58620 -0.00005 0.00000 -0.00018 -0.00018 2.58602 R6 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R7 2.55878 0.00001 0.00000 -0.00004 -0.00004 2.55875 R8 2.55795 0.00001 0.00000 -0.00004 -0.00004 2.55790 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73746 0.00001 0.00000 0.00005 0.00005 2.73751 R11 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74379 0.00002 0.00000 -0.00019 -0.00019 2.74360 R14 3.97194 -0.00012 0.00000 0.00186 0.00186 3.97379 R15 4.08125 -0.00001 0.00000 0.00011 0.00011 4.08136 R16 2.69458 -0.00001 0.00000 -0.00005 -0.00005 2.69453 R17 2.04951 0.00000 0.00000 -0.00002 -0.00002 2.04949 R18 2.04713 0.00000 0.00000 -0.00003 -0.00003 2.04710 R19 2.04794 -0.00001 0.00000 0.00001 0.00001 2.04794 R20 2.04606 -0.00002 0.00000 -0.00003 -0.00003 2.04603 A1 2.05208 0.00001 0.00000 -0.00002 -0.00002 2.05206 A2 2.12200 -0.00006 0.00000 0.00007 0.00007 2.12207 A3 2.10227 0.00005 0.00000 -0.00003 -0.00003 2.10224 A4 2.06092 0.00002 0.00000 -0.00005 -0.00005 2.06088 A5 2.11242 -0.00013 0.00000 0.00002 0.00002 2.11243 A6 2.10315 0.00010 0.00000 0.00002 0.00002 2.10317 A7 2.04275 0.00001 0.00000 -0.00003 -0.00003 2.04272 A8 2.12230 -0.00001 0.00000 0.00003 0.00003 2.12232 A9 2.11813 0.00001 0.00000 0.00001 0.00001 2.11814 A10 2.12374 -0.00002 0.00000 0.00003 0.00003 2.12376 A11 2.04146 0.00001 0.00000 -0.00004 -0.00004 2.04142 A12 2.11794 0.00001 0.00000 0.00002 0.00002 2.11795 A13 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A14 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A15 2.05761 0.00000 0.00000 -0.00003 -0.00003 2.05758 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A18 2.05362 0.00000 0.00000 -0.00002 -0.00002 2.05360 A19 2.11823 -0.00016 0.00000 -0.00005 -0.00005 2.11818 A20 1.98703 -0.00011 0.00000 -0.00017 -0.00017 1.98686 A21 2.27678 0.00002 0.00000 0.00032 0.00032 2.27710 A22 1.70485 -0.00027 0.00000 -0.00054 -0.00054 1.70432 A23 2.16404 0.00002 0.00000 0.00011 0.00011 2.16415 A24 2.13283 0.00002 0.00000 0.00009 0.00009 2.13292 A25 1.74760 0.00019 0.00000 0.00057 0.00057 1.74818 A26 1.97869 -0.00003 0.00000 -0.00009 -0.00009 1.97860 A27 2.14301 0.00001 0.00000 0.00015 0.00015 2.14316 A28 2.11762 0.00002 0.00000 0.00021 0.00021 2.11783 A29 1.96292 -0.00001 0.00000 0.00008 0.00008 1.96300 D1 -0.02050 -0.00003 0.00000 0.00027 0.00027 -0.02024 D2 -3.03863 0.00000 0.00000 0.00037 0.00037 -3.03826 D3 2.99617 -0.00006 0.00000 0.00046 0.00046 2.99664 D4 -0.02196 -0.00003 0.00000 0.00057 0.00057 -0.02139 D5 3.13998 0.00000 0.00000 -0.00011 -0.00011 3.13987 D6 -0.00305 0.00001 0.00000 -0.00013 -0.00013 -0.00318 D7 0.12182 0.00004 0.00000 -0.00031 -0.00031 0.12151 D8 -3.02120 0.00005 0.00000 -0.00033 -0.00033 -3.02153 D9 0.47253 -0.00001 0.00000 -0.00118 -0.00118 0.47135 D10 -3.06080 0.00005 0.00000 0.00023 0.00023 -3.06057 D11 -2.79753 -0.00005 0.00000 -0.00097 -0.00097 -2.79850 D12 -0.04768 0.00002 0.00000 0.00043 0.00043 -0.04724 D13 0.03426 0.00003 0.00000 -0.00026 -0.00026 0.03400 D14 -3.11811 0.00002 0.00000 -0.00021 -0.00021 -3.11832 D15 3.05307 -0.00001 0.00000 -0.00036 -0.00036 3.05271 D16 -0.09929 -0.00002 0.00000 -0.00031 -0.00031 -0.09961 D17 1.03584 -0.00015 0.00000 -0.00027 -0.00027 1.03557 D18 -0.37706 -0.00002 0.00000 0.00101 0.00101 -0.37605 D19 2.90576 -0.00010 0.00000 0.00009 0.00009 2.90584 D20 -1.97932 -0.00011 0.00000 -0.00015 -0.00015 -1.97947 D21 2.89097 0.00001 0.00000 0.00112 0.00112 2.89210 D22 -0.10940 -0.00007 0.00000 0.00020 0.00020 -0.10920 D23 0.01475 0.00001 0.00000 -0.00004 -0.00004 0.01472 D24 -3.13224 0.00000 0.00000 -0.00004 -0.00004 -3.13228 D25 -3.12833 0.00002 0.00000 -0.00006 -0.00006 -3.12839 D26 0.00786 0.00001 0.00000 -0.00006 -0.00006 0.00780 D27 -0.02344 -0.00001 0.00000 0.00010 0.00010 -0.02334 D28 3.12584 -0.00001 0.00000 0.00008 0.00008 3.12592 D29 3.12939 0.00000 0.00000 0.00005 0.00005 3.12944 D30 -0.00451 0.00000 0.00000 0.00003 0.00003 -0.00448 D31 -0.00155 -0.00001 0.00000 0.00006 0.00006 -0.00149 D32 -3.13794 0.00000 0.00000 0.00006 0.00006 -3.13788 D33 3.13266 -0.00001 0.00000 0.00007 0.00007 3.13273 D34 -0.00374 0.00000 0.00000 0.00008 0.00008 -0.00366 D35 1.78117 0.00001 0.00000 0.00068 0.00068 1.78185 D36 2.34432 -0.00001 0.00000 0.00048 0.00048 2.34480 D37 -0.69697 -0.00001 0.00000 -0.00055 -0.00055 -0.69752 D38 -2.87469 0.00000 0.00000 -0.00064 -0.00064 -2.87534 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002724 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-4.703713D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504897 -0.343458 -0.879947 2 6 0 0.756225 0.997776 -0.359912 3 1 0 1.254647 -2.393897 -0.912088 4 6 0 1.451427 -1.396228 -0.520727 5 6 0 1.917349 1.193826 0.502600 6 6 0 2.768826 0.181483 0.789549 7 6 0 2.527416 -1.145991 0.262233 8 1 0 2.075165 2.197353 0.898755 9 1 0 3.643060 0.327257 1.420272 10 1 0 3.237758 -1.930854 0.522519 11 8 0 -1.784203 1.108362 0.411313 12 16 0 -2.064180 -0.308179 0.260006 13 8 0 -1.813189 -1.400451 1.141531 14 6 0 -0.145731 2.009031 -0.551047 15 1 0 -0.894200 2.013733 -1.335905 16 1 0 -0.091644 2.942102 -0.003371 17 6 0 -0.651931 -0.648118 -1.556440 18 1 0 -1.220899 0.090681 -2.108629 19 1 0 -0.867962 -1.659964 -1.875438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460312 0.000000 3 H 2.183451 3.472286 0.000000 4 C 1.460576 2.498083 1.089601 0.000000 5 C 2.503937 1.459647 3.913090 2.823589 0.000000 6 C 2.861495 2.457266 3.438152 2.437526 1.353585 7 C 2.457482 2.849547 2.134535 1.354030 2.429959 8 H 3.476383 2.182390 5.003196 3.913795 1.090372 9 H 3.948283 3.457234 4.306867 3.397224 2.138024 10 H 3.457640 3.938727 2.491031 2.136625 3.392272 11 O 3.002518 2.657215 4.822014 4.196543 3.703664 12 S 2.810853 3.169307 4.091288 3.762033 4.262328 13 O 3.252250 3.822003 3.823075 3.663446 4.588618 14 C 2.462864 1.368464 4.634348 3.761332 2.455815 15 H 2.778797 2.169938 4.921825 4.218330 3.457911 16 H 3.452412 2.150908 5.577737 4.633555 2.710817 17 C 1.374304 2.474581 2.664202 2.460993 3.772744 18 H 2.162523 2.791031 3.705829 3.445817 4.228953 19 H 2.146842 3.463868 2.443803 2.698956 4.642966 6 7 8 9 10 6 C 0.000000 7 C 1.448629 0.000000 8 H 2.134671 3.433312 0.000000 9 H 1.087818 2.180866 2.495502 0.000000 10 H 2.180177 1.090113 4.305261 2.463594 0.000000 11 O 4.661785 4.867688 4.039582 5.575241 5.871056 12 S 4.886526 4.667407 4.880560 5.858548 5.550904 13 O 4.860171 4.436075 5.303058 5.730037 5.116304 14 C 3.692123 4.214416 2.658903 4.590142 5.303135 15 H 4.614374 4.923956 3.720826 5.570228 6.007211 16 H 4.053644 4.862358 2.462427 4.776211 5.925132 17 C 4.230068 3.696444 4.643461 5.315931 4.593165 18 H 4.932097 4.604368 4.934213 6.013918 5.557803 19 H 4.870247 4.045046 5.589010 5.929593 4.762407 11 12 13 14 15 11 O 0.000000 12 S 1.451850 0.000000 13 O 2.613082 1.425882 0.000000 14 C 2.102839 3.115721 4.155695 0.000000 15 H 2.159762 3.050748 4.317276 1.084541 0.000000 16 H 2.529688 3.811114 4.809603 1.083280 1.811521 17 C 2.870420 2.325829 3.032090 2.885740 2.681935 18 H 2.775445 2.545712 3.624613 2.694831 2.098085 19 H 3.705719 2.796137 3.172207 3.967008 3.713197 16 17 18 19 16 H 0.000000 17 C 3.951660 0.000000 18 H 3.719936 1.083726 0.000000 19 H 5.028550 1.082710 1.801027 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 -0.489671 -0.335206 0.880639 2 6 0 -0.762805 0.998524 0.352365 3 1 0 -1.214705 -2.393949 0.938607 4 6 0 -1.427756 -1.402015 0.541233 5 6 0 -1.936010 1.173613 -0.498226 6 6 0 -2.778702 0.148954 -0.766809 7 6 0 -2.515563 -1.171072 -0.231255 8 1 0 -2.110227 2.171819 -0.900895 9 1 0 -3.661795 0.279105 -1.388543 10 1 0 -3.219522 -1.966393 -0.476716 11 8 0 1.767099 1.132340 -0.449177 12 16 0 2.065528 -0.279484 -0.289297 13 8 0 1.817346 -1.382070 -1.158693 14 6 0 0.129269 2.021873 0.524567 15 1 0 0.886608 2.042016 1.300622 16 1 0 0.057858 2.949561 -0.030222 17 6 0 0.678383 -0.620523 1.546187 18 1 0 1.244889 0.129560 2.085546 19 1 0 0.910018 -1.627021 1.871102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575751 0.8107470 0.6888530 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0625093528 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\endo_TS_ts_PM6_opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 -0.000033 -0.000189 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825181105E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9998 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 -0.000007426 -0.000001509 -0.000001465 2 6 0.000001812 0.000003183 -0.000001094 3 1 0.000000414 0.000000219 -0.000000558 4 6 0.000001449 -0.000000838 0.000000355 5 6 -0.000000256 -0.000000239 0.000000883 6 6 0.000000642 0.000000954 -0.000000738 7 6 -0.000001066 -0.000000702 0.000000152 8 1 -0.000000585 -0.000000325 0.000001046 9 1 -0.000000147 0.000000021 0.000000109 10 1 0.000000181 0.000000054 -0.000000335 11 8 0.000006666 0.000003568 -0.000007542 12 16 0.000005175 -0.000002740 -0.000002789 13 8 0.000001400 0.000001586 -0.000003038 14 6 -0.000008075 -0.000006650 0.000004253 15 1 0.000002136 0.000001093 -0.000001527 16 1 0.000000153 -0.000000487 0.000000989 17 6 -0.000000474 0.000001718 0.000006963 18 1 -0.000000644 -0.000001365 0.000002038 19 1 -0.000001353 0.000002461 0.000002297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008075 RMS 0.000002846 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 0.000026557 RMS 0.000005939 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 --- -0.04933 0.00567 0.00708 0.00850 0.01074 Eigenvalues --- 0.01497 0.01748 0.01957 0.02265 0.02307 Eigenvalues --- 0.02590 0.02718 0.02904 0.03042 0.03246 Eigenvalues --- 0.03419 0.06162 0.07208 0.08040 0.08549 Eigenvalues --- 0.09397 0.10327 0.10785 0.10939 0.11150 Eigenvalues --- 0.11250 0.13492 0.14779 0.14934 0.16458 Eigenvalues --- 0.18621 0.23063 0.25537 0.26249 0.26360 Eigenvalues --- 0.26824 0.27244 0.27471 0.27975 0.28049 Eigenvalues --- 0.30115 0.40185 0.41307 0.43579 0.45651 Eigenvalues --- 0.49215 0.58284 0.64388 0.68025 0.70851 Eigenvalues --- 0.82565 Eigenvectors required to have negative eigenvalues: R14 D18 D9 D21 D11 1 -0.72293 -0.29925 0.27105 -0.25454 0.20930 R15 R13 A21 R3 D12 1 -0.16346 0.15350 -0.12709 0.12287 -0.11130 RFO step: Lambda0=9.391728915D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013047 RMS(Int)= 0.00000001 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 2.75959 0.00000 0.00000 0.00004 0.00004 2.75963 R2 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R3 2.59706 0.00000 0.00000 -0.00004 -0.00004 2.59701 R4 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R5 2.58602 -0.00001 0.00000 -0.00004 -0.00004 2.58598 R6 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R7 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R8 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74360 0.00000 0.00000 -0.00005 -0.00005 2.74355 R14 3.97379 -0.00002 0.00000 0.00035 0.00035 3.97414 R15 4.08136 0.00000 0.00000 0.00015 0.00015 4.08151 R16 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R17 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04602 A1 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A2 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A3 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A4 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A5 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A6 2.10317 0.00001 0.00000 0.00000 0.00000 2.10317 A7 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A8 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A9 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A10 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A12 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A19 2.11818 -0.00002 0.00000 0.00000 0.00000 2.11818 A20 1.98686 -0.00001 0.00000 0.00011 0.00011 1.98697 A21 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A22 1.70432 -0.00003 0.00000 -0.00004 -0.00004 1.70427 A23 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A24 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A25 1.74818 0.00002 0.00000 0.00002 0.00002 1.74819 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A27 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A28 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A29 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 D1 -0.02024 0.00000 0.00000 -0.00016 -0.00016 -0.02039 D2 -3.03826 0.00000 0.00000 -0.00016 -0.00016 -3.03843 D3 2.99664 -0.00001 0.00000 -0.00012 -0.00012 2.99651 D4 -0.02139 0.00000 0.00000 -0.00013 -0.00013 -0.02152 D5 3.13987 0.00000 0.00000 0.00012 0.00012 3.13999 D6 -0.00318 0.00000 0.00000 0.00011 0.00011 -0.00307 D7 0.12151 0.00000 0.00000 0.00008 0.00008 0.12159 D8 -3.02153 0.00001 0.00000 0.00007 0.00007 -3.02146 D9 0.47135 0.00000 0.00000 -0.00017 -0.00017 0.47118 D10 -3.06057 0.00000 0.00000 0.00004 0.00004 -3.06053 D11 -2.79850 0.00000 0.00000 -0.00013 -0.00013 -2.79863 D12 -0.04724 0.00000 0.00000 0.00008 0.00008 -0.04716 D13 0.03400 0.00000 0.00000 0.00011 0.00011 0.03411 D14 -3.11832 0.00000 0.00000 0.00013 0.00013 -3.11819 D15 3.05271 0.00000 0.00000 0.00012 0.00012 3.05283 D16 -0.09961 0.00000 0.00000 0.00013 0.00013 -0.09948 D17 1.03557 -0.00001 0.00000 0.00004 0.00004 1.03561 D18 -0.37605 -0.00001 0.00000 0.00016 0.00016 -0.37589 D19 2.90584 -0.00001 0.00000 0.00004 0.00004 2.90588 D20 -1.97947 -0.00001 0.00000 0.00004 0.00004 -1.97944 D21 2.89210 0.00000 0.00000 0.00015 0.00015 2.89225 D22 -0.10920 -0.00001 0.00000 0.00003 0.00003 -0.10917 D23 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D24 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D25 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D26 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00779 D27 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02335 D28 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D29 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D30 -0.00448 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D31 -0.00149 0.00000 0.00000 -0.00005 -0.00005 -0.00154 D32 -3.13788 0.00000 0.00000 -0.00006 -0.00006 -3.13794 D33 3.13273 0.00000 0.00000 -0.00006 -0.00006 3.13267 D34 -0.00366 0.00000 0.00000 -0.00007 -0.00007 -0.00373 D35 1.78185 0.00000 0.00000 -0.00027 -0.00027 1.78158 D36 2.34480 0.00000 0.00000 -0.00026 -0.00026 2.34455 D37 -0.69752 0.00000 0.00000 0.00020 0.00020 -0.69732 D38 -2.87534 0.00000 0.00000 0.00020 0.00020 -2.87513 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy= 6.729424D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4606 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3685 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R7 R(4,7) 1.354 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4486 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4519 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1028 -DE/DX = 0.0 ! ! R15 R(11,15) 2.1598 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5742 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.5856 -DE/DX = 0.0 ! ! A3 A(4,1,17) 120.4496 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.0795 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.0335 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.5029 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.0393 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.6001 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.3606 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.6828 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.9645 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.3498 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.2219 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.8863 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.8904 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.8149 -DE/DX = 0.0 ! ! A17 A(4,7,10) 121.5219 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.6625 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3629 -DE/DX = 0.0 ! ! A20 A(12,11,15) 113.8386 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4683 -DE/DX = 0.0 ! ! A22 A(2,14,11) 97.6501 -DE/DX = 0.0 ! ! A23 A(2,14,15) 123.9965 -DE/DX = 0.0 ! ! A24 A(2,14,16) 122.2072 -DE/DX = 0.0 ! ! A25 A(11,14,16) 100.1631 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3654 -DE/DX = 0.0 ! ! A27 A(1,17,18) 122.7938 -DE/DX = 0.0 ! ! A28 A(1,17,19) 121.3428 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4716 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -1.1594 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -174.0796 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 171.6946 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -1.2256 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9013 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.182 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 6.9622 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) -173.1211 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 27.0063 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) -175.3579 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -160.3425 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -2.7067 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 1.948 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -178.6665 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 174.9073 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -5.7072 -DE/DX = 0.0 ! ! D17 D(1,2,14,11) 59.3339 -DE/DX = 0.0 ! ! D18 D(1,2,14,15) -21.5458 -DE/DX = 0.0 ! ! D19 D(1,2,14,16) 166.4926 -DE/DX = 0.0 ! ! D20 D(5,2,14,11) -113.4153 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) 165.7049 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) -6.2566 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 0.8433 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -179.4662 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.2436 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.4469 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -1.3375 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 179.102 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.3038 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.2567 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) -0.0853 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.7875 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.4924 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) -0.2097 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.0926 -DE/DX = 0.0 ! ! D36 D(15,11,12,13) 134.3472 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -39.9651 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) -164.7446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504897 -0.343458 -0.879947 2 6 0 0.756225 0.997776 -0.359912 3 1 0 1.254647 -2.393897 -0.912088 4 6 0 1.451427 -1.396228 -0.520727 5 6 0 1.917349 1.193826 0.502600 6 6 0 2.768826 0.181483 0.789549 7 6 0 2.527416 -1.145991 0.262233 8 1 0 2.075165 2.197353 0.898755 9 1 0 3.643060 0.327257 1.420272 10 1 0 3.237758 -1.930854 0.522519 11 8 0 -1.784203 1.108362 0.411313 12 16 0 -2.064180 -0.308179 0.260006 13 8 0 -1.813189 -1.400451 1.141531 14 6 0 -0.145731 2.009031 -0.551047 15 1 0 -0.894200 2.013733 -1.335905 16 1 0 -0.091644 2.942102 -0.003371 17 6 0 -0.651931 -0.648118 -1.556440 18 1 0 -1.220899 0.090681 -2.108629 19 1 0 -0.867962 -1.659964 -1.875438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460312 0.000000 3 H 2.183451 3.472286 0.000000 4 C 1.460576 2.498083 1.089601 0.000000 5 C 2.503937 1.459647 3.913090 2.823589 0.000000 6 C 2.861495 2.457266 3.438152 2.437526 1.353585 7 C 2.457482 2.849547 2.134535 1.354030 2.429959 8 H 3.476383 2.182390 5.003196 3.913795 1.090372 9 H 3.948283 3.457234 4.306867 3.397224 2.138024 10 H 3.457640 3.938727 2.491031 2.136625 3.392272 11 O 3.002518 2.657215 4.822014 4.196543 3.703664 12 S 2.810853 3.169307 4.091288 3.762033 4.262328 13 O 3.252250 3.822003 3.823075 3.663446 4.588618 14 C 2.462864 1.368464 4.634348 3.761332 2.455815 15 H 2.778797 2.169938 4.921825 4.218330 3.457911 16 H 3.452412 2.150908 5.577737 4.633555 2.710817 17 C 1.374304 2.474581 2.664202 2.460993 3.772744 18 H 2.162523 2.791031 3.705829 3.445817 4.228953 19 H 2.146842 3.463868 2.443803 2.698956 4.642966 6 7 8 9 10 6 C 0.000000 7 C 1.448629 0.000000 8 H 2.134671 3.433312 0.000000 9 H 1.087818 2.180866 2.495502 0.000000 10 H 2.180177 1.090113 4.305261 2.463594 0.000000 11 O 4.661785 4.867688 4.039582 5.575241 5.871056 12 S 4.886526 4.667407 4.880560 5.858548 5.550904 13 O 4.860171 4.436075 5.303058 5.730037 5.116304 14 C 3.692123 4.214416 2.658903 4.590142 5.303135 15 H 4.614374 4.923956 3.720826 5.570228 6.007211 16 H 4.053644 4.862358 2.462427 4.776211 5.925132 17 C 4.230068 3.696444 4.643461 5.315931 4.593165 18 H 4.932097 4.604368 4.934213 6.013918 5.557803 19 H 4.870247 4.045046 5.589010 5.929593 4.762407 11 12 13 14 15 11 O 0.000000 12 S 1.451850 0.000000 13 O 2.613082 1.425882 0.000000 14 C 2.102839 3.115721 4.155695 0.000000 15 H 2.159762 3.050748 4.317276 1.084541 0.000000 16 H 2.529688 3.811114 4.809603 1.083280 1.811521 17 C 2.870420 2.325829 3.032090 2.885740 2.681935 18 H 2.775445 2.545712 3.624613 2.694831 2.098085 19 H 3.705719 2.796137 3.172207 3.967008 3.713197 16 17 18 19 16 H 0.000000 17 C 3.951660 0.000000 18 H 3.719936 1.083726 0.000000 19 H 5.028550 1.082710 1.801027 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 -0.489671 -0.335206 0.880639 2 6 0 -0.762805 0.998524 0.352365 3 1 0 -1.214705 -2.393949 0.938607 4 6 0 -1.427756 -1.402015 0.541233 5 6 0 -1.936010 1.173613 -0.498226 6 6 0 -2.778702 0.148954 -0.766809 7 6 0 -2.515563 -1.171072 -0.231255 8 1 0 -2.110227 2.171819 -0.900895 9 1 0 -3.661795 0.279105 -1.388543 10 1 0 -3.219522 -1.966393 -0.476716 11 8 0 1.767099 1.132340 -0.449177 12 16 0 2.065528 -0.279484 -0.289297 13 8 0 1.817346 -1.382070 -1.158693 14 6 0 0.129269 2.021873 0.524567 15 1 0 0.886608 2.042016 1.300622 16 1 0 0.057858 2.949561 -0.030222 17 6 0 0.678383 -0.620523 1.546187 18 1 0 1.244889 0.129560 2.085546 19 1 0 0.910018 -1.627021 1.871102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575751 0.8107470 0.6888530 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.808426 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141946 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209066 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 4.058287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846396 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857453 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645456 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808457 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 6.621911 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101430 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848868 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852584 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529647 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826677 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 0.826406 Mulliken charges: 1 1 C 0.191574 2 C -0.141946 3 H 0.161787 4 C -0.243028 5 C -0.079265 6 C -0.209066 7 C -0.058287 8 H 0.143515 9 H 0.153604 10 H 0.142547 11 O -0.645456 12 S 1.191543 13 O -0.621911 14 C -0.101430 15 H 0.151132 16 H 0.147416 17 C -0.529647 18 H 0.173323 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191574 2 C -0.141946 4 C -0.081241 5 C 0.064250 6 C -0.055462 7 C 0.084260 11 O -0.645456 12 S 1.191543 13 O -0.621911 14 C 0.197118 17 C -0.182730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4341 Y= 1.3982 Z= 2.4962 Tot= 2.8938 N-N= 3.410625093528D+02 E-N=-6.107052393705D+02 KE=-3.438848863254D+01 1|1| IMPERIAL COLLEGE-CHWS-268|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,0.504897044,-0.3434579915,-0.8 799474695|C,0.7562251999,0.9977760469,-0.3599116856|H,1.2546469597,-2. 3938968787,-0.9120876461|C,1.4514272318,-1.3962275222,-0.520726824|C,1 .9173487288,1.1938260832,0.502599611|C,2.768826098,0.1814831627,0.7895 489457|C,2.5274158734,-1.1459906339,0.2622333578|H,2.0751650314,2.1973 525509,0.8987546921|H,3.6430603428,0.3272572524,1.4202719371|H,3.23775 82278,-1.9308543635,0.5225194639|O,-1.7842031445,1.1083617945,0.411313 2161|S,-2.0641801904,-0.308179208,0.260006438|O,-1.8131887717,-1.40045 08715,1.1415307545|C,-0.1457310084,2.0090312519,-0.551046517|H,-0.8941 995262,2.0137325569,-1.3359045504|H,-0.091644474,2.9421018686,-0.00337 10461|C,-0.651930965,-0.6481176564,-1.5564396906|H,-1.2208985386,0.090 6812212,-2.1086290865|H,-0.8679621188,-1.6599636638,-1.8754379006||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.630e-009|RMSF=2.8 46e-006|Dipole=0.1756926,0.5438312,-0.9846868|PG=C01 [X(C8H8O2S1)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:24:45 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\endo_TS_ts_PM6_opt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.504897044,-0.3434579915,-0.8799474695 C,0,0.7562251999,0.9977760469,-0.3599116856 H,0,1.2546469597,-2.3938968787,-0.9120876461 C,0,1.4514272318,-1.3962275222,-0.520726824 C,0,1.9173487288,1.1938260832,0.502599611 C,0,2.768826098,0.1814831627,0.7895489457 C,0,2.5274158734,-1.1459906339,0.2622333578 H,0,2.0751650314,2.1973525509,0.8987546921 H,0,3.6430603428,0.3272572524,1.4202719371 H,0,3.2377582278,-1.9308543635,0.5225194639 O,0,-1.7842031445,1.1083617945,0.4113132161 S,0,-2.0641801904,-0.308179208,0.260006438 O,0,-1.8131887717,-1.4004508715,1.1415307545 C,0,-0.1457310084,2.0090312519,-0.551046517 H,0,-0.8941995262,2.0137325569,-1.3359045504 H,0,-0.091644474,2.9421018686,-0.0033710461 C,0,-0.651930965,-0.6481176564,-1.5564396906 H,0,-1.2208985386,0.0906812212,-2.1086290865 H,0,-0.8679621188,-1.6599636638,-1.8754379006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4606 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3685 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.354 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4486 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4519 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1028 calculate D2E/DX2 analytically ! ! R15 R(11,15) 2.1598 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.5742 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.5856 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 120.4496 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.0795 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.0335 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.5029 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.0393 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.6001 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.3606 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 121.6828 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.9645 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.3498 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.2219 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 121.8863 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.8904 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.8149 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.5219 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.6625 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3629 calculate D2E/DX2 analytically ! ! A20 A(12,11,15) 113.8386 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.4683 calculate D2E/DX2 analytically ! ! A22 A(2,14,11) 97.6501 calculate D2E/DX2 analytically ! ! A23 A(2,14,15) 123.9965 calculate D2E/DX2 analytically ! ! A24 A(2,14,16) 122.2072 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 100.1631 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3654 calculate D2E/DX2 analytically ! ! A27 A(1,17,18) 122.7938 calculate D2E/DX2 analytically ! ! A28 A(1,17,19) 121.3428 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4716 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -1.1594 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -174.0796 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) 171.6946 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -1.2256 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.9013 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.182 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 6.9622 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) -173.1211 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 27.0063 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) -175.3579 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -160.3425 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -2.7067 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 1.948 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -178.6665 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 174.9073 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -5.7072 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,11) 59.3339 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,15) -21.5458 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,16) 166.4926 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,11) -113.4153 calculate D2E/DX2 analytically ! ! D21 D(5,2,14,15) 165.7049 calculate D2E/DX2 analytically ! ! D22 D(5,2,14,16) -6.2566 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) 0.8433 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) -179.4662 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.2436 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.4469 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -1.3375 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.102 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.3038 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.2567 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) -0.0853 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.7875 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.4924 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) -0.2097 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 102.0926 calculate D2E/DX2 analytically ! ! D36 D(15,11,12,13) 134.3472 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,2) -39.9651 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) -164.7446 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 0.504897 -0.343458 -0.879947 2 6 0 0.756225 0.997776 -0.359912 3 1 0 1.254647 -2.393897 -0.912088 4 6 0 1.451427 -1.396228 -0.520727 5 6 0 1.917349 1.193826 0.502600 6 6 0 2.768826 0.181483 0.789549 7 6 0 2.527416 -1.145991 0.262233 8 1 0 2.075165 2.197353 0.898755 9 1 0 3.643060 0.327257 1.420272 10 1 0 3.237758 -1.930854 0.522519 11 8 0 -1.784203 1.108362 0.411313 12 16 0 -2.064180 -0.308179 0.260006 13 8 0 -1.813189 -1.400451 1.141531 14 6 0 -0.145731 2.009031 -0.551047 15 1 0 -0.894200 2.013733 -1.335905 16 1 0 -0.091644 2.942102 -0.003371 17 6 0 -0.651931 -0.648118 -1.556440 18 1 0 -1.220899 0.090681 -2.108629 19 1 0 -0.867962 -1.659964 -1.875438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460312 0.000000 3 H 2.183451 3.472286 0.000000 4 C 1.460576 2.498083 1.089601 0.000000 5 C 2.503937 1.459647 3.913090 2.823589 0.000000 6 C 2.861495 2.457266 3.438152 2.437526 1.353585 7 C 2.457482 2.849547 2.134535 1.354030 2.429959 8 H 3.476383 2.182390 5.003196 3.913795 1.090372 9 H 3.948283 3.457234 4.306867 3.397224 2.138024 10 H 3.457640 3.938727 2.491031 2.136625 3.392272 11 O 3.002518 2.657215 4.822014 4.196543 3.703664 12 S 2.810853 3.169307 4.091288 3.762033 4.262328 13 O 3.252250 3.822003 3.823075 3.663446 4.588618 14 C 2.462864 1.368464 4.634348 3.761332 2.455815 15 H 2.778797 2.169938 4.921825 4.218330 3.457911 16 H 3.452412 2.150908 5.577737 4.633555 2.710817 17 C 1.374304 2.474581 2.664202 2.460993 3.772744 18 H 2.162523 2.791031 3.705829 3.445817 4.228953 19 H 2.146842 3.463868 2.443803 2.698956 4.642966 6 7 8 9 10 6 C 0.000000 7 C 1.448629 0.000000 8 H 2.134671 3.433312 0.000000 9 H 1.087818 2.180866 2.495502 0.000000 10 H 2.180177 1.090113 4.305261 2.463594 0.000000 11 O 4.661785 4.867688 4.039582 5.575241 5.871056 12 S 4.886526 4.667407 4.880560 5.858548 5.550904 13 O 4.860171 4.436075 5.303058 5.730037 5.116304 14 C 3.692123 4.214416 2.658903 4.590142 5.303135 15 H 4.614374 4.923956 3.720826 5.570228 6.007211 16 H 4.053644 4.862358 2.462427 4.776211 5.925132 17 C 4.230068 3.696444 4.643461 5.315931 4.593165 18 H 4.932097 4.604368 4.934213 6.013918 5.557803 19 H 4.870247 4.045046 5.589010 5.929593 4.762407 11 12 13 14 15 11 O 0.000000 12 S 1.451850 0.000000 13 O 2.613082 1.425882 0.000000 14 C 2.102839 3.115721 4.155695 0.000000 15 H 2.159762 3.050748 4.317276 1.084541 0.000000 16 H 2.529688 3.811114 4.809603 1.083280 1.811521 17 C 2.870420 2.325829 3.032090 2.885740 2.681935 18 H 2.775445 2.545712 3.624613 2.694831 2.098085 19 H 3.705719 2.796137 3.172207 3.967008 3.713197 16 17 18 19 16 H 0.000000 17 C 3.951660 0.000000 18 H 3.719936 1.083726 0.000000 19 H 5.028550 1.082710 1.801027 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 -0.489671 -0.335206 0.880639 2 6 0 -0.762805 0.998524 0.352365 3 1 0 -1.214705 -2.393949 0.938607 4 6 0 -1.427756 -1.402015 0.541233 5 6 0 -1.936010 1.173613 -0.498226 6 6 0 -2.778702 0.148954 -0.766809 7 6 0 -2.515563 -1.171072 -0.231255 8 1 0 -2.110227 2.171819 -0.900895 9 1 0 -3.661795 0.279105 -1.388543 10 1 0 -3.219522 -1.966393 -0.476716 11 8 0 1.767099 1.132340 -0.449177 12 16 0 2.065528 -0.279484 -0.289297 13 8 0 1.817346 -1.382070 -1.158693 14 6 0 0.129269 2.021873 0.524567 15 1 0 0.886608 2.042016 1.300622 16 1 0 0.057858 2.949561 -0.030222 17 6 0 0.678383 -0.620523 1.546187 18 1 0 1.244889 0.129560 2.085546 19 1 0 0.910018 -1.627021 1.871102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575751 0.8107470 0.6888530 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0625093528 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\endo_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) = -0.540825181116E-02 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.808426 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141946 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.838213 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209066 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 4.058287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846396 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857453 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645456 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808457 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 6.621911 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101430 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848868 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852584 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529647 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826677 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 0.826406 Mulliken charges: 1 1 C 0.191574 2 C -0.141946 3 H 0.161787 4 C -0.243028 5 C -0.079265 6 C -0.209066 7 C -0.058287 8 H 0.143515 9 H 0.153604 10 H 0.142547 11 O -0.645456 12 S 1.191543 13 O -0.621911 14 C -0.101430 15 H 0.151132 16 H 0.147416 17 C -0.529647 18 H 0.173323 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191574 2 C -0.141946 4 C -0.081241 5 C 0.064250 6 C -0.055462 7 C 0.084260 11 O -0.645456 12 S 1.191543 13 O -0.621911 14 C 0.197118 17 C -0.182730 APT charges: 1 1 C 0.421839 2 C -0.389372 3 H 0.181021 4 C -0.377319 5 C 0.002310 6 C -0.388890 7 C 0.092237 8 H 0.161265 9 H 0.194635 10 H 0.172866 11 O -0.518859 12 S 1.084093 13 O -0.584884 14 C 0.035527 15 H 0.133628 16 H 0.187656 17 C -0.820326 18 H 0.186400 19 H 0.226162 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.421839 2 C -0.389372 4 C -0.196298 5 C 0.163575 6 C -0.194255 7 C 0.265103 11 O -0.518859 12 S 1.084093 13 O -0.584884 14 C 0.356811 17 C -0.407763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4341 Y= 1.3982 Z= 2.4962 Tot= 2.8938 N-N= 3.410625093528D+02 E-N=-6.107052393641D+02 KE=-3.438848863223D+01 Exact polarizability: 132.281 0.506 127.164 18.896 -2.747 59.993 Approx polarizability: 99.489 5.263 124.275 19.019 1.580 50.909 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 --- -333.8380 -1.0610 -0.3768 -0.0119 1.1308 1.1571 Low frequencies --- 2.1371 63.4926 84.1450 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2486207 16.0715143 44.7136854 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 -- -333.8380 63.4926 84.1450 Red. masses -- 7.0658 7.4403 5.2904 Frc consts -- 0.4640 0.0177 0.0221 IR Inten -- 32.7292 1.6163 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 2 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 3 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 4 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 8 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 9 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 10 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 11 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 12 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 13 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 14 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 16 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 17 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1693 176.8101 224.0343 Red. masses -- 6.5581 8.9250 4.8686 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6463 1.3586 19.2567 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 2 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 4 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 5 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 8 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 9 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 10 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 11 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 12 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 16 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 17 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 18 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7200 295.2044 304.7609 Red. masses -- 3.9088 14.1833 9.0913 Frc consts -- 0.1357 0.7282 0.4975 IR Inten -- 0.1960 60.2058 71.0522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 2 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 3 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 4 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 7 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 8 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 9 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 10 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 11 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 12 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 -0.01 -0.18 13 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 14 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 15 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 16 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 17 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.8067 420.3251 434.7481 Red. masses -- 2.7522 2.6374 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3048 2.7086 9.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 2 6 0.05 0.01 0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 3 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 4 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 8 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 9 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 10 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 11 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 12 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 16 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 17 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0726 490.1123 558.0317 Red. masses -- 2.8211 4.8933 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1155 0.6703 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 2 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 3 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 4 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 9 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 10 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 12 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 16 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9580 711.1046 747.8409 Red. masses -- 1.1934 2.2585 1.1284 Frc consts -- 0.3475 0.6729 0.3718 IR Inten -- 23.6339 0.2172 5.8762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 2 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 3 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 4 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 8 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 9 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 10 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 11 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 16 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 17 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.6003 821.9280 853.9958 Red. masses -- 1.2638 5.8133 2.9229 Frc consts -- 0.4917 2.3139 1.2560 IR Inten -- 41.4769 3.1827 32.7679 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 2 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 3 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 4 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 9 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 10 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 15 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 16 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0470 898.2472 948.7440 Red. masses -- 2.8914 1.9680 1.5130 Frc consts -- 1.3617 0.9355 0.8024 IR Inten -- 59.8496 43.4870 4.0226 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 2 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 3 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.04 -0.11 4 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 0.03 -0.04 0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 0.05 -0.02 0.00 7 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 8 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 0.16 -0.09 -0.12 9 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 10 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 11 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 12 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 14 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 15 1 0.01 0.10 0.04 -0.10 0.00 0.11 -0.22 -0.48 0.12 16 1 -0.08 0.16 0.16 -0.01 0.13 0.15 0.32 0.21 0.22 17 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 -0.34 0.27 -0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.07 0.16 25 26 27 A A A Frequencies -- 959.0016 962.0475 985.2742 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9142 2.9368 2.9926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 2 6 0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 3 1 -0.06 0.16 0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 4 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 7 6 0.00 -0.01 0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 8 1 -0.23 0.09 0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 9 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 10 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 11 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 15 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 16 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 17 6 -0.03 -0.12 -0.02 0.00 0.03 0.01 -0.01 -0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4603 1054.8044 1106.2058 Red. masses -- 1.3557 1.2913 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2393 6.1880 5.2011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 3 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 4 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 8 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 9 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 10 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 11 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 15 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 16 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 31 32 33 A A A Frequencies -- 1167.2190 1185.7128 1194.5110 Red. masses -- 1.3588 13.4929 1.0618 Frc consts -- 1.0907 11.1767 0.8926 IR Inten -- 6.2816 185.4047 2.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 3 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 4 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 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 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 10 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 11 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 12 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 16 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7833 1307.3470 1322.7588 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4713 20.4058 25.6561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 2 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 3 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 4 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 8 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 10 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 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 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 16 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2701 1382.5845 1446.7544 Red. masses -- 1.8928 1.9373 6.5340 Frc consts -- 2.0604 2.1819 8.0579 IR Inten -- 5.7081 10.9970 22.7727 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 2 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 3 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 4 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 5 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 7 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 8 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 9 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 10 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 11 8 0.00 0.00 0.00 0.00 0.01 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 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 15 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 16 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 17 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1434 1650.0429 1661.7961 Red. masses -- 8.4120 9.6649 9.8387 Frc consts -- 12.2968 15.5038 16.0082 IR Inten -- 116.2038 76.2047 9.7729 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 3 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 4 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 7 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 8 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 9 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 10 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 15 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 16 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 17 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5273 2708.0546 2717.0870 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0519 4.7360 4.7625 IR Inten -- 37.1801 39.7801 50.7820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 4 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 9 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 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 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 15 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 16 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 17 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2746 2747.3624 2756.1449 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8419 53.2099 80.5566 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 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 4 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 10 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 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 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7704 2765.5171 2775.8881 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7821 IR Inten -- 212.2534 203.3056 125.3222 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 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 4 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 9 1 0.22 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 10 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 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 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.38 0.01 0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 16 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - 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 -- 1088.783972226.022632619.92194 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03326 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65758 0.81075 0.68885 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.6 (Joules/Mol) 82.82973 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.07 165.70 254.39 322.34 (Kelvin) 349.22 424.73 438.48 501.85 604.75 625.50 644.68 705.16 802.88 1011.40 1023.12 1075.97 1169.15 1182.57 1228.71 1286.33 1292.38 1365.03 1379.79 1384.17 1417.59 1492.67 1517.63 1591.58 1679.37 1705.97 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.55 2266.28 2374.04 2390.95 2497.03 3896.28 3909.28 3948.39 3952.84 3965.47 3973.57 3978.96 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720352D-44 -44.142455 -101.641760 Total V=0 0.373327D+17 16.572089 38.158646 Vib (Bot) 0.932834D-58 -58.030196 -133.619464 Vib (Bot) 1 0.325103D+01 0.512021 1.178973 Vib (Bot) 2 0.244587D+01 0.388434 0.894403 Vib (Bot) 3 0.177636D+01 0.249530 0.574565 Vib (Bot) 4 0.113721D+01 0.055840 0.128577 Vib (Bot) 5 0.881412D+00 -0.054821 -0.126230 Vib (Bot) 6 0.806842D+00 -0.093212 -0.214627 Vib (Bot) 7 0.645949D+00 -0.189802 -0.437035 Vib (Bot) 8 0.622338D+00 -0.205974 -0.474273 Vib (Bot) 9 0.529354D+00 -0.276254 -0.636098 Vib (Bot) 10 0.417643D+00 -0.379195 -0.873129 Vib (Bot) 11 0.399292D+00 -0.398709 -0.918062 Vib (Bot) 12 0.383320D+00 -0.416438 -0.958885 Vib (Bot) 13 0.338269D+00 -0.470738 -1.083914 Vib (Bot) 14 0.279053D+00 -0.554314 -1.276355 Vib (V=0) 0.483447D+03 2.684349 6.180942 Vib (V=0) 1 0.378926D+01 0.578554 1.332170 Vib (V=0) 2 0.299646D+01 0.476608 1.097431 Vib (V=0) 3 0.234538D+01 0.370214 0.852449 Vib (V=0) 4 0.174227D+01 0.241116 0.555191 Vib (V=0) 5 0.151335D+01 0.179941 0.414329 Vib (V=0) 6 0.144921D+01 0.161130 0.371017 Vib (V=0) 7 0.131685D+01 0.119538 0.275245 Vib (V=0) 8 0.129831D+01 0.113379 0.261066 Vib (V=0) 9 0.122816D+01 0.089255 0.205516 Vib (V=0) 10 0.115148D+01 0.061256 0.141048 Vib (V=0) 11 0.113987D+01 0.056855 0.130915 Vib (V=0) 12 0.113003D+01 0.053089 0.122242 Vib (V=0) 13 0.110368D+01 0.042842 0.098647 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902041D+06 5.955226 13.712415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007425 -0.000001509 -0.000001464 2 6 0.000001812 0.000003182 -0.000001093 3 1 0.000000414 0.000000219 -0.000000558 4 6 0.000001448 -0.000000837 0.000000354 5 6 -0.000000257 -0.000000239 0.000000882 6 6 0.000000642 0.000000953 -0.000000738 7 6 -0.000001065 -0.000000701 0.000000152 8 1 -0.000000586 -0.000000325 0.000001047 9 1 -0.000000147 0.000000021 0.000000110 10 1 0.000000181 0.000000054 -0.000000335 11 8 0.000006667 0.000003568 -0.000007540 12 16 0.000005175 -0.000002738 -0.000002791 13 8 0.000001400 0.000001583 -0.000003039 14 6 -0.000008076 -0.000006650 0.000004253 15 1 0.000002136 0.000001093 -0.000001527 16 1 0.000000153 -0.000000487 0.000000989 17 6 -0.000000475 0.000001718 0.000006963 18 1 -0.000000645 -0.000001365 0.000002038 19 1 -0.000001353 0.000002461 0.000002297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008076 RMS 0.000002846 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 0.000026556 RMS 0.000005940 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 --- -0.03918 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24028 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40348 0.41843 0.44151 0.46898 Eigenvalues --- 0.49349 0.60789 0.64171 0.67695 0.70872 Eigenvalues --- 0.89988 Eigenvectors required to have negative eigenvalues: R14 D9 D18 D21 D11 1 -0.70896 0.30525 -0.29615 -0.25694 0.23899 R15 R13 A21 R3 D12 1 -0.17495 0.14849 -0.13241 0.12595 -0.11694 Angle between quadratic step and forces= 90.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014950 RMS(Int)= 0.00000001 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 2.75959 0.00000 0.00000 0.00004 0.00004 2.75963 R2 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R3 2.59706 0.00000 0.00000 -0.00005 -0.00005 2.59701 R4 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R5 2.58602 -0.00001 0.00000 -0.00004 -0.00004 2.58598 R6 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R7 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R8 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.74360 0.00000 0.00000 -0.00005 -0.00005 2.74355 R14 3.97379 -0.00002 0.00000 0.00034 0.00034 3.97413 R15 4.08136 0.00000 0.00000 0.00017 0.00017 4.08153 R16 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 R17 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R18 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04603 0.00000 0.00000 -0.00001 -0.00001 2.04601 A1 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A2 2.12207 -0.00001 0.00000 0.00001 0.00001 2.12208 A3 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A4 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A5 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A6 2.10317 0.00001 0.00000 0.00000 0.00000 2.10318 A7 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A8 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A9 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A10 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A11 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A12 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A15 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A18 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A19 2.11818 -0.00002 0.00000 -0.00001 -0.00001 2.11817 A20 1.98686 -0.00001 0.00000 0.00012 0.00012 1.98698 A21 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A22 1.70432 -0.00003 0.00000 -0.00004 -0.00004 1.70428 A23 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A24 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A25 1.74818 0.00002 0.00000 0.00001 0.00001 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A28 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A29 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 D1 -0.02024 0.00000 0.00000 -0.00018 -0.00018 -0.02041 D2 -3.03826 0.00000 0.00000 -0.00018 -0.00018 -3.03844 D3 2.99664 -0.00001 0.00000 -0.00014 -0.00014 2.99649 D4 -0.02139 0.00000 0.00000 -0.00015 -0.00015 -0.02154 D5 3.13987 0.00000 0.00000 0.00013 0.00013 3.14000 D6 -0.00318 0.00000 0.00000 0.00012 0.00012 -0.00306 D7 0.12151 0.00000 0.00000 0.00009 0.00009 0.12161 D8 -3.02153 0.00001 0.00000 0.00008 0.00008 -3.02145 D9 0.47135 0.00000 0.00000 -0.00015 -0.00015 0.47120 D10 -3.06057 0.00000 0.00000 0.00005 0.00005 -3.06052 D11 -2.79850 0.00000 0.00000 -0.00012 -0.00012 -2.79862 D12 -0.04724 0.00000 0.00000 0.00008 0.00008 -0.04716 D13 0.03400 0.00000 0.00000 0.00013 0.00013 0.03413 D14 -3.11832 0.00000 0.00000 0.00014 0.00014 -3.11818 D15 3.05271 0.00000 0.00000 0.00013 0.00013 3.05284 D16 -0.09961 0.00000 0.00000 0.00015 0.00015 -0.09946 D17 1.03557 -0.00001 0.00000 0.00004 0.00004 1.03562 D18 -0.37605 -0.00001 0.00000 0.00014 0.00014 -0.37590 D19 2.90584 -0.00001 0.00000 0.00004 0.00004 2.90588 D20 -1.97947 -0.00001 0.00000 0.00004 0.00004 -1.97943 D21 2.89210 0.00000 0.00000 0.00014 0.00014 2.89224 D22 -0.10920 -0.00001 0.00000 0.00003 0.00003 -0.10917 D23 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D24 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D25 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D26 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D27 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D28 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D29 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D30 -0.00448 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D31 -0.00149 0.00000 0.00000 -0.00006 -0.00006 -0.00155 D32 -3.13788 0.00000 0.00000 -0.00006 -0.00006 -3.13795 D33 3.13273 0.00000 0.00000 -0.00007 -0.00007 3.13267 D34 -0.00366 0.00000 0.00000 -0.00007 -0.00007 -0.00373 D35 1.78185 0.00000 0.00000 -0.00030 -0.00030 1.78155 D36 2.34480 0.00000 0.00000 -0.00029 -0.00029 2.34451 D37 -0.69752 0.00000 0.00000 0.00024 0.00024 -0.69728 D38 -2.87534 0.00000 0.00000 0.00024 0.00024 -2.87509 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy= 3.196079D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4603 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4606 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3685 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R7 R(4,7) 1.354 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4486 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0901 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4519 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1028 -DE/DX = 0.0 ! ! R15 R(11,15) 2.1598 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0845 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.5742 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.5856 -DE/DX = 0.0 ! ! A3 A(4,1,17) 120.4496 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.0795 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.0335 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.5029 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.0393 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.6001 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.3606 -DE/DX = 0.0 ! ! A10 A(2,5,6) 121.6828 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.9645 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.3498 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.2219 -DE/DX = 0.0 ! ! A14 A(5,6,9) 121.8863 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.8904 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.8149 -DE/DX = 0.0 ! ! A17 A(4,7,10) 121.5219 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.6625 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3629 -DE/DX = 0.0 ! ! A20 A(12,11,15) 113.8386 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4683 -DE/DX = 0.0 ! ! A22 A(2,14,11) 97.6501 -DE/DX = 0.0 ! ! A23 A(2,14,15) 123.9965 -DE/DX = 0.0 ! ! A24 A(2,14,16) 122.2072 -DE/DX = 0.0 ! ! A25 A(11,14,16) 100.1631 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3654 -DE/DX = 0.0 ! ! A27 A(1,17,18) 122.7938 -DE/DX = 0.0 ! ! A28 A(1,17,19) 121.3428 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4716 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -1.1594 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -174.0796 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) 171.6946 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -1.2256 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9013 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.182 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 6.9622 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) -173.1211 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 27.0063 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) -175.3579 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -160.3425 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -2.7067 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 1.948 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -178.6665 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 174.9073 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -5.7072 -DE/DX = 0.0 ! ! D17 D(1,2,14,11) 59.3339 -DE/DX = 0.0 ! ! D18 D(1,2,14,15) -21.5458 -DE/DX = 0.0 ! ! D19 D(1,2,14,16) 166.4926 -DE/DX = 0.0 ! ! D20 D(5,2,14,11) -113.4153 -DE/DX = 0.0 ! ! D21 D(5,2,14,15) 165.7049 -DE/DX = 0.0 ! ! D22 D(5,2,14,16) -6.2566 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) 0.8433 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) -179.4662 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.2436 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.4469 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -1.3375 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 179.102 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.3038 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.2567 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) -0.0853 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.7875 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.4924 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) -0.2097 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.0926 -DE/DX = 0.0 ! ! D36 D(15,11,12,13) 134.3472 -DE/DX = 0.0 ! ! D37 D(12,11,14,2) -39.9651 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) -164.7446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|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,0.504897044,-0.3434579915,-0.8799474695|C,0. 7562251999,0.9977760469,-0.3599116856|H,1.2546469597,-2.3938968787,-0. 9120876461|C,1.4514272318,-1.3962275222,-0.520726824|C,1.9173487288,1. 1938260832,0.502599611|C,2.768826098,0.1814831627,0.7895489457|C,2.527 4158734,-1.1459906339,0.2622333578|H,2.0751650314,2.1973525509,0.89875 46921|H,3.6430603428,0.3272572524,1.4202719371|H,3.2377582278,-1.93085 43635,0.5225194639|O,-1.7842031445,1.1083617945,0.4113132161|S,-2.0641 801904,-0.308179208,0.260006438|O,-1.8131887717,-1.4004508715,1.141530 7545|C,-0.1457310084,2.0090312519,-0.551046517|H,-0.8941995262,2.01373 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Kearns Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:25:35 2017.