Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11244. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Extension_endo_TS.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 -1.21406 -0.36741 0. C -2.50507 -1.76691 -2.01058 C -1.31587 -1.73409 0.08396 H -0.79037 -2.29015 0.86069 C -1.98545 -2.46276 -0.94439 H -1.94325 -3.54729 -0.9429 H -2.83648 -2.27962 -2.91488 H -0.62235 0.19556 0.72362 C -2.88882 -0.34005 -1.86955 C -2.18617 0.41217 -0.79656 C -3.82588 0.19612 -2.66469 H -4.15545 1.22304 -2.59089 H -4.32794 -0.35407 -3.44747 C -2.42026 1.70614 -0.52947 H -3.13187 2.31012 -1.07283 H -1.90901 2.25402 0.24853 O -0.6976 -1.23122 -2.73618 S 0.17077 -0.38938 -1.93539 O 0.59005 0.9627 -2.06818 Add virtual bond connecting atoms O17 and C2 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.373 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4789 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3751 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4843 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.02 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4272 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3408 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3418 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.081 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4505 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4218 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.8771 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 120.5891 calculate D2E/DX2 analytically ! ! A3 A(8,1,10) 116.2091 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 121.3052 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 120.6957 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 94.2777 calculate D2E/DX2 analytically ! ! A7 A(7,2,9) 116.8689 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.6635 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 90.6036 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 121.0295 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.9296 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 118.6256 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 118.5285 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 121.4267 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 119.4028 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.6404 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 120.5806 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.7729 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.6335 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 121.05 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.3026 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 123.5344 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 123.417 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0485 calculate D2E/DX2 analytically ! ! A25 A(10,14,15) 123.6484 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 123.3609 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.9891 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.4246 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 132.601 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.4085 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -173.9109 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -163.4414 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 24.0561 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,9) -22.9615 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,14) 155.7259 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,9) 174.2015 calculate D2E/DX2 analytically ! ! D8 D(8,1,10,14) -7.1112 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.015 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.7433 calculate D2E/DX2 analytically ! ! D11 D(9,2,5,3) -25.5179 calculate D2E/DX2 analytically ! ! D12 D(9,2,5,6) 163.7238 calculate D2E/DX2 analytically ! ! D13 D(17,2,5,3) 67.732 calculate D2E/DX2 analytically ! ! D14 D(17,2,5,6) -103.0264 calculate D2E/DX2 analytically ! ! D15 D(5,2,9,10) 24.9325 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,11) -154.204 calculate D2E/DX2 analytically ! ! D17 D(7,2,9,10) -167.0636 calculate D2E/DX2 analytically ! ! D18 D(7,2,9,11) 13.7998 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,10) -70.4039 calculate D2E/DX2 analytically ! ! D20 D(17,2,9,11) 110.4595 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) -62.7859 calculate D2E/DX2 analytically ! ! D22 D(7,2,17,18) 175.1395 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,18) 58.0593 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.629 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 171.5786 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -172.0527 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.103 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -0.8987 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) -179.5532 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,1) 178.207 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,14) -0.4474 calculate D2E/DX2 analytically ! ! D32 D(2,9,11,12) 178.7652 calculate D2E/DX2 analytically ! ! D33 D(2,9,11,13) -1.386 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -0.2984 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 179.5505 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,15) -178.9551 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) 1.5374 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) -0.3711 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -179.8786 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -109.7894 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214058 -0.367412 0.000000 2 6 0 -2.505070 -1.766913 -2.010576 3 6 0 -1.315872 -1.734092 0.083958 4 1 0 -0.790367 -2.290145 0.860691 5 6 0 -1.985454 -2.462761 -0.944394 6 1 0 -1.943246 -3.547292 -0.942900 7 1 0 -2.836477 -2.279621 -2.914876 8 1 0 -0.622354 0.195556 0.723618 9 6 0 -2.888819 -0.340051 -1.869545 10 6 0 -2.186173 0.412172 -0.796555 11 6 0 -3.825881 0.196118 -2.664691 12 1 0 -4.155452 1.223041 -2.590886 13 1 0 -4.327943 -0.354074 -3.447465 14 6 0 -2.420257 1.706138 -0.529467 15 1 0 -3.131866 2.310117 -1.072826 16 1 0 -1.909010 2.254020 0.248534 17 8 0 -0.697603 -1.231219 -2.736176 18 16 0 0.170766 -0.389380 -1.935394 19 8 0 0.590054 0.962701 -2.068183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769067 0.000000 3 C 1.373037 2.408805 0.000000 4 H 2.148768 3.384989 1.090259 0.000000 5 C 2.424339 1.375118 1.427167 2.171718 0.000000 6 H 3.395941 2.150657 2.176173 2.482436 1.085353 7 H 3.845164 1.091081 3.406295 4.294366 2.154200 8 H 1.091178 3.856387 2.147946 2.495141 3.421543 9 C 2.510134 1.484280 2.869440 3.957342 2.485532 10 C 1.478938 2.514747 2.477736 3.463706 2.885721 11 C 3.773561 2.454771 4.192962 5.274862 3.662817 12 H 4.230134 3.464151 4.895165 5.964869 4.583117 13 H 4.645586 2.717284 4.842310 5.901104 4.024820 14 C 2.456595 3.776633 3.664852 4.534243 4.211999 15 H 3.463828 4.230180 4.581660 5.512124 4.910307 16 H 2.723350 4.650459 4.035336 4.719696 4.865896 17 O 2.915398 2.020000 2.930579 3.750651 2.527002 18 S 2.379910 3.010539 2.845369 3.514936 3.151234 19 O 3.049820 4.127215 3.941695 4.589648 4.430568 6 7 8 9 10 6 H 0.000000 7 H 2.508693 0.000000 8 H 4.304759 4.926203 0.000000 9 C 3.469751 2.203948 3.485432 0.000000 10 C 3.969608 3.486535 2.191661 1.486896 0.000000 11 C 4.530121 2.677834 4.662963 1.340828 2.495046 12 H 5.510516 3.756768 4.952216 2.137276 2.784815 13 H 4.707044 2.493161 5.606373 2.135675 3.493084 14 C 5.291218 4.663656 2.661679 2.490431 1.341819 15 H 5.978205 4.954402 3.741154 2.777989 2.138424 16 H 5.922492 5.605467 2.473553 3.489339 2.135751 17 O 3.183027 2.388695 3.743197 2.519257 2.945964 18 S 3.927658 3.684550 2.835760 3.060691 2.737627 19 O 5.293761 4.792771 3.138885 3.720104 3.102830 11 12 13 14 15 11 C 0.000000 12 H 1.081034 0.000000 13 H 1.080515 1.802990 0.000000 14 C 2.969027 2.737468 4.049500 0.000000 15 H 2.735815 2.129312 3.763964 1.080008 0.000000 16 H 4.049226 3.764535 5.129698 1.080201 1.801254 17 O 3.439262 4.242785 3.801932 4.057729 4.607975 18 S 4.104616 4.663232 4.746155 3.616798 4.351860 19 O 4.521499 4.781299 5.274752 3.461548 4.081538 16 17 18 19 16 H 0.000000 17 O 4.745829 0.000000 18 S 4.010308 1.450520 0.000000 19 O 3.644174 2.630126 1.421815 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 0.239287 0.053127 1.487783 2 6 0 -1.051725 -1.346374 -0.522793 3 6 0 0.137473 -1.313553 1.571741 4 1 0 0.662978 -1.869606 2.348474 5 6 0 -0.532109 -2.042222 0.543389 6 1 0 -0.489900 -3.126753 0.544883 7 1 0 -1.383132 -1.859082 -1.427093 8 1 0 0.830991 0.616095 2.211401 9 6 0 -1.435474 0.080488 -0.381762 10 6 0 -0.732828 0.832711 0.691228 11 6 0 -2.372536 0.616656 -1.176908 12 1 0 -2.702107 1.643579 -1.103103 13 1 0 -2.874598 0.066464 -1.959682 14 6 0 -0.966913 2.126677 0.958316 15 1 0 -1.678522 2.730656 0.414957 16 1 0 -0.455666 2.674559 1.736317 17 8 0 0.755742 -0.810680 -1.248393 18 16 0 1.624111 0.031159 -0.447611 19 8 0 2.043399 1.383240 -0.580400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959007 1.0843123 0.9256013 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6903197358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.812690676258E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.09D-04 Max=4.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.55D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.19D-05 Max=2.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.18D-07 Max=5.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.34D-07 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.43D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.02D-09 Max=4.12D-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 -- -1.17189 -1.10772 -1.07868 -1.01449 -0.99074 Alpha occ. eigenvalues -- -0.90082 -0.84533 -0.77041 -0.74307 -0.71738 Alpha occ. eigenvalues -- -0.63255 -0.60661 -0.59832 -0.58289 -0.54358 Alpha occ. eigenvalues -- -0.53854 -0.52651 -0.52171 -0.50971 -0.49012 Alpha occ. eigenvalues -- -0.47294 -0.45297 -0.44113 -0.43330 -0.42688 Alpha occ. eigenvalues -- -0.40202 -0.37329 -0.34703 -0.31130 Alpha virt. eigenvalues -- -0.03126 -0.01239 0.02329 0.02939 0.04349 Alpha virt. eigenvalues -- 0.08669 0.10566 0.13628 0.13850 0.15240 Alpha virt. eigenvalues -- 0.16554 0.17792 0.19048 0.19674 0.20768 Alpha virt. eigenvalues -- 0.21216 0.21325 0.21575 0.21958 0.22376 Alpha virt. eigenvalues -- 0.22697 0.22747 0.23793 0.28660 0.29599 Alpha virt. eigenvalues -- 0.30092 0.30865 0.33730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.308697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.932329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028946 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861580 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.304908 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836841 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834118 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.001152 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.944211 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.329937 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840052 13 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842636 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.350674 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840565 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839481 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.608326 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.834770 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.606335 Mulliken charges: 1 1 C -0.308697 2 C 0.067671 3 C -0.028946 4 H 0.138420 5 C -0.304908 6 H 0.163159 7 H 0.145558 8 H 0.165882 9 C -0.001152 10 C 0.055789 11 C -0.329937 12 H 0.159948 13 H 0.157364 14 C -0.350674 15 H 0.159435 16 H 0.160519 17 O -0.608326 18 S 1.165230 19 O -0.606335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.142815 2 C 0.213229 3 C 0.109474 5 C -0.141749 9 C -0.001152 10 C 0.055789 11 C -0.012626 14 C -0.030721 17 O -0.608326 18 S 1.165230 19 O -0.606335 APT charges: 1 1 C -0.308697 2 C 0.067671 3 C -0.028946 4 H 0.138420 5 C -0.304908 6 H 0.163159 7 H 0.145558 8 H 0.165882 9 C -0.001152 10 C 0.055789 11 C -0.329937 12 H 0.159948 13 H 0.157364 14 C -0.350674 15 H 0.159435 16 H 0.160519 17 O -0.608326 18 S 1.165230 19 O -0.606335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.142815 2 C 0.213229 3 C 0.109474 5 C -0.141749 9 C -0.001152 10 C 0.055789 11 C -0.012626 14 C -0.030721 17 O -0.608326 18 S 1.165230 19 O -0.606335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5877 Y= -0.9223 Z= 1.5430 Tot= 1.8913 N-N= 3.486903197358D+02 E-N=-6.257169299849D+02 KE=-3.454362697498D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.765 17.724 121.217 23.466 4.847 71.061 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 -0.003824967 0.000072434 0.005349577 2 6 -0.008076496 -0.002385281 0.003253896 3 6 -0.000008014 -0.000022650 0.000022450 4 1 0.000002668 -0.000005030 -0.000007088 5 6 0.000002622 -0.000037706 0.000001720 6 1 -0.000000100 0.000014057 0.000006098 7 1 0.000004092 0.000001853 -0.000020385 8 1 0.000009915 0.000017435 0.000007703 9 6 -0.000010272 -0.000013621 -0.000016384 10 6 -0.000006425 0.000020734 0.000011703 11 6 -0.000006785 0.000010236 -0.000001285 12 1 0.000006078 0.000000389 -0.000003248 13 1 -0.000000516 -0.000002457 -0.000000472 14 6 -0.000022337 -0.000001760 0.000016649 15 1 0.000005413 0.000000766 -0.000005963 16 1 0.000009020 0.000002265 -0.000001821 17 8 0.008081444 0.002393962 -0.003239741 18 16 0.003842073 -0.000032279 -0.005378976 19 8 -0.000007410 -0.000033347 0.000005567 ------------------------------------------------------------------- Cartesian Forces: Max 0.008081444 RMS 0.002094272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017912358 RMS 0.003080615 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02415 0.00175 0.00699 0.01051 0.01191 Eigenvalues --- 0.01685 0.01820 0.01931 0.01990 0.02086 Eigenvalues --- 0.02349 0.02870 0.03654 0.04087 0.04445 Eigenvalues --- 0.04548 0.06740 0.07892 0.08200 0.08538 Eigenvalues --- 0.08596 0.10171 0.10452 0.10680 0.10800 Eigenvalues --- 0.10917 0.13754 0.14604 0.14873 0.15719 Eigenvalues --- 0.17979 0.19454 0.26018 0.26392 0.26846 Eigenvalues --- 0.26901 0.27292 0.27931 0.27992 0.28057 Eigenvalues --- 0.31461 0.36910 0.37412 0.39314 0.45846 Eigenvalues --- 0.50341 0.57506 0.61599 0.74300 0.75695 Eigenvalues --- 0.77661 Eigenvectors required to have negative eigenvalues: R7 D5 D4 D11 D3 1 0.77033 0.21634 -0.21156 0.19938 -0.18377 D15 D6 D12 D16 R18 1 -0.17858 0.17791 0.16419 -0.14660 -0.13628 RFO step: Lambda0=5.201437880D-03 Lambda=-1.89236244D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.05065876 RMS(Int)= 0.00802271 Iteration 2 RMS(Cart)= 0.01165989 RMS(Int)= 0.00071609 Iteration 3 RMS(Cart)= 0.00002406 RMS(Int)= 0.00071595 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59466 -0.00012 0.00000 0.02844 0.02850 2.62316 R2 2.06203 0.00002 0.00000 -0.00176 -0.00176 2.06027 R3 2.79479 0.00047 0.00000 0.00115 0.00114 2.79592 R4 2.59860 0.00107 0.00000 0.03643 0.03640 2.63499 R5 2.06185 0.00001 0.00000 0.00034 0.00034 2.06219 R6 2.80488 0.00065 0.00000 0.00892 0.00891 2.81379 R7 3.81725 0.01437 0.00000 -0.26971 -0.26971 3.54754 R8 2.06029 0.00000 0.00000 0.00052 0.00052 2.06081 R9 2.69696 0.00088 0.00000 -0.03601 -0.03598 2.66098 R10 2.05102 -0.00001 0.00000 -0.00199 -0.00199 2.04903 R11 2.80983 0.00125 0.00000 0.00014 0.00011 2.80994 R12 2.53380 0.00001 0.00000 -0.00192 -0.00192 2.53188 R13 2.53567 0.00000 0.00000 -0.00117 -0.00117 2.53450 R14 2.04286 0.00000 0.00000 0.00121 0.00121 2.04407 R15 2.04188 0.00000 0.00000 0.00021 0.00021 2.04209 R16 2.04092 0.00000 0.00000 -0.00096 -0.00096 2.03996 R17 2.04128 0.00000 0.00000 -0.00045 -0.00045 2.04083 R18 2.74109 -0.00071 0.00000 0.04130 0.04130 2.78239 R19 2.68684 -0.00003 0.00000 0.00929 0.00929 2.69613 A1 2.10970 0.00055 0.00000 -0.00744 -0.00837 2.10133 A2 2.10468 -0.00082 0.00000 -0.02150 -0.02444 2.08024 A3 2.02823 0.00045 0.00000 0.00140 0.00031 2.02854 A4 2.11718 0.00073 0.00000 -0.00275 -0.00372 2.11346 A5 2.10654 -0.00242 0.00000 -0.02758 -0.03106 2.07548 A6 1.64546 0.00468 0.00000 0.03729 0.03836 1.68382 A7 2.03975 0.00121 0.00000 0.00937 0.00805 2.04780 A8 1.66964 -0.00644 0.00000 -0.00699 -0.00741 1.66223 A9 1.58133 0.00383 0.00000 0.06808 0.06893 1.65026 A10 2.11236 0.00000 0.00000 -0.01052 -0.00981 2.10256 A11 2.09317 0.00028 0.00000 -0.00463 -0.00609 2.08707 A12 2.07041 -0.00013 0.00000 0.01437 0.01508 2.08549 A13 2.06871 0.00164 0.00000 -0.01170 -0.01329 2.05542 A14 2.11930 -0.00104 0.00000 -0.01047 -0.00972 2.10957 A15 2.08397 -0.00035 0.00000 0.01981 0.02050 2.10447 A16 2.01831 0.00093 0.00000 -0.00885 -0.01025 2.00806 A17 2.10453 -0.00042 0.00000 0.00176 0.00246 2.10699 A18 2.16025 -0.00053 0.00000 0.00713 0.00783 2.16807 A19 2.01819 0.00064 0.00000 -0.00923 -0.01064 2.00754 A20 2.11272 -0.00034 0.00000 0.00784 0.00854 2.12126 A21 2.15204 -0.00032 0.00000 0.00150 0.00220 2.15424 A22 2.15608 0.00000 0.00000 -0.00257 -0.00257 2.15351 A23 2.15403 0.00000 0.00000 0.00198 0.00198 2.15602 A24 1.97307 0.00000 0.00000 0.00059 0.00059 1.97366 A25 2.15807 0.00000 0.00000 0.00081 0.00081 2.15888 A26 2.15305 0.00000 0.00000 -0.00134 -0.00134 2.15171 A27 1.97203 0.00000 0.00000 0.00052 0.00052 1.97255 A28 2.08435 0.01791 0.00000 0.02684 0.02684 2.11120 A29 2.31432 0.00001 0.00000 -0.03686 -0.03686 2.27747 D1 -0.02458 0.00076 0.00000 -0.01060 -0.01033 -0.03491 D2 -3.03532 -0.00058 0.00000 -0.00460 -0.00435 -3.03967 D3 -2.85259 0.00000 0.00000 0.09272 0.09238 -2.76022 D4 0.41986 -0.00134 0.00000 0.09872 0.09835 0.51821 D5 -0.40075 0.00151 0.00000 -0.10714 -0.10678 -0.50753 D6 2.71793 0.00033 0.00000 -0.10175 -0.10155 2.61638 D7 3.04039 0.00075 0.00000 -0.00715 -0.00699 3.03340 D8 -0.12411 -0.00043 0.00000 -0.00176 -0.00176 -0.12587 D9 2.91496 0.00227 0.00000 -0.01022 -0.01053 2.90443 D10 -0.06533 0.00050 0.00000 0.00483 0.00442 -0.06091 D11 -0.44537 -0.00019 0.00000 -0.12375 -0.12306 -0.56843 D12 2.85752 -0.00196 0.00000 -0.10870 -0.10810 2.74942 D13 1.18215 0.00683 0.00000 -0.02491 -0.02519 1.15695 D14 -1.79815 0.00505 0.00000 -0.00985 -0.01024 -1.80839 D15 0.43516 0.00026 0.00000 0.10722 0.10639 0.54155 D16 -2.69137 0.00149 0.00000 0.10370 0.10301 -2.58836 D17 -2.91581 -0.00213 0.00000 -0.00266 -0.00312 -2.91893 D18 0.24085 -0.00090 0.00000 -0.00618 -0.00651 0.23435 D19 -1.22878 -0.00732 0.00000 0.02495 0.02541 -1.20337 D20 1.92788 -0.00609 0.00000 0.02143 0.02203 1.94991 D21 -1.09582 0.00030 0.00000 -0.04745 -0.04811 -1.14393 D22 3.05676 -0.00024 0.00000 -0.04972 -0.04965 3.00712 D23 1.01333 -0.00151 0.00000 -0.06667 -0.06608 0.94725 D24 0.01098 0.00087 0.00000 0.02002 0.02005 0.03103 D25 2.99461 0.00254 0.00000 0.00248 0.00229 2.99691 D26 -3.00289 -0.00045 0.00000 0.02769 0.02780 -2.97508 D27 -0.01925 0.00122 0.00000 0.01016 0.01005 -0.00920 D28 -0.01569 -0.00127 0.00000 0.00616 0.00605 -0.00963 D29 -3.13379 -0.00007 0.00000 0.00054 0.00062 -3.13317 D30 3.11030 -0.00255 0.00000 0.00974 0.00951 3.11981 D31 -0.00781 -0.00134 0.00000 0.00413 0.00408 -0.00373 D32 3.12004 -0.00066 0.00000 0.00146 0.00140 3.12144 D33 -0.02419 -0.00066 0.00000 0.00307 0.00300 -0.02119 D34 -0.00521 0.00067 0.00000 -0.00221 -0.00214 -0.00735 D35 3.13375 0.00066 0.00000 -0.00060 -0.00054 3.13321 D36 -3.12336 0.00062 0.00000 -0.00721 -0.00713 -3.13048 D37 0.02683 0.00063 0.00000 -0.00575 -0.00566 0.02117 D38 -0.00648 -0.00063 0.00000 -0.00153 -0.00161 -0.00809 D39 -3.13947 -0.00062 0.00000 -0.00006 -0.00015 -3.13962 D40 -1.91619 0.00000 0.00000 0.10637 0.10637 -1.80982 Item Value Threshold Converged? Maximum Force 0.017912 0.000450 NO RMS Force 0.003081 0.000300 NO Maximum Displacement 0.170172 0.001800 NO RMS Displacement 0.052944 0.001200 NO Predicted change in Energy= 2.078706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164787 -0.359511 -0.043750 2 6 0 -2.428224 -1.740147 -2.049643 3 6 0 -1.332020 -1.731530 0.084563 4 1 0 -0.845564 -2.274411 0.895679 5 6 0 -1.996031 -2.448671 -0.929155 6 1 0 -2.019426 -3.532600 -0.913210 7 1 0 -2.746425 -2.258257 -2.955825 8 1 0 -0.571581 0.194397 0.684216 9 6 0 -2.859819 -0.324721 -1.884106 10 6 0 -2.167658 0.421986 -0.800420 11 6 0 -3.815507 0.195351 -2.665952 12 1 0 -4.174448 1.211344 -2.571410 13 1 0 -4.306113 -0.355544 -3.455622 14 6 0 -2.432022 1.702036 -0.499765 15 1 0 -3.162780 2.301171 -1.021634 16 1 0 -1.926589 2.242677 0.286723 17 8 0 -0.720597 -1.300858 -2.694008 18 16 0 0.169726 -0.408510 -1.933129 19 8 0 0.504793 0.962699 -2.140685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.743363 0.000000 3 C 1.388117 2.399287 0.000000 4 H 2.156680 3.386027 1.090535 0.000000 5 C 2.416506 1.394379 1.408129 2.164246 0.000000 6 H 3.399244 2.161362 2.170698 2.496612 1.084298 7 H 3.819293 1.091263 3.394399 4.295069 2.169502 8 H 1.090248 3.829304 2.155701 2.492949 3.408494 9 C 2.502250 1.488996 2.861633 3.947875 2.483793 10 C 1.479540 2.510632 2.473685 3.448947 2.878663 11 C 3.769633 2.459785 4.176831 5.254094 3.649358 12 H 4.232577 3.468838 4.877920 5.937395 4.564889 13 H 4.637760 2.724035 4.824052 5.881435 4.012568 14 C 2.462481 3.775018 3.652509 4.502915 4.195574 15 H 3.468063 4.234221 4.564870 5.475539 4.891918 16 H 2.731472 4.644689 4.023519 4.684392 4.846848 17 O 2.847334 1.877278 2.877460 3.721462 2.461486 18 S 2.313673 2.921674 2.841954 3.537592 3.140179 19 O 2.988792 3.989518 3.947719 4.639165 4.399929 6 7 8 9 10 6 H 0.000000 7 H 2.514907 0.000000 8 H 4.305639 4.898506 0.000000 9 C 3.455342 2.213595 3.478763 0.000000 10 C 3.958970 3.487756 2.191666 1.486954 0.000000 11 C 4.493955 2.692054 4.663334 1.339813 2.499396 12 H 5.467975 3.771625 4.961243 2.135446 2.790466 13 H 4.667599 2.510526 5.602448 2.135973 3.496804 14 C 5.267124 4.670653 2.671334 2.491416 1.341198 15 H 5.945747 4.970194 3.750031 2.780459 2.137882 16 H 5.899346 5.607554 2.487870 3.489262 2.134224 17 O 3.136698 2.255913 3.697350 2.486978 2.940724 18 S 3.948741 3.601584 2.786311 3.031100 2.726925 19 O 5.299631 4.648594 3.119124 3.611633 3.038203 11 12 13 14 15 11 C 0.000000 12 H 1.081674 0.000000 13 H 1.080628 1.803969 0.000000 14 C 2.979345 2.751098 4.059919 0.000000 15 H 2.750330 2.147790 3.780165 1.079498 0.000000 16 H 4.059292 3.779609 5.139848 1.079963 1.800941 17 O 3.437717 4.272619 3.785446 4.094027 4.662157 18 S 4.096799 4.680083 4.727994 3.643904 4.390762 19 O 4.419244 4.705597 5.158647 3.444433 4.061388 16 17 18 19 16 H 0.000000 17 O 4.784958 0.000000 18 S 4.043647 1.472378 0.000000 19 O 3.666371 2.632762 1.426732 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 0.269876 0.101205 1.450957 2 6 0 -0.852860 -1.397962 -0.553538 3 6 0 0.220145 -1.279120 1.589150 4 1 0 0.744487 -1.772057 2.408507 5 6 0 -0.370995 -2.058286 0.576095 6 1 0 -0.301233 -3.140057 0.600714 7 1 0 -1.117524 -1.948280 -1.457948 8 1 0 0.806970 0.709523 2.179051 9 6 0 -1.405976 -0.023732 -0.403002 10 6 0 -0.789936 0.787833 0.679998 11 6 0 -2.396085 0.406321 -1.196625 12 1 0 -2.841862 1.388333 -1.113239 13 1 0 -2.830692 -0.190626 -1.985630 14 6 0 -1.165968 2.042593 0.968074 15 1 0 -1.941023 2.572710 0.435549 16 1 0 -0.715681 2.630577 1.754099 17 8 0 0.816147 -0.818173 -1.187915 18 16 0 1.619862 0.153133 -0.427320 19 8 0 1.837549 1.546503 -0.643414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951284 1.1077040 0.9414781 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 349.9722074428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999056 0.006996 0.002051 -0.042824 Ang= 4.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.944956734992E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0003 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 0.001908519 0.003803354 -0.001734166 2 6 0.001753375 0.003132090 -0.004113540 3 6 -0.000855592 -0.004860327 -0.001571087 4 1 -0.000337195 0.000003147 0.000119362 5 6 0.003355363 -0.001887909 0.005057986 6 1 -0.000315351 -0.000028629 0.000328520 7 1 -0.000840962 -0.000443452 -0.000172687 8 1 0.000012262 0.000040495 0.000133531 9 6 -0.001017225 0.000963333 -0.000568521 10 6 -0.000433413 0.000312661 0.000074280 11 6 0.000134985 -0.000035637 0.000194689 12 1 0.000036058 0.000013580 -0.000026105 13 1 -0.000004101 -0.000000696 0.000017304 14 6 0.000009252 -0.000085052 -0.000141715 15 1 0.000052182 0.000016194 -0.000035866 16 1 -0.000015831 -0.000020851 0.000000315 17 8 -0.004749903 -0.003452092 -0.002620605 18 16 0.001225113 0.002026959 0.004977732 19 8 0.000082463 0.000502832 0.000080572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057986 RMS 0.001845374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008368209 RMS 0.001512194 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04884 0.00177 0.00813 0.01074 0.01255 Eigenvalues --- 0.01688 0.01820 0.01931 0.01988 0.02106 Eigenvalues --- 0.02353 0.02868 0.03659 0.04162 0.04445 Eigenvalues --- 0.04562 0.06727 0.07868 0.08252 0.08538 Eigenvalues --- 0.08597 0.10155 0.10428 0.10680 0.10796 Eigenvalues --- 0.10899 0.13721 0.14604 0.14872 0.15706 Eigenvalues --- 0.17975 0.19430 0.26018 0.26394 0.26846 Eigenvalues --- 0.26901 0.27290 0.27931 0.27987 0.28057 Eigenvalues --- 0.31458 0.36870 0.37381 0.39311 0.45838 Eigenvalues --- 0.50343 0.57445 0.61543 0.74310 0.75696 Eigenvalues --- 0.77666 Eigenvectors required to have negative eigenvalues: R7 D5 D4 D11 D3 1 0.76633 0.20739 -0.20106 0.18442 -0.18033 R18 D6 D15 D12 R9 1 -0.16965 0.16792 -0.16245 0.16041 0.13577 RFO step: Lambda0=8.122198511D-04 Lambda=-5.84842119D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02133920 RMS(Int)= 0.00035820 Iteration 2 RMS(Cart)= 0.00051356 RMS(Int)= 0.00006874 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00006873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62316 0.00420 0.00000 -0.00299 -0.00298 2.62018 R2 2.06027 0.00012 0.00000 0.00042 0.00042 2.06070 R3 2.79592 0.00054 0.00000 -0.00022 -0.00022 2.79570 R4 2.63499 0.00460 0.00000 -0.00454 -0.00454 2.63045 R5 2.06219 0.00060 0.00000 0.00110 0.00110 2.06328 R6 2.81379 0.00080 0.00000 -0.00263 -0.00263 2.81116 R7 3.54754 -0.00418 0.00000 0.09354 0.09354 3.64108 R8 2.06081 -0.00006 0.00000 -0.00025 -0.00025 2.06056 R9 2.66098 -0.00231 0.00000 0.00522 0.00522 2.66620 R10 2.04903 0.00004 0.00000 0.00023 0.00023 2.04926 R11 2.80994 -0.00021 0.00000 0.00015 0.00014 2.81008 R12 2.53188 -0.00024 0.00000 0.00030 0.00030 2.53218 R13 2.53450 -0.00013 0.00000 0.00032 0.00032 2.53482 R14 2.04407 0.00000 0.00000 -0.00029 -0.00029 2.04378 R15 2.04209 -0.00001 0.00000 -0.00004 -0.00004 2.04205 R16 2.03996 -0.00001 0.00000 0.00024 0.00024 2.04020 R17 2.04083 -0.00002 0.00000 0.00017 0.00017 2.04100 R18 2.78239 0.00494 0.00000 -0.00393 -0.00393 2.77846 R19 2.69613 0.00049 0.00000 -0.00113 -0.00113 2.69500 A1 2.10133 -0.00025 0.00000 0.00151 0.00144 2.10277 A2 2.08024 0.00038 0.00000 0.00871 0.00841 2.08865 A3 2.02854 -0.00019 0.00000 0.00062 0.00054 2.02909 A4 2.11346 -0.00012 0.00000 -0.00188 -0.00189 2.11157 A5 2.07548 0.00110 0.00000 0.01190 0.01162 2.08710 A6 1.68382 -0.00229 0.00000 -0.00977 -0.00965 1.67417 A7 2.04780 -0.00079 0.00000 -0.00276 -0.00277 2.04503 A8 1.66223 0.00257 0.00000 0.00767 0.00762 1.66986 A9 1.65026 -0.00084 0.00000 -0.02060 -0.02051 1.62975 A10 2.10256 0.00002 0.00000 0.00074 0.00080 2.10336 A11 2.08707 0.00006 0.00000 0.00293 0.00275 2.08983 A12 2.08549 -0.00009 0.00000 -0.00254 -0.00247 2.08302 A13 2.05542 -0.00115 0.00000 0.00375 0.00353 2.05895 A14 2.10957 0.00083 0.00000 0.00247 0.00252 2.11209 A15 2.10447 0.00028 0.00000 -0.00355 -0.00351 2.10096 A16 2.00806 -0.00041 0.00000 0.00242 0.00224 2.01030 A17 2.10699 0.00030 0.00000 -0.00032 -0.00023 2.10676 A18 2.16807 0.00011 0.00000 -0.00213 -0.00205 2.16603 A19 2.00754 0.00003 0.00000 0.00457 0.00440 2.01195 A20 2.12126 0.00010 0.00000 -0.00291 -0.00283 2.11843 A21 2.15424 -0.00013 0.00000 -0.00165 -0.00156 2.15267 A22 2.15351 -0.00001 0.00000 0.00057 0.00057 2.15409 A23 2.15602 0.00000 0.00000 -0.00048 -0.00048 2.15554 A24 1.97366 0.00000 0.00000 -0.00010 -0.00010 1.97356 A25 2.15888 0.00001 0.00000 -0.00012 -0.00012 2.15876 A26 2.15171 -0.00001 0.00000 0.00026 0.00026 2.15197 A27 1.97255 0.00000 0.00000 -0.00014 -0.00014 1.97241 A28 2.11120 -0.00837 0.00000 -0.01774 -0.01774 2.09345 A29 2.27747 0.00027 0.00000 0.00478 0.00478 2.28224 D1 -0.03491 -0.00007 0.00000 0.00834 0.00836 -0.02655 D2 -3.03967 0.00000 0.00000 -0.00094 -0.00094 -3.04061 D3 -2.76022 0.00015 0.00000 -0.02119 -0.02121 -2.78142 D4 0.51821 0.00023 0.00000 -0.03048 -0.03051 0.48770 D5 -0.50753 -0.00049 0.00000 0.03617 0.03620 -0.47133 D6 2.61638 0.00000 0.00000 0.03665 0.03667 2.65305 D7 3.03340 -0.00025 0.00000 0.00773 0.00774 3.04114 D8 -0.12587 0.00024 0.00000 0.00822 0.00821 -0.11766 D9 2.90443 -0.00037 0.00000 0.01438 0.01439 2.91882 D10 -0.06091 -0.00013 0.00000 -0.00231 -0.00233 -0.06324 D11 -0.56843 0.00013 0.00000 0.03900 0.03908 -0.52935 D12 2.74942 0.00037 0.00000 0.02231 0.02235 2.77177 D13 1.15695 -0.00195 0.00000 0.01186 0.01184 1.16880 D14 -1.80839 -0.00171 0.00000 -0.00483 -0.00488 -1.81327 D15 0.54155 -0.00014 0.00000 -0.03068 -0.03077 0.51078 D16 -2.58836 -0.00053 0.00000 -0.02817 -0.02824 -2.61660 D17 -2.91893 0.00045 0.00000 -0.00695 -0.00698 -2.92592 D18 0.23435 0.00006 0.00000 -0.00444 -0.00446 0.22989 D19 -1.20337 0.00280 0.00000 -0.00966 -0.00961 -1.21298 D20 1.94991 0.00241 0.00000 -0.00715 -0.00709 1.94282 D21 -1.14393 0.00062 0.00000 0.03383 0.03379 -1.11014 D22 3.00712 0.00066 0.00000 0.03604 0.03604 3.04315 D23 0.94725 0.00123 0.00000 0.04079 0.04083 0.98808 D24 0.03103 -0.00025 0.00000 -0.00866 -0.00865 0.02238 D25 2.99691 -0.00043 0.00000 0.00862 0.00860 3.00550 D26 -2.97508 -0.00018 0.00000 -0.01811 -0.01810 -2.99318 D27 -0.00920 -0.00036 0.00000 -0.00084 -0.00085 -0.01005 D28 -0.00963 0.00054 0.00000 -0.00556 -0.00557 -0.01520 D29 -3.13317 0.00004 0.00000 -0.00604 -0.00604 -3.13921 D30 3.11981 0.00095 0.00000 -0.00816 -0.00818 3.11163 D31 -0.00373 0.00045 0.00000 -0.00864 -0.00865 -0.01238 D32 3.12144 0.00025 0.00000 -0.00067 -0.00068 3.12076 D33 -0.02119 0.00023 0.00000 -0.00199 -0.00199 -0.02318 D34 -0.00735 -0.00018 0.00000 0.00205 0.00205 -0.00530 D35 3.13321 -0.00020 0.00000 0.00073 0.00073 3.13394 D36 -3.13048 -0.00032 0.00000 -0.00080 -0.00079 -3.13128 D37 0.02117 -0.00028 0.00000 -0.00025 -0.00024 0.02093 D38 -0.00809 0.00021 0.00000 -0.00021 -0.00022 -0.00831 D39 -3.13962 0.00025 0.00000 0.00034 0.00033 -3.13929 D40 -1.80982 0.00025 0.00000 -0.03928 -0.03928 -1.84911 Item Value Threshold Converged? Maximum Force 0.008368 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.088647 0.001800 NO RMS Displacement 0.021320 0.001200 NO Predicted change in Energy= 1.178330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179460 -0.359778 -0.032534 2 6 0 -2.450423 -1.746577 -2.040919 3 6 0 -1.323702 -1.734148 0.080569 4 1 0 -0.829104 -2.278344 0.885676 5 6 0 -1.985782 -2.454380 -0.936059 6 1 0 -1.995186 -3.538680 -0.922795 7 1 0 -2.780613 -2.265827 -2.942848 8 1 0 -0.589709 0.196379 0.696859 9 6 0 -2.870918 -0.328639 -1.880940 10 6 0 -2.173858 0.420112 -0.801712 11 6 0 -3.825677 0.194285 -2.662292 12 1 0 -4.177947 1.212810 -2.571732 13 1 0 -4.321235 -0.356948 -3.448596 14 6 0 -2.427175 1.705576 -0.514164 15 1 0 -3.150646 2.306482 -1.044346 16 1 0 -1.919027 2.249381 0.268505 17 8 0 -0.710478 -1.273105 -2.719804 18 16 0 0.177191 -0.410524 -1.926225 19 8 0 0.538677 0.958825 -2.093775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.751757 0.000000 3 C 1.386539 2.402159 0.000000 4 H 2.155633 3.387685 1.090401 0.000000 5 C 2.419477 1.391974 1.410892 2.165090 0.000000 6 H 3.400499 2.160805 2.171167 2.493745 1.084423 7 H 3.829705 1.091843 3.397988 4.297225 2.166681 8 H 1.090473 3.838328 2.155340 2.493434 3.412032 9 C 2.505714 1.487602 2.866505 3.952787 2.488984 10 C 1.479422 2.511308 2.478311 3.455041 2.883770 11 C 3.771614 2.458531 4.183542 5.261314 3.657939 12 H 4.232195 3.467575 4.885282 5.946139 4.574854 13 H 4.641146 2.722602 4.830827 5.888349 4.020746 14 C 2.460578 3.774769 3.661019 4.514975 4.204528 15 H 3.466739 4.232110 4.574915 5.489551 4.902493 16 H 2.728607 4.645805 4.032150 4.697778 4.856006 17 O 2.876722 1.926777 2.903566 3.744872 2.490694 18 S 2.330052 2.950008 2.834058 3.522523 3.136276 19 O 2.989887 4.031961 3.930436 4.607300 4.400360 6 7 8 9 10 6 H 0.000000 7 H 2.513497 0.000000 8 H 4.306891 4.910192 0.000000 9 C 3.462560 2.210996 3.482041 0.000000 10 C 3.964672 3.488107 2.192100 1.487029 0.000000 11 C 4.506837 2.687569 4.664267 1.339972 2.498252 12 H 5.482710 3.767119 4.959059 2.135786 2.788855 13 H 4.681197 2.504620 5.604931 2.135829 3.495861 14 C 5.277861 4.668561 2.668433 2.490585 1.341368 15 H 5.959512 4.964599 3.747363 2.778848 2.138078 16 H 5.909877 5.607337 2.483020 3.488896 2.134602 17 O 3.164261 2.306666 3.721230 2.502641 2.947464 18 S 3.938459 3.636520 2.799470 3.049545 2.735309 19 O 5.293317 4.704997 3.105192 3.650781 3.052456 11 12 13 14 15 11 C 0.000000 12 H 1.081521 0.000000 13 H 1.080606 1.803763 0.000000 14 C 2.975611 2.746198 4.056150 0.000000 15 H 2.744957 2.141115 3.774196 1.079625 0.000000 16 H 4.055651 3.774142 5.136185 1.080051 1.801035 17 O 3.443982 4.269080 3.795794 4.084659 4.644893 18 S 4.114674 4.692453 4.749349 3.640675 4.385696 19 O 4.467138 4.747578 5.213976 3.442251 4.065537 16 17 18 19 16 H 0.000000 17 O 4.774777 0.000000 18 S 4.035599 1.470296 0.000000 19 O 3.645026 2.633213 1.426135 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 0.269120 0.104170 1.455897 2 6 0 -0.911205 -1.392280 -0.528955 3 6 0 0.215192 -1.274865 1.589490 4 1 0 0.745409 -1.773606 2.401341 5 6 0 -0.399776 -2.051783 0.585086 6 1 0 -0.338255 -3.134066 0.614281 7 1 0 -1.207976 -1.945284 -1.422395 8 1 0 0.822248 0.708406 2.175674 9 6 0 -1.423280 -0.002639 -0.388819 10 6 0 -0.775186 0.805947 0.677679 11 6 0 -2.411250 0.445158 -1.175531 12 1 0 -2.829228 1.439715 -1.099104 13 1 0 -2.870785 -0.148852 -1.952505 14 6 0 -1.111606 2.076221 0.946924 15 1 0 -1.873537 2.620657 0.409671 16 1 0 -0.639026 2.663590 1.720344 17 8 0 0.793134 -0.816213 -1.218768 18 16 0 1.623597 0.114177 -0.440003 19 8 0 1.894559 1.501592 -0.628469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972491 1.0984918 0.9343001 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 349.4437825521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.001897 -0.003318 0.010586 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953233196975E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0003 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 -0.000448703 -0.000512982 0.000471278 2 6 -0.001018318 -0.000414971 0.000681461 3 6 0.000086466 0.000532162 0.000285988 4 1 0.000080345 -0.000037462 -0.000041774 5 6 -0.000234545 0.000252387 -0.000700639 6 1 0.000113782 -0.000009079 -0.000085964 7 1 0.000258198 0.000091287 0.000012330 8 1 0.000016134 0.000008395 -0.000028167 9 6 0.000364413 -0.000136386 0.000065631 10 6 0.000122223 -0.000107938 -0.000092974 11 6 0.000001094 0.000016424 -0.000074203 12 1 -0.000007570 -0.000000074 0.000003691 13 1 -0.000000145 0.000000920 -0.000006631 14 6 0.000035170 0.000037220 -0.000012777 15 1 -0.000007850 -0.000000867 0.000007183 16 1 0.000007524 0.000005450 -0.000003370 17 8 0.000691715 0.000196350 0.000224332 18 16 -0.000208116 0.000124242 -0.000581596 19 8 0.000148183 -0.000045079 -0.000123799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018318 RMS 0.000285682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622603 RMS 0.000269060 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05982 0.00186 0.00946 0.01081 0.01311 Eigenvalues --- 0.01693 0.01823 0.01930 0.01993 0.02126 Eigenvalues --- 0.02396 0.02883 0.03712 0.04150 0.04444 Eigenvalues --- 0.04560 0.06759 0.07883 0.08255 0.08538 Eigenvalues --- 0.08597 0.10175 0.10442 0.10681 0.10800 Eigenvalues --- 0.10908 0.13738 0.14638 0.14873 0.15718 Eigenvalues --- 0.17978 0.19535 0.26020 0.26397 0.26846 Eigenvalues --- 0.26901 0.27293 0.27931 0.27993 0.28060 Eigenvalues --- 0.31863 0.36910 0.37396 0.39327 0.45843 Eigenvalues --- 0.50347 0.57475 0.61625 0.74310 0.75696 Eigenvalues --- 0.77666 Eigenvectors required to have negative eigenvalues: R7 D5 D4 D11 D3 1 0.75638 0.21187 -0.20058 0.19069 -0.17795 D6 R18 D15 D12 R9 1 0.17579 -0.17243 -0.16403 0.15844 0.13791 RFO step: Lambda0=2.684104886D-05 Lambda=-2.12525275D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00559856 RMS(Int)= 0.00002636 Iteration 2 RMS(Cart)= 0.00004620 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 -0.00053 0.00000 0.00141 0.00141 2.62159 R2 2.06070 -0.00001 0.00000 -0.00007 -0.00007 2.06062 R3 2.79570 -0.00001 0.00000 0.00004 0.00004 2.79574 R4 2.63045 -0.00049 0.00000 0.00178 0.00178 2.63223 R5 2.06328 -0.00013 0.00000 -0.00018 -0.00018 2.06310 R6 2.81116 -0.00023 0.00000 0.00023 0.00023 2.81139 R7 3.64108 0.00081 0.00000 -0.01810 -0.01810 3.62298 R8 2.06056 0.00002 0.00000 0.00003 0.00003 2.06059 R9 2.66620 0.00026 0.00000 -0.00178 -0.00178 2.66442 R10 2.04926 0.00001 0.00000 0.00000 0.00000 2.04926 R11 2.81008 0.00008 0.00000 -0.00006 -0.00006 2.81002 R12 2.53218 0.00006 0.00000 -0.00001 -0.00001 2.53217 R13 2.53482 0.00003 0.00000 0.00001 0.00001 2.53483 R14 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R15 2.04205 0.00000 0.00000 0.00004 0.00004 2.04209 R16 2.04020 0.00000 0.00000 -0.00004 -0.00004 2.04015 R17 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04097 R18 2.77846 -0.00037 0.00000 0.00229 0.00229 2.78074 R19 2.69500 0.00001 0.00000 0.00033 0.00033 2.69533 A1 2.10277 0.00004 0.00000 -0.00070 -0.00071 2.10207 A2 2.08865 0.00001 0.00000 -0.00079 -0.00079 2.08786 A3 2.02909 0.00001 0.00000 -0.00010 -0.00011 2.02898 A4 2.11157 -0.00010 0.00000 -0.00033 -0.00033 2.11124 A5 2.08710 -0.00010 0.00000 -0.00064 -0.00064 2.08646 A6 1.67417 0.00046 0.00000 -0.00113 -0.00113 1.67304 A7 2.04503 0.00022 0.00000 0.00068 0.00068 2.04570 A8 1.66986 -0.00048 0.00000 -0.00104 -0.00104 1.66882 A9 1.62975 -0.00005 0.00000 0.00325 0.00325 1.63300 A10 2.10336 0.00008 0.00000 -0.00029 -0.00029 2.10306 A11 2.08983 -0.00013 0.00000 -0.00050 -0.00050 2.08933 A12 2.08302 0.00004 0.00000 0.00061 0.00061 2.08363 A13 2.05895 0.00028 0.00000 -0.00033 -0.00033 2.05863 A14 2.11209 -0.00017 0.00000 -0.00087 -0.00087 2.11122 A15 2.10096 -0.00010 0.00000 0.00090 0.00090 2.10187 A16 2.01030 -0.00001 0.00000 -0.00033 -0.00033 2.00997 A17 2.10676 -0.00002 0.00000 0.00002 0.00002 2.10679 A18 2.16603 0.00003 0.00000 0.00033 0.00033 2.16636 A19 2.01195 0.00007 0.00000 -0.00052 -0.00052 2.01143 A20 2.11843 -0.00006 0.00000 0.00047 0.00047 2.11890 A21 2.15267 -0.00001 0.00000 0.00007 0.00007 2.15274 A22 2.15409 0.00000 0.00000 -0.00009 -0.00009 2.15400 A23 2.15554 0.00000 0.00000 0.00007 0.00007 2.15561 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15876 0.00000 0.00000 0.00006 0.00006 2.15882 A26 2.15197 0.00000 0.00000 -0.00003 -0.00003 2.15194 A27 1.97241 0.00000 0.00000 -0.00003 -0.00003 1.97238 A28 2.09345 0.00162 0.00000 0.00222 0.00222 2.09568 A29 2.28224 -0.00003 0.00000 -0.00110 -0.00110 2.28114 D1 -0.02655 0.00000 0.00000 -0.00210 -0.00210 -0.02865 D2 -3.04061 0.00003 0.00000 -0.00050 -0.00050 -3.04111 D3 -2.78142 -0.00016 0.00000 0.00264 0.00264 -2.77878 D4 0.48770 -0.00013 0.00000 0.00425 0.00425 0.49195 D5 -0.47133 0.00019 0.00000 -0.00529 -0.00529 -0.47662 D6 2.65305 0.00010 0.00000 -0.00388 -0.00388 2.64917 D7 3.04114 0.00004 0.00000 -0.00062 -0.00062 3.04052 D8 -0.11766 -0.00006 0.00000 0.00079 0.00079 -0.11687 D9 2.91882 0.00002 0.00000 -0.00178 -0.00178 2.91705 D10 -0.06324 -0.00004 0.00000 0.00022 0.00022 -0.06302 D11 -0.52935 0.00014 0.00000 -0.00277 -0.00277 -0.53212 D12 2.77177 0.00007 0.00000 -0.00077 -0.00077 2.77100 D13 1.16880 0.00033 0.00000 0.00024 0.00024 1.16903 D14 -1.81327 0.00026 0.00000 0.00223 0.00223 -1.81103 D15 0.51078 -0.00010 0.00000 0.00146 0.00146 0.51224 D16 -2.61660 -0.00003 0.00000 -0.00032 -0.00032 -2.61692 D17 -2.92592 -0.00005 0.00000 0.00034 0.00034 -2.92557 D18 0.22989 0.00002 0.00000 -0.00143 -0.00143 0.22846 D19 -1.21298 -0.00059 0.00000 0.00097 0.00097 -1.21201 D20 1.94282 -0.00052 0.00000 -0.00081 -0.00081 1.94201 D21 -1.11014 -0.00039 0.00000 -0.01305 -0.01305 -1.12319 D22 3.04315 -0.00028 0.00000 -0.01231 -0.01231 3.03084 D23 0.98808 -0.00044 0.00000 -0.01334 -0.01334 0.97474 D24 0.02238 -0.00004 0.00000 -0.00011 -0.00011 0.02227 D25 3.00550 0.00001 0.00000 -0.00226 -0.00226 3.00324 D26 -2.99318 -0.00002 0.00000 0.00154 0.00154 -2.99163 D27 -0.01005 0.00004 0.00000 -0.00061 -0.00061 -0.01066 D28 -0.01520 -0.00013 0.00000 0.00233 0.00233 -0.01288 D29 -3.13921 -0.00004 0.00000 0.00088 0.00089 -3.13833 D30 3.11163 -0.00021 0.00000 0.00417 0.00417 3.11580 D31 -0.01238 -0.00011 0.00000 0.00273 0.00273 -0.00965 D32 3.12076 -0.00005 0.00000 0.00125 0.00125 3.12202 D33 -0.02318 -0.00004 0.00000 0.00147 0.00147 -0.02171 D34 -0.00530 0.00003 0.00000 -0.00068 -0.00068 -0.00598 D35 3.13394 0.00003 0.00000 -0.00046 -0.00046 3.13348 D36 -3.13128 0.00006 0.00000 -0.00079 -0.00079 -3.13206 D37 0.02093 0.00006 0.00000 -0.00108 -0.00108 0.01984 D38 -0.00831 -0.00004 0.00000 0.00073 0.00073 -0.00758 D39 -3.13929 -0.00004 0.00000 0.00043 0.00043 -3.13885 D40 -1.84911 -0.00040 0.00000 0.00363 0.00363 -1.84547 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.031236 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy= 2.794232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177752 -0.360590 -0.032781 2 6 0 -2.448127 -1.745994 -2.040946 3 6 0 -1.324663 -1.735289 0.082007 4 1 0 -0.830813 -2.279225 0.887771 5 6 0 -1.986256 -2.454623 -0.934266 6 1 0 -1.996597 -3.538926 -0.922011 7 1 0 -2.776428 -2.265265 -2.943434 8 1 0 -0.588288 0.194881 0.697309 9 6 0 -2.869072 -0.328091 -1.880717 10 6 0 -2.173261 0.419752 -0.800099 11 6 0 -3.821474 0.195722 -2.664342 12 1 0 -4.173115 1.214564 -2.574403 13 1 0 -4.315706 -0.354986 -3.451873 14 6 0 -2.427470 1.704727 -0.511134 15 1 0 -3.151311 2.305762 -1.040617 16 1 0 -1.919893 2.247904 0.272319 17 8 0 -0.713944 -1.280283 -2.712786 18 16 0 0.170926 -0.405869 -1.926826 19 8 0 0.528171 0.962730 -2.110304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750621 0.000000 3 C 1.387283 2.401919 0.000000 4 H 2.156141 3.387834 1.090417 0.000000 5 C 2.418951 1.392917 1.409950 2.164633 0.000000 6 H 3.400449 2.161134 2.170865 2.494235 1.084422 7 H 3.828243 1.091746 3.397321 4.296946 2.167252 8 H 1.090435 3.837191 2.155551 2.493250 3.411191 9 C 2.505292 1.487723 2.866652 3.952968 2.489432 10 C 1.479442 2.511116 2.478392 3.454786 2.883574 11 C 3.771453 2.458652 4.183934 5.261836 3.658622 12 H 4.232393 3.467718 4.885880 5.946780 4.575515 13 H 4.640794 2.722769 4.831136 5.888946 4.021586 14 C 2.460925 3.774682 3.660834 4.514213 4.204033 15 H 3.467002 4.232239 4.574605 5.488669 4.902032 16 H 2.729121 4.645583 4.031915 4.696783 4.855307 17 O 2.871128 1.917197 2.896701 3.738390 2.482133 18 S 2.325594 2.944213 2.835410 3.526315 3.136239 19 O 2.996239 4.024965 3.939356 4.620126 4.402693 6 7 8 9 10 6 H 0.000000 7 H 2.513264 0.000000 8 H 4.306605 4.908695 0.000000 9 C 3.462628 2.211469 3.481622 0.000000 10 C 3.964492 3.488124 2.192016 1.486996 0.000000 11 C 4.507049 2.688210 4.664138 1.339969 2.498439 12 H 5.483001 3.767776 4.959318 2.135770 2.789140 13 H 4.681446 2.505405 5.604615 2.135885 3.496026 14 C 5.277344 4.668906 2.668812 2.490605 1.341374 15 H 5.958842 4.965434 3.747704 2.778957 2.138098 16 H 5.909289 5.607442 2.483684 3.488875 2.134576 17 O 3.154923 2.297221 3.717613 2.498717 2.945861 18 S 3.940032 3.630115 2.797033 3.041342 2.728805 19 O 5.296357 4.694084 3.117493 3.641454 3.051098 11 12 13 14 15 11 C 0.000000 12 H 1.081563 0.000000 13 H 1.080625 1.803822 0.000000 14 C 2.976011 2.746746 4.056574 0.000000 15 H 2.745517 2.141797 3.774858 1.079602 0.000000 16 H 4.056037 3.774735 5.136590 1.080034 1.800983 17 O 3.440593 4.267233 3.791453 4.085795 4.647216 18 S 4.104278 4.681437 4.739011 3.634619 4.378991 19 O 4.451367 4.730845 5.196087 3.441470 4.060363 16 17 18 19 16 H 0.000000 17 O 4.776323 0.000000 18 S 4.031162 1.471505 0.000000 19 O 3.649874 2.633807 1.426307 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 0.269620 0.095436 1.457265 2 6 0 -0.903903 -1.390458 -0.537949 3 6 0 0.215107 -1.284901 1.584758 4 1 0 0.743841 -1.787060 2.395490 5 6 0 -0.396209 -2.056301 0.575208 6 1 0 -0.333864 -3.138700 0.597482 7 1 0 -1.196149 -1.938867 -1.435585 8 1 0 0.820115 0.695876 2.182163 9 6 0 -1.419021 -0.002539 -0.390809 10 6 0 -0.775512 0.800191 0.682819 11 6 0 -2.403941 0.449014 -1.179193 12 1 0 -2.823126 1.442784 -1.098656 13 1 0 -2.859704 -0.140821 -1.961578 14 6 0 -1.115433 2.067850 0.959910 15 1 0 -1.877626 2.614111 0.424932 16 1 0 -0.645848 2.651027 1.738286 17 8 0 0.795552 -0.815781 -1.214150 18 16 0 1.619380 0.123184 -0.436346 19 8 0 1.884203 1.510899 -0.632481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951526 1.1019398 0.9366323 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 349.5583927535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002341 0.000392 -0.001139 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953580951511E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0003 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 0.000006695 0.000105054 -0.000069615 2 6 0.000028328 0.000000892 -0.000097476 3 6 -0.000008294 -0.000065602 0.000000166 4 1 0.000008938 -0.000003374 -0.000005267 5 6 -0.000005073 0.000005351 0.000100216 6 1 0.000011222 -0.000005597 -0.000007256 7 1 0.000010783 0.000005870 0.000003054 8 1 0.000003003 -0.000002143 -0.000001736 9 6 0.000011114 -0.000014822 0.000031194 10 6 -0.000023107 0.000005393 0.000007899 11 6 0.000004399 0.000003039 -0.000005551 12 1 -0.000000070 0.000001872 -0.000000342 13 1 -0.000000928 -0.000000501 -0.000000677 14 6 0.000000253 0.000004472 -0.000000660 15 1 0.000001277 0.000000796 0.000000022 16 1 -0.000001613 -0.000000226 -0.000000178 17 8 -0.000154282 -0.000012353 -0.000049442 18 16 0.000165040 -0.000027056 0.000044078 19 8 -0.000057685 -0.000001064 0.000051572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165040 RMS 0.000043030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150482 RMS 0.000037899 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06192 0.00170 0.01009 0.01094 0.01346 Eigenvalues --- 0.01695 0.01815 0.01929 0.01990 0.02133 Eigenvalues --- 0.02394 0.02884 0.03926 0.04351 0.04480 Eigenvalues --- 0.04567 0.06774 0.07897 0.08279 0.08538 Eigenvalues --- 0.08597 0.10190 0.10440 0.10682 0.10801 Eigenvalues --- 0.10907 0.13741 0.14654 0.14874 0.15725 Eigenvalues --- 0.17977 0.19781 0.26023 0.26398 0.26846 Eigenvalues --- 0.26901 0.27293 0.27931 0.27998 0.28062 Eigenvalues --- 0.32202 0.36952 0.37398 0.39351 0.45858 Eigenvalues --- 0.50346 0.57476 0.61741 0.74300 0.75695 Eigenvalues --- 0.77663 Eigenvectors required to have negative eigenvalues: R7 D5 D4 D11 D6 1 0.75896 0.21437 -0.19877 0.18813 0.17739 R18 D3 D15 D12 R9 1 -0.17280 -0.16977 -0.15775 0.14525 0.13575 RFO step: Lambda0=2.209435116D-07 Lambda=-1.21232450D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109078 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62159 0.00009 0.00000 -0.00011 -0.00011 2.62147 R2 2.06062 0.00000 0.00000 0.00001 0.00001 2.06064 R3 2.79574 -0.00003 0.00000 -0.00008 -0.00008 2.79566 R4 2.63223 0.00005 0.00000 -0.00015 -0.00015 2.63209 R5 2.06310 -0.00001 0.00000 -0.00006 -0.00006 2.06304 R6 2.81139 0.00001 0.00000 -0.00006 -0.00006 2.81133 R7 3.62298 -0.00007 0.00000 0.00148 0.00148 3.62446 R8 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R9 2.66442 0.00000 0.00000 0.00019 0.00019 2.66461 R10 2.04926 0.00001 0.00000 0.00003 0.00003 2.04929 R11 2.81002 -0.00003 0.00000 -0.00005 -0.00005 2.80997 R12 2.53217 0.00000 0.00000 0.00003 0.00003 2.53221 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R15 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78074 0.00010 0.00000 -0.00004 -0.00004 2.78071 R19 2.69533 -0.00002 0.00000 0.00001 0.00001 2.69534 A1 2.10207 -0.00001 0.00000 0.00010 0.00010 2.10217 A2 2.08786 0.00001 0.00000 0.00005 0.00005 2.08791 A3 2.02898 0.00000 0.00000 0.00003 0.00003 2.02901 A4 2.11124 0.00005 0.00000 0.00015 0.00015 2.11139 A5 2.08646 -0.00001 0.00000 0.00010 0.00010 2.08656 A6 1.67304 -0.00006 0.00000 0.00023 0.00023 1.67327 A7 2.04570 -0.00004 0.00000 0.00003 0.00003 2.04574 A8 1.66882 0.00003 0.00000 -0.00046 -0.00046 1.66836 A9 1.63300 0.00003 0.00000 -0.00075 -0.00075 1.63225 A10 2.10306 0.00000 0.00000 0.00009 0.00009 2.10315 A11 2.08933 0.00001 0.00000 -0.00003 -0.00003 2.08930 A12 2.08363 -0.00001 0.00000 -0.00009 -0.00009 2.08353 A13 2.05863 -0.00004 0.00000 0.00009 0.00009 2.05872 A14 2.11122 0.00002 0.00000 -0.00005 -0.00005 2.11116 A15 2.10187 0.00002 0.00000 -0.00013 -0.00013 2.10174 A16 2.00997 0.00005 0.00000 0.00012 0.00012 2.01009 A17 2.10679 -0.00002 0.00000 -0.00005 -0.00005 2.10674 A18 2.16636 -0.00002 0.00000 -0.00007 -0.00007 2.16629 A19 2.01143 -0.00003 0.00000 0.00001 0.00001 2.01143 A20 2.11890 0.00001 0.00000 -0.00005 -0.00005 2.11885 A21 2.15274 0.00001 0.00000 0.00004 0.00004 2.15278 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.09568 -0.00011 0.00000 0.00028 0.00028 2.09595 A29 2.28114 0.00002 0.00000 -0.00010 -0.00010 2.28105 D1 -0.02865 0.00000 0.00000 -0.00013 -0.00013 -0.02878 D2 -3.04111 0.00000 0.00000 0.00020 0.00020 -3.04091 D3 -2.77878 0.00000 0.00000 -0.00066 -0.00066 -2.77945 D4 0.49195 0.00001 0.00000 -0.00034 -0.00034 0.49161 D5 -0.47662 -0.00002 0.00000 -0.00032 -0.00032 -0.47694 D6 2.64917 0.00000 0.00000 -0.00036 -0.00036 2.64881 D7 3.04052 -0.00001 0.00000 -0.00085 -0.00085 3.03967 D8 -0.11687 0.00000 0.00000 -0.00089 -0.00089 -0.11776 D9 2.91705 -0.00001 0.00000 -0.00068 -0.00068 2.91636 D10 -0.06302 0.00001 0.00000 -0.00004 -0.00004 -0.06306 D11 -0.53212 0.00000 0.00000 0.00040 0.00040 -0.53171 D12 2.77100 0.00001 0.00000 0.00105 0.00105 2.77205 D13 1.16903 -0.00001 0.00000 -0.00032 -0.00032 1.16871 D14 -1.81103 0.00001 0.00000 0.00032 0.00032 -1.81071 D15 0.51224 0.00000 0.00000 -0.00102 -0.00102 0.51122 D16 -2.61692 -0.00001 0.00000 -0.00147 -0.00147 -2.61839 D17 -2.92557 0.00002 0.00000 0.00005 0.00005 -2.92552 D18 0.22846 0.00001 0.00000 -0.00040 -0.00040 0.22805 D19 -1.21201 0.00006 0.00000 -0.00086 -0.00086 -1.21287 D20 1.94201 0.00005 0.00000 -0.00131 -0.00131 1.94070 D21 -1.12319 0.00012 0.00000 0.00262 0.00262 -1.12057 D22 3.03084 0.00008 0.00000 0.00250 0.00250 3.03334 D23 0.97474 0.00011 0.00000 0.00263 0.00263 0.97737 D24 0.02227 0.00002 0.00000 0.00030 0.00030 0.02256 D25 3.00324 0.00000 0.00000 -0.00034 -0.00034 3.00290 D26 -2.99163 0.00002 0.00000 0.00061 0.00061 -2.99103 D27 -0.01066 0.00000 0.00000 -0.00003 -0.00003 -0.01069 D28 -0.01288 0.00002 0.00000 0.00092 0.00092 -0.01196 D29 -3.13833 0.00000 0.00000 0.00096 0.00096 -3.13737 D30 3.11580 0.00003 0.00000 0.00139 0.00139 3.11719 D31 -0.00965 0.00002 0.00000 0.00143 0.00143 -0.00822 D32 3.12202 0.00001 0.00000 0.00034 0.00034 3.12236 D33 -0.02171 0.00001 0.00000 0.00036 0.00036 -0.02135 D34 -0.00598 -0.00001 0.00000 -0.00015 -0.00015 -0.00614 D35 3.13348 -0.00001 0.00000 -0.00014 -0.00014 3.13334 D36 -3.13206 -0.00001 0.00000 0.00012 0.00012 -3.13195 D37 0.01984 -0.00001 0.00000 0.00013 0.00013 0.01997 D38 -0.00758 0.00001 0.00000 0.00007 0.00007 -0.00751 D39 -3.13885 0.00001 0.00000 0.00008 0.00008 -3.13877 D40 -1.84547 0.00015 0.00000 0.00201 0.00201 -1.84346 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005362 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-4.956898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177592 -0.360257 -0.033165 2 6 0 -2.449004 -1.746213 -2.040442 3 6 0 -1.324131 -1.734916 0.081856 4 1 0 -0.829326 -2.278809 0.887070 5 6 0 -1.986433 -2.454486 -0.933925 6 1 0 -1.996223 -3.538812 -0.921650 7 1 0 -2.777312 -2.265551 -2.942850 8 1 0 -0.587531 0.195470 0.696258 9 6 0 -2.869402 -0.328138 -1.880586 10 6 0 -2.173562 0.419801 -0.800089 11 6 0 -3.821136 0.195977 -2.664850 12 1 0 -4.172193 1.215066 -2.575449 13 1 0 -4.315354 -0.354724 -3.452392 14 6 0 -2.428133 1.704638 -0.510821 15 1 0 -3.152396 2.305492 -1.039929 16 1 0 -1.920443 2.247869 0.272520 17 8 0 -0.714754 -1.279748 -2.713815 18 16 0 0.171880 -0.407559 -1.927408 19 8 0 0.527973 0.961802 -2.107467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750731 0.000000 3 C 1.387224 2.402002 0.000000 4 H 2.156146 3.387823 1.090423 0.000000 5 C 2.418964 1.392840 1.410048 2.164667 0.000000 6 H 3.400408 2.161046 2.170892 2.494138 1.084440 7 H 3.828252 1.091714 3.397375 4.296873 2.167248 8 H 1.090441 3.837282 2.155564 2.493377 3.411259 9 C 2.505238 1.487691 2.866717 3.953094 2.489409 10 C 1.479398 2.511167 2.478339 3.454848 2.883480 11 C 3.771403 2.458604 4.184229 5.262284 3.658851 12 H 4.232314 3.467677 4.886217 5.947349 4.575779 13 H 4.640764 2.722702 4.831486 5.889434 4.021884 14 C 2.460853 3.774725 3.660686 4.514215 4.203859 15 H 3.466935 4.232268 4.574478 5.488697 4.901846 16 H 2.729028 4.645628 4.031689 4.696704 4.855102 17 O 2.871509 1.917980 2.897291 3.738666 2.482979 18 S 2.326256 2.945133 2.834972 3.524951 3.136118 19 O 2.993245 4.024951 3.936459 4.616391 4.401189 6 7 8 9 10 6 H 0.000000 7 H 2.513274 0.000000 8 H 4.306611 4.908652 0.000000 9 C 3.462720 2.211437 3.481555 0.000000 10 C 3.964448 3.488131 2.192001 1.486971 0.000000 11 C 4.507517 2.688117 4.664038 1.339987 2.498387 12 H 5.483544 3.767674 4.959177 2.135785 2.789064 13 H 4.682034 2.505287 5.604522 2.135897 3.495980 14 C 5.277225 4.668950 2.668791 2.490613 1.341375 15 H 5.958743 4.965504 3.747675 2.778992 2.138099 16 H 5.909101 5.607476 2.483657 3.488869 2.134570 17 O 3.155534 2.297479 3.717667 2.498468 2.946004 18 S 3.939159 3.630564 2.797136 3.042680 2.730654 19 O 5.294644 4.694526 3.113276 3.641096 3.049802 11 12 13 14 15 11 C 0.000000 12 H 1.081562 0.000000 13 H 1.080622 1.803820 0.000000 14 C 2.975963 2.746655 4.056527 0.000000 15 H 2.745475 2.141690 3.774811 1.079601 0.000000 16 H 4.055988 3.774651 5.136542 1.080034 1.800986 17 O 3.439444 4.265809 3.790183 4.086002 4.647358 18 S 4.105150 4.682290 4.739582 3.637055 4.381675 19 O 4.451058 4.730191 5.196140 3.440879 4.060819 16 17 18 19 16 H 0.000000 17 O 4.776606 0.000000 18 S 4.033460 1.471486 0.000000 19 O 3.648705 2.633737 1.426314 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 0.270101 0.098255 1.456600 2 6 0 -0.902248 -1.392859 -0.535558 3 6 0 0.218732 -1.281972 1.585932 4 1 0 0.749720 -1.782051 2.396484 5 6 0 -0.392138 -2.056017 0.578000 6 1 0 -0.327095 -3.138249 0.601514 7 1 0 -1.193758 -1.942941 -1.432369 8 1 0 0.820265 0.700902 2.179925 9 6 0 -1.419517 -0.005587 -0.390187 10 6 0 -0.777158 0.799744 0.682147 11 6 0 -2.404984 0.443455 -1.179351 12 1 0 -2.825533 1.436767 -1.100333 13 1 0 -2.859867 -0.148169 -1.960893 14 6 0 -1.119829 2.066886 0.958219 15 1 0 -1.883713 2.610820 0.423285 16 1 0 -0.650988 2.651945 1.735629 17 8 0 0.795823 -0.814863 -1.214616 18 16 0 1.620008 0.124528 -0.437741 19 8 0 1.880811 1.513252 -0.632159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953211 1.1017134 0.9365845 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 349.5583550319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000540 -0.000162 -0.000900 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953545625561E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0003 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 0.000000919 -0.000013386 0.000019074 2 6 -0.000015863 0.000006173 0.000006366 3 6 -0.000002740 -0.000011229 -0.000004789 4 1 -0.000001378 -0.000000526 0.000000910 5 6 0.000009022 0.000001112 0.000001707 6 1 -0.000001478 0.000000204 0.000003182 7 1 -0.000002476 -0.000005062 0.000003473 8 1 -0.000000901 0.000001379 0.000000599 9 6 0.000003217 -0.000004348 -0.000003673 10 6 0.000002591 0.000003595 -0.000009665 11 6 -0.000002974 -0.000000399 0.000003801 12 1 -0.000000100 -0.000000082 0.000000060 13 1 0.000000412 0.000000243 -0.000000305 14 6 0.000001983 0.000000296 -0.000001972 15 1 -0.000000044 0.000000076 -0.000000120 16 1 0.000000711 0.000000129 -0.000000214 17 8 0.000021065 -0.000004316 -0.000032268 18 16 -0.000037376 0.000020204 0.000034100 19 8 0.000025409 0.000005936 -0.000020265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037376 RMS 0.000011026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060428 RMS 0.000010242 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05844 0.00066 0.00889 0.01070 0.01318 Eigenvalues --- 0.01693 0.01817 0.01927 0.01982 0.02135 Eigenvalues --- 0.02443 0.02882 0.04030 0.04419 0.04558 Eigenvalues --- 0.05123 0.06782 0.07913 0.08423 0.08543 Eigenvalues --- 0.08597 0.10204 0.10441 0.10682 0.10801 Eigenvalues --- 0.10908 0.13744 0.14666 0.14874 0.15729 Eigenvalues --- 0.17978 0.20109 0.26024 0.26400 0.26846 Eigenvalues --- 0.26901 0.27293 0.27932 0.28004 0.28064 Eigenvalues --- 0.32342 0.36988 0.37395 0.39371 0.45855 Eigenvalues --- 0.50340 0.57485 0.61820 0.74266 0.75691 Eigenvalues --- 0.77649 Eigenvectors required to have negative eigenvalues: R7 D5 D4 D11 D6 1 0.76228 0.20930 -0.19742 0.18640 0.17284 D3 R18 D15 D12 R9 1 -0.16890 -0.16674 -0.15977 0.14531 0.13258 RFO step: Lambda0=6.631478488D-09 Lambda=-1.08067974D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053360 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00000 0.00000 0.00005 0.00005 2.62152 R2 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R3 2.79566 0.00001 0.00000 0.00003 0.00003 2.79569 R4 2.63209 0.00001 0.00000 0.00006 0.00006 2.63214 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81133 -0.00001 0.00000 0.00000 0.00000 2.81133 R7 3.62446 0.00002 0.00000 -0.00039 -0.00039 3.62407 R8 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R9 2.66461 -0.00001 0.00000 -0.00007 -0.00007 2.66454 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00001 0.00000 0.00001 0.00001 2.80998 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78071 0.00002 0.00000 0.00006 0.00006 2.78077 R19 2.69534 0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.10217 0.00000 0.00000 -0.00003 -0.00003 2.10214 A2 2.08791 0.00000 0.00000 0.00002 0.00002 2.08792 A3 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02900 A4 2.11139 -0.00001 0.00000 -0.00004 -0.00004 2.11135 A5 2.08656 0.00000 0.00000 -0.00011 -0.00011 2.08645 A6 1.67327 0.00002 0.00000 0.00020 0.00020 1.67347 A7 2.04574 0.00001 0.00000 0.00006 0.00006 2.04580 A8 1.66836 0.00000 0.00000 -0.00002 -0.00002 1.66834 A9 1.63225 -0.00002 0.00000 0.00010 0.00010 1.63234 A10 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10314 A11 2.08930 -0.00001 0.00000 -0.00001 -0.00001 2.08929 A12 2.08353 0.00000 0.00000 0.00003 0.00003 2.08356 A13 2.05872 0.00001 0.00000 -0.00001 -0.00001 2.05871 A14 2.11116 0.00000 0.00000 0.00000 0.00000 2.11116 A15 2.10174 -0.00001 0.00000 0.00002 0.00002 2.10176 A16 2.01009 -0.00001 0.00000 -0.00002 -0.00002 2.01007 A17 2.10674 0.00001 0.00000 0.00001 0.00001 2.10675 A18 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A19 2.01143 0.00001 0.00000 -0.00001 -0.00001 2.01142 A20 2.11885 0.00000 0.00000 0.00002 0.00002 2.11887 A21 2.15278 0.00000 0.00000 0.00000 0.00000 2.15278 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.09595 0.00000 0.00000 -0.00010 -0.00010 2.09585 A29 2.28105 -0.00001 0.00000 0.00004 0.00004 2.28108 D1 -0.02878 0.00000 0.00000 0.00002 0.00002 -0.02876 D2 -3.04091 0.00000 0.00000 0.00000 0.00000 -3.04091 D3 -2.77945 0.00000 0.00000 0.00010 0.00010 -2.77934 D4 0.49161 0.00000 0.00000 0.00009 0.00009 0.49170 D5 -0.47694 0.00001 0.00000 0.00036 0.00036 -0.47658 D6 2.64881 0.00000 0.00000 0.00040 0.00040 2.64921 D7 3.03967 0.00000 0.00000 0.00044 0.00044 3.04011 D8 -0.11776 0.00000 0.00000 0.00048 0.00048 -0.11728 D9 2.91636 0.00000 0.00000 0.00008 0.00008 2.91645 D10 -0.06306 0.00000 0.00000 -0.00002 -0.00002 -0.06308 D11 -0.53171 0.00000 0.00000 -0.00022 -0.00022 -0.53193 D12 2.77205 0.00000 0.00000 -0.00032 -0.00032 2.77173 D13 1.16871 -0.00001 0.00000 -0.00001 -0.00001 1.16871 D14 -1.81071 -0.00001 0.00000 -0.00011 -0.00011 -1.81082 D15 0.51122 0.00000 0.00000 0.00065 0.00065 0.51187 D16 -2.61839 0.00000 0.00000 0.00078 0.00078 -2.61761 D17 -2.92552 0.00000 0.00000 0.00034 0.00034 -2.92518 D18 0.22805 0.00000 0.00000 0.00048 0.00048 0.22853 D19 -1.21287 -0.00001 0.00000 0.00038 0.00038 -1.21249 D20 1.94070 -0.00001 0.00000 0.00051 0.00051 1.94121 D21 -1.12057 -0.00003 0.00000 0.00009 0.00009 -1.12048 D22 3.03334 -0.00002 0.00000 0.00010 0.00010 3.03344 D23 0.97737 -0.00003 0.00000 0.00003 0.00003 0.97740 D24 0.02256 -0.00001 0.00000 -0.00015 -0.00015 0.02242 D25 3.00290 0.00000 0.00000 -0.00005 -0.00005 3.00285 D26 -2.99103 -0.00001 0.00000 -0.00016 -0.00016 -2.99119 D27 -0.01069 0.00000 0.00000 -0.00006 -0.00006 -0.01075 D28 -0.01196 -0.00001 0.00000 -0.00069 -0.00069 -0.01265 D29 -3.13737 0.00000 0.00000 -0.00073 -0.00073 -3.13810 D30 3.11719 -0.00001 0.00000 -0.00083 -0.00083 3.11636 D31 -0.00822 -0.00001 0.00000 -0.00087 -0.00087 -0.00908 D32 3.12236 0.00000 0.00000 -0.00014 -0.00014 3.12222 D33 -0.02135 0.00000 0.00000 -0.00013 -0.00013 -0.02148 D34 -0.00614 0.00000 0.00000 0.00001 0.00001 -0.00613 D35 3.13334 0.00000 0.00000 0.00002 0.00002 3.13336 D36 -3.13195 0.00000 0.00000 -0.00006 -0.00006 -3.13201 D37 0.01997 0.00000 0.00000 -0.00005 -0.00005 0.01992 D38 -0.00751 0.00000 0.00000 -0.00002 -0.00002 -0.00753 D39 -3.13877 0.00000 0.00000 -0.00001 -0.00001 -3.13879 D40 -1.84346 -0.00006 0.00000 -0.00144 -0.00144 -1.84490 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-5.071822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4794 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3928 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4877 -DE/DX = 0.0 ! ! R7 R(2,17) 1.918 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0904 -DE/DX = 0.0 ! ! R9 R(3,5) 1.41 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.34 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0806 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(14,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(3,1,8) 120.4453 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.6284 -DE/DX = 0.0 ! ! A3 A(8,1,10) 116.2538 -DE/DX = 0.0 ! ! A4 A(5,2,7) 120.9738 -DE/DX = 0.0 ! ! A5 A(5,2,9) 119.5511 -DE/DX = 0.0 ! ! A6 A(5,2,17) 95.8712 -DE/DX = 0.0 ! ! A7 A(7,2,9) 117.2122 -DE/DX = 0.0 ! ! A8 A(7,2,17) 95.59 -DE/DX = 0.0 ! ! A9 A(9,2,17) 93.521 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.5019 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.708 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3775 -DE/DX = 0.0 ! ! A13 A(2,5,3) 117.9557 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.9608 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.4209 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.1696 -DE/DX = 0.0 ! ! A17 A(2,9,11) 120.7071 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.1194 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.2466 -DE/DX = 0.0 ! ! A20 A(1,10,14) 121.4014 -DE/DX = 0.0 ! ! A21 A(9,10,14) 123.3453 -DE/DX = 0.0 ! ! A22 A(9,11,12) 123.4151 -DE/DX = 0.0 ! ! A23 A(9,11,13) 123.5075 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.0773 -DE/DX = 0.0 ! ! A25 A(10,14,15) 123.6916 -DE/DX = 0.0 ! ! A26 A(10,14,16) 123.2966 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0094 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.0893 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.6943 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -1.6491 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.2314 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -159.2506 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 28.1671 -DE/DX = 0.0 ! ! D5 D(3,1,10,9) -27.3267 -DE/DX = 0.0 ! ! D6 D(3,1,10,14) 151.7657 -DE/DX = 0.0 ! ! D7 D(8,1,10,9) 174.1603 -DE/DX = 0.0 ! ! D8 D(8,1,10,14) -6.7472 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.0954 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.6131 -DE/DX = 0.0 ! ! D11 D(9,2,5,3) -30.465 -DE/DX = 0.0 ! ! D12 D(9,2,5,6) 158.8266 -DE/DX = 0.0 ! ! D13 D(17,2,5,3) 66.9624 -DE/DX = 0.0 ! ! D14 D(17,2,5,6) -103.746 -DE/DX = 0.0 ! ! D15 D(5,2,9,10) 29.2907 -DE/DX = 0.0 ! ! D16 D(5,2,9,11) -150.0229 -DE/DX = 0.0 ! ! D17 D(7,2,9,10) -167.6201 -DE/DX = 0.0 ! ! D18 D(7,2,9,11) 13.0663 -DE/DX = 0.0 ! ! D19 D(17,2,9,10) -69.4925 -DE/DX = 0.0 ! ! D20 D(17,2,9,11) 111.1939 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) -64.2039 -DE/DX = 0.0 ! ! D22 D(7,2,17,18) 173.7976 -DE/DX = 0.0 ! ! D23 D(9,2,17,18) 55.9991 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 1.2928 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 172.0535 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -171.3733 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.6126 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -0.6853 -DE/DX = 0.0 ! ! D29 D(2,9,10,14) -179.758 -DE/DX = 0.0 ! ! D30 D(11,9,10,1) 178.6018 -DE/DX = 0.0 ! ! D31 D(11,9,10,14) -0.4709 -DE/DX = 0.0 ! ! D32 D(2,9,11,12) 178.8981 -DE/DX = 0.0 ! ! D33 D(2,9,11,13) -1.2231 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -0.3515 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 179.5272 -DE/DX = 0.0 ! ! D36 D(1,10,14,15) -179.4475 -DE/DX = 0.0 ! ! D37 D(1,10,14,16) 1.1442 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) -0.4301 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -179.8384 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -105.6227 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177592 -0.360257 -0.033165 2 6 0 -2.449004 -1.746213 -2.040442 3 6 0 -1.324131 -1.734916 0.081856 4 1 0 -0.829326 -2.278809 0.887070 5 6 0 -1.986433 -2.454486 -0.933925 6 1 0 -1.996223 -3.538812 -0.921650 7 1 0 -2.777312 -2.265551 -2.942850 8 1 0 -0.587531 0.195470 0.696258 9 6 0 -2.869402 -0.328138 -1.880586 10 6 0 -2.173562 0.419801 -0.800089 11 6 0 -3.821136 0.195977 -2.664850 12 1 0 -4.172193 1.215066 -2.575449 13 1 0 -4.315354 -0.354724 -3.452392 14 6 0 -2.428133 1.704638 -0.510821 15 1 0 -3.152396 2.305492 -1.039929 16 1 0 -1.920443 2.247869 0.272520 17 8 0 -0.714754 -1.279748 -2.713815 18 16 0 0.171880 -0.407559 -1.927408 19 8 0 0.527973 0.961802 -2.107467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750731 0.000000 3 C 1.387224 2.402002 0.000000 4 H 2.156146 3.387823 1.090423 0.000000 5 C 2.418964 1.392840 1.410048 2.164667 0.000000 6 H 3.400408 2.161046 2.170892 2.494138 1.084440 7 H 3.828252 1.091714 3.397375 4.296873 2.167248 8 H 1.090441 3.837282 2.155564 2.493377 3.411259 9 C 2.505238 1.487691 2.866717 3.953094 2.489409 10 C 1.479398 2.511167 2.478339 3.454848 2.883480 11 C 3.771403 2.458604 4.184229 5.262284 3.658851 12 H 4.232314 3.467677 4.886217 5.947349 4.575779 13 H 4.640764 2.722702 4.831486 5.889434 4.021884 14 C 2.460853 3.774725 3.660686 4.514215 4.203859 15 H 3.466935 4.232268 4.574478 5.488697 4.901846 16 H 2.729028 4.645628 4.031689 4.696704 4.855102 17 O 2.871509 1.917980 2.897291 3.738666 2.482979 18 S 2.326256 2.945133 2.834972 3.524951 3.136118 19 O 2.993245 4.024951 3.936459 4.616391 4.401189 6 7 8 9 10 6 H 0.000000 7 H 2.513274 0.000000 8 H 4.306611 4.908652 0.000000 9 C 3.462720 2.211437 3.481555 0.000000 10 C 3.964448 3.488131 2.192001 1.486971 0.000000 11 C 4.507517 2.688117 4.664038 1.339987 2.498387 12 H 5.483544 3.767674 4.959177 2.135785 2.789064 13 H 4.682034 2.505287 5.604522 2.135897 3.495980 14 C 5.277225 4.668950 2.668791 2.490613 1.341375 15 H 5.958743 4.965504 3.747675 2.778992 2.138099 16 H 5.909101 5.607476 2.483657 3.488869 2.134570 17 O 3.155534 2.297479 3.717667 2.498468 2.946004 18 S 3.939159 3.630564 2.797136 3.042680 2.730654 19 O 5.294644 4.694526 3.113276 3.641096 3.049802 11 12 13 14 15 11 C 0.000000 12 H 1.081562 0.000000 13 H 1.080622 1.803820 0.000000 14 C 2.975963 2.746655 4.056527 0.000000 15 H 2.745475 2.141690 3.774811 1.079601 0.000000 16 H 4.055988 3.774651 5.136542 1.080034 1.800986 17 O 3.439444 4.265809 3.790183 4.086002 4.647358 18 S 4.105150 4.682290 4.739582 3.637055 4.381675 19 O 4.451058 4.730191 5.196140 3.440879 4.060819 16 17 18 19 16 H 0.000000 17 O 4.776606 0.000000 18 S 4.033460 1.471486 0.000000 19 O 3.648705 2.633737 1.426314 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 0.270101 0.098255 1.456600 2 6 0 -0.902248 -1.392859 -0.535558 3 6 0 0.218732 -1.281972 1.585932 4 1 0 0.749720 -1.782051 2.396484 5 6 0 -0.392138 -2.056017 0.578000 6 1 0 -0.327095 -3.138249 0.601514 7 1 0 -1.193758 -1.942941 -1.432369 8 1 0 0.820265 0.700902 2.179925 9 6 0 -1.419517 -0.005587 -0.390187 10 6 0 -0.777158 0.799744 0.682147 11 6 0 -2.404984 0.443455 -1.179351 12 1 0 -2.825533 1.436767 -1.100333 13 1 0 -2.859867 -0.148169 -1.960893 14 6 0 -1.119829 2.066886 0.958219 15 1 0 -1.883713 2.610820 0.423285 16 1 0 -0.650988 2.651945 1.735629 17 8 0 0.795823 -0.814863 -1.214616 18 16 0 1.620008 0.124528 -0.437741 19 8 0 1.880811 1.513252 -0.632159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953211 1.1017134 0.9365845 ********************************************************************** 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 -- -1.16843 -1.10717 -1.07133 -1.01434 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74853 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60118 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53932 -0.52506 -0.51866 -0.51033 -0.49098 Alpha occ. eigenvalues -- -0.47187 -0.45400 -0.44348 -0.43330 -0.42617 Alpha occ. eigenvalues -- -0.40266 -0.36911 -0.35011 -0.30770 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02236 0.02842 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13395 0.13875 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17307 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21170 0.21470 0.21975 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23896 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345788 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877274 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005643 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863397 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339780 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856828 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832228 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021862 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930353 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838875 13 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843408 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358003 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841057 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838990 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610845 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830091 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612446 Mulliken charges: 1 1 C -0.345788 2 C 0.122726 3 C -0.005643 4 H 0.136603 5 C -0.339780 6 H 0.166722 7 H 0.143172 8 H 0.167772 9 C -0.021862 10 C 0.069647 11 C -0.319854 12 H 0.161125 13 H 0.156592 14 C -0.358003 15 H 0.158943 16 H 0.161010 17 O -0.610845 18 S 1.169909 19 O -0.612446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178017 2 C 0.265898 3 C 0.130960 5 C -0.173058 9 C -0.021862 10 C 0.069647 11 C -0.002136 14 C -0.038050 17 O -0.610845 18 S 1.169909 19 O -0.612446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6115 Y= -1.0783 Z= 1.4833 Tot= 1.9330 N-N= 3.495583550319D+02 E-N=-6.274508746361D+02 KE=-3.453936475541D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C8H8O2S1|CYP15|25-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.1775923098,-0.3602570288,-0. 0331654594|C,-2.4490044496,-1.7462127471,-2.0404415994|C,-1.3241309878 ,-1.7349160375,0.0818559231|H,-0.8293256437,-2.2788093399,0.8870699675 |C,-1.9864333364,-2.4544861533,-0.9339249979|H,-1.9962231299,-3.538812 401,-0.921649542|H,-2.7773122102,-2.265550904,-2.9428499566|H,-0.58753 12739,0.1954695478,0.6962576605|C,-2.8694024843,-0.3281383419,-1.88058 59426|C,-2.1735616203,0.4198013852,-0.8000885263|C,-3.8211363341,0.195 9766549,-2.6648499694|H,-4.1721928925,1.2150658605,-2.5754486686|H,-4. 3153535426,-0.3547239782,-3.452392269|C,-2.4281332519,1.7046381142,-0. 5108209168|H,-3.1523958985,2.305491818,-1.0399293466|H,-1.9204429271,2 .2478693243,0.2725200672|O,-0.7147537997,-1.2797480796,-2.7138148825|S ,0.1718804768,-0.4075588668,-1.9274077821|O,0.5279729256,0.9618015133, -2.1074667591||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095355|RMSD=6. 854e-009|RMSF=1.103e-005|Dipole=-0.26957,-0.4126388,0.5791779|PG=C01 [ X(C8H8O2S1)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:59:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Extension_endo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1775923098,-0.3602570288,-0.0331654594 C,0,-2.4490044496,-1.7462127471,-2.0404415994 C,0,-1.3241309878,-1.7349160375,0.0818559231 H,0,-0.8293256437,-2.2788093399,0.8870699675 C,0,-1.9864333364,-2.4544861533,-0.9339249979 H,0,-1.9962231299,-3.538812401,-0.921649542 H,0,-2.7773122102,-2.265550904,-2.9428499566 H,0,-0.5875312739,0.1954695478,0.6962576605 C,0,-2.8694024843,-0.3281383419,-1.8805859426 C,0,-2.1735616203,0.4198013852,-0.8000885263 C,0,-3.8211363341,0.1959766549,-2.6648499694 H,0,-4.1721928925,1.2150658605,-2.5754486686 H,0,-4.3153535426,-0.3547239782,-3.452392269 C,0,-2.4281332519,1.7046381142,-0.5108209168 H,0,-3.1523958985,2.305491818,-1.0399293466 H,0,-1.9204429271,2.2478693243,0.2725200672 O,0,-0.7147537997,-1.2797480796,-2.7138148825 S,0,0.1718804768,-0.4075588668,-1.9274077821 O,0,0.5279729256,0.9618015133,-2.1074667591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4794 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3928 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.918 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.41 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.34 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.4453 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.6284 calculate D2E/DX2 analytically ! ! A3 A(8,1,10) 116.2538 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 120.9738 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 119.5511 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 95.8712 calculate D2E/DX2 analytically ! ! A7 A(7,2,9) 117.2122 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.59 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 93.521 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.5019 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.708 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.3775 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 117.9557 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 120.9608 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.4209 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.1696 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 120.7071 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.1194 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.2466 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 121.4014 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.3453 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 123.4151 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 123.5075 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0773 calculate D2E/DX2 analytically ! ! A25 A(10,14,15) 123.6916 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 123.2966 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0094 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 120.0893 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.6943 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.6491 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.2314 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -159.2506 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 28.1671 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,9) -27.3267 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,14) 151.7657 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,9) 174.1603 calculate D2E/DX2 analytically ! ! D8 D(8,1,10,14) -6.7472 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.0954 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.6131 calculate D2E/DX2 analytically ! ! D11 D(9,2,5,3) -30.465 calculate D2E/DX2 analytically ! ! D12 D(9,2,5,6) 158.8266 calculate D2E/DX2 analytically ! ! D13 D(17,2,5,3) 66.9624 calculate D2E/DX2 analytically ! ! D14 D(17,2,5,6) -103.746 calculate D2E/DX2 analytically ! ! D15 D(5,2,9,10) 29.2907 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,11) -150.0229 calculate D2E/DX2 analytically ! ! D17 D(7,2,9,10) -167.6201 calculate D2E/DX2 analytically ! ! D18 D(7,2,9,11) 13.0663 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,10) -69.4925 calculate D2E/DX2 analytically ! ! D20 D(17,2,9,11) 111.1939 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) -64.2039 calculate D2E/DX2 analytically ! ! D22 D(7,2,17,18) 173.7976 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,18) 55.9991 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 1.2928 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 172.0535 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -171.3733 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.6126 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -0.6853 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) -179.758 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,1) 178.6018 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,14) -0.4709 calculate D2E/DX2 analytically ! ! D32 D(2,9,11,12) 178.8981 calculate D2E/DX2 analytically ! ! D33 D(2,9,11,13) -1.2231 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -0.3515 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 179.5272 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,15) -179.4475 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) 1.1442 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) -0.4301 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -179.8384 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -105.6227 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 -1.177592 -0.360257 -0.033165 2 6 0 -2.449004 -1.746213 -2.040442 3 6 0 -1.324131 -1.734916 0.081856 4 1 0 -0.829326 -2.278809 0.887070 5 6 0 -1.986433 -2.454486 -0.933925 6 1 0 -1.996223 -3.538812 -0.921650 7 1 0 -2.777312 -2.265551 -2.942850 8 1 0 -0.587531 0.195470 0.696258 9 6 0 -2.869402 -0.328138 -1.880586 10 6 0 -2.173562 0.419801 -0.800089 11 6 0 -3.821136 0.195977 -2.664850 12 1 0 -4.172193 1.215066 -2.575449 13 1 0 -4.315354 -0.354724 -3.452392 14 6 0 -2.428133 1.704638 -0.510821 15 1 0 -3.152396 2.305492 -1.039929 16 1 0 -1.920443 2.247869 0.272520 17 8 0 -0.714754 -1.279748 -2.713815 18 16 0 0.171880 -0.407559 -1.927408 19 8 0 0.527973 0.961802 -2.107467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750731 0.000000 3 C 1.387224 2.402002 0.000000 4 H 2.156146 3.387823 1.090423 0.000000 5 C 2.418964 1.392840 1.410048 2.164667 0.000000 6 H 3.400408 2.161046 2.170892 2.494138 1.084440 7 H 3.828252 1.091714 3.397375 4.296873 2.167248 8 H 1.090441 3.837282 2.155564 2.493377 3.411259 9 C 2.505238 1.487691 2.866717 3.953094 2.489409 10 C 1.479398 2.511167 2.478339 3.454848 2.883480 11 C 3.771403 2.458604 4.184229 5.262284 3.658851 12 H 4.232314 3.467677 4.886217 5.947349 4.575779 13 H 4.640764 2.722702 4.831486 5.889434 4.021884 14 C 2.460853 3.774725 3.660686 4.514215 4.203859 15 H 3.466935 4.232268 4.574478 5.488697 4.901846 16 H 2.729028 4.645628 4.031689 4.696704 4.855102 17 O 2.871509 1.917980 2.897291 3.738666 2.482979 18 S 2.326256 2.945133 2.834972 3.524951 3.136118 19 O 2.993245 4.024951 3.936459 4.616391 4.401189 6 7 8 9 10 6 H 0.000000 7 H 2.513274 0.000000 8 H 4.306611 4.908652 0.000000 9 C 3.462720 2.211437 3.481555 0.000000 10 C 3.964448 3.488131 2.192001 1.486971 0.000000 11 C 4.507517 2.688117 4.664038 1.339987 2.498387 12 H 5.483544 3.767674 4.959177 2.135785 2.789064 13 H 4.682034 2.505287 5.604522 2.135897 3.495980 14 C 5.277225 4.668950 2.668791 2.490613 1.341375 15 H 5.958743 4.965504 3.747675 2.778992 2.138099 16 H 5.909101 5.607476 2.483657 3.488869 2.134570 17 O 3.155534 2.297479 3.717667 2.498468 2.946004 18 S 3.939159 3.630564 2.797136 3.042680 2.730654 19 O 5.294644 4.694526 3.113276 3.641096 3.049802 11 12 13 14 15 11 C 0.000000 12 H 1.081562 0.000000 13 H 1.080622 1.803820 0.000000 14 C 2.975963 2.746655 4.056527 0.000000 15 H 2.745475 2.141690 3.774811 1.079601 0.000000 16 H 4.055988 3.774651 5.136542 1.080034 1.800986 17 O 3.439444 4.265809 3.790183 4.086002 4.647358 18 S 4.105150 4.682290 4.739582 3.637055 4.381675 19 O 4.451058 4.730191 5.196140 3.440879 4.060819 16 17 18 19 16 H 0.000000 17 O 4.776606 0.000000 18 S 4.033460 1.471486 0.000000 19 O 3.648705 2.633737 1.426314 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 0.270101 0.098255 1.456600 2 6 0 -0.902248 -1.392859 -0.535558 3 6 0 0.218732 -1.281972 1.585932 4 1 0 0.749720 -1.782051 2.396484 5 6 0 -0.392138 -2.056017 0.578000 6 1 0 -0.327095 -3.138249 0.601514 7 1 0 -1.193758 -1.942941 -1.432369 8 1 0 0.820265 0.700902 2.179925 9 6 0 -1.419517 -0.005587 -0.390187 10 6 0 -0.777158 0.799744 0.682147 11 6 0 -2.404984 0.443455 -1.179351 12 1 0 -2.825533 1.436767 -1.100333 13 1 0 -2.859867 -0.148169 -1.960893 14 6 0 -1.119829 2.066886 0.958219 15 1 0 -1.883713 2.610820 0.423285 16 1 0 -0.650988 2.651945 1.735629 17 8 0 0.795823 -0.814863 -1.214616 18 16 0 1.620008 0.124528 -0.437741 19 8 0 1.880811 1.513252 -0.632159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953211 1.1017134 0.9365845 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 349.5583550319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953545624884E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.76D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.25D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16843 -1.10717 -1.07133 -1.01434 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74853 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60118 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53932 -0.52506 -0.51866 -0.51033 -0.49098 Alpha occ. eigenvalues -- -0.47187 -0.45400 -0.44348 -0.43330 -0.42617 Alpha occ. eigenvalues -- -0.40266 -0.36911 -0.35011 -0.30770 Alpha virt. eigenvalues -- -0.03076 -0.01504 0.02236 0.02842 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13395 0.13875 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17307 0.18841 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20987 0.21170 0.21470 0.21975 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22843 0.23896 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345788 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877274 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005643 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863397 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339780 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856828 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832228 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021862 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930353 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319854 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838875 13 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843408 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358003 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841057 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838990 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610845 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830091 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612446 Mulliken charges: 1 1 C -0.345788 2 C 0.122726 3 C -0.005643 4 H 0.136603 5 C -0.339780 6 H 0.166722 7 H 0.143172 8 H 0.167772 9 C -0.021862 10 C 0.069647 11 C -0.319854 12 H 0.161125 13 H 0.156592 14 C -0.358003 15 H 0.158943 16 H 0.161010 17 O -0.610845 18 S 1.169909 19 O -0.612446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178017 2 C 0.265898 3 C 0.130960 5 C -0.173058 9 C -0.021862 10 C 0.069647 11 C -0.002136 14 C -0.038050 17 O -0.610845 18 S 1.169909 19 O -0.612446 APT charges: 1 1 C -0.604574 2 C 0.317589 3 C 0.315962 4 H 0.156093 5 C -0.749277 6 H 0.217126 7 H 0.142607 8 H 0.180108 9 C -0.021351 10 C 0.124492 11 C -0.384166 12 H 0.162696 13 H 0.211945 14 C -0.441886 15 H 0.158393 16 H 0.213616 17 O -0.518653 18 S 1.197265 19 O -0.677982 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.424466 2 C 0.460196 3 C 0.472055 5 C -0.532150 9 C -0.021351 10 C 0.124492 11 C -0.009525 14 C -0.069877 17 O -0.518653 18 S 1.197265 19 O -0.677982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6115 Y= -1.0783 Z= 1.4833 Tot= 1.9330 N-N= 3.495583550319D+02 E-N=-6.274508746113D+02 KE=-3.453936475798D+01 Exact polarizability: 93.786 11.139 130.107 19.068 6.247 92.239 Approx polarizability: 69.679 17.829 123.352 17.774 5.528 75.230 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 --- -482.6000 -1.9970 -1.8856 -0.0535 0.0313 0.3191 Low frequencies --- 1.8941 53.3632 97.5792 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9240495 14.0446477 46.6193708 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 -- -482.6000 53.3632 97.5792 Red. masses -- 9.3118 4.0850 6.4747 Frc consts -- 1.2778 0.0069 0.0363 IR Inten -- 36.8104 0.2378 1.9921 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 2 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 3 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 4 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 5 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 6 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 7 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 8 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 9 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 10 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 13 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 14 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.07 -0.14 15 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 16 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6566 181.3064 222.1568 Red. masses -- 6.8139 10.3286 5.5459 Frc consts -- 0.0863 0.2000 0.1613 IR Inten -- 5.2092 0.3218 14.9517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 2 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 3 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 4 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 5 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 6 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 7 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 8 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.01 0.34 9 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 10 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 11 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 12 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 13 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 14 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 15 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 16 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 17 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.02 -0.16 18 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8101 296.6380 327.8603 Red. masses -- 4.6258 11.4337 3.0788 Frc consts -- 0.1742 0.5928 0.1950 IR Inten -- 13.9275 40.6626 16.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 3 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 4 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 5 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 6 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 9 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 10 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 12 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 13 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 14 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 15 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.19 -0.28 -0.37 16 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 17 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 18 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 10 11 12 A A A Frequencies -- 334.9442 401.4511 427.4079 Red. masses -- 7.2345 2.5832 3.0214 Frc consts -- 0.4782 0.2453 0.3252 IR Inten -- 71.8501 0.0322 2.6717 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 4 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 5 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 6 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 7 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 8 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 6 0.14 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 10 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 12 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 13 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 14 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 15 1 -0.17 -0.22 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 16 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 16 -0.20 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3218 490.9755 550.0809 Red. masses -- 2.7425 3.6170 3.3713 Frc consts -- 0.3350 0.5137 0.6010 IR Inten -- 7.1916 3.2531 3.2696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 3 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 4 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 5 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 6 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 8 1 -0.08 0.10 0.02 0.16 -0.03 0.05 0.02 0.13 0.17 9 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 10 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 12 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 13 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 14 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 15 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 16 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 17 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 18 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8344 603.7223 720.9588 Red. masses -- 1.1844 1.4059 3.5488 Frc consts -- 0.2486 0.3019 1.0868 IR Inten -- 5.4567 5.3264 5.5889 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 2 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 3 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 4 1 -0.11 0.02 0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 5 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 6 1 0.13 0.02 -0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 7 1 -0.09 -0.02 0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 8 1 0.15 0.03 -0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 9 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 10 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 11 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 12 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 0.06 0.00 0.00 13 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 14 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 15 1 0.43 0.19 -0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 16 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 17 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3352 823.6027 840.7503 Red. masses -- 1.4022 5.1093 2.8452 Frc consts -- 0.5018 2.0420 1.1849 IR Inten -- 112.2042 0.7722 1.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 4 1 0.35 -0.03 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 5 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 6 1 0.44 0.01 -0.22 -0.26 0.26 -0.07 0.30 0.07 -0.31 7 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 10 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 13 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 14 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 15 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 16 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 17 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1772 916.8149 947.1544 Red. masses -- 2.6354 1.4189 1.5576 Frc consts -- 1.1382 0.7027 0.8233 IR Inten -- 6.6235 2.7907 7.9047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 2 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 3 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 4 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 5 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 6 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 7 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 9 6 0.01 0.03 0.04 -0.02 0.01 0.02 0.00 0.04 0.00 10 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 11 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 13 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 14 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 15 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 16 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 17 8 0.10 0.15 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 18 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.9034 980.5331 989.3644 Red. masses -- 1.5538 1.5752 1.5626 Frc consts -- 0.8260 0.8923 0.9012 IR Inten -- 4.4806 2.6749 47.8222 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 2 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 4 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 5 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 6 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 7 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 8 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 10 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 13 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 14 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 15 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 16 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5585 1039.6153 1138.6068 Red. masses -- 1.3860 1.3606 1.5367 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0711 102.9162 7.8783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 4 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 6 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 7 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 8 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 10 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 11 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 13 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 14 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 15 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 16 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1957 1168.1060 1182.6696 Red. masses -- 1.4807 9.6222 1.0942 Frc consts -- 1.1461 7.7355 0.9017 IR Inten -- 31.9184 180.8138 7.8333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 2 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.01 0.00 -0.03 3 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 4 1 0.14 0.45 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 5 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 6 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 7 1 -0.20 0.34 -0.24 0.24 -0.09 -0.03 0.07 -0.20 0.07 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 10 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 13 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 15 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 16 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 17 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 18 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9585 1305.8699 1328.8589 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3014 IR Inten -- 0.6715 15.7537 19.1542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 2 6 0.01 0.02 0.04 -0.02 0.09 0.00 0.01 0.01 0.04 3 6 0.01 0.02 0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 4 1 0.02 0.04 0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 5 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 6 1 -0.02 0.02 -0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 7 1 -0.26 0.55 -0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 8 1 0.30 -0.56 0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 9 6 0.01 -0.11 -0.06 -0.02 -0.05 -0.04 0.02 -0.08 -0.02 10 6 -0.08 0.00 -0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 11 6 0.01 0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 12 1 -0.07 -0.02 -0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 13 1 0.11 -0.11 0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 14 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 15 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 0.10 0.41 0.31 16 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5293 1371.1413 1433.9959 Red. masses -- 1.3759 2.4255 4.2634 Frc consts -- 1.4655 2.6867 5.1654 IR Inten -- 4.7527 26.3367 10.0288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 2 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 4 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 5 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 6 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.02 0.19 -0.15 0.34 7 1 -0.08 0.12 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 10 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 11 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 1 0.28 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 13 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 14 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 15 1 0.09 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 16 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2336 1600.4664 1761.1727 Red. masses -- 9.7129 8.6324 9.9172 Frc consts -- 12.7260 13.0279 18.1236 IR Inten -- 233.4078 50.8386 3.2417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 -0.09 -0.05 0.43 -0.05 0.04 -0.05 0.03 2 6 0.21 -0.11 0.22 0.16 -0.22 0.26 0.00 -0.02 -0.01 3 6 0.18 0.41 0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 4 1 -0.06 0.01 0.09 0.18 0.20 0.21 0.00 0.00 0.03 5 6 -0.26 -0.06 -0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 6 1 -0.07 0.00 0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 7 1 0.09 -0.15 0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 8 1 -0.07 -0.28 0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 9 6 -0.03 0.01 -0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 10 6 0.02 0.02 0.07 0.02 0.01 0.03 -0.15 0.63 0.15 11 6 -0.02 0.02 -0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 12 1 0.02 0.03 0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 13 1 0.00 -0.02 0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 14 6 -0.01 -0.01 -0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 15 1 0.01 0.07 0.01 0.05 0.00 0.04 0.19 -0.14 0.14 16 1 0.01 -0.05 0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 17 8 -0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6215 2723.0414 2728.1467 Red. masses -- 9.8017 1.0946 1.0950 Frc consts -- 18.0440 4.7818 4.8015 IR Inten -- 3.6889 37.0354 40.8630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 8 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 0.06 0.07 0.08 9 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 12 1 -0.09 0.27 0.03 -0.31 0.65 0.02 -0.03 0.07 0.00 13 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 0.03 0.04 0.05 14 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 0.06 0.00 0.06 15 1 0.07 -0.05 0.05 0.05 -0.04 0.04 -0.50 0.40 -0.33 16 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 -0.26 -0.40 -0.47 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1271 2743.3504 2753.0348 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1624 23.7623 127.2201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 2 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 4 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 7 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 13 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 15 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 16 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0398 2779.5114 2788.2689 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3767 220.4646 122.7729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 12 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 13 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 15 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 0.43 -0.30 0.30 16 1 0.01 0.01 0.01 -0.14 -0.18 -0.24 -0.28 -0.35 -0.47 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.277111638.122251926.93908 X 0.99021 -0.11622 0.07728 Y 0.11470 0.99311 0.02394 Z -0.07953 -0.01484 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29532 1.10171 0.93658 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.1 (Joules/Mol) 82.37024 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.78 140.39 211.01 260.86 319.63 (Kelvin) 363.74 426.80 471.72 481.91 577.60 614.94 655.11 706.40 791.44 858.71 868.62 1037.30 1121.29 1184.98 1209.65 1231.85 1319.09 1362.74 1366.70 1410.77 1423.47 1479.86 1495.77 1638.20 1649.12 1680.64 1701.60 1789.78 1878.85 1911.93 1934.48 1972.76 2063.20 2145.55 2302.71 2533.93 2543.21 3917.84 3925.19 3936.67 3947.06 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142464 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.803 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.673 Vibration 1 0.596 1.976 4.689 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.140 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115984D-43 -43.935602 -101.165463 Total V=0 0.276779D+17 16.442133 37.859410 Vib (Bot) 0.180473D-57 -57.743589 -132.959527 Vib (Bot) 1 0.387258D+01 0.588001 1.353922 Vib (Bot) 2 0.210416D+01 0.323080 0.743918 Vib (Bot) 3 0.138393D+01 0.141114 0.324928 Vib (Bot) 4 0.110730D+01 0.044264 0.101921 Vib (Bot) 5 0.889571D+00 -0.050819 -0.117016 Vib (Bot) 6 0.770977D+00 -0.112959 -0.260097 Vib (Bot) 7 0.642315D+00 -0.192252 -0.442676 Vib (Bot) 8 0.570644D+00 -0.243635 -0.560990 Vib (Bot) 9 0.556138D+00 -0.254817 -0.586739 Vib (Bot) 10 0.443508D+00 -0.353098 -0.813039 Vib (Bot) 11 0.408487D+00 -0.388822 -0.895295 Vib (Bot) 12 0.374997D+00 -0.425972 -0.980836 Vib (Bot) 13 0.337420D+00 -0.471830 -1.086428 Vib (Bot) 14 0.285268D+00 -0.544747 -1.254327 Vib (Bot) 15 0.251000D+00 -0.600325 -1.382300 Vib (Bot) 16 0.246385D+00 -0.608387 -1.400862 Vib (V=0) 0.430672D+03 2.634147 6.065347 Vib (V=0) 1 0.440473D+01 0.643919 1.482679 Vib (V=0) 2 0.266275D+01 0.425331 0.979361 Vib (V=0) 3 0.197148D+01 0.294793 0.678787 Vib (V=0) 4 0.171495D+01 0.234252 0.539384 Vib (V=0) 5 0.152046D+01 0.181975 0.419012 Vib (V=0) 6 0.141892D+01 0.151956 0.349893 Vib (V=0) 7 0.131398D+01 0.118590 0.273063 Vib (V=0) 8 0.125871D+01 0.099924 0.230084 Vib (V=0) 9 0.124786D+01 0.096165 0.221427 Vib (V=0) 10 0.116836D+01 0.067575 0.155598 Vib (V=0) 11 0.114565D+01 0.059051 0.135971 Vib (V=0) 12 0.112500D+01 0.051152 0.117782 Vib (V=0) 13 0.110320D+01 0.042655 0.098216 Vib (V=0) 14 0.107565D+01 0.031673 0.072929 Vib (V=0) 15 0.105947D+01 0.025087 0.057764 Vib (V=0) 16 0.105741D+01 0.024243 0.055822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750710D+06 5.875472 13.528775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000917 -0.000013389 0.000019077 2 6 -0.000015867 0.000006172 0.000006368 3 6 -0.000002738 -0.000011226 -0.000004788 4 1 -0.000001377 -0.000000526 0.000000909 5 6 0.000009020 0.000001112 0.000001703 6 1 -0.000001477 0.000000204 0.000003182 7 1 -0.000002476 -0.000005061 0.000003474 8 1 -0.000000901 0.000001379 0.000000599 9 6 0.000003217 -0.000004349 -0.000003672 10 6 0.000002591 0.000003594 -0.000009668 11 6 -0.000002974 -0.000000398 0.000003800 12 1 -0.000000100 -0.000000082 0.000000060 13 1 0.000000412 0.000000243 -0.000000305 14 6 0.000001984 0.000000296 -0.000001971 15 1 -0.000000045 0.000000076 -0.000000120 16 1 0.000000711 0.000000130 -0.000000214 17 8 0.000021067 -0.000004317 -0.000032266 18 16 -0.000037374 0.000020206 0.000034099 19 8 0.000025408 0.000005936 -0.000020267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037374 RMS 0.000011026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060429 RMS 0.000010242 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 --- -0.07492 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02529 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05456 0.07220 0.07908 0.08491 0.08531 Eigenvalues --- 0.08609 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13987 0.14736 0.15124 0.16088 Eigenvalues --- 0.18492 0.22379 0.25907 0.26449 0.26827 Eigenvalues --- 0.26896 0.27040 0.27598 0.27924 0.28068 Eigenvalues --- 0.28517 0.36633 0.37092 0.39172 0.44805 Eigenvalues --- 0.50192 0.53865 0.62497 0.75611 0.76643 Eigenvalues --- 0.81644 Eigenvectors required to have negative eigenvalues: R7 R18 D5 D4 R9 1 0.76462 -0.23243 0.18915 -0.18354 0.16938 D3 R4 R1 D11 D6 1 -0.16464 -0.16221 -0.15553 0.15019 0.14117 Angle between quadratic step and forces= 71.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075960 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00000 0.00000 0.00005 0.00005 2.62153 R2 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R3 2.79566 0.00001 0.00000 0.00002 0.00002 2.79568 R4 2.63209 0.00001 0.00000 0.00006 0.00006 2.63214 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81133 -0.00001 0.00000 0.00000 0.00000 2.81132 R7 3.62446 0.00002 0.00000 -0.00021 -0.00021 3.62425 R8 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R9 2.66461 -0.00001 0.00000 -0.00007 -0.00007 2.66454 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00001 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78071 0.00002 0.00000 0.00008 0.00008 2.78079 R19 2.69534 0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.10217 0.00000 0.00000 -0.00004 -0.00004 2.10212 A2 2.08791 0.00000 0.00000 0.00007 0.00007 2.08798 A3 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A4 2.11139 -0.00001 0.00000 -0.00005 -0.00005 2.11134 A5 2.08656 0.00000 0.00000 -0.00009 -0.00009 2.08647 A6 1.67327 0.00002 0.00000 0.00013 0.00013 1.67339 A7 2.04574 0.00001 0.00000 0.00005 0.00006 2.04579 A8 1.66836 0.00000 0.00000 0.00005 0.00005 1.66841 A9 1.63225 -0.00002 0.00000 0.00011 0.00011 1.63235 A10 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A11 2.08930 -0.00001 0.00000 0.00000 0.00000 2.08930 A12 2.08353 0.00000 0.00000 0.00003 0.00003 2.08356 A13 2.05872 0.00001 0.00000 0.00001 0.00001 2.05872 A14 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A15 2.10174 -0.00001 0.00000 0.00001 0.00001 2.10176 A16 2.01009 -0.00001 0.00000 -0.00002 -0.00002 2.01007 A17 2.10674 0.00001 0.00000 0.00001 0.00001 2.10675 A18 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A19 2.01143 0.00001 0.00000 0.00000 0.00000 2.01144 A20 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.09595 0.00000 0.00000 -0.00012 -0.00012 2.09583 A29 2.28105 -0.00001 0.00000 0.00004 0.00004 2.28108 D1 -0.02878 0.00000 0.00000 0.00002 0.00002 -0.02877 D2 -3.04091 0.00000 0.00000 -0.00004 -0.00004 -3.04095 D3 -2.77945 0.00000 0.00000 0.00000 0.00000 -2.77944 D4 0.49161 0.00000 0.00000 -0.00005 -0.00005 0.49156 D5 -0.47694 0.00001 0.00000 0.00069 0.00069 -0.47625 D6 2.64881 0.00000 0.00000 0.00082 0.00082 2.64963 D7 3.03967 0.00000 0.00000 0.00068 0.00068 3.04035 D8 -0.11776 0.00000 0.00000 0.00081 0.00081 -0.11695 D9 2.91636 0.00000 0.00000 0.00021 0.00021 2.91657 D10 -0.06306 0.00000 0.00000 0.00003 0.00003 -0.06303 D11 -0.53171 0.00000 0.00000 -0.00010 -0.00010 -0.53181 D12 2.77205 0.00000 0.00000 -0.00027 -0.00027 2.77177 D13 1.16871 -0.00001 0.00000 0.00008 0.00008 1.16880 D14 -1.81071 -0.00001 0.00000 -0.00009 -0.00009 -1.81080 D15 0.51122 0.00000 0.00000 0.00073 0.00073 0.51195 D16 -2.61839 0.00000 0.00000 0.00091 0.00091 -2.61748 D17 -2.92552 0.00000 0.00000 0.00042 0.00042 -2.92510 D18 0.22805 0.00000 0.00000 0.00060 0.00060 0.22865 D19 -1.21287 -0.00001 0.00000 0.00054 0.00054 -1.21234 D20 1.94070 -0.00001 0.00000 0.00072 0.00072 1.94142 D21 -1.12057 -0.00003 0.00000 0.00020 0.00020 -1.12037 D22 3.03334 -0.00002 0.00000 0.00021 0.00021 3.03355 D23 0.97737 -0.00003 0.00000 0.00014 0.00014 0.97750 D24 0.02256 -0.00001 0.00000 -0.00023 -0.00023 0.02233 D25 3.00290 0.00000 0.00000 -0.00006 -0.00006 3.00284 D26 -2.99103 -0.00001 0.00000 -0.00028 -0.00028 -2.99131 D27 -0.01069 0.00000 0.00000 -0.00011 -0.00011 -0.01080 D28 -0.01196 -0.00001 0.00000 -0.00098 -0.00098 -0.01294 D29 -3.13737 0.00000 0.00000 -0.00111 -0.00111 -3.13848 D30 3.11719 -0.00001 0.00000 -0.00117 -0.00117 3.11602 D31 -0.00822 -0.00001 0.00000 -0.00130 -0.00130 -0.00952 D32 3.12236 0.00000 0.00000 -0.00018 -0.00018 3.12218 D33 -0.02135 0.00000 0.00000 -0.00018 -0.00018 -0.02153 D34 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D35 3.13334 0.00000 0.00000 0.00002 0.00002 3.13336 D36 -3.13195 0.00000 0.00000 -0.00013 -0.00013 -3.13208 D37 0.01997 0.00000 0.00000 -0.00012 -0.00012 0.01985 D38 -0.00751 0.00000 0.00000 0.00001 0.00001 -0.00750 D39 -3.13877 0.00000 0.00000 0.00002 0.00002 -3.13875 D40 -1.84346 -0.00006 0.00000 -0.00148 -0.00148 -1.84495 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:59:43 2018.