Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8704. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16C.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 -4.75884 -1.46302 0. C -3.69485 -1.74821 -0.78873 C -2.71819 -0.7258 -1.1537 C -2.92855 0.61993 -0.63938 C -4.07132 0.855 0.23175 C -4.95425 -0.12966 0.52696 H -1.37517 -2.08827 -2.12806 H -5.49237 -2.22484 0.26391 H -3.53265 -2.75124 -1.18124 C -1.57328 -1.06749 -1.83314 C -1.98808 1.60455 -0.83906 H -4.19461 1.86313 0.62813 H -5.81839 0.04591 1.16334 S -0.13629 -0.64793 0.04276 H -2.01475 2.54104 -0.29345 H -1.28888 1.60424 -1.66962 H -0.97569 -0.35263 -2.38159 O -0.44127 0.77448 0.11924 O -0.39982 -1.70833 0.95557 Add virtual bond connecting atoms O18 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O18 and H16 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4559 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3745 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.0 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.4567 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.4238 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8003 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4895 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7095 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5588 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3711 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0698 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.531 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4376 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6517 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2921 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7519 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5087 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6285 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1004 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2668 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1495 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9831 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8661 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.4897 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 123.147 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 112.6265 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 121.883 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.4302 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 99.3272 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 113.6462 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 97.839 calculate D2E/DX2 analytically ! ! A27 A(18,14,19) 130.9054 calculate D2E/DX2 analytically ! ! A28 A(11,18,14) 122.8207 calculate D2E/DX2 analytically ! ! A29 A(14,18,16) 114.6067 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3038 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4052 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3948 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1983 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.3958 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.908 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3138 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0747 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 172.9674 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7334 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.2244 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6613 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0257 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.2911 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.0733 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.0955 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 160.9606 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 173.8459 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) -26.289 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.4117 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3376 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7954 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.954 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,15) -166.5304 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 25.8842 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -61.167 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 5.6646 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -161.9208 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 111.028 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4879 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9342 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2926 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2854 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,14) 39.9444 calculate D2E/DX2 analytically ! ! D36 D(15,11,18,14) 164.2028 calculate D2E/DX2 analytically ! ! D37 D(19,14,18,11) -100.7285 calculate D2E/DX2 analytically ! ! D38 D(19,14,18,16) -133.9031 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.758842 -1.463022 0.000000 2 6 0 -3.694850 -1.748214 -0.788732 3 6 0 -2.718189 -0.725799 -1.153704 4 6 0 -2.928549 0.619933 -0.639382 5 6 0 -4.071318 0.854996 0.231750 6 6 0 -4.954246 -0.129663 0.526960 7 1 0 -1.375173 -2.088272 -2.128064 8 1 0 -5.492373 -2.224841 0.263910 9 1 0 -3.532646 -2.751236 -1.181238 10 6 0 -1.573283 -1.067494 -1.833142 11 6 0 -1.988080 1.604549 -0.839063 12 1 0 -4.194606 1.863127 0.628127 13 1 0 -5.818392 0.045911 1.163338 14 16 0 -0.136286 -0.647927 0.042758 15 1 0 -2.014751 2.541038 -0.293447 16 1 0 -1.288877 1.604236 -1.669618 17 1 0 -0.975689 -0.352632 -2.381589 18 8 0 -0.441266 0.774480 0.119244 19 8 0 -0.399821 -1.708326 0.955574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354811 0.000000 3 C 2.457396 1.460275 0.000000 4 C 2.845608 2.493520 1.455944 0.000000 5 C 2.428910 2.821314 2.499871 1.456038 0.000000 6 C 1.446968 2.436561 2.860063 2.454729 1.355088 7 H 4.045839 2.700065 2.146952 3.458833 4.636890 8 H 1.089993 2.136894 3.457290 3.934701 3.392024 9 H 2.135035 1.089231 2.183230 3.467466 3.910449 10 C 3.696571 2.460735 1.374482 2.471683 3.768279 11 C 4.217955 3.762528 2.462231 1.376162 2.459339 12 H 3.431643 3.911397 3.472358 2.180599 1.090249 13 H 2.180110 3.396895 3.946578 3.454055 2.138865 14 S 4.694063 3.816462 2.846719 3.141579 4.216512 15 H 4.862987 4.633112 3.450665 2.155306 2.710726 16 H 4.923043 4.219430 2.781755 2.172271 3.452324 17 H 4.606211 3.446546 2.164084 2.791922 4.227390 18 O 4.864370 4.215948 3.009254 2.604990 3.632687 19 O 4.469268 3.728460 3.284698 3.789346 4.535905 6 7 8 9 10 6 C 0.000000 7 H 4.867758 0.000000 8 H 2.179116 4.763562 0.000000 9 H 3.436791 2.447589 2.491199 0.000000 10 C 4.228536 1.080840 4.593076 2.664408 0.000000 11 C 3.697520 3.959054 5.306679 4.634181 2.880983 12 H 2.135064 5.582056 4.304455 5.000434 4.638720 13 H 1.087452 5.927078 2.464056 4.306472 5.314086 14 S 4.869886 2.884771 5.587775 4.178198 2.400000 15 H 4.055409 5.020497 5.926053 5.576768 3.948045 16 H 4.611539 3.721859 6.005809 4.923733 2.691796 17 H 4.933385 1.798974 5.559161 3.705695 1.081175 18 O 4.620681 3.757383 5.876269 4.866062 2.913098 19 O 4.839284 3.256454 5.165198 3.932966 3.092671 11 12 13 14 15 11 C 0.000000 12 H 2.662380 0.000000 13 H 4.594589 2.495076 0.000000 14 S 3.046374 4.808119 5.832961 0.000000 15 H 1.084168 2.461835 4.776564 3.716337 0.000000 16 H 1.085683 3.713478 5.565117 3.054985 1.816133 17 H 2.689773 4.932485 6.014742 2.582490 3.716627 18 O 2.000000 3.941025 5.525797 1.456745 2.401436 19 O 4.088818 5.221388 5.699248 1.423773 4.714355 16 17 18 19 16 H 0.000000 17 H 2.105783 0.000000 18 O 2.146385 2.794665 0.000000 19 O 4.319157 3.647765 2.620208 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 2.557411 -1.104743 -0.264634 2 6 0 1.493419 -1.389935 0.524098 3 6 0 0.516758 -0.367520 0.889070 4 6 0 0.727118 0.978212 0.374748 5 6 0 1.869887 1.213275 -0.496384 6 6 0 2.752815 0.228616 -0.791594 7 1 0 -0.826258 -1.729993 1.863430 8 1 0 3.290942 -1.866562 -0.528544 9 1 0 1.331215 -2.392957 0.916604 10 6 0 -0.628148 -0.709215 1.568508 11 6 0 -0.213351 1.962828 0.574429 12 1 0 1.993175 2.221406 -0.892761 13 1 0 3.616961 0.404190 -1.427972 14 16 0 -2.065145 -0.289648 -0.307392 15 1 0 -0.186680 2.899317 0.028813 16 1 0 -0.912554 1.962515 1.404984 17 1 0 -1.225742 0.005647 2.116955 18 8 0 -1.760165 1.132759 -0.383878 19 8 0 -1.801610 -1.350047 -1.220208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6538761 0.8076181 0.6945508 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2150912005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503991105302E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.00D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.85D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.21D-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 -- -1.16904 -1.09742 -1.08406 -1.01330 -0.98676 Alpha occ. eigenvalues -- -0.90047 -0.84436 -0.77143 -0.75028 -0.71331 Alpha occ. eigenvalues -- -0.63110 -0.60885 -0.58882 -0.56831 -0.54589 Alpha occ. eigenvalues -- -0.53563 -0.52461 -0.51720 -0.50978 -0.49442 Alpha occ. eigenvalues -- -0.47792 -0.45355 -0.44419 -0.43185 -0.42725 Alpha occ. eigenvalues -- -0.39682 -0.37452 -0.34297 -0.30781 Alpha virt. eigenvalues -- -0.03030 -0.01398 0.01954 0.03311 0.04591 Alpha virt. eigenvalues -- 0.09471 0.10280 0.14430 0.14603 0.16291 Alpha virt. eigenvalues -- 0.17248 0.18421 0.18877 0.19560 0.20825 Alpha virt. eigenvalues -- 0.20996 0.21210 0.21602 0.21708 0.22555 Alpha virt. eigenvalues -- 0.22799 0.22944 0.23677 0.27933 0.28911 Alpha virt. eigenvalues -- 0.29463 0.30084 0.33085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057226 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246226 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801742 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172037 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070178 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216841 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828122 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858830 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839380 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.537517 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 0.846984 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.819290 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854238 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853387 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829988 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.631260 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.607601 Mulliken charges: 1 1 C -0.057226 2 C -0.246226 3 C 0.198258 4 C -0.172037 5 C -0.070178 6 C -0.216841 7 H 0.171878 8 H 0.141170 9 H 0.160620 10 C -0.537517 11 C -0.070267 12 H 0.141115 13 H 0.153016 14 S 1.180710 15 H 0.145762 16 H 0.146613 17 H 0.170012 18 O -0.631260 19 O -0.607601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083944 2 C -0.085606 3 C 0.198258 4 C -0.172037 5 C 0.070937 6 C -0.063825 10 C -0.195627 11 C 0.222108 14 S 1.180710 18 O -0.631260 19 O -0.607601 APT charges: 1 1 C -0.057226 2 C -0.246226 3 C 0.198258 4 C -0.172037 5 C -0.070178 6 C -0.216841 7 H 0.171878 8 H 0.141170 9 H 0.160620 10 C -0.537517 11 C -0.070267 12 H 0.141115 13 H 0.153016 14 S 1.180710 15 H 0.145762 16 H 0.146613 17 H 0.170012 18 O -0.631260 19 O -0.607601 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083944 2 C -0.085606 3 C 0.198258 4 C -0.172037 5 C 0.070937 6 C -0.063825 10 C -0.195627 11 C 0.222108 14 S 1.180710 18 O -0.631260 19 O -0.607601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0133 Y= 1.5115 Z= 2.2679 Tot= 2.7254 N-N= 3.412150912005D+02 E-N=-6.110164425227D+02 KE=-3.439999636473D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.504 -4.427 122.543 -18.105 2.134 54.335 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 -0.000051986 0.000065989 0.000042134 2 6 0.000078403 0.000016754 -0.000045258 3 6 0.000034228 -0.000067062 -0.000027901 4 6 -0.000063628 -0.000035400 0.000029941 5 6 0.000079066 0.000049786 -0.000049046 6 6 -0.000050465 -0.000117686 0.000010179 7 1 0.000021121 0.000023239 0.000004460 8 1 0.000010726 -0.000010322 0.000005053 9 1 -0.000003384 -0.000003921 -0.000003187 10 6 0.003395832 0.001027454 0.004633320 11 6 0.000551534 -0.000235797 0.000313872 12 1 -0.000009104 0.000017406 0.000012297 13 1 -0.000005610 0.000010908 -0.000005431 14 16 -0.003572623 -0.000989742 -0.004594792 15 1 0.000000046 -0.000011593 0.000004020 16 1 0.000024326 -0.000005881 -0.000010043 17 1 0.000012862 0.000009204 -0.000017999 18 8 -0.000470050 0.000306427 -0.000326068 19 8 0.000018705 -0.000049765 0.000024449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004633320 RMS 0.001107029 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013156125 RMS 0.002901026 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07828 0.00688 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01665 0.01985 0.02262 0.02311 Eigenvalues --- 0.02471 0.02706 0.02912 0.03044 0.03307 Eigenvalues --- 0.03710 0.06392 0.07582 0.07897 0.08569 Eigenvalues --- 0.09472 0.10294 0.10804 0.10943 0.11159 Eigenvalues --- 0.11262 0.13789 0.14837 0.14989 0.16493 Eigenvalues --- 0.19229 0.20751 0.24383 0.26264 0.26369 Eigenvalues --- 0.26795 0.27166 0.27483 0.27947 0.28064 Eigenvalues --- 0.29665 0.40516 0.41369 0.43040 0.46019 Eigenvalues --- 0.48824 0.57148 0.63832 0.66530 0.70488 Eigenvalues --- 0.80659 Eigenvectors required to have negative eigenvalues: R17 D20 D26 D29 D18 1 -0.65411 -0.29139 0.28113 0.23783 -0.22295 R18 R20 R7 A27 R9 1 0.20442 -0.16477 0.16331 -0.13874 0.13632 RFO step: Lambda0=1.587990364D-03 Lambda=-2.42043788D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04036244 RMS(Int)= 0.00080712 Iteration 2 RMS(Cart)= 0.00124729 RMS(Int)= 0.00026920 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00026919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56022 0.00040 0.00000 -0.00157 -0.00157 2.55865 R2 2.73437 0.00058 0.00000 0.00325 0.00324 2.73762 R3 2.05979 0.00000 0.00000 0.00024 0.00024 2.06002 R4 2.75952 -0.00030 0.00000 0.00066 0.00067 2.76019 R5 2.05835 0.00000 0.00000 0.00074 0.00074 2.05909 R6 2.75134 -0.00267 0.00000 0.00825 0.00825 2.75958 R7 2.59739 0.00031 0.00000 0.00016 0.00016 2.59755 R8 2.75151 -0.00036 0.00000 0.00751 0.00751 2.75903 R9 2.60057 -0.00240 0.00000 -0.01571 -0.01571 2.58486 R10 2.56075 0.00037 0.00000 -0.00309 -0.00309 2.55766 R11 2.06027 0.00002 0.00000 0.00025 0.00025 2.06052 R12 2.05499 0.00000 0.00000 0.00075 0.00075 2.05574 R13 2.04249 -0.00002 0.00000 0.00344 0.00344 2.04593 R14 2.04313 0.00002 0.00000 0.00501 0.00501 2.04814 R15 2.04878 -0.00001 0.00000 -0.00222 -0.00222 2.04656 R16 2.05164 -0.00012 0.00000 -0.00294 -0.00273 2.04892 R17 3.77945 -0.00422 0.00000 0.19094 0.19092 3.97037 R18 2.75285 0.00051 0.00000 -0.01005 -0.01005 2.74280 R19 2.69054 0.00005 0.00000 0.00443 0.00443 2.69497 R20 4.05608 -0.00079 0.00000 0.02452 0.02443 4.08051 A1 2.10836 0.00006 0.00000 0.00014 0.00013 2.10850 A2 2.12039 -0.00004 0.00000 0.00069 0.00069 2.12108 A3 2.05442 -0.00002 0.00000 -0.00083 -0.00083 2.05359 A4 2.12160 -0.00078 0.00000 0.00090 0.00090 2.12250 A5 2.11833 0.00039 0.00000 -0.00020 -0.00020 2.11812 A6 2.04325 0.00039 0.00000 -0.00069 -0.00069 2.04256 A7 2.05130 0.00057 0.00000 0.00082 0.00083 2.05213 A8 2.10203 0.00271 0.00000 -0.00043 -0.00044 2.10159 A9 2.12322 -0.00349 0.00000 -0.00081 -0.00082 2.12240 A10 2.06459 0.00109 0.00000 -0.00412 -0.00412 2.06047 A11 2.10752 -0.00664 0.00000 0.00577 0.00576 2.11328 A12 2.10327 0.00535 0.00000 -0.00095 -0.00096 2.10231 A13 2.12282 -0.00100 0.00000 0.00113 0.00113 2.12395 A14 2.04379 0.00050 0.00000 -0.00263 -0.00263 2.04116 A15 2.11650 0.00049 0.00000 0.00152 0.00151 2.11802 A16 2.09700 0.00000 0.00000 0.00126 0.00126 2.09826 A17 2.05919 0.00001 0.00000 -0.00170 -0.00170 2.05750 A18 2.12697 -0.00001 0.00000 0.00043 0.00044 2.12740 A19 2.12040 0.00003 0.00000 -0.00239 -0.00259 2.11781 A20 2.14932 -0.00001 0.00000 -0.00603 -0.00623 2.14309 A21 1.96570 -0.00002 0.00000 -0.00209 -0.00230 1.96341 A22 2.12726 0.00094 0.00000 0.00589 0.00529 2.13255 A23 2.15426 0.00145 0.00000 0.01300 0.01159 2.16586 A24 1.73359 -0.01316 0.00000 -0.03296 -0.03279 1.70079 A25 1.98350 -0.00178 0.00000 -0.00419 -0.00522 1.97828 A26 1.70761 0.00975 0.00000 0.03522 0.03535 1.74296 A27 2.28473 0.00007 0.00000 -0.00788 -0.00788 2.27685 A28 2.14363 -0.00961 0.00000 -0.02204 -0.02278 2.12084 A29 2.00026 -0.00698 0.00000 -0.01002 -0.00901 1.99125 D1 -0.01564 -0.00063 0.00000 0.00075 0.00075 -0.01489 D2 3.12944 -0.00123 0.00000 -0.00113 -0.00112 3.12832 D3 3.13121 0.00013 0.00000 0.00104 0.00104 3.13225 D4 -0.00689 -0.00047 0.00000 -0.00083 -0.00083 -0.00772 D5 0.00346 0.00049 0.00000 -0.00060 -0.00061 0.00285 D6 -3.13105 0.00060 0.00000 -0.00031 -0.00031 -3.13135 D7 3.13999 -0.00024 0.00000 -0.00088 -0.00088 3.13910 D8 0.00548 -0.00013 0.00000 -0.00058 -0.00058 0.00490 D9 -0.00130 -0.00037 0.00000 0.00158 0.00159 0.00028 D10 3.01885 -0.00256 0.00000 -0.00234 -0.00234 3.01651 D11 3.13694 0.00020 0.00000 0.00338 0.00338 3.14032 D12 -0.12609 -0.00199 0.00000 -0.00054 -0.00054 -0.12663 D13 0.02900 0.00149 0.00000 -0.00407 -0.00406 0.02493 D14 3.03732 0.00030 0.00000 0.00177 0.00177 3.03909 D15 -2.98959 0.00325 0.00000 -0.00012 -0.00012 -2.98971 D16 0.01873 0.00206 0.00000 0.00571 0.00572 0.02445 D17 0.01912 0.00097 0.00000 0.02546 0.02543 0.04455 D18 2.80929 0.00098 0.00000 -0.01240 -0.01237 2.79692 D19 3.03418 -0.00100 0.00000 0.02149 0.02147 3.05565 D20 -0.45883 -0.00099 0.00000 -0.01637 -0.01634 -0.47517 D21 -0.04209 -0.00166 0.00000 0.00438 0.00437 -0.03772 D22 3.11258 -0.00108 0.00000 0.00276 0.00275 3.11533 D23 -3.05075 0.00048 0.00000 -0.00198 -0.00196 -3.05272 D24 0.10392 0.00106 0.00000 -0.00360 -0.00358 0.10033 D25 -2.90650 0.00492 0.00000 0.01393 0.01398 -2.89252 D26 0.45176 0.00156 0.00000 -0.07221 -0.07225 0.37952 D27 -1.06756 0.00811 0.00000 0.03637 0.03634 -1.03123 D28 0.09887 0.00335 0.00000 0.01966 0.01973 0.11860 D29 -2.82605 -0.00001 0.00000 -0.06647 -0.06650 -2.89255 D30 1.93780 0.00654 0.00000 0.04211 0.04209 1.97989 D31 0.02597 0.00065 0.00000 -0.00195 -0.00196 0.02401 D32 -3.12299 0.00054 0.00000 -0.00227 -0.00228 -3.12527 D33 -3.12925 0.00005 0.00000 -0.00030 -0.00030 -3.12954 D34 0.00498 -0.00007 0.00000 -0.00062 -0.00062 0.00436 D35 0.69716 -0.00015 0.00000 -0.00284 -0.00208 0.69508 D36 2.86588 0.00002 0.00000 0.00447 0.00407 2.86995 D37 -1.75804 -0.00085 0.00000 -0.02183 -0.02226 -1.78031 D38 -2.33705 0.00081 0.00000 -0.00834 -0.00790 -2.34495 Item Value Threshold Converged? Maximum Force 0.013156 0.000450 NO RMS Force 0.002901 0.000300 NO Maximum Displacement 0.141199 0.001800 NO RMS Displacement 0.041183 0.001200 NO Predicted change in Energy=-4.447147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.745823 -1.462013 0.014111 2 6 0 -3.674833 -1.743465 -0.765008 3 6 0 -2.709488 -0.713634 -1.140493 4 6 0 -2.938192 0.640576 -0.644194 5 6 0 -4.094179 0.870010 0.217603 6 6 0 -4.962879 -0.122463 0.521240 7 1 0 -1.355456 -2.072918 -2.104159 8 1 0 -5.470154 -2.229818 0.286465 9 1 0 -3.496232 -2.750374 -1.141189 10 6 0 -1.555868 -1.051222 -1.807295 11 6 0 -2.019930 1.633025 -0.851205 12 1 0 -4.233576 1.882205 0.598343 13 1 0 -5.833419 0.048376 1.150835 14 16 0 -0.148103 -0.710404 -0.006405 15 1 0 -2.052490 2.570970 -0.310764 16 1 0 -1.272193 1.615131 -1.636155 17 1 0 -0.973159 -0.333233 -2.372648 18 8 0 -0.400710 0.713133 0.121554 19 8 0 -0.420561 -1.783046 0.893045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353979 0.000000 3 C 2.457608 1.460627 0.000000 4 C 2.849873 2.498177 1.460309 0.000000 5 C 2.429893 2.823407 2.503941 1.460013 0.000000 6 C 1.448685 2.437446 2.861575 2.457606 1.353455 7 H 4.044114 2.698402 2.147024 3.464045 4.642414 8 H 1.090118 2.136659 3.457788 3.939051 3.392194 9 H 2.134495 1.089622 2.183410 3.472313 3.912932 10 C 3.696225 2.460808 1.374566 2.475037 3.772846 11 C 4.214086 3.761226 2.462922 1.367850 2.455006 12 H 3.433295 3.913617 3.476315 2.182557 1.090382 13 H 2.180891 3.397152 3.948390 3.457625 2.137981 14 S 4.658794 3.752401 2.801225 3.164888 4.256689 15 H 4.860507 4.631704 3.450901 2.149898 2.709415 16 H 4.925271 4.220396 2.781123 2.170091 3.457633 17 H 4.604753 3.445621 2.162811 2.792349 4.230598 18 O 4.860330 4.188168 2.993140 2.651499 3.698047 19 O 4.425322 3.652532 3.243163 3.817789 4.581528 6 7 8 9 10 6 C 0.000000 7 H 4.869343 0.000000 8 H 2.180227 4.761348 0.000000 9 H 3.438116 2.443191 2.491092 0.000000 10 C 4.229941 1.082662 4.592881 2.663800 0.000000 11 C 3.691382 3.968052 5.302820 4.634410 2.886979 12 H 2.134601 5.588389 4.305244 5.003043 4.643512 13 H 1.087849 5.928493 2.463588 4.306834 5.315740 14 S 4.879155 2.777538 5.542438 4.081566 2.311096 15 H 4.051812 5.026710 5.923232 5.575903 3.950508 16 H 4.614624 3.718557 6.008575 4.924325 2.686857 17 H 4.933243 1.801317 5.557956 3.704722 1.083827 18 O 4.655251 3.691534 5.864079 4.813799 2.857936 19 O 4.850611 3.152981 5.105481 3.812294 3.019326 11 12 13 14 15 11 C 0.000000 12 H 2.657726 0.000000 13 H 4.589333 2.495531 0.000000 14 S 3.115940 4.876313 5.851305 0.000000 15 H 1.082994 2.461302 4.774429 3.806145 0.000000 16 H 1.084240 3.719421 5.570172 3.054141 1.810843 17 H 2.697534 4.936119 6.015205 2.534182 3.721655 18 O 2.101032 4.035457 5.569170 1.451428 2.523258 19 O 4.155711 5.297168 5.720105 1.426115 4.803103 16 17 18 19 16 H 0.000000 17 H 2.104273 0.000000 18 O 2.159311 2.764711 0.000000 19 O 4.320849 3.615532 2.612758 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 2.511592 -1.173398 -0.225689 2 6 0 1.421968 -1.401414 0.545018 3 6 0 0.484309 -0.332903 0.880444 4 6 0 0.761846 1.000321 0.353197 5 6 0 1.935903 1.171599 -0.497622 6 6 0 2.777176 0.145257 -0.763556 7 1 0 -0.924340 -1.624368 1.858983 8 1 0 3.215177 -1.969988 -0.468114 9 1 0 1.206967 -2.392271 0.944086 10 6 0 -0.688143 -0.617360 1.539134 11 6 0 -0.127663 2.025673 0.521841 12 1 0 2.111950 2.168829 -0.901939 13 1 0 3.661003 0.272804 -1.384842 14 16 0 -2.060266 -0.279879 -0.289676 15 1 0 -0.058566 2.947885 -0.041742 16 1 0 -0.886066 2.051169 1.296277 17 1 0 -1.255678 0.132651 2.077714 18 8 0 -1.761620 1.131396 -0.450162 19 8 0 -1.809396 -1.383307 -1.157613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590985 0.8138509 0.6904982 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2641326820 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.017293 0.003726 0.010884 Ang= 2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539164674433E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162131 0.000227226 0.000174637 2 6 0.000264060 0.000138674 -0.000221167 3 6 -0.001162941 0.000346322 0.000287219 4 6 -0.001053037 -0.001200769 0.000259430 5 6 0.000283732 0.000120431 -0.000324439 6 6 -0.000117123 -0.000331575 -0.000011556 7 1 -0.000211978 -0.000141593 -0.000356356 8 1 0.000005924 -0.000004252 0.000000649 9 1 0.000002158 -0.000005037 0.000013828 10 6 0.000858107 -0.000097934 0.000064916 11 6 0.001544516 0.000151790 0.000555802 12 1 -0.000003301 -0.000004746 0.000001228 13 1 0.000012924 -0.000000102 0.000002870 14 16 0.000589111 -0.000854936 0.000150083 15 1 -0.000238677 0.000379660 -0.000160118 16 1 -0.000051929 -0.000010226 -0.000288069 17 1 -0.000219131 0.000075695 -0.000434229 18 8 -0.000294075 0.001359434 0.000092055 19 8 -0.000046209 -0.000148062 0.000193215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544516 RMS 0.000460036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001844904 RMS 0.000437723 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08147 0.00688 0.00837 0.00901 0.01111 Eigenvalues --- 0.01651 0.01673 0.01974 0.02275 0.02310 Eigenvalues --- 0.02634 0.02704 0.02886 0.03046 0.03274 Eigenvalues --- 0.03706 0.06382 0.07646 0.07894 0.08549 Eigenvalues --- 0.09476 0.10293 0.10804 0.10943 0.11159 Eigenvalues --- 0.11262 0.13787 0.14837 0.14993 0.16493 Eigenvalues --- 0.19251 0.20995 0.24396 0.26264 0.26367 Eigenvalues --- 0.26796 0.27159 0.27485 0.27951 0.28064 Eigenvalues --- 0.29657 0.40521 0.41401 0.43057 0.46016 Eigenvalues --- 0.48937 0.57360 0.63832 0.66531 0.70499 Eigenvalues --- 0.81060 Eigenvectors required to have negative eigenvalues: R17 D26 D20 D29 D18 1 -0.66160 0.28445 -0.28266 0.23763 -0.21337 R18 R20 R7 A27 R9 1 0.20081 -0.16469 0.16148 -0.13482 0.13268 RFO step: Lambda0=2.669630555D-07 Lambda=-4.63947533D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00616792 RMS(Int)= 0.00001770 Iteration 2 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00012 0.00000 0.00024 0.00024 2.55889 R2 2.73762 -0.00029 0.00000 -0.00029 -0.00029 2.73733 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76019 -0.00020 0.00000 -0.00031 -0.00031 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75958 -0.00015 0.00000 -0.00053 -0.00053 2.75905 R7 2.59755 0.00075 0.00000 -0.00012 -0.00012 2.59744 R8 2.75903 -0.00023 0.00000 -0.00106 -0.00106 2.75797 R9 2.58486 0.00156 0.00000 0.00184 0.00184 2.58671 R10 2.55766 0.00016 0.00000 0.00042 0.00042 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04593 0.00019 0.00000 0.00013 0.00013 2.04606 R14 2.04814 0.00016 0.00000 -0.00018 -0.00018 2.04795 R15 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R16 2.04892 0.00018 0.00000 0.00081 0.00081 2.04973 R17 3.97037 0.00017 0.00000 -0.00571 -0.00572 3.96465 R18 2.74280 0.00105 0.00000 0.00161 0.00161 2.74441 R19 2.69497 0.00024 0.00000 -0.00039 -0.00039 2.69458 R20 4.08051 0.00006 0.00000 0.00056 0.00057 4.08107 A1 2.10850 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05359 0.00004 0.00000 0.00005 0.00005 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12222 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04256 -0.00002 0.00000 0.00027 0.00027 2.04283 A7 2.05213 0.00003 0.00000 -0.00005 -0.00006 2.05207 A8 2.10159 -0.00018 0.00000 0.00092 0.00092 2.10251 A9 2.12240 0.00018 0.00000 -0.00068 -0.00068 2.12173 A10 2.06047 -0.00005 0.00000 0.00067 0.00067 2.06114 A11 2.11328 0.00058 0.00000 -0.00124 -0.00124 2.11204 A12 2.10231 -0.00051 0.00000 0.00101 0.00101 2.10332 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00042 0.00042 2.04157 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09826 -0.00006 0.00000 -0.00005 -0.00005 2.09821 A17 2.05750 0.00003 0.00000 0.00017 0.00017 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.11781 -0.00013 0.00000 -0.00030 -0.00030 2.11751 A20 2.14309 -0.00015 0.00000 -0.00020 -0.00020 2.14289 A21 1.96341 0.00004 0.00000 -0.00053 -0.00053 1.96287 A22 2.13255 -0.00006 0.00000 0.00088 0.00085 2.13340 A23 2.16586 -0.00030 0.00000 -0.00235 -0.00237 2.16349 A24 1.70079 0.00184 0.00000 0.00482 0.00482 1.70562 A25 1.97828 0.00026 0.00000 0.00023 0.00021 1.97849 A26 1.74296 -0.00116 0.00000 0.00194 0.00194 1.74490 A27 2.27685 -0.00013 0.00000 -0.00029 -0.00029 2.27656 A28 2.12084 0.00101 0.00000 -0.00263 -0.00263 2.11821 A29 1.99125 0.00063 0.00000 -0.00513 -0.00513 1.98612 D1 -0.01489 0.00010 0.00000 0.00017 0.00017 -0.01472 D2 3.12832 0.00018 0.00000 -0.00001 -0.00001 3.12831 D3 3.13225 -0.00001 0.00000 0.00006 0.00006 3.13231 D4 -0.00772 0.00006 0.00000 -0.00013 -0.00013 -0.00785 D5 0.00285 -0.00008 0.00000 -0.00098 -0.00098 0.00188 D6 -3.13135 -0.00009 0.00000 -0.00097 -0.00097 -3.13233 D7 3.13910 0.00003 0.00000 -0.00087 -0.00086 3.13824 D8 0.00490 0.00002 0.00000 -0.00086 -0.00086 0.00404 D9 0.00028 0.00007 0.00000 0.00202 0.00202 0.00230 D10 3.01651 0.00036 0.00000 0.00363 0.00363 3.02015 D11 3.14032 -0.00001 0.00000 0.00220 0.00219 -3.14067 D12 -0.12663 0.00029 0.00000 0.00381 0.00381 -0.12282 D13 0.02493 -0.00024 0.00000 -0.00334 -0.00334 0.02159 D14 3.03909 0.00000 0.00000 0.00069 0.00069 3.03978 D15 -2.98971 -0.00051 0.00000 -0.00510 -0.00510 -2.99481 D16 0.02445 -0.00027 0.00000 -0.00107 -0.00107 0.02338 D17 0.04455 0.00020 0.00000 0.00349 0.00349 0.04805 D18 2.79692 -0.00055 0.00000 0.00012 0.00012 2.79704 D19 3.05565 0.00049 0.00000 0.00523 0.00523 3.06088 D20 -0.47517 -0.00025 0.00000 0.00185 0.00185 -0.47331 D21 -0.03772 0.00026 0.00000 0.00269 0.00269 -0.03503 D22 3.11533 0.00016 0.00000 0.00206 0.00206 3.11739 D23 -3.05272 -0.00006 0.00000 -0.00114 -0.00115 -3.05386 D24 0.10033 -0.00015 0.00000 -0.00177 -0.00178 0.09856 D25 -2.89252 -0.00097 0.00000 -0.01353 -0.01353 -2.90606 D26 0.37952 -0.00001 0.00000 -0.00109 -0.00110 0.37842 D27 -1.03123 -0.00113 0.00000 -0.00751 -0.00750 -1.03873 D28 0.11860 -0.00069 0.00000 -0.00943 -0.00943 0.10916 D29 -2.89255 0.00027 0.00000 0.00301 0.00300 -2.88955 D30 1.97989 -0.00085 0.00000 -0.00341 -0.00340 1.97649 D31 0.02401 -0.00010 0.00000 -0.00052 -0.00052 0.02349 D32 -3.12527 -0.00009 0.00000 -0.00052 -0.00052 -3.12579 D33 -3.12954 0.00000 0.00000 0.00014 0.00014 -3.12940 D34 0.00436 0.00001 0.00000 0.00014 0.00014 0.00450 D35 0.69508 -0.00015 0.00000 0.00287 0.00287 0.69795 D36 2.86995 0.00002 0.00000 0.00579 0.00579 2.87574 D37 -1.78031 0.00007 0.00000 -0.00087 -0.00087 -1.78118 D38 -2.34495 -0.00011 0.00000 0.00049 0.00049 -2.34446 Item Value Threshold Converged? Maximum Force 0.001845 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.022063 0.001800 NO RMS Displacement 0.006161 0.001200 NO Predicted change in Energy=-2.307690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.747944 -1.462359 0.012903 2 6 0 -3.677251 -1.744551 -0.766577 3 6 0 -2.710961 -0.715458 -1.141020 4 6 0 -2.936896 0.637669 -0.641341 5 6 0 -4.093050 0.868553 0.218897 6 6 0 -4.963560 -0.123110 0.520998 7 1 0 -1.362657 -2.072210 -2.115834 8 1 0 -5.473083 -2.229626 0.284604 9 1 0 -3.499832 -2.751370 -1.143443 10 6 0 -1.559413 -1.051814 -1.811890 11 6 0 -2.016156 1.629029 -0.849007 12 1 0 -4.231305 1.880548 0.600532 13 1 0 -5.834309 0.048531 1.150005 14 16 0 -0.141448 -0.704116 0.002068 15 1 0 -2.051719 2.571511 -0.316119 16 1 0 -1.270272 1.607964 -1.636231 17 1 0 -0.977389 -0.332233 -2.375737 18 8 0 -0.397550 0.719822 0.128275 19 8 0 -0.412447 -1.775945 0.902602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457377 1.460465 0.000000 4 C 2.849219 2.497755 1.460027 0.000000 5 C 2.429912 2.823537 2.503725 1.459455 0.000000 6 C 1.448530 2.437522 2.861361 2.457068 1.353679 7 H 4.045195 2.699111 2.146848 3.463495 4.642639 8 H 1.090112 2.136654 3.457518 3.938400 3.392273 9 H 2.134588 1.089582 2.183406 3.471972 3.913019 10 C 3.696640 2.461260 1.374505 2.474267 3.772429 11 C 4.214527 3.761259 2.462650 1.368825 2.456060 12 H 3.433257 3.913733 3.476161 2.182313 1.090364 13 H 2.180821 3.397254 3.948137 3.457023 2.138079 14 S 4.668496 3.765000 2.812325 3.166842 4.258575 15 H 4.863126 4.633967 3.452423 2.151523 2.711704 16 H 4.923488 4.217725 2.778328 2.170004 3.457789 17 H 4.604332 3.445764 2.162558 2.790790 4.228636 18 O 4.868383 4.198848 3.003831 2.654681 3.699602 19 O 4.436940 3.666891 3.253335 3.818656 4.583412 6 7 8 9 10 6 C 0.000000 7 H 4.870151 0.000000 8 H 2.180116 4.762613 0.000000 9 H 3.438112 2.444242 2.491034 0.000000 10 C 4.230020 1.082729 4.593402 2.664684 0.000000 11 C 3.692437 3.966243 5.303266 4.634208 2.884905 12 H 2.134752 5.588566 4.305270 5.003115 4.643009 13 H 1.087803 5.929496 2.463616 4.306870 5.315855 14 S 4.884631 2.801525 5.552777 4.096607 2.328511 15 H 4.054696 5.027715 5.926003 5.578042 3.950719 16 H 4.614177 3.712443 6.006690 4.921136 2.681208 17 H 4.931974 1.800972 5.557767 3.705873 1.083730 18 O 4.659743 3.709837 5.872368 4.826033 2.872779 19 O 4.856965 3.178306 5.118377 3.830105 3.034529 11 12 13 14 15 11 C 0.000000 12 H 2.659193 0.000000 13 H 4.590459 2.495561 0.000000 14 S 3.111660 4.874995 5.856014 0.000000 15 H 1.083285 2.463387 4.777335 3.805274 0.000000 16 H 1.084670 3.720904 5.570043 3.050243 1.811568 17 H 2.693788 4.933817 6.013777 2.547755 3.718594 18 O 2.098005 4.033359 5.572514 1.452279 2.522402 19 O 4.151370 5.295740 5.725951 1.425910 4.803423 16 17 18 19 16 H 0.000000 17 H 2.096907 0.000000 18 O 2.159611 2.777248 0.000000 19 O 4.316525 3.626427 2.613170 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 2.518517 -1.166391 -0.232681 2 6 0 1.432259 -1.400853 0.541059 3 6 0 0.491208 -0.337079 0.881304 4 6 0 0.760055 0.997433 0.353596 5 6 0 1.931150 1.176400 -0.498763 6 6 0 2.776749 0.154345 -0.768602 7 1 0 -0.904584 -1.633234 1.871609 8 1 0 3.224757 -1.959473 -0.478835 9 1 0 1.222862 -2.393448 0.938675 10 6 0 -0.676244 -0.625930 1.546799 11 6 0 -0.134771 2.018406 0.528479 12 1 0 2.101595 2.175142 -0.901699 13 1 0 3.658491 0.287321 -1.391630 14 16 0 -2.064874 -0.280913 -0.290219 15 1 0 -0.067330 2.947044 -0.025226 16 1 0 -0.889156 2.036091 1.307644 17 1 0 -1.243823 0.122252 2.087677 18 8 0 -1.767808 1.132115 -0.445844 19 8 0 -1.814490 -1.380248 -1.163139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572951 0.8107241 0.6893792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0763911929 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001782 -0.000995 -0.001123 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540719457643E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005136 -0.000002740 -0.000006193 2 6 -0.000007972 -0.000015599 0.000016555 3 6 0.000153908 -0.000023570 0.000023581 4 6 -0.000038606 0.000084060 -0.000028319 5 6 0.000000969 -0.000009796 -0.000004206 6 6 0.000003477 0.000003206 -0.000000451 7 1 0.000068418 0.000049566 0.000105256 8 1 0.000000045 0.000000152 -0.000000612 9 1 -0.000000531 0.000001808 -0.000001821 10 6 -0.000016524 0.000073706 0.000101912 11 6 0.000155784 -0.000037873 0.000053047 12 1 -0.000001044 -0.000000666 0.000000404 13 1 0.000000189 0.000000754 -0.000000296 14 16 -0.000195718 -0.000031817 -0.000204090 15 1 -0.000048639 -0.000017668 0.000020626 16 1 -0.000031625 0.000010567 0.000000155 17 1 0.000038952 -0.000043581 0.000085375 18 8 -0.000088398 -0.000069950 -0.000111515 19 8 0.000002178 0.000029441 -0.000049409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204090 RMS 0.000062426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000862796 RMS 0.000190776 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08391 0.00185 0.00810 0.00870 0.01111 Eigenvalues --- 0.01375 0.01681 0.01905 0.02222 0.02279 Eigenvalues --- 0.02438 0.02717 0.02863 0.03038 0.03217 Eigenvalues --- 0.03650 0.06298 0.07853 0.07951 0.08550 Eigenvalues --- 0.09564 0.10293 0.10805 0.10943 0.11158 Eigenvalues --- 0.11262 0.13787 0.14838 0.15017 0.16495 Eigenvalues --- 0.19315 0.22451 0.24706 0.26264 0.26368 Eigenvalues --- 0.26805 0.27158 0.27490 0.28005 0.28066 Eigenvalues --- 0.29664 0.40559 0.41520 0.43186 0.46016 Eigenvalues --- 0.49302 0.58363 0.63832 0.66531 0.70549 Eigenvalues --- 0.82993 Eigenvectors required to have negative eigenvalues: R17 D26 D20 D29 R18 1 -0.67139 0.25109 -0.24898 0.24292 0.20216 D18 A29 R20 R7 A26 1 -0.19030 -0.16991 -0.15564 0.15518 0.14640 RFO step: Lambda0=4.813868411D-06 Lambda=-7.09129592D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285256 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00015 -0.00015 2.55874 R2 2.73733 0.00004 0.00000 0.00020 0.00020 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00022 0.00022 2.76010 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75905 -0.00015 0.00000 0.00057 0.00057 2.75962 R7 2.59744 -0.00009 0.00000 -0.00040 -0.00040 2.59704 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58671 -0.00018 0.00000 -0.00074 -0.00074 2.58596 R10 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 -0.00006 0.00000 -0.00005 -0.00005 2.04602 R14 2.04795 -0.00005 0.00000 0.00000 0.00000 2.04796 R15 2.04711 0.00000 0.00000 -0.00006 -0.00006 2.04706 R16 2.04973 -0.00002 0.00000 -0.00022 -0.00022 2.04951 R17 3.96465 -0.00029 0.00000 0.00838 0.00838 3.97303 R18 2.74441 -0.00001 0.00000 -0.00084 -0.00084 2.74357 R19 2.69458 -0.00005 0.00000 -0.00005 -0.00005 2.69453 R20 4.08107 -0.00006 0.00000 0.00041 0.00041 4.08148 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10864 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05359 A4 2.12222 -0.00005 0.00000 0.00010 0.00010 2.12232 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04273 A7 2.05207 0.00004 0.00000 -0.00005 -0.00005 2.05202 A8 2.10251 0.00015 0.00000 -0.00025 -0.00025 2.10227 A9 2.12173 -0.00020 0.00000 0.00033 0.00033 2.12206 A10 2.06114 0.00006 0.00000 -0.00022 -0.00022 2.06092 A11 2.11204 -0.00040 0.00000 0.00024 0.00024 2.11228 A12 2.10332 0.00033 0.00000 -0.00001 -0.00001 2.10331 A13 2.12360 -0.00005 0.00000 0.00013 0.00013 2.12373 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00002 0.00002 2.11798 A16 2.09821 0.00000 0.00000 0.00006 0.00006 2.09827 A17 2.05766 0.00000 0.00000 -0.00009 -0.00009 2.05757 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11751 0.00004 0.00000 0.00037 0.00037 2.11788 A20 2.14289 0.00005 0.00000 0.00031 0.00031 2.14320 A21 1.96287 -0.00003 0.00000 0.00002 0.00002 1.96290 A22 2.13340 0.00000 0.00000 -0.00027 -0.00027 2.13313 A23 2.16349 0.00010 0.00000 0.00061 0.00061 2.16410 A24 1.70562 -0.00086 0.00000 -0.00158 -0.00158 1.70404 A25 1.97849 -0.00008 0.00000 -0.00009 -0.00009 1.97840 A26 1.74490 0.00069 0.00000 0.00342 0.00342 1.74832 A27 2.27656 0.00004 0.00000 0.00057 0.00057 2.27713 A28 2.11821 -0.00054 0.00000 -0.00015 -0.00016 2.11805 A29 1.98612 -0.00038 0.00000 0.00010 0.00010 1.98622 D1 -0.01472 -0.00005 0.00000 -0.00017 -0.00017 -0.01489 D2 3.12831 -0.00008 0.00000 -0.00026 -0.00026 3.12805 D3 3.13231 0.00001 0.00000 -0.00005 -0.00005 3.13226 D4 -0.00785 -0.00003 0.00000 -0.00013 -0.00013 -0.00798 D5 0.00188 0.00003 0.00000 -0.00050 -0.00050 0.00138 D6 -3.13233 0.00004 0.00000 -0.00047 -0.00047 -3.13279 D7 3.13824 -0.00002 0.00000 -0.00061 -0.00061 3.13763 D8 0.00404 -0.00001 0.00000 -0.00059 -0.00059 0.00345 D9 0.00230 -0.00002 0.00000 0.00121 0.00121 0.00351 D10 3.02015 -0.00018 0.00000 0.00156 0.00156 3.02171 D11 -3.14067 0.00001 0.00000 0.00130 0.00130 -3.13937 D12 -0.12282 -0.00014 0.00000 0.00165 0.00165 -0.12118 D13 0.02159 0.00010 0.00000 -0.00159 -0.00159 0.02000 D14 3.03978 0.00000 0.00000 -0.00144 -0.00144 3.03834 D15 -2.99481 0.00023 0.00000 -0.00190 -0.00190 -2.99671 D16 0.02338 0.00013 0.00000 -0.00175 -0.00175 0.02163 D17 0.04805 -0.00003 0.00000 -0.00052 -0.00052 0.04753 D18 2.79704 0.00015 0.00000 0.00170 0.00170 2.79875 D19 3.06088 -0.00018 0.00000 -0.00018 -0.00018 3.06069 D20 -0.47331 0.00000 0.00000 0.00204 0.00204 -0.47128 D21 -0.03503 -0.00011 0.00000 0.00100 0.00100 -0.03403 D22 3.11739 -0.00008 0.00000 0.00091 0.00091 3.11830 D23 -3.05386 0.00004 0.00000 0.00084 0.00084 -3.05303 D24 0.09856 0.00008 0.00000 0.00074 0.00074 0.09930 D25 -2.90606 0.00034 0.00000 -0.00048 -0.00048 -2.90653 D26 0.37842 0.00014 0.00000 -0.00271 -0.00271 0.37571 D27 -1.03873 0.00059 0.00000 0.00253 0.00253 -1.03621 D28 0.10916 0.00022 0.00000 -0.00034 -0.00034 0.10882 D29 -2.88955 0.00002 0.00000 -0.00258 -0.00258 -2.89212 D30 1.97649 0.00046 0.00000 0.00266 0.00267 1.97915 D31 0.02349 0.00005 0.00000 0.00006 0.00006 0.02355 D32 -3.12579 0.00004 0.00000 0.00003 0.00003 -3.12576 D33 -3.12940 0.00001 0.00000 0.00016 0.00016 -3.12924 D34 0.00450 0.00000 0.00000 0.00013 0.00013 0.00463 D35 0.69795 0.00007 0.00000 0.00071 0.00071 0.69867 D36 2.87574 0.00000 0.00000 0.00092 0.00092 2.87666 D37 -1.78118 -0.00002 0.00000 -0.00150 -0.00150 -1.78269 D38 -2.34446 0.00005 0.00000 -0.00095 -0.00095 -2.34541 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.010622 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-1.138645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.747125 -1.462205 0.014046 2 6 0 -3.675836 -1.744304 -0.764511 3 6 0 -2.710491 -0.714649 -1.140293 4 6 0 -2.937408 0.638962 -0.641493 5 6 0 -4.094731 0.869682 0.217531 6 6 0 -4.964471 -0.122365 0.520147 7 1 0 -1.361833 -2.071298 -2.114779 8 1 0 -5.471497 -2.229872 0.286662 9 1 0 -3.496996 -2.751534 -1.139656 10 6 0 -1.559449 -1.050842 -1.811683 11 6 0 -2.017311 1.630473 -0.848705 12 1 0 -4.234239 1.882028 0.597797 13 1 0 -5.835967 0.049221 1.148159 14 16 0 -0.141457 -0.707615 -0.000649 15 1 0 -2.054408 2.573234 -0.316477 16 1 0 -1.268976 1.608935 -1.633426 17 1 0 -0.977165 -0.331286 -2.375296 18 8 0 -0.396135 0.715835 0.128780 19 8 0 -0.411748 -1.781566 0.897527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457482 1.460580 0.000000 4 C 2.849511 2.498073 1.460328 0.000000 5 C 2.429963 2.823615 2.503979 1.459640 0.000000 6 C 1.448637 2.437542 2.861518 2.457237 1.353581 7 H 4.045132 2.699030 2.146858 3.463888 4.643034 8 H 1.090114 2.136619 3.457638 3.938692 3.392272 9 H 2.134531 1.089601 2.183459 3.472286 3.913113 10 C 3.696455 2.461007 1.374295 2.474581 3.772768 11 C 4.214366 3.761239 2.462746 1.368433 2.455878 12 H 3.433323 3.913819 3.476420 2.182389 1.090370 13 H 2.180871 3.397235 3.948305 3.457209 2.138020 14 S 4.667098 3.761655 2.810477 3.168800 4.261906 15 H 4.862586 4.633670 3.452433 2.150984 2.711120 16 H 4.923777 4.218080 2.778523 2.169895 3.457951 17 H 4.604404 3.445879 2.162550 2.791059 4.228983 18 O 4.867047 4.196034 3.002179 2.656558 3.702858 19 O 4.435993 3.663063 3.251960 3.821845 4.588668 6 7 8 9 10 6 C 0.000000 7 H 4.870337 0.000000 8 H 2.180179 4.762500 0.000000 9 H 3.438162 2.443871 2.491018 0.000000 10 C 4.230091 1.082705 4.593178 2.664219 0.000000 11 C 3.692147 3.966826 5.303087 4.634232 2.885553 12 H 2.134680 5.589058 4.305268 5.003215 4.643470 13 H 1.087818 5.929692 2.463592 4.306868 5.315958 14 S 4.886227 2.796158 5.550599 4.090793 2.325586 15 H 4.053969 5.028443 5.925379 5.577799 3.951526 16 H 4.614321 3.712740 6.007026 4.921542 2.681523 17 H 4.932125 1.800967 5.557849 3.705936 1.083733 18 O 4.661056 3.705974 5.870386 4.821506 2.870513 19 O 4.860314 3.171844 5.116170 3.822265 3.031665 11 12 13 14 15 11 C 0.000000 12 H 2.659026 0.000000 13 H 4.590203 2.495519 0.000000 14 S 3.115234 4.880087 5.858329 0.000000 15 H 1.083255 2.462788 4.776609 3.810919 0.000000 16 H 1.084553 3.720983 5.570219 3.050190 1.811389 17 H 2.694602 4.934224 6.013941 2.545384 3.719600 18 O 2.102439 4.038691 5.574521 1.451834 2.529438 19 O 4.155619 5.303131 5.730337 1.425886 4.810034 16 17 18 19 16 H 0.000000 17 H 2.097613 0.000000 18 O 2.159826 2.775690 0.000000 19 O 4.316950 3.624139 2.613088 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 2.515442 -1.171079 -0.231271 2 6 0 1.427509 -1.402142 0.541001 3 6 0 0.489485 -0.335334 0.880595 4 6 0 0.762636 0.998427 0.352365 5 6 0 1.935909 1.173632 -0.498097 6 6 0 2.778694 0.149029 -0.766585 7 1 0 -0.910235 -1.627130 1.871074 8 1 0 3.219358 -1.966402 -0.476854 9 1 0 1.214226 -2.394206 0.937925 10 6 0 -0.678592 -0.620665 1.546081 11 6 0 -0.129430 2.021686 0.524897 12 1 0 2.110092 2.171857 -0.900729 13 1 0 3.661925 0.279269 -1.388104 14 16 0 -2.065280 -0.279215 -0.289365 15 1 0 -0.058003 2.949757 -0.029201 16 1 0 -0.886793 2.041501 1.300953 17 1 0 -1.245194 0.129387 2.085395 18 8 0 -1.766404 1.132448 -0.449692 19 8 0 -1.817449 -1.382188 -1.158375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576462 0.8108816 0.6889344 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0715457378 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000945 0.000141 0.000826 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540820112559E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003479 0.000007917 0.000012741 2 6 0.000011377 0.000002841 -0.000006548 3 6 -0.000032694 0.000006204 0.000044297 4 6 -0.000054967 -0.000045759 -0.000028233 5 6 0.000013974 0.000005100 -0.000010699 6 6 -0.000005854 -0.000013449 -0.000003004 7 1 -0.000000097 -0.000004354 0.000007829 8 1 -0.000001387 0.000000894 -0.000001946 9 1 -0.000004593 0.000001903 -0.000008162 10 6 0.000036352 0.000008847 -0.000003880 11 6 0.000053967 0.000036048 -0.000003552 12 1 0.000000287 0.000000064 -0.000000694 13 1 0.000001649 -0.000001038 0.000002037 14 16 0.000015373 -0.000052377 0.000009641 15 1 -0.000006268 -0.000002065 0.000026733 16 1 -0.000003902 0.000001684 -0.000007860 17 1 -0.000010166 0.000000721 -0.000011109 18 8 -0.000008180 0.000049527 -0.000020885 19 8 -0.000001396 -0.000002708 0.000003294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054967 RMS 0.000020044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055308 RMS 0.000011422 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08061 0.00474 0.00796 0.00871 0.01107 Eigenvalues --- 0.01428 0.01683 0.01912 0.02242 0.02279 Eigenvalues --- 0.02473 0.02707 0.02808 0.03039 0.03203 Eigenvalues --- 0.03642 0.06273 0.07855 0.07926 0.08548 Eigenvalues --- 0.09562 0.10292 0.10804 0.10943 0.11158 Eigenvalues --- 0.11262 0.13786 0.14838 0.15014 0.16495 Eigenvalues --- 0.19315 0.22349 0.24656 0.26264 0.26367 Eigenvalues --- 0.26802 0.27156 0.27490 0.28001 0.28065 Eigenvalues --- 0.29640 0.40555 0.41526 0.43171 0.46007 Eigenvalues --- 0.49337 0.58444 0.63832 0.66528 0.70551 Eigenvalues --- 0.83142 Eigenvectors required to have negative eigenvalues: R17 D20 D26 D29 R18 1 -0.66063 -0.26242 0.24080 0.23741 0.20048 D18 A29 R7 R20 D17 1 -0.20012 -0.17637 0.15526 -0.15299 0.15017 RFO step: Lambda0=7.674234789D-09 Lambda=-2.20077307D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084005 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00001 0.00001 2.55876 R2 2.73753 -0.00001 0.00000 -0.00003 -0.00003 2.73749 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 -0.00001 0.00000 -0.00002 -0.00002 2.76008 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75962 -0.00003 0.00000 -0.00008 -0.00008 2.75954 R7 2.59704 0.00002 0.00000 0.00007 0.00007 2.59711 R8 2.75832 -0.00001 0.00000 0.00001 0.00001 2.75833 R9 2.58596 0.00005 0.00000 0.00012 0.00012 2.58608 R10 2.55790 0.00001 0.00000 0.00002 0.00002 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00001 0.00001 2.04603 R14 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R15 2.04706 0.00001 0.00000 0.00005 0.00005 2.04711 R16 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R17 3.97303 0.00000 0.00000 -0.00025 -0.00025 3.97278 R18 2.74357 0.00006 0.00000 0.00006 0.00006 2.74363 R19 2.69453 0.00000 0.00000 0.00000 0.00000 2.69454 R20 4.08148 0.00000 0.00000 0.00005 0.00005 4.08153 A1 2.10864 0.00000 0.00000 -0.00003 -0.00003 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05359 0.00000 0.00000 0.00002 0.00002 2.05361 A4 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05202 0.00001 0.00000 0.00004 0.00004 2.05206 A8 2.10227 0.00001 0.00000 -0.00005 -0.00005 2.10222 A9 2.12206 -0.00002 0.00000 0.00002 0.00002 2.12208 A10 2.06092 0.00000 0.00000 -0.00006 -0.00006 2.06087 A11 2.11228 0.00000 0.00000 0.00020 0.00020 2.11249 A12 2.10331 0.00000 0.00000 -0.00021 -0.00021 2.10310 A13 2.12373 0.00000 0.00000 0.00004 0.00004 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04142 A15 2.11798 0.00000 0.00000 -0.00003 -0.00003 2.11794 A16 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A17 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11788 0.00000 0.00000 -0.00008 -0.00008 2.11780 A20 2.14320 0.00000 0.00000 -0.00009 -0.00009 2.14312 A21 1.96290 0.00001 0.00000 0.00013 0.00013 1.96303 A22 2.13313 -0.00001 0.00000 -0.00026 -0.00026 2.13287 A23 2.16410 0.00000 0.00000 0.00008 0.00008 2.16419 A24 1.70404 0.00002 0.00000 0.00035 0.00035 1.70439 A25 1.97840 0.00001 0.00000 0.00026 0.00026 1.97865 A26 1.74832 -0.00001 0.00000 -0.00109 -0.00109 1.74723 A27 2.27713 0.00000 0.00000 -0.00007 -0.00007 2.27706 A28 2.11805 0.00002 0.00000 0.00047 0.00047 2.11852 A29 1.98622 0.00002 0.00000 0.00125 0.00125 1.98747 D1 -0.01489 0.00000 0.00000 0.00024 0.00024 -0.01465 D2 3.12805 0.00000 0.00000 0.00049 0.00049 3.12854 D3 3.13226 0.00000 0.00000 0.00002 0.00002 3.13228 D4 -0.00798 0.00000 0.00000 0.00027 0.00027 -0.00771 D5 0.00138 0.00000 0.00000 0.00034 0.00034 0.00172 D6 -3.13279 0.00000 0.00000 0.00027 0.00027 -3.13252 D7 3.13763 0.00000 0.00000 0.00055 0.00055 3.13817 D8 0.00345 0.00000 0.00000 0.00048 0.00048 0.00394 D9 0.00351 0.00000 0.00000 -0.00089 -0.00089 0.00263 D10 3.02171 0.00000 0.00000 -0.00082 -0.00082 3.02089 D11 -3.13937 -0.00001 0.00000 -0.00113 -0.00113 -3.14050 D12 -0.12118 -0.00001 0.00000 -0.00105 -0.00105 -0.12223 D13 0.02000 0.00000 0.00000 0.00097 0.00097 0.02097 D14 3.03834 0.00000 0.00000 0.00037 0.00037 3.03871 D15 -2.99671 0.00000 0.00000 0.00090 0.00090 -2.99581 D16 0.02163 -0.00001 0.00000 0.00030 0.00030 0.02193 D17 0.04753 -0.00001 0.00000 -0.00054 -0.00054 0.04699 D18 2.79875 -0.00001 0.00000 -0.00060 -0.00060 2.79814 D19 3.06069 0.00000 0.00000 -0.00046 -0.00046 3.06023 D20 -0.47128 -0.00001 0.00000 -0.00053 -0.00053 -0.47181 D21 -0.03403 0.00000 0.00000 -0.00044 -0.00044 -0.03447 D22 3.11830 0.00000 0.00000 -0.00040 -0.00040 3.11790 D23 -3.05303 0.00001 0.00000 0.00013 0.00013 -3.05290 D24 0.09930 0.00000 0.00000 0.00017 0.00017 0.09947 D25 -2.90653 0.00001 0.00000 0.00174 0.00174 -2.90480 D26 0.37571 0.00001 0.00000 0.00097 0.00097 0.37667 D27 -1.03621 0.00001 0.00000 0.00056 0.00056 -1.03565 D28 0.10882 0.00000 0.00000 0.00113 0.00113 0.10996 D29 -2.89212 0.00001 0.00000 0.00036 0.00036 -2.89176 D30 1.97915 0.00000 0.00000 -0.00005 -0.00005 1.97911 D31 0.02355 0.00000 0.00000 -0.00022 -0.00022 0.02333 D32 -3.12576 0.00000 0.00000 -0.00016 -0.00016 -3.12592 D33 -3.12924 0.00000 0.00000 -0.00027 -0.00027 -3.12951 D34 0.00463 0.00000 0.00000 -0.00020 -0.00020 0.00443 D35 0.69867 0.00000 0.00000 -0.00184 -0.00184 0.69683 D36 2.87666 -0.00002 0.00000 -0.00232 -0.00232 2.87434 D37 -1.78269 0.00000 0.00000 0.00160 0.00160 -1.78109 D38 -2.34541 0.00000 0.00000 0.00111 0.00111 -2.34431 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003060 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-1.062012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.747248 -1.462256 0.013815 2 6 0 -3.676205 -1.744279 -0.765120 3 6 0 -2.710577 -0.714758 -1.140508 4 6 0 -2.937485 0.638870 -0.641870 5 6 0 -4.094459 0.869472 0.217659 6 6 0 -4.964154 -0.122570 0.520463 7 1 0 -1.361629 -2.071779 -2.114054 8 1 0 -5.471826 -2.229825 0.286156 9 1 0 -3.497909 -2.751305 -1.141068 10 6 0 -1.559321 -1.051172 -1.811491 11 6 0 -2.017463 1.630557 -0.848977 12 1 0 -4.233792 1.881765 0.598135 13 1 0 -5.835304 0.048938 1.148975 14 16 0 -0.141277 -0.707400 -0.000208 15 1 0 -2.054077 2.572640 -0.315457 16 1 0 -1.269559 1.609606 -1.634101 17 1 0 -0.977051 -0.331771 -2.375312 18 8 0 -0.395643 0.716293 0.127499 19 8 0 -0.412266 -1.780191 0.899146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457487 1.460571 0.000000 4 C 2.849543 2.498059 1.460287 0.000000 5 C 2.429947 2.823560 2.503904 1.459643 0.000000 6 C 1.448620 2.437515 2.861490 2.457274 1.353590 7 H 4.044967 2.698914 2.146847 3.463850 4.642866 8 H 1.090112 2.136630 3.457642 3.938721 3.392266 9 H 2.134537 1.089599 2.183441 3.472256 3.913060 10 C 3.696432 2.460993 1.374330 2.474590 3.772699 11 C 4.214454 3.761379 2.462905 1.368494 2.455784 12 H 3.433299 3.913766 3.476348 2.182387 1.090372 13 H 2.180862 3.397219 3.948276 3.457239 2.138028 14 S 4.667437 3.762436 2.810985 3.169061 4.261647 15 H 4.862301 4.633496 3.452346 2.150912 2.710748 16 H 4.924052 4.218486 2.779000 2.169984 3.457872 17 H 4.604379 3.445769 2.162529 2.791105 4.229033 18 O 4.867799 4.196817 3.002444 2.656856 3.703085 19 O 4.435872 3.663927 3.252318 3.821429 4.587340 6 7 8 9 10 6 C 0.000000 7 H 4.870141 0.000000 8 H 2.180173 4.762320 0.000000 9 H 3.438140 2.443798 2.491035 0.000000 10 C 4.230036 1.082711 4.593151 2.664215 0.000000 11 C 3.692127 3.967093 5.303178 4.634409 2.885828 12 H 2.134670 5.588899 4.305256 5.003168 4.643406 13 H 1.087816 5.929465 2.463602 4.306863 5.315885 14 S 4.886027 2.796271 5.551084 4.092198 2.325892 15 H 4.053574 5.028425 5.925083 5.577694 3.951572 16 H 4.614392 3.713681 6.007301 4.922009 2.682382 17 H 4.932166 1.801050 5.557789 3.705702 1.083729 18 O 4.661481 3.705540 5.871321 4.822608 2.870150 19 O 4.859094 3.172646 5.116353 3.824490 3.032286 11 12 13 14 15 11 C 0.000000 12 H 2.658825 0.000000 13 H 4.590124 2.495500 0.000000 14 S 3.115529 4.879597 5.857868 0.000000 15 H 1.083284 2.462339 4.776119 3.810098 0.000000 16 H 1.084537 3.720703 5.570209 3.051416 1.811553 17 H 2.694975 4.934318 6.013997 2.545728 3.720026 18 O 2.102305 4.038714 5.574827 1.451865 2.528367 19 O 4.155213 5.301376 5.728653 1.425888 4.808113 16 17 18 19 16 H 0.000000 17 H 2.098548 0.000000 18 O 2.159855 2.774984 0.000000 19 O 4.317756 3.624773 2.613073 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 2.515962 -1.170399 -0.231184 2 6 0 1.428452 -1.401685 0.541627 3 6 0 0.489812 -0.335307 0.880833 4 6 0 0.762418 0.998515 0.352589 5 6 0 1.935176 1.173924 -0.498544 6 6 0 2.778245 0.149592 -0.767218 7 1 0 -0.909619 -1.627876 1.870688 8 1 0 3.220333 -1.965401 -0.476496 9 1 0 1.216108 -2.393575 0.939486 10 6 0 -0.678297 -0.621203 1.546091 11 6 0 -0.129904 2.021650 0.525016 12 1 0 2.108783 2.172116 -0.901515 13 1 0 3.661010 0.279997 -1.389364 14 16 0 -2.065367 -0.279894 -0.289480 15 1 0 -0.059363 2.948993 -0.030470 16 1 0 -0.886735 2.041865 1.301559 17 1 0 -1.245088 0.128556 2.085608 18 8 0 -1.767332 1.132150 -0.448281 19 8 0 -1.816511 -1.381762 -1.159603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574852 0.8107883 0.6889683 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671996453 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000028 -0.000148 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823287133E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003868 0.000005246 0.000000411 2 6 0.000003811 0.000000514 -0.000002377 3 6 -0.000003538 0.000006421 -0.000004807 4 6 -0.000021799 -0.000018303 0.000010929 5 6 0.000006614 0.000003212 -0.000009380 6 6 -0.000001852 -0.000007757 0.000000404 7 1 0.000000253 0.000006871 -0.000000374 8 1 0.000000705 -0.000000328 0.000000682 9 1 0.000001860 -0.000000559 0.000003812 10 6 0.000016408 0.000010006 0.000022790 11 6 0.000071102 -0.000025015 0.000047846 12 1 -0.000000023 -0.000000481 0.000000814 13 1 0.000000020 0.000000373 -0.000000659 14 16 -0.000024675 -0.000032046 -0.000036119 15 1 -0.000019600 0.000015681 -0.000021653 16 1 -0.000007092 -0.000003348 -0.000009001 17 1 0.000001292 -0.000005607 0.000006442 18 8 -0.000018812 0.000041334 -0.000003247 19 8 -0.000000806 0.000003787 -0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071102 RMS 0.000017060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000086297 RMS 0.000022287 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06580 0.00473 0.00744 0.00869 0.01095 Eigenvalues --- 0.01619 0.01697 0.01956 0.02278 0.02284 Eigenvalues --- 0.02525 0.02714 0.02774 0.03042 0.03187 Eigenvalues --- 0.03616 0.06237 0.07885 0.07909 0.08549 Eigenvalues --- 0.09562 0.10291 0.10804 0.10943 0.11158 Eigenvalues --- 0.11262 0.13790 0.14838 0.15012 0.16495 Eigenvalues --- 0.19314 0.22376 0.24654 0.26264 0.26368 Eigenvalues --- 0.26803 0.27155 0.27490 0.28006 0.28066 Eigenvalues --- 0.29642 0.40562 0.41543 0.43193 0.46010 Eigenvalues --- 0.49369 0.58569 0.63832 0.66540 0.70558 Eigenvalues --- 0.83425 Eigenvectors required to have negative eigenvalues: R17 D20 D26 D29 D18 1 -0.64828 -0.29568 0.27755 0.25327 -0.23935 R18 R20 R7 A27 D17 1 0.19285 -0.15547 0.15382 -0.14820 0.13737 RFO step: Lambda0=1.582500208D-07 Lambda=-1.94499170D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055149 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73749 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75954 -0.00003 0.00000 0.00009 0.00009 2.75963 R7 2.59711 0.00000 0.00000 -0.00009 -0.00009 2.59702 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58608 0.00000 0.00000 -0.00009 -0.00009 2.58599 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R14 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R15 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 3.97278 -0.00005 0.00000 0.00121 0.00121 3.97399 R18 2.74363 0.00003 0.00000 -0.00007 -0.00007 2.74355 R19 2.69454 -0.00001 0.00000 -0.00003 -0.00003 2.69451 R20 4.08153 -0.00001 0.00000 0.00003 0.00003 4.08156 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A8 2.10222 0.00002 0.00000 0.00002 0.00002 2.10224 A9 2.12208 -0.00003 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 A11 2.11249 -0.00005 0.00000 -0.00005 -0.00005 2.11244 A12 2.10310 0.00004 0.00000 0.00008 0.00008 2.10317 A13 2.12377 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11780 0.00000 0.00000 0.00006 0.00006 2.11786 A20 2.14312 0.00000 0.00000 0.00007 0.00007 2.14318 A21 1.96303 0.00000 0.00000 -0.00002 -0.00002 1.96301 A22 2.13287 0.00001 0.00000 0.00006 0.00006 2.13293 A23 2.16419 0.00000 0.00000 -0.00002 -0.00002 2.16416 A24 1.70439 -0.00009 0.00000 -0.00014 -0.00014 1.70426 A25 1.97865 -0.00001 0.00000 -0.00006 -0.00006 1.97859 A26 1.74723 0.00008 0.00000 0.00088 0.00088 1.74811 A27 2.27706 0.00000 0.00000 0.00010 0.00010 2.27716 A28 2.11852 -0.00008 0.00000 -0.00032 -0.00032 2.11821 A29 1.98747 -0.00006 0.00000 -0.00054 -0.00054 1.98693 D1 -0.01465 0.00000 0.00000 -0.00008 -0.00008 -0.01473 D2 3.12854 -0.00001 0.00000 -0.00015 -0.00015 3.12839 D3 3.13228 0.00000 0.00000 -0.00002 -0.00002 3.13226 D4 -0.00771 0.00000 0.00000 -0.00009 -0.00009 -0.00780 D5 0.00172 0.00000 0.00000 -0.00018 -0.00018 0.00154 D6 -3.13252 0.00000 0.00000 -0.00016 -0.00016 -3.13268 D7 3.13817 0.00000 0.00000 -0.00025 -0.00025 3.13793 D8 0.00394 0.00000 0.00000 -0.00022 -0.00022 0.00371 D9 0.00263 0.00000 0.00000 0.00046 0.00046 0.00309 D10 3.02089 -0.00002 0.00000 0.00058 0.00058 3.02147 D11 -3.14050 0.00000 0.00000 0.00053 0.00053 -3.13997 D12 -0.12223 -0.00001 0.00000 0.00064 0.00064 -0.12159 D13 0.02097 0.00001 0.00000 -0.00057 -0.00057 0.02040 D14 3.03871 0.00000 0.00000 -0.00030 -0.00030 3.03841 D15 -2.99581 0.00002 0.00000 -0.00069 -0.00069 -2.99650 D16 0.02193 0.00002 0.00000 -0.00042 -0.00042 0.02151 D17 0.04699 0.00001 0.00000 0.00015 0.00015 0.04714 D18 2.79814 0.00001 0.00000 0.00047 0.00047 2.79861 D19 3.06023 -0.00001 0.00000 0.00027 0.00027 3.06050 D20 -0.47181 0.00000 0.00000 0.00059 0.00059 -0.47121 D21 -0.03447 -0.00001 0.00000 0.00033 0.00033 -0.03414 D22 3.11790 -0.00001 0.00000 0.00028 0.00028 3.11818 D23 -3.05290 0.00000 0.00000 0.00007 0.00007 -3.05283 D24 0.09947 0.00000 0.00000 0.00002 0.00002 0.09948 D25 -2.90480 0.00001 0.00000 -0.00101 -0.00101 -2.90580 D26 0.37667 0.00002 0.00000 -0.00073 -0.00073 0.37595 D27 -1.03565 0.00005 0.00000 0.00000 0.00000 -1.03565 D28 0.10996 0.00000 0.00000 -0.00074 -0.00074 0.10922 D29 -2.89176 0.00001 0.00000 -0.00046 -0.00046 -2.89222 D30 1.97911 0.00005 0.00000 0.00027 0.00027 1.97937 D31 0.02333 0.00000 0.00000 0.00005 0.00005 0.02338 D32 -3.12592 0.00000 0.00000 0.00002 0.00002 -3.12590 D33 -3.12951 0.00000 0.00000 0.00011 0.00011 -3.12940 D34 0.00443 0.00000 0.00000 0.00008 0.00008 0.00451 D35 0.69683 0.00000 0.00000 0.00063 0.00063 0.69746 D36 2.87434 0.00001 0.00000 0.00090 0.00090 2.87524 D37 -1.78109 0.00000 0.00000 -0.00066 -0.00066 -1.78175 D38 -2.34431 0.00001 0.00000 -0.00039 -0.00039 -2.34469 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001797 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-1.812441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,18) 2.1023 -DE/DX = -0.0001 ! ! R18 R(14,18) 1.4519 -DE/DX = 0.0 ! ! R19 R(14,19) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8144 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.663 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3605 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5744 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4481 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5863 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.079 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0366 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4985 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3492 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2212 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8909 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3409 -DE/DX = 0.0 ! ! A20 A(3,10,17) 122.7916 -DE/DX = 0.0 ! ! A21 A(7,10,17) 112.4734 -DE/DX = 0.0 ! ! A22 A(4,11,15) 122.2045 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.9987 -DE/DX = 0.0 ! ! A24 A(4,11,18) 97.6545 -DE/DX = -0.0001 ! ! A25 A(15,11,16) 113.3685 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1089 -DE/DX = 0.0001 ! ! A27 A(18,14,19) 130.4657 -DE/DX = 0.0 ! ! A28 A(11,18,14) 121.3825 -DE/DX = -0.0001 ! ! A29 A(14,18,16) 113.8736 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.8394 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2522 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4664 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.442 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0985 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4801 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8041 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2255 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1505 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0845 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9373 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.0033 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.2014 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1051 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6473 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2564 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.6925 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 160.3217 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.3383 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) -27.0325 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9749 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6425 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9184 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.699 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -166.4326 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 21.5818 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -59.3383 -DE/DX = 0.0001 ! ! D28 D(5,4,11,15) 6.3001 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -165.6855 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 113.3944 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3365 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1021 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3079 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2535 -DE/DX = 0.0 ! ! D35 D(4,11,18,14) 39.9252 -DE/DX = 0.0 ! ! D36 D(15,11,18,14) 164.6876 -DE/DX = 0.0 ! ! D37 D(19,14,18,11) -102.0489 -DE/DX = 0.0 ! ! D38 D(19,14,18,16) -134.3189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.747248 -1.462256 0.013815 2 6 0 -3.676205 -1.744279 -0.765120 3 6 0 -2.710577 -0.714758 -1.140508 4 6 0 -2.937485 0.638870 -0.641870 5 6 0 -4.094459 0.869472 0.217659 6 6 0 -4.964154 -0.122570 0.520463 7 1 0 -1.361629 -2.071779 -2.114054 8 1 0 -5.471826 -2.229825 0.286156 9 1 0 -3.497909 -2.751305 -1.141068 10 6 0 -1.559321 -1.051172 -1.811491 11 6 0 -2.017463 1.630557 -0.848977 12 1 0 -4.233792 1.881765 0.598135 13 1 0 -5.835304 0.048938 1.148975 14 16 0 -0.141277 -0.707400 -0.000208 15 1 0 -2.054077 2.572640 -0.315457 16 1 0 -1.269559 1.609606 -1.634101 17 1 0 -0.977051 -0.331771 -2.375312 18 8 0 -0.395643 0.716293 0.127499 19 8 0 -0.412266 -1.780191 0.899146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457487 1.460571 0.000000 4 C 2.849543 2.498059 1.460287 0.000000 5 C 2.429947 2.823560 2.503904 1.459643 0.000000 6 C 1.448620 2.437515 2.861490 2.457274 1.353590 7 H 4.044967 2.698914 2.146847 3.463850 4.642866 8 H 1.090112 2.136630 3.457642 3.938721 3.392266 9 H 2.134537 1.089599 2.183441 3.472256 3.913060 10 C 3.696432 2.460993 1.374330 2.474590 3.772699 11 C 4.214454 3.761379 2.462905 1.368494 2.455784 12 H 3.433299 3.913766 3.476348 2.182387 1.090372 13 H 2.180862 3.397219 3.948276 3.457239 2.138028 14 S 4.667437 3.762436 2.810985 3.169061 4.261647 15 H 4.862301 4.633496 3.452346 2.150912 2.710748 16 H 4.924052 4.218486 2.779000 2.169984 3.457872 17 H 4.604379 3.445769 2.162529 2.791105 4.229033 18 O 4.867799 4.196817 3.002444 2.656856 3.703085 19 O 4.435872 3.663927 3.252318 3.821429 4.587340 6 7 8 9 10 6 C 0.000000 7 H 4.870141 0.000000 8 H 2.180173 4.762320 0.000000 9 H 3.438140 2.443798 2.491035 0.000000 10 C 4.230036 1.082711 4.593151 2.664215 0.000000 11 C 3.692127 3.967093 5.303178 4.634409 2.885828 12 H 2.134670 5.588899 4.305256 5.003168 4.643406 13 H 1.087816 5.929465 2.463602 4.306863 5.315885 14 S 4.886027 2.796271 5.551084 4.092198 2.325892 15 H 4.053574 5.028425 5.925083 5.577694 3.951572 16 H 4.614392 3.713681 6.007301 4.922009 2.682382 17 H 4.932166 1.801050 5.557789 3.705702 1.083729 18 O 4.661481 3.705540 5.871321 4.822608 2.870150 19 O 4.859094 3.172646 5.116353 3.824490 3.032286 11 12 13 14 15 11 C 0.000000 12 H 2.658825 0.000000 13 H 4.590124 2.495500 0.000000 14 S 3.115529 4.879597 5.857868 0.000000 15 H 1.083284 2.462339 4.776119 3.810098 0.000000 16 H 1.084537 3.720703 5.570209 3.051416 1.811553 17 H 2.694975 4.934318 6.013997 2.545728 3.720026 18 O 2.102305 4.038714 5.574827 1.451865 2.528367 19 O 4.155213 5.301376 5.728653 1.425888 4.808113 16 17 18 19 16 H 0.000000 17 H 2.098548 0.000000 18 O 2.159855 2.774984 0.000000 19 O 4.317756 3.624773 2.613073 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 2.515962 -1.170399 -0.231184 2 6 0 1.428452 -1.401685 0.541627 3 6 0 0.489812 -0.335307 0.880833 4 6 0 0.762418 0.998515 0.352589 5 6 0 1.935176 1.173924 -0.498544 6 6 0 2.778245 0.149592 -0.767218 7 1 0 -0.909619 -1.627876 1.870688 8 1 0 3.220333 -1.965401 -0.476496 9 1 0 1.216108 -2.393575 0.939486 10 6 0 -0.678297 -0.621203 1.546091 11 6 0 -0.129904 2.021650 0.525016 12 1 0 2.108783 2.172116 -0.901515 13 1 0 3.661010 0.279997 -1.389364 14 16 0 -2.065367 -0.279894 -0.289480 15 1 0 -0.059363 2.948993 -0.030470 16 1 0 -0.886735 2.041865 1.301559 17 1 0 -1.245088 0.128556 2.085608 18 8 0 -1.767332 1.132150 -0.448281 19 8 0 -1.816511 -1.381762 -1.159603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574852 0.8107883 0.6889683 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058248 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079199 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209122 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529753 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856497 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.808435 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852571 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848887 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826672 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645462 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.621899 Mulliken charges: 1 1 C -0.058248 2 C -0.243074 3 C 0.191666 4 C -0.142141 5 C -0.079199 6 C -0.209122 7 H 0.173587 8 H 0.142539 9 H 0.161779 10 C -0.529753 11 C -0.101215 12 H 0.143503 13 H 0.153605 14 S 1.191565 15 H 0.147429 16 H 0.151113 17 H 0.173328 18 O -0.645462 19 O -0.621899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084291 2 C -0.081295 3 C 0.191666 4 C -0.142141 5 C 0.064304 6 C -0.055517 10 C -0.182838 11 C 0.197327 14 S 1.191565 18 O -0.645462 19 O -0.621899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4318 Y= 1.3991 Z= 2.4952 Tot= 2.8931 N-N= 3.410671996453D+02 E-N=-6.107147749647D+02 KE=-3.438859003866D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|HYT215|31-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-4.7472477088,-1.4622557991,0. 0138149832|C,-3.6762045305,-1.7442794159,-0.7651199514|C,-2.710576845, -0.7147583341,-1.1405084638|C,-2.9374848749,0.6388698918,-0.6418700555 |C,-4.0944592144,0.8694720397,0.2176594564|C,-4.9641537927,-0.12256959 56,0.5204630293|H,-1.3616292216,-2.0717785432,-2.1140535429|H,-5.47182 55741,-2.2298249228,0.2861555496|H,-3.4979086667,-2.7513050098,-1.1410 675827|C,-1.5593205555,-1.0511724434,-1.8114914217|C,-2.0174631476,1.6 305569523,-0.8489767113|H,-4.2337918031,1.8817646743,0.5981354628|H,-5 .8353041624,0.048938089,1.1489746017|S,-0.1412771156,-0.7073995074,-0. 0002084113|H,-2.0540772494,2.5726401714,-0.3154569712|H,-1.269558608,1 .6096064731,-1.6341008145|H,-0.9770511376,-0.3317713293,-2.3753120121| O,-0.3956426063,0.7162927466,0.1274987101|O,-0.4122662658,-1.780191447 3,0.8991461453||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD= 2.745e-009|RMSF=1.706e-005|Dipole=-0.1651192,0.5315599,-0.9928523|PG=C 01 [X(C8H8O2S1)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 11:46:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16C.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7472477088,-1.4622557991,0.0138149832 C,0,-3.6762045305,-1.7442794159,-0.7651199514 C,0,-2.710576845,-0.7147583341,-1.1405084638 C,0,-2.9374848749,0.6388698918,-0.6418700555 C,0,-4.0944592144,0.8694720397,0.2176594564 C,0,-4.9641537927,-0.1225695956,0.5204630293 H,0,-1.3616292216,-2.0717785432,-2.1140535429 H,0,-5.4718255741,-2.2298249228,0.2861555496 H,0,-3.4979086667,-2.7513050098,-1.1410675827 C,0,-1.5593205555,-1.0511724434,-1.8114914217 C,0,-2.0174631476,1.6305569523,-0.8489767113 H,0,-4.2337918031,1.8817646743,0.5981354628 H,0,-5.8353041624,0.048938089,1.1489746017 S,0,-0.1412771156,-0.7073995074,-0.0002084113 H,0,-2.0540772494,2.5726401714,-0.3154569712 H,0,-1.269558608,1.6096064731,-1.6341008145 H,0,-0.9770511376,-0.3317713293,-2.3753120121 O,0,-0.3956426063,0.7162927466,0.1274987101 O,0,-0.4122662658,-1.7801914473,0.8991461453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.1023 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.4519 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.663 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6005 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3605 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5744 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4481 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5863 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.079 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0366 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4985 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6833 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9645 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3492 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2212 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8909 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3409 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 122.7916 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 112.4734 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 122.2045 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.9987 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 97.6545 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 113.3685 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 100.1089 calculate D2E/DX2 analytically ! ! A27 A(18,14,19) 130.4657 calculate D2E/DX2 analytically ! ! A28 A(11,18,14) 121.3825 calculate D2E/DX2 analytically ! ! A29 A(14,18,16) 113.8736 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8394 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2522 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4664 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.442 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0985 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4801 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8041 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2255 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1505 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0845 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9373 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0033 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.2014 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.1051 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6473 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2564 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 2.6925 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 160.3217 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 175.3383 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) -27.0325 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9749 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6425 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9184 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.699 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,15) -166.4326 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 21.5818 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -59.3383 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 6.3001 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -165.6855 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 113.3944 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3365 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1021 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3079 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2535 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,14) 39.9252 calculate D2E/DX2 analytically ! ! D36 D(15,11,18,14) 164.6876 calculate D2E/DX2 analytically ! ! D37 D(19,14,18,11) -102.0489 calculate D2E/DX2 analytically ! ! D38 D(19,14,18,16) -134.3189 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 -4.747248 -1.462256 0.013815 2 6 0 -3.676205 -1.744279 -0.765120 3 6 0 -2.710577 -0.714758 -1.140508 4 6 0 -2.937485 0.638870 -0.641870 5 6 0 -4.094459 0.869472 0.217659 6 6 0 -4.964154 -0.122570 0.520463 7 1 0 -1.361629 -2.071779 -2.114054 8 1 0 -5.471826 -2.229825 0.286156 9 1 0 -3.497909 -2.751305 -1.141068 10 6 0 -1.559321 -1.051172 -1.811491 11 6 0 -2.017463 1.630557 -0.848977 12 1 0 -4.233792 1.881765 0.598135 13 1 0 -5.835304 0.048938 1.148975 14 16 0 -0.141277 -0.707400 -0.000208 15 1 0 -2.054077 2.572640 -0.315457 16 1 0 -1.269559 1.609606 -1.634101 17 1 0 -0.977051 -0.331771 -2.375312 18 8 0 -0.395643 0.716293 0.127499 19 8 0 -0.412266 -1.780191 0.899146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457487 1.460571 0.000000 4 C 2.849543 2.498059 1.460287 0.000000 5 C 2.429947 2.823560 2.503904 1.459643 0.000000 6 C 1.448620 2.437515 2.861490 2.457274 1.353590 7 H 4.044967 2.698914 2.146847 3.463850 4.642866 8 H 1.090112 2.136630 3.457642 3.938721 3.392266 9 H 2.134537 1.089599 2.183441 3.472256 3.913060 10 C 3.696432 2.460993 1.374330 2.474590 3.772699 11 C 4.214454 3.761379 2.462905 1.368494 2.455784 12 H 3.433299 3.913766 3.476348 2.182387 1.090372 13 H 2.180862 3.397219 3.948276 3.457239 2.138028 14 S 4.667437 3.762436 2.810985 3.169061 4.261647 15 H 4.862301 4.633496 3.452346 2.150912 2.710748 16 H 4.924052 4.218486 2.779000 2.169984 3.457872 17 H 4.604379 3.445769 2.162529 2.791105 4.229033 18 O 4.867799 4.196817 3.002444 2.656856 3.703085 19 O 4.435872 3.663927 3.252318 3.821429 4.587340 6 7 8 9 10 6 C 0.000000 7 H 4.870141 0.000000 8 H 2.180173 4.762320 0.000000 9 H 3.438140 2.443798 2.491035 0.000000 10 C 4.230036 1.082711 4.593151 2.664215 0.000000 11 C 3.692127 3.967093 5.303178 4.634409 2.885828 12 H 2.134670 5.588899 4.305256 5.003168 4.643406 13 H 1.087816 5.929465 2.463602 4.306863 5.315885 14 S 4.886027 2.796271 5.551084 4.092198 2.325892 15 H 4.053574 5.028425 5.925083 5.577694 3.951572 16 H 4.614392 3.713681 6.007301 4.922009 2.682382 17 H 4.932166 1.801050 5.557789 3.705702 1.083729 18 O 4.661481 3.705540 5.871321 4.822608 2.870150 19 O 4.859094 3.172646 5.116353 3.824490 3.032286 11 12 13 14 15 11 C 0.000000 12 H 2.658825 0.000000 13 H 4.590124 2.495500 0.000000 14 S 3.115529 4.879597 5.857868 0.000000 15 H 1.083284 2.462339 4.776119 3.810098 0.000000 16 H 1.084537 3.720703 5.570209 3.051416 1.811553 17 H 2.694975 4.934318 6.013997 2.545728 3.720026 18 O 2.102305 4.038714 5.574827 1.451865 2.528367 19 O 4.155213 5.301376 5.728653 1.425888 4.808113 16 17 18 19 16 H 0.000000 17 H 2.098548 0.000000 18 O 2.159855 2.774984 0.000000 19 O 4.317756 3.624773 2.613073 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 2.515962 -1.170399 -0.231184 2 6 0 1.428452 -1.401685 0.541627 3 6 0 0.489812 -0.335307 0.880833 4 6 0 0.762418 0.998515 0.352589 5 6 0 1.935176 1.173924 -0.498544 6 6 0 2.778245 0.149592 -0.767218 7 1 0 -0.909619 -1.627876 1.870688 8 1 0 3.220333 -1.965401 -0.476496 9 1 0 1.216108 -2.393575 0.939486 10 6 0 -0.678297 -0.621203 1.546091 11 6 0 -0.129904 2.021650 0.525016 12 1 0 2.108783 2.172116 -0.901515 13 1 0 3.661010 0.279997 -1.389364 14 16 0 -2.065367 -0.279894 -0.289480 15 1 0 -0.059363 2.948993 -0.030470 16 1 0 -0.886735 2.041865 1.301559 17 1 0 -1.245088 0.128556 2.085608 18 8 0 -1.767332 1.132150 -0.448281 19 8 0 -1.816511 -1.381762 -1.159603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574852 0.8107883 0.6889683 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671996453 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16C.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823286809E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.30D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058248 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808334 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142141 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079199 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209122 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529753 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856497 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.808435 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852571 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848887 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826672 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645462 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.621899 Mulliken charges: 1 1 C -0.058248 2 C -0.243074 3 C 0.191666 4 C -0.142141 5 C -0.079199 6 C -0.209122 7 H 0.173587 8 H 0.142539 9 H 0.161779 10 C -0.529753 11 C -0.101215 12 H 0.143503 13 H 0.153605 14 S 1.191565 15 H 0.147429 16 H 0.151113 17 H 0.173328 18 O -0.645462 19 O -0.621899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084291 2 C -0.081295 3 C 0.191666 4 C -0.142141 5 C 0.064304 6 C -0.055517 10 C -0.182838 11 C 0.197327 14 S 1.191565 18 O -0.645462 19 O -0.621899 APT charges: 1 1 C 0.092355 2 C -0.377400 3 C 0.422083 4 C -0.389774 5 C 0.002485 6 C -0.389060 7 H 0.226132 8 H 0.172849 9 H 0.181021 10 C -0.820470 11 C 0.036009 12 H 0.161239 13 H 0.194634 14 S 1.084234 15 H 0.187621 16 H 0.133635 17 H 0.186406 18 O -0.519094 19 O -0.584916 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265204 2 C -0.196379 3 C 0.422083 4 C -0.389774 5 C 0.163725 6 C -0.194427 10 C -0.407932 11 C 0.357265 14 S 1.084234 18 O -0.519094 19 O -0.584916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4318 Y= 1.3991 Z= 2.4952 Tot= 2.8931 N-N= 3.410671996453D+02 E-N=-6.107147749647D+02 KE=-3.438859003798D+01 Exact polarizability: 132.276 -0.514 127.140 -18.879 -2.742 60.029 Approx polarizability: 99.497 -5.271 124.254 -19.011 1.592 50.945 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 --- -334.3953 -0.7576 -0.3329 -0.0098 1.4993 1.6902 Low frequencies --- 2.5664 63.5013 84.1597 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2582936 16.0772018 44.6957645 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 -- -334.3953 63.5013 84.1597 Red. masses -- 7.0744 7.4418 5.2911 Frc consts -- 0.4661 0.0177 0.0221 IR Inten -- 32.7781 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 15 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 16 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 17 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 18 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.2503 176.8442 224.1034 Red. masses -- 6.5558 8.9184 4.8705 Frc consts -- 0.0513 0.1643 0.1441 IR Inten -- 2.6429 1.3503 19.3171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 15 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 16 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 17 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 18 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 19 8 -0.21 -0.10 0.04 -0.30 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7532 295.2191 304.8057 Red. masses -- 3.9090 14.1749 9.0931 Frc consts -- 0.1357 0.7279 0.4977 IR Inten -- 0.1954 60.4660 70.8064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 15 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 16 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 17 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 18 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 19 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7945 420.3314 434.7927 Red. masses -- 2.7528 2.6372 2.5789 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3291 2.7146 9.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 15 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.07 16 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 17 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 18 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 19 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.1041 490.1330 558.0385 Red. masses -- 2.8207 4.8939 6.7867 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.1216 0.6739 1.6896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 15 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 16 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 17 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 18 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 19 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 703.0303 711.1247 747.8726 Red. masses -- 1.1947 2.2543 1.1282 Frc consts -- 0.3479 0.6717 0.3718 IR Inten -- 23.6664 0.2103 5.8779 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 -0.04 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 8 1 0.10 0.04 0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 9 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 11 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 0.17 0.08 0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 13 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 14 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 1 -0.36 -0.21 -0.41 0.18 0.17 0.29 -0.15 -0.09 -0.18 16 1 0.46 0.23 0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 17 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 18 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5901 821.9333 853.9782 Red. masses -- 1.2640 5.8098 2.9224 Frc consts -- 0.4917 2.3125 1.2557 IR Inten -- 41.4005 3.1894 32.9784 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 8 1 -0.27 -0.12 -0.43 -0.28 0.15 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 15 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 16 1 0.16 0.05 0.15 -0.12 0.29 0.03 0.12 0.15 0.03 17 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 18 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 893.9900 898.2071 948.7416 Red. masses -- 2.9293 1.9501 1.5128 Frc consts -- 1.3794 0.9270 0.8023 IR Inten -- 60.6971 42.3888 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.09 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.06 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.03 0.02 0.31 0.09 -0.01 0.10 0.28 -0.07 -0.16 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.41 0.35 0.06 0.46 0.10 -0.03 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.03 0.09 0.02 11 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.17 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.26 -0.04 -0.12 -0.16 14 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 15 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 16 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 17 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 18 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.0122 962.0413 985.2752 Red. masses -- 1.5532 1.5214 1.6856 Frc consts -- 0.8417 0.8296 0.9641 IR Inten -- 3.9314 2.9262 2.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 -0.04 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 8 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 -0.03 0.12 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 16 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 17 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 18 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4450 1054.7857 1106.2148 Red. masses -- 1.3557 1.2914 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2710 6.1959 5.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 14 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 16 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 17 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 18 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2202 1185.6810 1194.5076 Red. masses -- 1.3589 13.4790 1.0617 Frc consts -- 1.0908 11.1646 0.8926 IR Inten -- 6.2829 185.5432 2.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 15 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 16 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 17 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 18 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7889 1307.3520 1322.7305 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1703 1.2248 IR Inten -- 1.4731 20.3990 25.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 7 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 16 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 17 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 18 8 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 -- 1359.2642 1382.5754 1446.7355 Red. masses -- 1.8934 1.9373 6.5319 Frc consts -- 2.0611 2.1818 8.0550 IR Inten -- 5.6981 11.0271 22.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 16 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 17 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 18 8 0.00 0.00 0.00 0.00 -0.01 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 -- 1575.0070 1649.9443 1661.7208 Red. masses -- 8.4085 9.6648 9.8387 Frc consts -- 12.2895 15.5017 16.0067 IR Inten -- 116.2705 76.3609 9.7910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 16 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 17 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 18 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5115 2708.0776 2717.0805 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0514 4.7361 4.7625 IR Inten -- 37.2196 39.7857 50.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 0.53 -0.20 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 -0.01 0.00 0.01 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 0.01 -0.01 -0.53 0.29 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 -0.55 0.06 0.56 -0.01 0.00 0.01 17 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 0.52 0.42 18 8 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 -- 2744.2754 2747.3621 2756.1493 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8429 53.1845 80.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.11 -0.02 0.08 0.38 0.05 -0.27 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.04 16 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 17 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 18 8 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 -- 2761.7711 2765.5176 2775.8737 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7548 4.8366 4.7821 IR Inten -- 212.2436 203.4364 125.1986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 16 1 -0.38 0.01 0.40 -0.14 0.00 0.15 0.09 0.00 -0.10 17 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 18 8 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1088.843012225.909292619.48382 X 0.99948 -0.01445 -0.02898 Y 0.01348 0.99935 -0.03336 Z 0.02944 0.03295 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03307 Rotational constants (GHZ): 1.65749 0.81079 0.68897 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.5 (Joules/Mol) 82.82970 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.36 121.09 165.82 254.44 322.43 (Kelvin) 349.27 424.75 438.55 501.84 604.76 625.57 644.72 705.19 802.89 1011.50 1023.15 1076.02 1169.13 1182.58 1228.68 1286.25 1292.32 1365.03 1379.80 1384.16 1417.59 1492.65 1517.60 1591.59 1679.37 1705.93 1718.63 1831.26 1880.99 1903.11 1955.68 1989.22 2081.53 2266.08 2373.90 2390.84 2497.01 3896.31 3909.27 3948.40 3952.84 3965.48 3973.57 3978.96 3993.86 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136782 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.345 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719397D-44 -44.143032 -101.643086 Total V=0 0.372811D+17 16.571489 38.157264 Vib (Bot) 0.931673D-58 -58.030736 -133.620708 Vib (Bot) 1 0.325058D+01 0.511961 1.178834 Vib (Bot) 2 0.244544D+01 0.388357 0.894225 Vib (Bot) 3 0.177508D+01 0.249217 0.573843 Vib (Bot) 4 0.113698D+01 0.055751 0.128373 Vib (Bot) 5 0.881115D+00 -0.054967 -0.126567 Vib (Bot) 6 0.806719D+00 -0.093277 -0.214779 Vib (Bot) 7 0.645911D+00 -0.189827 -0.437093 Vib (Bot) 8 0.622230D+00 -0.206049 -0.474445 Vib (Bot) 9 0.529377D+00 -0.276235 -0.636055 Vib (Bot) 10 0.417635D+00 -0.379204 -0.873149 Vib (Bot) 11 0.399237D+00 -0.398769 -0.918200 Vib (Bot) 12 0.383283D+00 -0.416480 -0.958980 Vib (Bot) 13 0.338249D+00 -0.470764 -1.083974 Vib (Bot) 14 0.279047D+00 -0.554322 -1.276374 Vib (V=0) 0.482819D+03 2.683784 6.179642 Vib (V=0) 1 0.378881D+01 0.578503 1.332053 Vib (V=0) 2 0.299603D+01 0.476546 1.097289 Vib (V=0) 3 0.234415D+01 0.369986 0.851923 Vib (V=0) 4 0.174206D+01 0.241063 0.555069 Vib (V=0) 5 0.151310D+01 0.179866 0.414158 Vib (V=0) 6 0.144910D+01 0.161099 0.370945 Vib (V=0) 7 0.131682D+01 0.119528 0.275223 Vib (V=0) 8 0.129823D+01 0.113351 0.261001 Vib (V=0) 9 0.122818D+01 0.089261 0.205530 Vib (V=0) 10 0.115147D+01 0.061254 0.141043 Vib (V=0) 11 0.113984D+01 0.056842 0.130884 Vib (V=0) 12 0.113000D+01 0.053080 0.122222 Vib (V=0) 13 0.110367D+01 0.042837 0.098637 Vib (V=0) 14 0.107260D+01 0.030437 0.070083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901967D+06 5.955191 13.712333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003867 0.000005245 0.000000410 2 6 0.000003810 0.000000513 -0.000002376 3 6 -0.000003536 0.000006420 -0.000004808 4 6 -0.000021796 -0.000018300 0.000010929 5 6 0.000006612 0.000003211 -0.000009379 6 6 -0.000001852 -0.000007755 0.000000404 7 1 0.000000253 0.000006871 -0.000000374 8 1 0.000000704 -0.000000328 0.000000682 9 1 0.000001860 -0.000000559 0.000003812 10 6 0.000016405 0.000010006 0.000022789 11 6 0.000071099 -0.000025016 0.000047845 12 1 -0.000000023 -0.000000481 0.000000814 13 1 0.000000020 0.000000373 -0.000000659 14 16 -0.000024674 -0.000032045 -0.000036118 15 1 -0.000019600 0.000015681 -0.000021653 16 1 -0.000007092 -0.000003348 -0.000009001 17 1 0.000001292 -0.000005607 0.000006442 18 8 -0.000018810 0.000041332 -0.000003246 19 8 -0.000000806 0.000003787 -0.000006511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071099 RMS 0.000017059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086293 RMS 0.000022286 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 --- -0.03936 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02311 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07431 0.08135 0.08681 Eigenvalues --- 0.09754 0.10322 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13956 0.14789 0.14970 0.16479 Eigenvalues --- 0.19692 0.24023 0.26147 0.26251 0.26428 Eigenvalues --- 0.26927 0.27280 0.27436 0.28033 0.28416 Eigenvalues --- 0.31177 0.40349 0.41840 0.44149 0.46898 Eigenvalues --- 0.49347 0.60774 0.64169 0.67688 0.70870 Eigenvalues --- 0.89970 Eigenvectors required to have negative eigenvalues: R17 D20 D26 D29 D18 1 -0.70865 -0.30529 0.29609 0.25690 -0.23911 R20 R18 A27 R7 D17 1 -0.17505 0.14880 -0.13253 0.12625 0.11702 Angle between quadratic step and forces= 86.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053475 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73749 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75954 -0.00003 0.00000 0.00009 0.00009 2.75963 R7 2.59711 0.00000 0.00000 -0.00010 -0.00010 2.59701 R8 2.75833 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58608 0.00000 0.00000 -0.00010 -0.00010 2.58598 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04601 R14 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R15 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 3.97278 -0.00005 0.00000 0.00135 0.00135 3.97413 R18 2.74363 0.00003 0.00000 -0.00008 -0.00008 2.74355 R19 2.69454 -0.00001 0.00000 -0.00003 -0.00003 2.69451 R20 4.08153 -0.00001 0.00000 -0.00001 -0.00001 4.08153 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A8 2.10222 0.00002 0.00000 0.00003 0.00003 2.10224 A9 2.12208 -0.00003 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 A11 2.11249 -0.00005 0.00000 -0.00005 -0.00005 2.11244 A12 2.10310 0.00004 0.00000 0.00008 0.00008 2.10318 A13 2.12377 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11780 0.00000 0.00000 0.00006 0.00006 2.11786 A20 2.14312 0.00000 0.00000 0.00007 0.00007 2.14319 A21 1.96303 0.00000 0.00000 -0.00003 -0.00003 1.96300 A22 2.13287 0.00001 0.00000 0.00005 0.00005 2.13293 A23 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A24 1.70439 -0.00009 0.00000 -0.00011 -0.00011 1.70428 A25 1.97865 -0.00001 0.00000 -0.00006 -0.00006 1.97860 A26 1.74723 0.00008 0.00000 0.00096 0.00096 1.74819 A27 2.27706 0.00000 0.00000 0.00009 0.00009 2.27715 A28 2.11852 -0.00008 0.00000 -0.00035 -0.00035 2.11817 A29 1.98747 -0.00006 0.00000 -0.00049 -0.00049 1.98698 D1 -0.01465 0.00000 0.00000 -0.00007 -0.00007 -0.01472 D2 3.12854 -0.00001 0.00000 -0.00014 -0.00014 3.12840 D3 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13227 D4 -0.00771 0.00000 0.00000 -0.00008 -0.00008 -0.00780 D5 0.00172 0.00000 0.00000 -0.00017 -0.00017 0.00155 D6 -3.13252 0.00000 0.00000 -0.00015 -0.00015 -3.13267 D7 3.13817 0.00000 0.00000 -0.00023 -0.00023 3.13795 D8 0.00394 0.00000 0.00000 -0.00020 -0.00020 0.00373 D9 0.00263 0.00000 0.00000 0.00043 0.00043 0.00306 D10 3.02089 -0.00002 0.00000 0.00056 0.00056 3.02145 D11 -3.14050 0.00000 0.00000 0.00050 0.00050 -3.14000 D12 -0.12223 -0.00001 0.00000 0.00062 0.00062 -0.12161 D13 0.02097 0.00001 0.00000 -0.00055 -0.00055 0.02041 D14 3.03871 0.00000 0.00000 -0.00026 -0.00026 3.03844 D15 -2.99581 0.00002 0.00000 -0.00068 -0.00068 -2.99649 D16 0.02193 0.00002 0.00000 -0.00039 -0.00039 0.02154 D17 0.04699 0.00001 0.00000 0.00016 0.00016 0.04716 D18 2.79814 0.00001 0.00000 0.00048 0.00048 2.79862 D19 3.06023 -0.00001 0.00000 0.00029 0.00029 3.06052 D20 -0.47181 0.00000 0.00000 0.00061 0.00061 -0.47120 D21 -0.03447 -0.00001 0.00000 0.00034 0.00034 -0.03413 D22 3.11790 -0.00001 0.00000 0.00028 0.00028 3.11818 D23 -3.05290 0.00000 0.00000 0.00006 0.00006 -3.05284 D24 0.09947 0.00000 0.00000 0.00000 0.00000 0.09946 D25 -2.90480 0.00001 0.00000 -0.00108 -0.00108 -2.90588 D26 0.37667 0.00002 0.00000 -0.00077 -0.00077 0.37590 D27 -1.03565 0.00005 0.00000 0.00003 0.00003 -1.03562 D28 0.10996 0.00000 0.00000 -0.00079 -0.00079 0.10917 D29 -2.89176 0.00001 0.00000 -0.00048 -0.00048 -2.89224 D30 1.97911 0.00005 0.00000 0.00032 0.00032 1.97943 D31 0.02333 0.00000 0.00000 0.00003 0.00003 0.02336 D32 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D33 -3.12951 0.00000 0.00000 0.00009 0.00009 -3.12942 D34 0.00443 0.00000 0.00000 0.00007 0.00007 0.00449 D35 0.69683 0.00000 0.00000 0.00045 0.00045 0.69728 D36 2.87434 0.00001 0.00000 0.00075 0.00075 2.87509 D37 -1.78109 0.00000 0.00000 -0.00046 -0.00046 -1.78155 D38 -2.34431 0.00001 0.00000 -0.00021 -0.00021 -2.34451 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-1.859261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,17) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,18) 2.1023 -DE/DX = -0.0001 ! ! R18 R(14,18) 1.4519 -DE/DX = 0.0 ! ! R19 R(14,19) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8144 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.663 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3605 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5744 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4481 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5863 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.079 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0366 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.4985 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3492 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2212 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8909 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3409 -DE/DX = 0.0 ! ! A20 A(3,10,17) 122.7916 -DE/DX = 0.0 ! ! A21 A(7,10,17) 112.4734 -DE/DX = 0.0 ! ! A22 A(4,11,15) 122.2045 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.9987 -DE/DX = 0.0 ! ! A24 A(4,11,18) 97.6545 -DE/DX = -0.0001 ! ! A25 A(15,11,16) 113.3685 -DE/DX = 0.0 ! ! A26 A(15,11,18) 100.1089 -DE/DX = 0.0001 ! ! A27 A(18,14,19) 130.4657 -DE/DX = 0.0 ! ! A28 A(11,18,14) 121.3825 -DE/DX = -0.0001 ! ! A29 A(14,18,16) 113.8736 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.8394 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2522 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4664 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.442 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0985 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4801 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8041 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2255 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1505 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0845 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9373 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.0033 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.2014 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1051 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6473 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2564 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 2.6925 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 160.3217 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 175.3383 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) -27.0325 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9749 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6425 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9184 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.699 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -166.4326 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 21.5818 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -59.3383 -DE/DX = 0.0001 ! ! D28 D(5,4,11,15) 6.3001 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -165.6855 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 113.3944 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3365 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1021 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3079 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2535 -DE/DX = 0.0 ! ! D35 D(4,11,18,14) 39.9252 -DE/DX = 0.0 ! ! D36 D(15,11,18,14) 164.6876 -DE/DX = 0.0 ! ! D37 D(19,14,18,11) -102.0489 -DE/DX = 0.0 ! ! 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