Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10584. 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 17-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14551 0.69659 0. C -0.42997 -0.04041 -1.07506 C 0.49112 0.51848 -1.87361 H 1.00341 -0.01968 -2.65807 C -1.30012 -2.18088 -0.16171 C -1.98186 -1.46568 0.87393 H -1.33592 -3.26588 -0.16704 H -2.50325 -2.03638 1.64268 C -0.94093 1.99644 0.26349 H -1.46119 2.53387 1.04286 H -0.24619 2.61592 -0.28444 H 0.7961 1.55296 -1.80145 C -0.77801 -1.47548 -1.21509 H -0.43556 -1.97804 -2.12084 C -2.09437 -0.10243 0.80473 H -2.69345 0.44913 1.53122 O -2.62064 -0.95064 -1.95317 S -3.49703 -0.13543 -1.14244 O -3.9559 1.20429 -1.25589 Add virtual bond connecting atoms O17 and C13 Dist= 3.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4869 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4786 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3411 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0805 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0809 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4314 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.3711 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.3696 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0802 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0801 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(13,17) 2.0532 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0913 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4457 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4207 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 123.2776 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 115.7506 calculate D2E/DX2 analytically ! ! A3 A(9,1,15) 120.9567 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.6752 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 115.7781 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.5401 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.3943 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.5656 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 113.0399 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 119.1586 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 118.6974 calculate D2E/DX2 analytically ! ! A12 A(7,5,13) 121.5333 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 118.4516 calculate D2E/DX2 analytically ! ! A14 A(5,6,15) 119.9931 calculate D2E/DX2 analytically ! ! A15 A(8,6,15) 121.1575 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 123.3756 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 123.6408 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 112.9822 calculate D2E/DX2 analytically ! ! A19 A(2,13,5) 120.9698 calculate D2E/DX2 analytically ! ! A20 A(2,13,14) 116.77 calculate D2E/DX2 analytically ! ! A21 A(2,13,17) 89.84 calculate D2E/DX2 analytically ! ! A22 A(5,13,14) 121.3578 calculate D2E/DX2 analytically ! ! A23 A(5,13,17) 93.7813 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 95.7975 calculate D2E/DX2 analytically ! ! A25 A(1,15,6) 120.8404 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 116.1975 calculate D2E/DX2 analytically ! ! A27 A(6,15,16) 120.9656 calculate D2E/DX2 analytically ! ! A28 A(13,17,18) 119.1178 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 133.0632 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.5184 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,13) 179.587 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -178.0757 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) 0.9928 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 179.8811 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 0.358 calculate D2E/DX2 analytically ! ! D7 D(15,1,9,10) -1.5956 calculate D2E/DX2 analytically ! ! D8 D(15,1,9,11) 178.8814 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,6) 21.5922 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) -174.3311 calculate D2E/DX2 analytically ! ! D11 D(9,1,15,6) -157.0372 calculate D2E/DX2 analytically ! ! D12 D(9,1,15,16) 7.0394 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.5582 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 0.2801 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 1.4157 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) -178.746 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,5) -23.6036 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 167.1263 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,17) 70.7112 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,5) 155.4964 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,14) -13.7737 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,17) -110.1888 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,8) 1.2195 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,15) -171.6249 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,8) 172.4013 calculate D2E/DX2 analytically ! ! D26 D(13,5,6,15) -0.4431 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,2) 24.0058 calculate D2E/DX2 analytically ! ! D28 D(6,5,13,14) -167.219 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,17) -68.0803 calculate D2E/DX2 analytically ! ! D30 D(7,5,13,2) -165.0309 calculate D2E/DX2 analytically ! ! D31 D(7,5,13,14) 3.7444 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,17) 102.8831 calculate D2E/DX2 analytically ! ! D33 D(5,6,15,1) -22.7686 calculate D2E/DX2 analytically ! ! D34 D(5,6,15,16) 173.9149 calculate D2E/DX2 analytically ! ! D35 D(8,6,15,1) 164.5843 calculate D2E/DX2 analytically ! ! D36 D(8,6,15,16) 1.2678 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) -58.6191 calculate D2E/DX2 analytically ! ! D38 D(5,13,17,18) 62.4135 calculate D2E/DX2 analytically ! ! D39 D(14,13,17,18) -175.5196 calculate D2E/DX2 analytically ! ! D40 D(13,17,18,19) 110.8704 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145511 0.696594 0.000000 2 6 0 -0.429969 -0.040406 -1.075056 3 6 0 0.491124 0.518483 -1.873609 4 1 0 1.003414 -0.019684 -2.658074 5 6 0 -1.300120 -2.180883 -0.161710 6 6 0 -1.981863 -1.465683 0.873930 7 1 0 -1.335922 -3.265876 -0.167044 8 1 0 -2.503246 -2.036382 1.642678 9 6 0 -0.940927 1.996439 0.263489 10 1 0 -1.461195 2.533865 1.042856 11 1 0 -0.246194 2.615919 -0.284442 12 1 0 0.796104 1.552957 -1.801453 13 6 0 -0.778009 -1.475476 -1.215094 14 1 0 -0.435559 -1.978039 -2.120835 15 6 0 -2.094368 -0.102429 0.804725 16 1 0 -2.693446 0.449134 1.531221 17 8 0 -2.620638 -0.950643 -1.953172 18 16 0 -3.497026 -0.135430 -1.142443 19 8 0 -3.955902 1.204286 -1.255891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486915 0.000000 3 C 2.494135 1.341065 0.000000 4 H 3.492319 2.135641 1.080486 0.000000 5 C 2.886161 2.484553 3.664114 4.026026 0.000000 6 C 2.477636 2.870250 4.195420 4.845394 1.431375 7 H 3.970558 3.471152 4.535618 4.713331 1.085597 8 H 3.465688 3.958343 5.278055 5.904253 2.173525 9 C 1.341968 2.490285 2.966869 4.047313 4.214242 10 H 2.136064 3.489391 4.047108 5.127552 4.868857 11 H 2.138571 2.777572 2.732824 3.760592 4.912752 12 H 2.783605 2.137689 1.080905 1.802769 4.585245 13 C 2.515830 1.483296 2.453612 2.715693 1.371064 14 H 3.486493 2.201842 2.674413 2.488860 2.150996 15 C 1.478631 2.511503 3.774092 4.646943 2.425860 16 H 2.191341 3.486496 4.662528 5.606849 3.424086 17 O 2.950300 2.529555 3.442052 3.807535 2.542950 18 S 2.743549 3.069269 4.107012 4.750210 3.157865 19 O 3.119825 3.743550 4.541799 5.297078 4.439570 6 7 8 9 10 6 C 0.000000 7 H 2.177513 0.000000 8 H 1.090189 2.479797 0.000000 9 C 3.666398 5.294652 4.539455 0.000000 10 H 4.036832 5.925922 4.725761 1.080240 0.000000 11 H 4.584086 5.983043 5.518331 1.080110 1.801300 12 H 4.897649 5.517063 5.969179 2.734582 3.761339 13 C 2.411096 2.148303 3.384955 3.777161 4.651870 14 H 3.409132 2.507285 4.294504 4.662282 5.605189 15 C 1.369638 3.395140 2.146979 2.455323 2.721702 16 H 2.145904 4.304448 2.495273 2.659440 2.470434 17 O 2.943774 3.193909 3.758024 4.052198 4.739440 18 S 2.851500 3.927017 3.515411 3.613191 4.005655 19 O 3.944832 5.294547 4.584086 3.467866 3.643567 11 12 13 14 15 11 H 0.000000 12 H 2.125464 0.000000 13 C 4.229474 3.463099 0.000000 14 H 4.951025 3.753256 1.090967 0.000000 15 C 3.462867 4.229337 2.774478 3.850774 0.000000 16 H 3.739068 4.949960 3.862029 4.932214 1.091289 17 O 4.598153 4.238532 2.053166 2.420377 2.932989 18 S 4.344421 4.660033 3.032170 3.704732 2.400000 19 O 4.086362 4.795912 4.157138 4.823706 3.069031 16 17 18 19 16 H 0.000000 17 O 3.755752 0.000000 18 S 2.852356 1.445652 0.000000 19 O 3.151514 2.629230 1.420661 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724019 0.839844 0.693939 2 6 0 1.439561 0.102844 -0.381117 3 6 0 2.360654 0.661733 -1.179670 4 1 0 2.872944 0.123566 -1.964135 5 6 0 0.569410 -2.037633 0.532229 6 6 0 -0.112333 -1.322433 1.567869 7 1 0 0.533608 -3.122626 0.526895 8 1 0 -0.633716 -1.893132 2.336617 9 6 0 0.928603 2.139689 0.957428 10 1 0 0.408335 2.677115 1.736795 11 1 0 1.623336 2.759169 0.409497 12 1 0 2.665634 1.696207 -1.107514 13 6 0 1.091521 -1.332226 -0.521155 14 1 0 1.433971 -1.834789 -1.426896 15 6 0 -0.224838 0.040821 1.498664 16 1 0 -0.823916 0.592384 2.225160 17 8 0 -0.751108 -0.807393 -1.259233 18 16 0 -1.627496 0.007820 -0.448504 19 8 0 -2.086372 1.347536 -0.561952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954360 1.0777353 0.9216393 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3525794659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724601033141E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.36D-05 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=2.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.21D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.36D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-09 Max=3.82D-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 -- -1.17279 -1.10783 -1.08043 -1.01451 -0.99088 Alpha occ. eigenvalues -- -0.90127 -0.84457 -0.77003 -0.74166 -0.71765 Alpha occ. eigenvalues -- -0.63231 -0.60652 -0.59763 -0.58152 -0.54276 Alpha occ. eigenvalues -- -0.53838 -0.52686 -0.52246 -0.50947 -0.48992 Alpha occ. eigenvalues -- -0.47339 -0.45268 -0.44047 -0.43329 -0.42706 Alpha occ. eigenvalues -- -0.40187 -0.37476 -0.34653 -0.31228 Alpha virt. eigenvalues -- -0.03129 -0.01172 0.02332 0.02993 0.04307 Alpha virt. eigenvalues -- 0.08729 0.10669 0.13680 0.13847 0.15247 Alpha virt. eigenvalues -- 0.16533 0.17901 0.19104 0.19692 0.20761 Alpha virt. eigenvalues -- 0.21241 0.21387 0.21600 0.21977 0.22400 Alpha virt. eigenvalues -- 0.22671 0.22751 0.23781 0.28931 0.29857 Alpha virt. eigenvalues -- 0.30338 0.31129 0.33985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.947726 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.995535 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.332418 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.293547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.036437 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837925 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860991 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.348896 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839631 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840369 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.948484 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853730 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.298515 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834792 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.606969 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.836689 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.604422 Mulliken charges: 1 1 C 0.052274 2 C 0.004465 3 C -0.332418 4 H 0.157543 5 C -0.293547 6 C -0.036437 7 H 0.162075 8 H 0.139009 9 C -0.348896 10 H 0.160369 11 H 0.159533 12 H 0.159631 13 C 0.051516 14 H 0.146270 15 C -0.298515 16 H 0.165208 17 O -0.606969 18 S 1.163311 19 O -0.604422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052274 2 C 0.004465 3 C -0.015245 5 C -0.131472 6 C 0.102573 9 C -0.028993 13 C 0.197786 15 C -0.133307 17 O -0.606969 18 S 1.163311 19 O -0.604422 APT charges: 1 1 C 0.052274 2 C 0.004465 3 C -0.332418 4 H 0.157543 5 C -0.293547 6 C -0.036437 7 H 0.162075 8 H 0.139009 9 C -0.348896 10 H 0.160369 11 H 0.159533 12 H 0.159631 13 C 0.051516 14 H 0.146270 15 C -0.298515 16 H 0.165208 17 O -0.606969 18 S 1.163311 19 O -0.604422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052274 2 C 0.004465 3 C -0.015245 5 C -0.131472 6 C 0.102573 9 C -0.028993 13 C 0.197786 15 C -0.133307 17 O -0.606969 18 S 1.163311 19 O -0.604422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5763 Y= -0.8933 Z= 1.5551 Tot= 1.8837 N-N= 3.483525794659D+02 E-N=-6.250452546293D+02 KE=-3.454186011745D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.739 -17.445 120.433 -24.979 4.789 69.977 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 0.000011632 0.000034938 -0.000002161 2 6 0.000008140 -0.000004740 -0.000018493 3 6 0.000007940 0.000017199 0.000002441 4 1 0.000000210 -0.000003294 -0.000002043 5 6 0.000003385 -0.000028462 -0.000018034 6 6 0.000009554 -0.000097976 0.000024447 7 1 0.000002334 0.000015231 0.000004944 8 1 -0.000000358 -0.000009403 -0.000007890 9 6 0.000027820 -0.000000464 0.000017658 10 1 -0.000010376 0.000003225 -0.000000959 11 1 -0.000005422 -0.000000572 -0.000005335 12 1 -0.000008432 0.000000024 -0.000004508 13 6 0.009285740 -0.002664964 0.003756685 14 1 -0.000007030 -0.000004253 -0.000024734 15 6 0.004430006 0.000171177 0.006158829 16 1 -0.000022317 0.000031730 0.000012114 17 8 -0.009278824 0.002643829 -0.003721738 18 16 -0.004471031 -0.000058401 -0.006177493 19 8 0.000017029 -0.000044824 0.000006271 ------------------------------------------------------------------- Cartesian Forces: Max 0.009285740 RMS 0.002406635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020595065 RMS 0.003544803 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01429 0.00159 0.00590 0.01039 0.01185 Eigenvalues --- 0.01683 0.01809 0.01928 0.01997 0.02097 Eigenvalues --- 0.02302 0.02833 0.03293 0.03915 0.04439 Eigenvalues --- 0.04522 0.06511 0.07868 0.08104 0.08541 Eigenvalues --- 0.08596 0.10181 0.10487 0.10689 0.10809 Eigenvalues --- 0.10940 0.13661 0.14280 0.14915 0.15579 Eigenvalues --- 0.17926 0.18608 0.26038 0.26387 0.26849 Eigenvalues --- 0.26898 0.27296 0.27932 0.27986 0.28054 Eigenvalues --- 0.32586 0.37044 0.37517 0.39387 0.46091 Eigenvalues --- 0.50320 0.58435 0.61115 0.73016 0.75579 Eigenvalues --- 0.77306 Eigenvectors required to have negative eigenvalues: R16 D9 D33 D27 D17 1 -0.75742 0.22510 -0.21886 0.21779 -0.19501 D11 D35 D30 D20 R18 1 0.19327 -0.18560 0.17403 -0.16641 0.11214 RFO step: Lambda0=7.884368667D-03 Lambda=-2.80741049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.05496458 RMS(Int)= 0.00833716 Iteration 2 RMS(Cart)= 0.01189575 RMS(Int)= 0.00074058 Iteration 3 RMS(Cart)= 0.00002675 RMS(Int)= 0.00074040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80986 0.00142 0.00000 0.00025 0.00023 2.81009 R2 2.53595 0.00001 0.00000 -0.00122 -0.00122 2.53473 R3 2.79421 0.00059 0.00000 0.00111 0.00112 2.79533 R4 2.53425 0.00001 0.00000 -0.00186 -0.00186 2.53239 R5 2.80302 0.00074 0.00000 0.00868 0.00866 2.81169 R6 2.04182 0.00000 0.00000 0.00019 0.00019 2.04201 R7 2.04261 0.00000 0.00000 0.00110 0.00110 2.04372 R8 2.70491 0.00101 0.00000 -0.03078 -0.03076 2.67415 R9 2.05148 -0.00002 0.00000 -0.00186 -0.00186 2.04962 R10 2.59094 0.00117 0.00000 0.03126 0.03121 2.62215 R11 2.06016 0.00000 0.00000 0.00047 0.00047 2.06063 R12 2.58824 -0.00005 0.00000 0.02405 0.02410 2.61234 R13 2.04136 0.00001 0.00000 -0.00047 -0.00047 2.04089 R14 2.04111 0.00000 0.00000 -0.00091 -0.00091 2.04020 R15 2.06163 0.00002 0.00000 -0.00022 -0.00022 2.06141 R16 3.87992 0.01653 0.00000 -0.27165 -0.27165 3.60827 R17 2.06224 0.00004 0.00000 -0.00177 -0.00177 2.06047 R18 2.73189 -0.00082 0.00000 0.03471 0.03471 2.76660 R19 2.68466 -0.00005 0.00000 0.00798 0.00798 2.69264 A1 2.15160 -0.00036 0.00000 0.00178 0.00255 2.15415 A2 2.02023 0.00072 0.00000 -0.00916 -0.01072 2.00951 A3 2.11109 -0.00039 0.00000 0.00741 0.00819 2.11928 A4 2.15854 -0.00059 0.00000 0.00663 0.00742 2.16596 A5 2.02071 0.00102 0.00000 -0.00806 -0.00964 2.01107 A6 2.10382 -0.00045 0.00000 0.00144 0.00223 2.10605 A7 2.15364 0.00000 0.00000 0.00183 0.00183 2.15547 A8 2.15663 0.00000 0.00000 -0.00241 -0.00241 2.15421 A9 1.97292 0.00000 0.00000 0.00058 0.00058 1.97350 A10 2.07971 -0.00038 0.00000 0.01753 0.01827 2.09798 A11 2.07166 0.00182 0.00000 -0.01114 -0.01295 2.05871 A12 2.12116 -0.00115 0.00000 -0.00963 -0.00883 2.11232 A13 2.06737 -0.00015 0.00000 0.01230 0.01308 2.08045 A14 2.09427 0.00032 0.00000 -0.00457 -0.00621 2.08807 A15 2.11460 0.00000 0.00000 -0.00907 -0.00828 2.10631 A16 2.15331 0.00000 0.00000 -0.00123 -0.00123 2.15208 A17 2.15794 0.00000 0.00000 0.00066 0.00066 2.15860 A18 1.97191 0.00000 0.00000 0.00056 0.00056 1.97247 A19 2.11132 -0.00265 0.00000 -0.02761 -0.03122 2.08010 A20 2.03802 0.00135 0.00000 0.00978 0.00882 2.04684 A21 1.56800 0.00440 0.00000 0.06953 0.07044 1.63844 A22 2.11809 0.00081 0.00000 -0.00017 -0.00091 2.11718 A23 1.63679 0.00537 0.00000 0.03932 0.04045 1.67725 A24 1.67198 -0.00743 0.00000 -0.01483 -0.01529 1.65669 A25 2.10906 -0.00094 0.00000 -0.02114 -0.02414 2.08492 A26 2.02803 0.00051 0.00000 0.00187 0.00099 2.02902 A27 2.11125 0.00063 0.00000 -0.00546 -0.00623 2.10502 A28 2.07900 0.02060 0.00000 0.03179 0.03179 2.11078 A29 2.32239 0.00000 0.00000 -0.03278 -0.03278 2.28961 D1 0.00905 0.00153 0.00000 -0.00665 -0.00659 0.00245 D2 3.13438 0.00006 0.00000 -0.00567 -0.00573 3.12866 D3 -3.10801 0.00291 0.00000 -0.00809 -0.00787 -3.11588 D4 0.01733 0.00144 0.00000 -0.00711 -0.00701 0.01032 D5 3.13952 0.00071 0.00000 0.00134 0.00144 3.14095 D6 0.00625 0.00072 0.00000 0.00239 0.00249 0.00873 D7 -0.02785 -0.00072 0.00000 0.00263 0.00253 -0.02531 D8 3.12207 -0.00071 0.00000 0.00367 0.00358 3.12565 D9 0.37686 -0.00174 0.00000 0.11202 0.11167 0.48853 D10 -3.04265 -0.00085 0.00000 0.01501 0.01487 -3.02778 D11 -2.74082 -0.00039 0.00000 0.11070 0.11050 -2.63032 D12 0.12286 0.00049 0.00000 0.01369 0.01370 0.13656 D13 -3.13388 -0.00076 0.00000 -0.00009 -0.00016 -3.13404 D14 0.00489 -0.00077 0.00000 0.00192 0.00186 0.00674 D15 0.02471 0.00077 0.00000 -0.00104 -0.00097 0.02374 D16 -3.11971 0.00076 0.00000 0.00098 0.00105 -3.11866 D17 -0.41196 -0.00034 0.00000 -0.11203 -0.11117 -0.52313 D18 2.91690 0.00244 0.00000 -0.00631 -0.00589 2.91101 D19 1.23414 0.00846 0.00000 -0.02548 -0.02598 1.20816 D20 2.71392 -0.00176 0.00000 -0.11102 -0.11028 2.60364 D21 -0.24040 0.00101 0.00000 -0.00530 -0.00500 -0.24540 D22 -1.92316 0.00704 0.00000 -0.02448 -0.02509 -1.94825 D23 0.02129 -0.00141 0.00000 -0.01116 -0.01105 0.01024 D24 -2.99542 -0.00292 0.00000 0.00143 0.00162 -2.99380 D25 3.00897 0.00052 0.00000 -0.03522 -0.03536 2.97361 D26 -0.00773 -0.00098 0.00000 -0.02263 -0.02269 -0.03042 D27 0.41898 0.00024 0.00000 0.13037 0.12963 0.54861 D28 -2.91852 -0.00263 0.00000 0.02065 0.02083 -2.89769 D29 -1.18822 -0.00791 0.00000 0.02778 0.02807 -1.16015 D30 -2.88033 0.00230 0.00000 0.10820 0.10760 -2.77273 D31 0.06535 -0.00057 0.00000 -0.00153 -0.00120 0.06415 D32 1.79565 -0.00585 0.00000 0.00560 0.00604 1.80169 D33 -0.39739 0.00155 0.00000 -0.10199 -0.10162 -0.49900 D34 3.03539 0.00065 0.00000 -0.00135 -0.00150 3.03389 D35 2.87254 0.00001 0.00000 -0.09062 -0.09032 2.78222 D36 0.02213 -0.00088 0.00000 0.01003 0.00980 0.03192 D37 -1.02310 0.00171 0.00000 0.07730 0.07656 -0.94654 D38 1.08932 -0.00042 0.00000 0.05629 0.05705 1.14637 D39 -3.06340 0.00021 0.00000 0.06036 0.06034 -3.00306 D40 1.93505 -0.00001 0.00000 -0.11358 -0.11358 1.82148 Item Value Threshold Converged? Maximum Force 0.020595 0.000450 NO RMS Force 0.003545 0.000300 NO Maximum Displacement 0.189357 0.001800 NO RMS Displacement 0.056864 0.001200 NO Predicted change in Energy= 3.047905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165102 0.706581 -0.003512 2 6 0 -0.461559 -0.024999 -1.090295 3 6 0 0.479032 0.518285 -1.875120 4 1 0 0.979464 -0.020665 -2.666803 5 6 0 -1.284310 -2.165594 -0.145121 6 6 0 -1.962190 -1.460952 0.877846 7 1 0 -1.255321 -3.249760 -0.133958 8 1 0 -2.444820 -2.020753 1.679559 9 6 0 -0.926284 1.991839 0.296850 10 1 0 -1.438830 2.521484 1.086254 11 1 0 -0.210402 2.606300 -0.228079 12 1 0 0.814721 1.542073 -1.781370 13 6 0 -0.856593 -1.450066 -1.254382 14 1 0 -0.535762 -1.955963 -2.166024 15 6 0 -2.143985 -0.095434 0.762428 16 1 0 -2.749099 0.447461 1.489047 17 8 0 -2.600214 -1.026323 -1.907142 18 16 0 -3.497014 -0.153818 -1.146986 19 8 0 -3.870981 1.207056 -1.343115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487037 0.000000 3 C 2.498309 1.340082 0.000000 4 H 3.495879 2.135871 1.080584 0.000000 5 C 2.878133 2.480406 3.647667 4.010521 0.000000 6 C 2.471910 2.861368 4.178009 4.826209 1.415098 7 H 3.959519 3.455968 4.498643 4.672968 1.084611 8 H 3.450907 3.948221 5.256555 5.883616 2.167307 9 C 1.341320 2.491542 2.977202 4.057745 4.196161 10 H 2.134570 3.489556 4.057183 5.137714 4.848594 11 H 2.137946 2.780329 2.747338 3.776784 4.891945 12 H 2.789001 2.135929 1.081489 1.803686 4.563994 13 C 2.512166 1.487881 2.458376 2.721990 1.387581 14 H 3.487359 2.211633 2.690044 2.508400 2.165253 15 C 1.479225 2.503618 3.770084 4.639090 2.418315 16 H 2.191785 3.479808 4.662989 5.602893 3.412355 17 O 2.947255 2.498746 3.445082 3.795066 2.476743 18 S 2.735989 3.038716 4.097664 4.729317 3.153892 19 O 3.060522 3.634011 4.436220 5.175545 4.415973 6 7 8 9 10 6 C 0.000000 7 H 2.173302 0.000000 8 H 1.090437 2.492832 0.000000 9 C 3.651359 5.269556 4.507630 0.000000 10 H 4.022082 5.901682 4.689984 1.079993 0.000000 11 H 4.564468 5.949298 5.480996 1.079630 1.801027 12 H 4.878609 5.473637 5.941075 2.748161 3.776375 13 C 2.401844 2.157136 3.384695 3.775962 4.646589 14 H 3.397775 2.514154 4.293858 4.669411 5.607172 15 C 1.382393 3.397500 2.153714 2.460948 2.729537 16 H 2.152866 4.305225 2.494185 2.670035 2.486085 17 O 2.890006 3.145885 3.725247 4.094988 4.784994 18 S 2.857312 3.954273 3.547100 3.646527 4.047311 19 O 3.961618 5.307254 4.646423 3.460724 3.680342 11 12 13 14 15 11 H 0.000000 12 H 2.143868 0.000000 13 C 4.233788 3.467550 0.000000 14 H 4.967467 3.769353 1.090851 0.000000 15 C 3.466874 4.231582 2.749532 3.824106 0.000000 16 H 3.748878 4.959296 3.835177 4.902535 1.090354 17 O 4.661158 4.274840 1.909415 2.278862 2.863792 18 S 4.389130 4.676490 2.943402 3.613195 2.340931 19 O 4.074436 4.718062 4.019291 4.669642 3.018660 16 17 18 19 16 H 0.000000 17 O 3.705173 0.000000 18 S 2.805277 1.464020 0.000000 19 O 3.139545 2.630771 1.424885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782027 0.798143 0.680874 2 6 0 1.406503 0.006791 -0.412319 3 6 0 2.375192 0.468363 -1.215074 4 1 0 2.817581 -0.113131 -2.011201 5 6 0 0.428647 -2.055597 0.558642 6 6 0 -0.173459 -1.293481 1.587791 7 1 0 0.370032 -3.138485 0.575952 8 1 0 -0.686811 -1.808511 2.400359 9 6 0 1.128818 2.061273 0.969627 10 1 0 0.673567 2.634462 1.763722 11 1 0 1.883504 2.613227 0.429818 12 1 0 2.794050 1.462049 -1.132829 13 6 0 0.894915 -1.382384 -0.561518 14 1 0 1.159057 -1.916968 -1.474976 15 6 0 -0.246054 0.081703 1.466921 16 1 0 -0.793497 0.675292 2.199609 17 8 0 -0.819007 -0.821999 -1.189457 18 16 0 -1.629945 0.123891 -0.420676 19 8 0 -1.895731 1.509618 -0.619207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928471 1.0996169 0.9369023 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5645518862 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 0.006248 -0.005341 0.040180 Ang= 4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.970286916112E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086145 0.000179027 -0.000232422 2 6 0.000532347 0.001030965 -0.000814768 3 6 -0.000147207 -0.000032440 0.000151361 4 1 -0.000000949 -0.000000709 0.000006862 5 6 -0.003401214 -0.001825850 0.004253520 6 6 0.000632664 -0.004139485 -0.001892564 7 1 0.000150501 0.000005247 0.000321799 8 1 0.000250434 -0.000037584 0.000032454 9 6 -0.000052625 -0.000050947 -0.000183521 10 1 0.000014914 -0.000022231 -0.000007863 11 1 -0.000050767 0.000005705 -0.000022191 12 1 -0.000030535 0.000011059 -0.000015474 13 6 0.002757931 0.001701917 -0.001587373 14 1 0.000782875 -0.000396904 -0.000183098 15 6 0.000144711 0.003495547 0.001028835 16 1 -0.000078834 0.000034140 0.000019085 17 8 0.000444485 -0.001680547 -0.003691777 18 16 -0.001952462 0.001419058 0.002655896 19 8 -0.000082415 0.000304032 0.000161239 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253520 RMS 0.001409772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004368611 RMS 0.000864122 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03379 0.00164 0.00703 0.01057 0.01271 Eigenvalues --- 0.01687 0.01809 0.01928 0.01996 0.02116 Eigenvalues --- 0.02310 0.02831 0.03292 0.03980 0.04439 Eigenvalues --- 0.04527 0.06503 0.07859 0.08121 0.08540 Eigenvalues --- 0.08596 0.10169 0.10464 0.10687 0.10805 Eigenvalues --- 0.10920 0.13624 0.14278 0.14914 0.15563 Eigenvalues --- 0.17923 0.18581 0.26038 0.26387 0.26849 Eigenvalues --- 0.26898 0.27293 0.27932 0.27981 0.28053 Eigenvalues --- 0.32582 0.37004 0.37481 0.39384 0.46083 Eigenvalues --- 0.50322 0.58369 0.61068 0.73019 0.75579 Eigenvalues --- 0.77306 Eigenvectors required to have negative eigenvalues: R16 D9 D33 D27 D35 1 -0.76335 0.21572 -0.20863 0.20015 -0.18407 D11 D17 D30 D20 R18 1 0.18185 -0.17685 0.16996 -0.15151 0.14142 RFO step: Lambda0=5.123186610D-06 Lambda=-2.82493791D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01610492 RMS(Int)= 0.00020076 Iteration 2 RMS(Cart)= 0.00036979 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81009 0.00018 0.00000 0.00003 0.00002 2.81011 R2 2.53473 -0.00013 0.00000 -0.00011 -0.00011 2.53461 R3 2.79533 0.00049 0.00000 0.00060 0.00060 2.79593 R4 2.53239 -0.00022 0.00000 -0.00047 -0.00047 2.53192 R5 2.81169 0.00093 0.00000 0.00077 0.00077 2.81246 R6 2.04201 -0.00001 0.00000 0.00003 0.00003 2.04204 R7 2.04372 0.00000 0.00000 0.00017 0.00017 2.04389 R8 2.67415 -0.00180 0.00000 -0.01082 -0.01081 2.66334 R9 2.04962 0.00000 0.00000 -0.00069 -0.00069 2.04893 R10 2.62215 0.00437 0.00000 0.01078 0.01078 2.63293 R11 2.06063 -0.00007 0.00000 0.00007 0.00007 2.06070 R12 2.61234 0.00358 0.00000 0.00963 0.00963 2.62197 R13 2.04089 -0.00002 0.00000 0.00007 0.00007 2.04096 R14 2.04020 -0.00002 0.00000 -0.00012 -0.00012 2.04008 R15 2.06141 0.00057 0.00000 0.00182 0.00182 2.06323 R16 3.60827 0.00176 0.00000 -0.00485 -0.00485 3.60343 R17 2.06047 0.00007 0.00000 0.00008 0.00008 2.06055 R18 2.76660 0.00374 0.00000 0.01392 0.01392 2.78051 R19 2.69264 0.00029 0.00000 0.00315 0.00315 2.69579 A1 2.15415 -0.00024 0.00000 -0.00092 -0.00092 2.15324 A2 2.00951 0.00025 0.00000 0.00066 0.00065 2.01016 A3 2.11928 -0.00001 0.00000 0.00033 0.00033 2.11961 A4 2.16596 -0.00009 0.00000 0.00113 0.00113 2.16709 A5 2.01107 0.00000 0.00000 -0.00212 -0.00212 2.00895 A6 2.10605 0.00009 0.00000 0.00096 0.00096 2.10701 A7 2.15547 0.00000 0.00000 0.00034 0.00034 2.15581 A8 2.15421 -0.00001 0.00000 -0.00046 -0.00046 2.15375 A9 1.97350 0.00001 0.00000 0.00012 0.00012 1.97362 A10 2.09798 0.00011 0.00000 0.00491 0.00487 2.10285 A11 2.05871 -0.00054 0.00000 -0.00192 -0.00193 2.05678 A12 2.11232 0.00049 0.00000 -0.00053 -0.00058 2.11174 A13 2.08045 -0.00022 0.00000 0.00371 0.00369 2.08415 A14 2.08807 0.00028 0.00000 0.00110 0.00110 2.08917 A15 2.10631 -0.00001 0.00000 -0.00367 -0.00369 2.10262 A16 2.15208 -0.00001 0.00000 -0.00028 -0.00028 2.15180 A17 2.15860 0.00001 0.00000 0.00019 0.00019 2.15879 A18 1.97247 0.00000 0.00000 0.00008 0.00008 1.97255 A19 2.08010 0.00030 0.00000 0.00216 0.00215 2.08225 A20 2.04684 -0.00041 0.00000 -0.00128 -0.00132 2.04552 A21 1.63844 0.00027 0.00000 -0.00140 -0.00141 1.63704 A22 2.11718 0.00015 0.00000 -0.00494 -0.00499 2.11219 A23 1.67725 -0.00080 0.00000 0.00294 0.00295 1.68019 A24 1.65669 0.00043 0.00000 0.01204 0.01205 1.66875 A25 2.08492 0.00016 0.00000 0.00047 0.00046 2.08539 A26 2.02902 -0.00002 0.00000 -0.00002 -0.00003 2.02900 A27 2.10502 0.00000 0.00000 -0.00253 -0.00254 2.10248 A28 2.11078 -0.00239 0.00000 -0.01162 -0.01162 2.09917 A29 2.28961 0.00045 0.00000 -0.00981 -0.00981 2.27980 D1 0.00245 0.00002 0.00000 0.01139 0.01139 0.01384 D2 3.12866 -0.00005 0.00000 0.00955 0.00955 3.13821 D3 -3.11588 0.00000 0.00000 0.00782 0.00782 -3.10807 D4 0.01032 -0.00007 0.00000 0.00598 0.00598 0.01630 D5 3.14095 0.00000 0.00000 -0.00062 -0.00062 3.14033 D6 0.00873 0.00003 0.00000 0.00107 0.00108 0.00981 D7 -0.02531 0.00002 0.00000 0.00317 0.00317 -0.02214 D8 3.12565 0.00006 0.00000 0.00487 0.00487 3.13052 D9 0.48853 -0.00041 0.00000 -0.00447 -0.00447 0.48406 D10 -3.02778 0.00000 0.00000 -0.01085 -0.01085 -3.03863 D11 -2.63032 -0.00042 0.00000 -0.00794 -0.00794 -2.63826 D12 0.13656 -0.00002 0.00000 -0.01432 -0.01433 0.12223 D13 -3.13404 -0.00004 0.00000 -0.00060 -0.00060 -3.13464 D14 0.00674 -0.00006 0.00000 -0.00205 -0.00206 0.00469 D15 0.02374 0.00003 0.00000 0.00135 0.00135 0.02510 D16 -3.11866 0.00000 0.00000 -0.00010 -0.00010 -3.11876 D17 -0.52313 0.00041 0.00000 -0.00408 -0.00409 -0.52723 D18 2.91101 0.00026 0.00000 0.01157 0.01158 2.92259 D19 1.20816 -0.00031 0.00000 -0.00115 -0.00115 1.20700 D20 2.60364 0.00035 0.00000 -0.00585 -0.00586 2.59779 D21 -0.24540 0.00020 0.00000 0.00981 0.00981 -0.23558 D22 -1.94825 -0.00038 0.00000 -0.00292 -0.00292 -1.95117 D23 0.01024 -0.00005 0.00000 -0.00232 -0.00233 0.00791 D24 -2.99380 -0.00047 0.00000 -0.01141 -0.01144 -3.00524 D25 2.97361 0.00036 0.00000 0.01296 0.01298 2.98660 D26 -0.03042 -0.00007 0.00000 0.00387 0.00387 -0.02656 D27 0.54861 -0.00044 0.00000 -0.00090 -0.00090 0.54771 D28 -2.89769 -0.00038 0.00000 -0.01652 -0.01649 -2.91418 D29 -1.16015 -0.00035 0.00000 -0.00138 -0.00138 -1.16153 D30 -2.77273 -0.00008 0.00000 0.01509 0.01507 -2.75766 D31 0.06415 -0.00002 0.00000 -0.00052 -0.00052 0.06364 D32 1.80169 0.00002 0.00000 0.01462 0.01460 1.81628 D33 -0.49900 0.00058 0.00000 -0.00063 -0.00064 -0.49965 D34 3.03389 0.00015 0.00000 0.00545 0.00543 3.03932 D35 2.78222 0.00016 0.00000 -0.01046 -0.01045 2.77177 D36 0.03192 -0.00026 0.00000 -0.00438 -0.00438 0.02755 D37 -0.94654 -0.00091 0.00000 -0.03810 -0.03810 -0.98464 D38 1.14637 -0.00068 0.00000 -0.03572 -0.03573 1.11064 D39 -3.00306 -0.00058 0.00000 -0.03809 -0.03807 -3.04113 D40 1.82148 -0.00024 0.00000 0.01276 0.01276 1.83424 Item Value Threshold Converged? Maximum Force 0.004369 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.103908 0.001800 NO RMS Displacement 0.016088 0.001200 NO Predicted change in Energy=-1.397429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166102 0.708760 -0.010095 2 6 0 -0.458190 -0.023878 -1.093337 3 6 0 0.491077 0.514952 -1.870322 4 1 0 0.994584 -0.025573 -2.659000 5 6 0 -1.295497 -2.167326 -0.149586 6 6 0 -1.969100 -1.463286 0.868711 7 1 0 -1.258129 -3.250857 -0.137016 8 1 0 -2.447977 -2.017698 1.676451 9 6 0 -0.931013 1.995635 0.285981 10 1 0 -1.446777 2.526781 1.072324 11 1 0 -0.216566 2.610369 -0.240449 12 1 0 0.830572 1.537273 -1.773298 13 6 0 -0.859799 -1.447239 -1.259944 14 1 0 -0.525768 -1.957293 -2.165663 15 6 0 -2.147831 -0.092150 0.753966 16 1 0 -2.748228 0.450174 1.484976 17 8 0 -2.595081 -1.012327 -1.920045 18 16 0 -3.500774 -0.167751 -1.125448 19 8 0 -3.878653 1.198188 -1.288129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487047 0.000000 3 C 2.498849 1.339832 0.000000 4 H 3.496355 2.135849 1.080601 0.000000 5 C 2.882372 2.487191 3.653408 4.016059 0.000000 6 C 2.476871 2.864329 4.179497 4.826508 1.409376 7 H 3.962719 3.459457 4.499487 4.673069 1.084248 8 H 3.452711 3.950480 5.256610 5.883529 2.164488 9 C 1.341259 2.490886 2.977315 4.057846 4.201525 10 H 2.134388 3.489019 4.057327 5.137853 4.852895 11 H 2.137943 2.779399 2.747366 3.776832 4.898848 12 H 2.789628 2.135520 1.081579 1.803845 4.569536 13 C 2.510831 1.488289 2.459191 2.723459 1.393288 14 H 3.487741 2.211909 2.689460 2.507268 2.168216 15 C 1.479540 2.504412 3.770848 4.639778 2.418519 16 H 2.192083 3.480905 4.664259 5.604240 3.410796 17 O 2.941433 2.495352 3.443751 3.795448 2.481424 18 S 2.731845 3.046153 4.117741 4.751867 3.132707 19 O 3.038230 3.637438 4.460975 5.208196 4.392682 6 7 8 9 10 6 C 0.000000 7 H 2.170800 0.000000 8 H 1.090476 2.495011 0.000000 9 C 3.658051 5.273671 4.510147 0.000000 10 H 4.029257 5.905860 4.692511 1.080029 0.000000 11 H 4.571245 5.953950 5.483858 1.079565 1.801049 12 H 4.880751 5.474146 5.940325 2.748437 3.776640 13 C 2.400412 2.161636 3.386760 3.774697 4.645089 14 H 3.396273 2.514968 4.296553 4.669092 5.607115 15 C 1.387489 3.400418 2.156107 2.461403 2.729767 16 H 2.155958 4.306841 2.493432 2.669890 2.485227 17 O 2.893506 3.158741 3.737271 4.084545 4.774742 18 S 2.828624 3.938527 3.518711 3.643631 4.038516 19 O 3.921964 5.290199 4.601901 3.435452 3.640181 11 12 13 14 15 11 H 0.000000 12 H 2.144215 0.000000 13 C 4.232883 3.468170 0.000000 14 H 4.966447 3.769032 1.091814 0.000000 15 C 3.467313 4.232372 2.747931 3.825451 0.000000 16 H 3.748713 4.960438 3.834178 4.905343 1.090398 17 O 4.647828 4.272832 1.906851 2.288087 2.863057 18 S 4.391720 4.699721 2.937674 3.624247 2.316974 19 O 4.062360 4.746279 4.014044 4.687106 2.971678 16 17 18 19 16 H 0.000000 17 O 3.708979 0.000000 18 S 2.786121 1.471385 0.000000 19 O 3.086664 2.633106 1.426550 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777629 0.804799 0.672251 2 6 0 1.420802 -0.016134 -0.387800 3 6 0 2.421294 0.413170 -1.168737 4 1 0 2.877053 -0.190495 -1.940470 5 6 0 0.380533 -2.049112 0.597573 6 6 0 -0.230741 -1.261383 1.593649 7 1 0 0.316250 -3.130796 0.635280 8 1 0 -0.764574 -1.749410 2.409731 9 6 0 1.130219 2.070717 0.940781 10 1 0 0.661394 2.666136 1.710289 11 1 0 1.902423 2.603423 0.406567 12 1 0 2.854347 1.401313 -1.092243 13 6 0 0.888822 -1.399291 -0.525204 14 1 0 1.179455 -1.959559 -1.416097 15 6 0 -0.279627 0.117361 1.445994 16 1 0 -0.831311 0.730506 2.159202 17 8 0 -0.793870 -0.819890 -1.209982 18 16 0 -1.621625 0.124121 -0.442754 19 8 0 -1.868958 1.515162 -0.639923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3002680 1.1021968 0.9363272 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7217506783 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.007974 0.009250 0.005687 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953565622871E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332423 0.000018913 0.000083194 2 6 0.000157048 0.000188558 0.000062405 3 6 -0.000095064 0.000029056 -0.000056560 4 1 0.000010033 -0.000001204 0.000005757 5 6 -0.001218133 -0.000428891 0.001643464 6 6 0.000601782 -0.001881460 -0.000184846 7 1 -0.000011849 -0.000047190 -0.000002873 8 1 0.000062392 -0.000038052 0.000034770 9 6 -0.000072167 0.000008168 -0.000090540 10 1 -0.000007056 0.000001544 0.000001632 11 1 -0.000016530 0.000013870 -0.000017778 12 1 -0.000016180 0.000012214 -0.000021886 13 6 -0.000188884 0.001216827 -0.001550131 14 1 -0.000009908 -0.000072869 -0.000021770 15 6 -0.000802150 0.001013129 -0.000633542 16 1 0.000078204 0.000053282 0.000177707 17 8 0.002022054 -0.001766830 -0.000807605 18 16 -0.000417889 0.001352610 0.001687039 19 8 -0.000408126 0.000328325 -0.000308437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022054 RMS 0.000696401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217793 RMS 0.000424715 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05095 0.00212 0.01032 0.01123 0.01160 Eigenvalues --- 0.01689 0.01852 0.01920 0.01967 0.02081 Eigenvalues --- 0.02290 0.02889 0.03593 0.04419 0.04454 Eigenvalues --- 0.04644 0.06626 0.07854 0.08157 0.08540 Eigenvalues --- 0.08596 0.10160 0.10460 0.10689 0.10805 Eigenvalues --- 0.10918 0.13623 0.14267 0.14914 0.15584 Eigenvalues --- 0.17923 0.18731 0.26038 0.26378 0.26849 Eigenvalues --- 0.26897 0.27288 0.27932 0.27982 0.28051 Eigenvalues --- 0.31363 0.36968 0.37458 0.39371 0.46040 Eigenvalues --- 0.50323 0.58345 0.61050 0.72857 0.75577 Eigenvalues --- 0.77279 Eigenvectors required to have negative eigenvalues: R16 D35 D33 D30 R18 1 0.75550 0.19178 0.19005 -0.18482 -0.17968 D9 D17 D27 R8 D20 1 -0.17176 0.16251 -0.15933 0.14136 0.13896 RFO step: Lambda0=7.871900978D-05 Lambda=-7.64948544D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00913656 RMS(Int)= 0.00004739 Iteration 2 RMS(Cart)= 0.00005303 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81011 0.00004 0.00000 -0.00003 -0.00002 2.81009 R2 2.53461 -0.00002 0.00000 0.00025 0.00025 2.53486 R3 2.79593 0.00041 0.00000 -0.00022 -0.00022 2.79570 R4 2.53192 -0.00001 0.00000 0.00024 0.00024 2.53216 R5 2.81246 0.00005 0.00000 -0.00113 -0.00113 2.81133 R6 2.04204 0.00000 0.00000 0.00004 0.00004 2.04208 R7 2.04389 0.00000 0.00000 -0.00006 -0.00006 2.04383 R8 2.66334 -0.00098 0.00000 0.00189 0.00189 2.66523 R9 2.04893 0.00005 0.00000 0.00032 0.00032 2.04925 R10 2.63293 0.00164 0.00000 -0.00155 -0.00155 2.63138 R11 2.06070 0.00002 0.00000 -0.00014 -0.00014 2.06056 R12 2.62197 0.00133 0.00000 -0.00125 -0.00125 2.62073 R13 2.04096 0.00001 0.00000 0.00002 0.00002 2.04098 R14 2.04008 0.00001 0.00000 0.00009 0.00009 2.04018 R15 2.06323 0.00005 0.00000 -0.00014 -0.00014 2.06309 R16 3.60343 -0.00131 0.00000 0.02565 0.02565 3.62907 R17 2.06055 0.00010 0.00000 0.00002 0.00002 2.06058 R18 2.78051 0.00222 0.00000 -0.00118 -0.00118 2.77933 R19 2.69579 0.00046 0.00000 -0.00083 -0.00083 2.69496 A1 2.15324 -0.00008 0.00000 -0.00069 -0.00068 2.15256 A2 2.01016 0.00015 0.00000 0.00157 0.00154 2.01170 A3 2.11961 -0.00006 0.00000 -0.00082 -0.00081 2.11880 A4 2.16709 0.00012 0.00000 -0.00085 -0.00084 2.16625 A5 2.00895 -0.00027 0.00000 0.00128 0.00125 2.01021 A6 2.10701 0.00015 0.00000 -0.00039 -0.00038 2.10663 A7 2.15581 0.00000 0.00000 -0.00022 -0.00022 2.15558 A8 2.15375 0.00000 0.00000 0.00030 0.00030 2.15405 A9 1.97362 -0.00001 0.00000 -0.00007 -0.00007 1.97355 A10 2.10285 -0.00007 0.00000 -0.00134 -0.00132 2.10153 A11 2.05678 0.00006 0.00000 0.00216 0.00212 2.05891 A12 2.11174 0.00001 0.00000 -0.00022 -0.00021 2.11153 A13 2.08415 0.00011 0.00000 -0.00081 -0.00080 2.08335 A14 2.08917 -0.00029 0.00000 0.00054 0.00051 2.08968 A15 2.10262 0.00017 0.00000 0.00049 0.00050 2.10313 A16 2.15180 -0.00001 0.00000 0.00018 0.00018 2.15198 A17 2.15879 0.00001 0.00000 0.00002 0.00002 2.15881 A18 1.97255 0.00000 0.00000 -0.00020 -0.00020 1.97235 A19 2.08225 0.00024 0.00000 0.00388 0.00384 2.08609 A20 2.04552 0.00012 0.00000 0.00015 0.00015 2.04566 A21 1.63704 -0.00041 0.00000 -0.00326 -0.00325 1.63379 A22 2.11219 -0.00030 0.00000 -0.00072 -0.00074 2.11145 A23 1.68019 -0.00010 0.00000 -0.00758 -0.00757 1.67262 A24 1.66875 0.00031 0.00000 0.00038 0.00037 1.66912 A25 2.08539 0.00013 0.00000 0.00308 0.00305 2.08844 A26 2.02900 -0.00009 0.00000 0.00002 0.00002 2.02901 A27 2.10248 -0.00008 0.00000 -0.00022 -0.00022 2.10227 A28 2.09917 -0.00078 0.00000 -0.00407 -0.00407 2.09509 A29 2.27980 -0.00009 0.00000 0.00249 0.00249 2.28229 D1 0.01384 -0.00001 0.00000 0.00246 0.00247 0.01631 D2 3.13821 0.00010 0.00000 0.00482 0.00482 -3.14016 D3 -3.10807 -0.00011 0.00000 -0.00091 -0.00091 -3.10898 D4 0.01630 -0.00001 0.00000 0.00144 0.00144 0.01774 D5 3.14033 -0.00006 0.00000 -0.00109 -0.00108 3.13925 D6 0.00981 -0.00004 0.00000 -0.00175 -0.00175 0.00806 D7 -0.02214 0.00005 0.00000 0.00252 0.00252 -0.01962 D8 3.13052 0.00008 0.00000 0.00186 0.00186 3.13237 D9 0.48406 0.00011 0.00000 -0.01270 -0.01271 0.47135 D10 -3.03863 -0.00002 0.00000 -0.00486 -0.00486 -3.04348 D11 -2.63826 0.00000 0.00000 -0.01601 -0.01601 -2.65428 D12 0.12223 -0.00012 0.00000 -0.00816 -0.00816 0.11407 D13 -3.13464 0.00005 0.00000 0.00065 0.00065 -3.13399 D14 0.00469 0.00003 0.00000 0.00075 0.00075 0.00544 D15 0.02510 -0.00006 0.00000 -0.00185 -0.00185 0.02325 D16 -3.11876 -0.00008 0.00000 -0.00174 -0.00174 -3.12050 D17 -0.52723 0.00007 0.00000 0.01285 0.01287 -0.51436 D18 2.92259 -0.00008 0.00000 0.00153 0.00153 2.92412 D19 1.20700 -0.00024 0.00000 0.00281 0.00281 1.20981 D20 2.59779 0.00017 0.00000 0.01512 0.01513 2.61291 D21 -0.23558 0.00002 0.00000 0.00379 0.00379 -0.23179 D22 -1.95117 -0.00014 0.00000 0.00507 0.00507 -1.94610 D23 0.00791 0.00013 0.00000 0.00259 0.00259 0.01050 D24 -3.00524 0.00025 0.00000 0.00063 0.00063 -3.00461 D25 2.98660 0.00012 0.00000 0.00666 0.00666 2.99326 D26 -0.02656 0.00023 0.00000 0.00470 0.00470 -0.02186 D27 0.54771 -0.00010 0.00000 -0.01629 -0.01630 0.53142 D28 -2.91418 0.00014 0.00000 -0.00432 -0.00432 -2.91850 D29 -1.16153 0.00038 0.00000 -0.00882 -0.00881 -1.17035 D30 -2.75766 -0.00012 0.00000 -0.01230 -0.01231 -2.76997 D31 0.06364 0.00012 0.00000 -0.00033 -0.00033 0.06331 D32 1.81628 0.00036 0.00000 -0.00483 -0.00482 1.81146 D33 -0.49965 -0.00011 0.00000 0.01022 0.01023 -0.48942 D34 3.03932 0.00002 0.00000 0.00195 0.00195 3.04127 D35 2.77177 0.00001 0.00000 0.00834 0.00834 2.78011 D36 0.02755 0.00014 0.00000 0.00006 0.00006 0.02761 D37 -0.98464 0.00045 0.00000 0.01263 0.01263 -0.97201 D38 1.11064 0.00062 0.00000 0.01498 0.01497 1.12561 D39 -3.04113 0.00035 0.00000 0.01291 0.01291 -3.02822 D40 1.83424 0.00082 0.00000 0.01555 0.01555 1.84979 Item Value Threshold Converged? Maximum Force 0.002218 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.041641 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy= 1.103688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162947 0.706241 -0.005469 2 6 0 -0.455711 -0.025659 -1.089632 3 6 0 0.488350 0.516659 -1.870742 4 1 0 0.991355 -0.022681 -2.660578 5 6 0 -1.298469 -2.170728 -0.150309 6 6 0 -1.968649 -1.467122 0.871924 7 1 0 -1.268639 -3.254704 -0.141957 8 1 0 -2.449011 -2.023209 1.677529 9 6 0 -0.933799 1.995712 0.284505 10 1 0 -1.449295 2.527351 1.070704 11 1 0 -0.224395 2.612127 -0.246858 12 1 0 0.823768 1.540534 -1.776309 13 6 0 -0.852516 -1.449880 -1.255058 14 1 0 -0.517454 -1.959466 -2.160568 15 6 0 -2.139673 -0.095091 0.764314 16 1 0 -2.735682 0.446838 1.499214 17 8 0 -2.599844 -1.012016 -1.920746 18 16 0 -3.495557 -0.154629 -1.129724 19 8 0 -3.881081 1.206478 -1.310165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487034 0.000000 3 C 2.498393 1.339960 0.000000 4 H 3.495990 2.135856 1.080621 0.000000 5 C 2.883799 2.488752 3.657138 4.019807 0.000000 6 C 2.478403 2.866095 4.182636 4.829762 1.410377 7 H 3.964705 3.462032 4.505428 4.679422 1.084418 8 H 3.454901 3.952294 5.260156 5.887054 2.164833 9 C 1.341390 2.490535 2.975769 4.056309 4.204910 10 H 2.134615 3.488857 4.055793 5.136331 4.856497 11 H 2.138117 2.778793 2.745176 3.774428 4.902923 12 H 2.789078 2.135779 1.081547 1.803790 4.573973 13 C 2.511315 1.487691 2.458509 2.722543 1.392467 14 H 3.488138 2.211408 2.688277 2.505523 2.166970 15 C 1.479423 2.505526 3.771507 4.640955 2.419179 16 H 2.191999 3.481903 4.664318 5.604920 3.411475 17 O 2.947095 2.502190 3.446200 3.797742 2.484077 18 S 2.728758 3.042845 4.107463 4.742710 3.138647 19 O 3.056260 3.646910 4.458927 5.203372 4.406889 6 7 8 9 10 6 C 0.000000 7 H 2.171041 0.000000 8 H 1.090403 2.494070 0.000000 9 C 3.661584 5.278338 4.515319 0.000000 10 H 4.032996 5.910612 4.698432 1.080039 0.000000 11 H 4.575408 5.959962 5.489856 1.079614 1.800982 12 H 4.884335 5.481203 5.944774 2.746485 3.774401 13 C 2.402104 2.160912 3.387856 3.774781 4.645824 14 H 3.397702 2.513307 4.297204 4.668529 5.607225 15 C 1.386830 3.400467 2.155757 2.460855 2.729047 16 H 2.155244 4.306631 2.493012 2.668579 2.483334 17 O 2.899057 3.156873 3.740701 4.084761 4.774899 18 S 2.839133 3.942754 3.530937 3.631338 4.027666 19 O 3.945509 5.300161 4.626880 3.442722 3.650593 11 12 13 14 15 11 H 0.000000 12 H 2.141536 0.000000 13 C 4.232128 3.467594 0.000000 14 H 4.964638 3.767828 1.091738 0.000000 15 C 3.466956 4.232259 2.751379 3.829154 0.000000 16 H 3.747506 4.959325 3.837952 4.909668 1.090410 17 O 4.645328 4.272879 1.920422 2.300332 2.874379 18 S 4.374345 4.684893 2.946023 3.631690 2.330096 19 O 4.059288 4.739672 4.028831 4.696847 3.005004 16 17 18 19 16 H 0.000000 17 O 3.720596 0.000000 18 S 2.801872 1.470758 0.000000 19 O 3.127555 2.633646 1.426114 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771037 0.804230 0.682763 2 6 0 1.419209 0.007865 -0.392852 3 6 0 2.402153 0.466858 -1.179388 4 1 0 2.861691 -0.118480 -1.962936 5 6 0 0.413337 -2.055063 0.569663 6 6 0 -0.200099 -1.290458 1.583685 7 1 0 0.359232 -3.137940 0.590015 8 1 0 -0.721790 -1.798775 2.395123 9 6 0 1.099330 2.075242 0.958590 10 1 0 0.626741 2.653828 1.738579 11 1 0 1.854127 2.629019 0.420837 12 1 0 2.815794 1.462703 -1.096095 13 6 0 0.913376 -1.383138 -0.542741 14 1 0 1.207741 -1.927103 -1.442377 15 6 0 -0.264513 0.089415 1.460818 16 1 0 -0.816593 0.683921 2.189353 17 8 0 -0.795050 -0.818822 -1.214194 18 16 0 -1.621517 0.113981 -0.433194 19 8 0 -1.900657 1.498750 -0.628884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950967 1.1003941 0.9353169 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4711040281 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.006062 -0.002710 -0.007395 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953777022283E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066535 -0.000054741 -0.000038379 2 6 -0.000175119 -0.000061982 0.000009345 3 6 -0.000023187 0.000021980 -0.000047336 4 1 0.000000560 -0.000000589 -0.000003365 5 6 0.000189493 0.000051135 -0.000248515 6 6 -0.000143605 0.000289237 0.000131014 7 1 -0.000092208 -0.000014328 -0.000047768 8 1 -0.000060316 -0.000023395 -0.000041052 9 6 -0.000007269 0.000027592 0.000004964 10 1 0.000001855 0.000001989 -0.000003460 11 1 0.000005458 -0.000001652 0.000007839 12 1 0.000005738 0.000000467 0.000003419 13 6 0.000489301 -0.000285097 0.000327036 14 1 -0.000098607 0.000044603 -0.000008186 15 6 0.000289117 0.000030167 0.000100363 16 1 -0.000047719 -0.000014307 -0.000063076 17 8 -0.000186516 0.000296248 -0.000005931 18 16 -0.000251597 -0.000211511 -0.000239040 19 8 0.000171156 -0.000095816 0.000162127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489301 RMS 0.000143840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398461 RMS 0.000098933 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06007 0.00253 0.00922 0.01102 0.01226 Eigenvalues --- 0.01689 0.01852 0.01935 0.02042 0.02085 Eigenvalues --- 0.02486 0.02921 0.03622 0.04428 0.04501 Eigenvalues --- 0.04847 0.06660 0.07857 0.08362 0.08544 Eigenvalues --- 0.08596 0.10157 0.10467 0.10689 0.10806 Eigenvalues --- 0.10922 0.13633 0.14256 0.14915 0.15587 Eigenvalues --- 0.17926 0.18764 0.26038 0.26388 0.26849 Eigenvalues --- 0.26897 0.27289 0.27932 0.27983 0.28052 Eigenvalues --- 0.31633 0.36974 0.37465 0.39369 0.46035 Eigenvalues --- 0.50324 0.58378 0.61043 0.72904 0.75577 Eigenvalues --- 0.77286 Eigenvectors required to have negative eigenvalues: R16 D33 D30 D35 D9 1 0.74999 0.19706 -0.19361 0.19221 -0.19083 D27 D17 R18 D20 D11 1 -0.18595 0.17529 -0.17229 0.16120 -0.15861 RFO step: Lambda0=3.752752074D-06 Lambda=-8.99759344D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347099 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81009 -0.00007 0.00000 -0.00012 -0.00012 2.80996 R2 2.53486 0.00003 0.00000 -0.00001 -0.00001 2.53485 R3 2.79570 -0.00016 0.00000 -0.00009 -0.00009 2.79561 R4 2.53216 0.00002 0.00000 0.00002 0.00002 2.53217 R5 2.81133 -0.00003 0.00000 0.00010 0.00010 2.81143 R6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 R7 2.04383 0.00000 0.00000 0.00002 0.00002 2.04385 R8 2.66523 0.00028 0.00000 -0.00090 -0.00090 2.66433 R9 2.04925 0.00001 0.00000 0.00000 0.00000 2.04926 R10 2.63138 -0.00022 0.00000 0.00098 0.00098 2.63236 R11 2.06056 0.00001 0.00000 0.00005 0.00005 2.06061 R12 2.62073 -0.00008 0.00000 0.00092 0.00092 2.62165 R13 2.04098 0.00000 0.00000 0.00000 0.00000 2.04098 R14 2.04018 0.00000 0.00000 -0.00003 -0.00003 2.04015 R15 2.06309 -0.00004 0.00000 -0.00002 -0.00002 2.06306 R16 3.62907 0.00027 0.00000 -0.00754 -0.00754 3.62154 R17 2.06058 -0.00002 0.00000 0.00008 0.00008 2.06066 R18 2.77933 -0.00017 0.00000 0.00169 0.00169 2.78102 R19 2.69496 -0.00016 0.00000 0.00040 0.00040 2.69536 A1 2.15256 0.00003 0.00000 0.00014 0.00014 2.15270 A2 2.01170 -0.00006 0.00000 -0.00023 -0.00023 2.01147 A3 2.11880 0.00002 0.00000 0.00011 0.00011 2.11891 A4 2.16625 -0.00006 0.00000 0.00022 0.00022 2.16647 A5 2.01021 0.00012 0.00000 -0.00031 -0.00031 2.00990 A6 2.10663 -0.00007 0.00000 0.00012 0.00012 2.10675 A7 2.15558 0.00000 0.00000 0.00004 0.00004 2.15563 A8 2.15405 0.00000 0.00000 -0.00006 -0.00006 2.15399 A9 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A10 2.10153 0.00005 0.00000 0.00045 0.00045 2.10197 A11 2.05891 -0.00008 0.00000 -0.00028 -0.00028 2.05862 A12 2.11153 0.00003 0.00000 -0.00042 -0.00042 2.11111 A13 2.08335 -0.00003 0.00000 0.00031 0.00031 2.08366 A14 2.08968 0.00003 0.00000 -0.00039 -0.00039 2.08929 A15 2.10313 0.00000 0.00000 -0.00007 -0.00007 2.10306 A16 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A17 2.15881 0.00000 0.00000 0.00001 0.00001 2.15883 A18 1.97235 0.00000 0.00000 0.00003 0.00003 1.97238 A19 2.08609 0.00001 0.00000 0.00032 0.00033 2.08642 A20 2.04566 -0.00009 0.00000 0.00018 0.00018 2.04584 A21 1.63379 0.00005 0.00000 -0.00153 -0.00153 1.63226 A22 2.11145 0.00012 0.00000 -0.00023 -0.00023 2.11122 A23 1.67262 -0.00012 0.00000 0.00126 0.00126 1.67389 A24 1.66912 -0.00004 0.00000 -0.00069 -0.00069 1.66843 A25 2.08844 0.00004 0.00000 -0.00024 -0.00024 2.08819 A26 2.02901 0.00001 0.00000 -0.00010 -0.00010 2.02891 A27 2.10227 -0.00001 0.00000 -0.00034 -0.00034 2.10193 A28 2.09509 0.00001 0.00000 0.00153 0.00153 2.09662 A29 2.28229 0.00011 0.00000 -0.00127 -0.00127 2.28102 D1 0.01631 -0.00003 0.00000 -0.00380 -0.00380 0.01251 D2 -3.14016 -0.00002 0.00000 -0.00156 -0.00156 3.14147 D3 -3.10898 -0.00005 0.00000 -0.00493 -0.00493 -3.11391 D4 0.01774 -0.00004 0.00000 -0.00270 -0.00270 0.01505 D5 3.13925 -0.00001 0.00000 -0.00080 -0.00080 3.13845 D6 0.00806 -0.00002 0.00000 -0.00090 -0.00090 0.00716 D7 -0.01962 0.00001 0.00000 0.00040 0.00040 -0.01922 D8 3.13237 0.00000 0.00000 0.00030 0.00030 3.13268 D9 0.47135 -0.00004 0.00000 0.00351 0.00351 0.47486 D10 -3.04348 0.00006 0.00000 0.00152 0.00152 -3.04197 D11 -2.65428 -0.00006 0.00000 0.00240 0.00240 -2.65188 D12 0.11407 0.00003 0.00000 0.00041 0.00041 0.11448 D13 -3.13399 0.00001 0.00000 0.00069 0.00069 -3.13330 D14 0.00544 0.00001 0.00000 0.00078 0.00078 0.00622 D15 0.02325 -0.00001 0.00000 -0.00166 -0.00166 0.02159 D16 -3.12050 0.00000 0.00000 -0.00157 -0.00157 -3.12207 D17 -0.51436 0.00007 0.00000 0.00085 0.00085 -0.51351 D18 2.92412 -0.00007 0.00000 -0.00009 -0.00009 2.92403 D19 1.20981 -0.00004 0.00000 0.00147 0.00147 1.21128 D20 2.61291 0.00008 0.00000 0.00300 0.00300 2.61592 D21 -0.23179 -0.00006 0.00000 0.00206 0.00206 -0.22973 D22 -1.94610 -0.00003 0.00000 0.00362 0.00362 -1.94248 D23 0.01050 -0.00002 0.00000 0.00075 0.00075 0.01125 D24 -3.00461 -0.00001 0.00000 0.00211 0.00211 -3.00250 D25 2.99326 -0.00005 0.00000 -0.00107 -0.00107 2.99219 D26 -0.02186 -0.00005 0.00000 0.00029 0.00029 -0.02157 D27 0.53142 -0.00008 0.00000 0.00047 0.00047 0.53188 D28 -2.91850 0.00003 0.00000 0.00152 0.00152 -2.91698 D29 -1.17035 -0.00007 0.00000 0.00145 0.00145 -1.16889 D30 -2.76997 -0.00011 0.00000 -0.00128 -0.00128 -2.77125 D31 0.06331 -0.00001 0.00000 -0.00023 -0.00023 0.06307 D32 1.81146 -0.00010 0.00000 -0.00030 -0.00030 1.81116 D33 -0.48942 0.00008 0.00000 -0.00226 -0.00226 -0.49168 D34 3.04127 -0.00003 0.00000 -0.00023 -0.00023 3.04103 D35 2.78011 0.00009 0.00000 -0.00091 -0.00091 2.77920 D36 0.02761 -0.00002 0.00000 0.00111 0.00111 0.02872 D37 -0.97201 -0.00030 0.00000 -0.00862 -0.00862 -0.98062 D38 1.12561 -0.00029 0.00000 -0.00836 -0.00836 1.11725 D39 -3.02822 -0.00020 0.00000 -0.00849 -0.00849 -3.03671 D40 1.84979 -0.00040 0.00000 -0.00393 -0.00393 1.84585 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.018556 0.001800 NO RMS Displacement 0.003473 0.001200 NO Predicted change in Energy=-2.622300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162456 0.706534 -0.005840 2 6 0 -0.454841 -0.025490 -1.089583 3 6 0 0.487587 0.517263 -1.872376 4 1 0 0.990360 -0.022184 -2.662284 5 6 0 -1.298938 -2.170487 -0.149387 6 6 0 -1.970421 -1.466430 0.871024 7 1 0 -1.270069 -3.254494 -0.141437 8 1 0 -2.452724 -2.021723 1.676050 9 6 0 -0.932525 1.995643 0.285102 10 1 0 -1.448929 2.527431 1.070602 11 1 0 -0.221482 2.611540 -0.244636 12 1 0 0.821810 1.541662 -1.779271 13 6 0 -0.851628 -1.449844 -1.254372 14 1 0 -0.516590 -1.960007 -2.159551 15 6 0 -2.141691 -0.094099 0.761384 16 1 0 -2.739027 0.448312 1.494917 17 8 0 -2.593599 -1.010342 -1.921528 18 16 0 -3.495414 -0.159799 -1.128390 19 8 0 -3.878673 1.203267 -1.300345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.498485 1.339969 0.000000 4 H 3.496046 2.135885 1.080618 0.000000 5 C 2.883832 2.489475 3.658465 4.021286 0.000000 6 C 2.478603 2.866578 4.183669 4.830769 1.409902 7 H 3.964809 3.462664 4.506845 4.681029 1.084420 8 H 3.454987 3.952874 5.261484 5.888474 2.164619 9 C 1.341386 2.490566 2.976078 4.056623 4.204721 10 H 2.134586 3.488842 4.056106 5.136643 4.856059 11 H 2.138108 2.778906 2.745600 3.774928 4.902833 12 H 2.789231 2.135761 1.081558 1.803811 4.575385 13 C 2.511058 1.487743 2.458645 2.722746 1.392985 14 H 3.487987 2.211560 2.688439 2.505752 2.167287 15 C 1.479374 2.505245 3.771414 4.640735 2.418910 16 H 2.191923 3.481614 4.664167 5.604642 3.411114 17 O 2.943756 2.497269 3.439433 3.790770 2.482452 18 S 2.730081 3.043785 4.108068 4.742777 3.134616 19 O 3.049643 3.643746 4.456686 5.202315 4.400222 6 7 8 9 10 6 C 0.000000 7 H 2.170885 0.000000 8 H 1.090429 2.494325 0.000000 9 C 3.661486 5.278239 4.514972 0.000000 10 H 4.032705 5.910303 4.697763 1.080038 0.000000 11 H 4.575295 5.959911 5.489500 1.079599 1.800986 12 H 4.885616 5.482843 5.946389 2.746894 3.774888 13 C 2.401933 2.161129 3.387910 3.774640 4.645534 14 H 3.397297 2.513208 4.297007 4.668672 5.607160 15 C 1.387316 3.400427 2.156175 2.460884 2.729094 16 H 2.155513 4.306537 2.493161 2.668583 2.483371 17 O 2.897363 3.155420 3.739694 4.082197 4.772730 18 S 2.833821 3.937432 3.524039 3.634871 4.030492 19 O 3.934914 5.293346 4.614415 3.438210 3.643962 11 12 13 14 15 11 H 0.000000 12 H 2.142009 0.000000 13 C 4.232197 3.467711 0.000000 14 H 4.965182 3.767972 1.091726 0.000000 15 C 3.466953 4.232374 2.750560 3.828111 0.000000 16 H 3.747483 4.959363 3.837168 4.908601 1.090454 17 O 4.642945 4.265910 1.916434 2.296189 2.870843 18 S 4.379494 4.685834 2.944434 3.630074 2.325538 19 O 4.058670 4.736921 4.025433 4.695544 2.991821 16 17 18 19 16 H 0.000000 17 O 3.717650 0.000000 18 S 2.797081 1.471653 0.000000 19 O 3.111630 2.633885 1.426325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774139 0.802250 0.681723 2 6 0 1.421123 -0.003051 -0.387847 3 6 0 2.408977 0.446297 -1.173817 4 1 0 2.867105 -0.145438 -1.953371 5 6 0 0.394940 -2.054703 0.579188 6 6 0 -0.218181 -1.281264 1.586013 7 1 0 0.331845 -3.137024 0.602974 8 1 0 -0.748710 -1.781726 2.396637 9 6 0 1.111394 2.071443 0.955084 10 1 0 0.639052 2.656636 1.730277 11 1 0 1.873975 2.617007 0.419954 12 1 0 2.828441 1.439994 -1.093928 13 6 0 0.905698 -1.390991 -0.533925 14 1 0 1.199595 -1.941061 -1.429979 15 6 0 -0.272179 0.098861 1.455681 16 1 0 -0.824073 0.700718 2.178364 17 8 0 -0.790346 -0.815553 -1.215853 18 16 0 -1.619736 0.119956 -0.439516 19 8 0 -1.885518 1.507870 -0.633056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963394 1.1017280 0.9362589 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5748568741 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001765 0.001844 0.003398 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953567154437E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000731 0.000032046 -0.000024120 2 6 0.000038886 -0.000009163 0.000032608 3 6 -0.000001198 0.000003863 0.000005737 4 1 0.000000335 0.000000146 0.000000345 5 6 -0.000004037 -0.000009458 0.000144192 6 6 0.000062566 -0.000130248 -0.000020552 7 1 0.000001561 -0.000000666 0.000007137 8 1 -0.000002428 -0.000001773 -0.000001579 9 6 0.000019554 -0.000008841 0.000015388 10 1 -0.000002147 0.000000103 -0.000000753 11 1 0.000000479 0.000000194 0.000000103 12 1 -0.000000494 0.000000817 -0.000000758 13 6 -0.000114207 0.000100392 -0.000135815 14 1 0.000016830 -0.000000632 -0.000003507 15 6 -0.000076547 0.000022792 -0.000040898 16 1 -0.000004077 0.000007805 -0.000001144 17 8 0.000065899 -0.000158886 -0.000055243 18 16 0.000038245 0.000120415 0.000110903 19 8 -0.000039953 0.000031092 -0.000032041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158886 RMS 0.000053274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131114 RMS 0.000034897 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05806 0.00140 0.01023 0.01111 0.01247 Eigenvalues --- 0.01690 0.01851 0.01932 0.02034 0.02097 Eigenvalues --- 0.02450 0.02911 0.03920 0.04429 0.04542 Eigenvalues --- 0.05242 0.06650 0.07858 0.08519 0.08596 Eigenvalues --- 0.08605 0.10153 0.10467 0.10689 0.10806 Eigenvalues --- 0.10923 0.13631 0.14285 0.14914 0.15586 Eigenvalues --- 0.17936 0.18943 0.26038 0.26398 0.26849 Eigenvalues --- 0.26897 0.27290 0.27932 0.27985 0.28052 Eigenvalues --- 0.31836 0.36971 0.37463 0.39368 0.46028 Eigenvalues --- 0.50324 0.58407 0.61047 0.72955 0.75578 Eigenvalues --- 0.77295 Eigenvectors required to have negative eigenvalues: R16 D33 D9 D35 D30 1 0.75163 0.19763 -0.19571 0.18822 -0.17919 D27 R18 D17 D11 R8 1 -0.17651 -0.17474 0.16206 -0.15868 0.14020 RFO step: Lambda0=3.517974559D-07 Lambda=-9.30216427D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263857 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80996 0.00001 0.00000 0.00004 0.00004 2.81001 R2 2.53485 0.00000 0.00000 -0.00002 -0.00002 2.53484 R3 2.79561 0.00004 0.00000 0.00005 0.00005 2.79566 R4 2.53217 0.00000 0.00000 0.00001 0.00001 2.53219 R5 2.81143 0.00000 0.00000 -0.00006 -0.00006 2.81137 R6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R7 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R8 2.66433 -0.00010 0.00000 0.00014 0.00014 2.66447 R9 2.04926 0.00000 0.00000 0.00003 0.00003 2.04929 R10 2.63236 0.00010 0.00000 -0.00019 -0.00019 2.63217 R11 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R12 2.62165 0.00007 0.00000 -0.00016 -0.00016 2.62149 R13 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.06306 0.00001 0.00000 0.00001 0.00001 2.06307 R16 3.62154 -0.00007 0.00000 0.00267 0.00267 3.62420 R17 2.06066 0.00001 0.00000 -0.00003 -0.00003 2.06063 R18 2.78102 0.00013 0.00000 -0.00028 -0.00028 2.78074 R19 2.69536 0.00004 0.00000 -0.00002 -0.00002 2.69534 A1 2.15270 0.00000 0.00000 0.00006 0.00006 2.15276 A2 2.01147 0.00001 0.00000 0.00001 0.00001 2.01148 A3 2.11891 0.00000 0.00000 -0.00008 -0.00008 2.11884 A4 2.16647 0.00000 0.00000 -0.00012 -0.00012 2.16634 A5 2.00990 -0.00002 0.00000 0.00006 0.00006 2.00996 A6 2.10675 0.00002 0.00000 0.00007 0.00007 2.10682 A7 2.15563 0.00000 0.00000 -0.00002 -0.00002 2.15561 A8 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A9 1.97357 0.00000 0.00000 0.00001 0.00001 1.97358 A10 2.10197 -0.00002 0.00000 -0.00019 -0.00019 2.10178 A11 2.05862 0.00002 0.00000 0.00012 0.00012 2.05875 A12 2.11111 0.00000 0.00000 0.00003 0.00003 2.11114 A13 2.08366 0.00001 0.00000 -0.00003 -0.00003 2.08363 A14 2.08929 -0.00002 0.00000 -0.00005 -0.00005 2.08923 A15 2.10306 0.00001 0.00000 0.00008 0.00008 2.10314 A16 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A17 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A18 1.97238 0.00000 0.00000 0.00000 0.00000 1.97239 A19 2.08642 0.00000 0.00000 0.00004 0.00004 2.08645 A20 2.04584 0.00003 0.00000 -0.00002 -0.00002 2.04582 A21 1.63226 -0.00003 0.00000 -0.00021 -0.00021 1.63204 A22 2.11122 -0.00003 0.00000 -0.00008 -0.00007 2.11115 A23 1.67389 0.00003 0.00000 0.00000 0.00000 1.67389 A24 1.66843 0.00002 0.00000 0.00041 0.00041 1.66884 A25 2.08819 -0.00001 0.00000 -0.00035 -0.00035 2.08785 A26 2.02891 0.00000 0.00000 0.00010 0.00010 2.02901 A27 2.10193 0.00000 0.00000 0.00023 0.00023 2.10216 A28 2.09662 -0.00011 0.00000 -0.00103 -0.00103 2.09559 A29 2.28102 -0.00001 0.00000 0.00001 0.00001 2.28103 D1 0.01251 -0.00001 0.00000 -0.00414 -0.00414 0.00837 D2 3.14147 0.00000 0.00000 -0.00394 -0.00394 3.13752 D3 -3.11391 0.00000 0.00000 -0.00320 -0.00320 -3.11711 D4 0.01505 0.00001 0.00000 -0.00300 -0.00300 0.01204 D5 3.13845 0.00000 0.00000 0.00028 0.00028 3.13873 D6 0.00716 0.00000 0.00000 0.00028 0.00028 0.00744 D7 -0.01922 0.00000 0.00000 -0.00071 -0.00071 -0.01993 D8 3.13268 0.00000 0.00000 -0.00072 -0.00072 3.13196 D9 0.47486 0.00003 0.00000 0.00229 0.00229 0.47715 D10 -3.04197 0.00001 0.00000 0.00228 0.00228 -3.03968 D11 -2.65188 0.00003 0.00000 0.00321 0.00321 -2.64867 D12 0.11448 0.00001 0.00000 0.00320 0.00320 0.11768 D13 -3.13330 0.00000 0.00000 -0.00003 -0.00003 -3.13333 D14 0.00622 0.00000 0.00000 -0.00008 -0.00008 0.00614 D15 0.02159 0.00000 0.00000 -0.00023 -0.00023 0.02136 D16 -3.12207 0.00000 0.00000 -0.00028 -0.00028 -3.12236 D17 -0.51351 -0.00003 0.00000 0.00191 0.00191 -0.51160 D18 2.92403 0.00000 0.00000 0.00214 0.00214 2.92616 D19 1.21128 -0.00001 0.00000 0.00179 0.00179 1.21307 D20 2.61592 -0.00002 0.00000 0.00210 0.00210 2.61801 D21 -0.22973 0.00001 0.00000 0.00232 0.00232 -0.22741 D22 -1.94248 -0.00001 0.00000 0.00198 0.00198 -1.94050 D23 0.01125 0.00001 0.00000 -0.00089 -0.00089 0.01036 D24 -3.00250 0.00002 0.00000 -0.00086 -0.00086 -3.00336 D25 2.99219 -0.00001 0.00000 -0.00116 -0.00116 2.99103 D26 -0.02157 0.00001 0.00000 -0.00113 -0.00113 -0.02269 D27 0.53188 0.00003 0.00000 0.00028 0.00028 0.53216 D28 -2.91698 0.00001 0.00000 0.00005 0.00005 -2.91693 D29 -1.16889 0.00005 0.00000 0.00052 0.00052 -1.16838 D30 -2.77125 0.00001 0.00000 -0.00002 -0.00002 -2.77127 D31 0.06307 -0.00001 0.00000 -0.00024 -0.00024 0.06284 D32 1.81116 0.00003 0.00000 0.00023 0.00023 1.81139 D33 -0.49168 -0.00003 0.00000 -0.00012 -0.00012 -0.49180 D34 3.04103 0.00000 0.00000 -0.00008 -0.00008 3.04096 D35 2.77920 -0.00001 0.00000 -0.00008 -0.00007 2.77912 D36 0.02872 0.00001 0.00000 -0.00003 -0.00003 0.02869 D37 -0.98062 0.00009 0.00000 0.00239 0.00239 -0.97823 D38 1.11725 0.00009 0.00000 0.00240 0.00240 1.11965 D39 -3.03671 0.00007 0.00000 0.00239 0.00239 -3.03431 D40 1.84585 0.00008 0.00000 -0.00035 -0.00035 1.84550 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008939 0.001800 NO RMS Displacement 0.002639 0.001200 NO Predicted change in Energy=-2.892089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162463 0.706393 -0.005374 2 6 0 -0.455551 -0.025345 -1.089798 3 6 0 0.485008 0.518306 -1.874227 4 1 0 0.987346 -0.020857 -2.664609 5 6 0 -1.298013 -2.170231 -0.148107 6 6 0 -1.970975 -1.466077 0.871364 7 1 0 -1.268146 -3.254220 -0.139163 8 1 0 -2.453980 -2.021330 1.675990 9 6 0 -0.930470 1.994668 0.287577 10 1 0 -1.446207 2.526123 1.073736 11 1 0 -0.218252 2.610180 -0.241033 12 1 0 0.817960 1.543214 -1.782135 13 6 0 -0.850919 -1.450194 -1.253447 14 1 0 -0.514811 -1.960919 -2.157917 15 6 0 -2.142633 -0.093935 0.761022 16 1 0 -2.741020 0.448717 1.493498 17 8 0 -2.594288 -1.012222 -1.922013 18 16 0 -3.494711 -0.159219 -1.130212 19 8 0 -3.877125 1.203701 -1.305076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486991 0.000000 3 C 2.498429 1.339977 0.000000 4 H 3.496013 2.135885 1.080623 0.000000 5 C 2.883351 2.489389 3.658809 4.021873 0.000000 6 C 2.478303 2.866770 4.184244 4.831504 1.409976 7 H 3.964281 3.462607 4.507322 4.681855 1.084437 8 H 3.454776 3.953133 5.262266 5.889434 2.164662 9 C 1.341378 2.490615 2.976007 4.056571 4.203724 10 H 2.134574 3.488878 4.056033 5.136586 4.854956 11 H 2.138101 2.778976 2.745512 3.774858 4.901719 12 H 2.789126 2.135776 1.081561 1.803821 4.575703 13 C 2.511098 1.487713 2.458671 2.722793 1.392883 14 H 3.488187 2.211523 2.688247 2.505405 2.167154 15 C 1.479399 2.505291 3.771455 4.640804 2.418864 16 H 2.191998 3.481598 4.664083 5.604558 3.411162 17 O 2.945720 2.498140 3.439021 3.789770 2.483557 18 S 2.730188 3.042376 4.104968 4.739447 3.135950 19 O 3.050562 3.641986 4.452179 5.197206 4.401569 6 7 8 9 10 6 C 0.000000 7 H 2.170850 0.000000 8 H 1.090424 2.494193 0.000000 9 C 3.660631 5.277022 4.514091 0.000000 10 H 4.031624 5.908908 4.696557 1.080035 0.000000 11 H 4.574422 5.958510 5.488565 1.079600 1.800987 12 H 4.886209 5.483299 5.947285 2.746729 3.774726 13 C 2.401999 2.161069 3.387861 3.774673 4.645562 14 H 3.397327 2.513068 4.296845 4.669035 5.607551 15 C 1.387233 3.400361 2.156144 2.460844 2.729012 16 H 2.155564 4.306586 2.493357 2.668764 2.483618 17 O 2.897837 3.156543 3.739467 4.085581 4.776243 18 S 2.834776 3.939391 3.524961 3.636577 4.032967 19 O 3.936751 5.295203 4.616592 3.441649 3.649234 11 12 13 14 15 11 H 0.000000 12 H 2.141763 0.000000 13 C 4.232244 3.467731 0.000000 14 H 4.965616 3.767816 1.091731 0.000000 15 C 3.466929 4.232377 2.750645 3.828268 0.000000 16 H 3.747650 4.959237 3.837193 4.908685 1.090440 17 O 4.646831 4.265355 1.917846 2.297804 2.871571 18 S 4.381255 4.682138 2.944730 3.630717 2.325757 19 O 4.061738 4.731455 4.025387 4.695456 2.993506 16 17 18 19 16 H 0.000000 17 O 3.717740 0.000000 18 S 2.796694 1.471504 0.000000 19 O 3.113319 2.633742 1.426313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776375 0.800268 0.682213 2 6 0 1.419577 -0.004394 -0.390146 3 6 0 2.404822 0.445493 -1.179089 4 1 0 2.860271 -0.145688 -1.960637 5 6 0 0.393944 -2.055707 0.577969 6 6 0 -0.217694 -1.282338 1.585854 7 1 0 0.330368 -3.138020 0.601648 8 1 0 -0.748120 -1.782879 2.396490 9 6 0 1.117894 2.067696 0.958407 10 1 0 0.648441 2.652293 1.735798 11 1 0 1.881383 2.612328 0.423619 12 1 0 2.824606 1.439113 -1.099879 13 6 0 0.903305 -1.392043 -0.535685 14 1 0 1.195790 -1.942154 -1.432181 15 6 0 -0.270399 0.097842 1.456476 16 1 0 -0.821136 0.699970 2.179795 17 8 0 -0.794710 -0.814884 -1.215217 18 16 0 -1.619750 0.123219 -0.437659 19 8 0 -1.883108 1.511464 -0.632045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954258 1.1016141 0.9365972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5570324676 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000445 -0.000731 0.000741 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953546985954E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015848 0.000027411 -0.000019325 2 6 -0.000024861 -0.000012340 0.000010658 3 6 0.000003413 -0.000000724 0.000002678 4 1 -0.000000212 -0.000000018 -0.000000834 5 6 -0.000018420 -0.000013632 -0.000006523 6 6 0.000003855 -0.000038914 0.000009719 7 1 -0.000009030 -0.000002791 -0.000004102 8 1 0.000001197 -0.000003322 -0.000000450 9 6 -0.000000895 -0.000002375 -0.000002454 10 1 0.000000055 0.000000333 0.000000017 11 1 -0.000000162 0.000000476 -0.000000377 12 1 0.000000754 0.000000224 0.000000448 13 6 0.000049863 0.000013935 -0.000008032 14 1 -0.000024337 0.000017874 -0.000010049 15 6 -0.000017372 0.000029127 -0.000002168 16 1 0.000000988 0.000003469 0.000006882 17 8 0.000056792 -0.000061603 0.000011293 18 16 -0.000033714 0.000033811 0.000013520 19 8 -0.000003762 0.000009062 -0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061603 RMS 0.000018394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054574 RMS 0.000011624 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05428 0.00154 0.01004 0.01091 0.01233 Eigenvalues --- 0.01691 0.01855 0.01934 0.02015 0.02093 Eigenvalues --- 0.02414 0.02896 0.03942 0.04432 0.04549 Eigenvalues --- 0.05292 0.06677 0.07855 0.08521 0.08596 Eigenvalues --- 0.08611 0.10155 0.10467 0.10689 0.10806 Eigenvalues --- 0.10923 0.13630 0.14283 0.14912 0.15584 Eigenvalues --- 0.17938 0.18951 0.26037 0.26400 0.26849 Eigenvalues --- 0.26897 0.27288 0.27932 0.27984 0.28052 Eigenvalues --- 0.31846 0.36974 0.37456 0.39364 0.46004 Eigenvalues --- 0.50323 0.58414 0.61056 0.72970 0.75578 Eigenvalues --- 0.77297 Eigenvectors required to have negative eigenvalues: R16 D9 D33 D35 D30 1 -0.75073 0.20364 -0.19923 -0.18908 0.17800 D27 R18 D11 D17 R8 1 0.17634 0.17150 0.16635 -0.15577 -0.13762 RFO step: Lambda0=8.999192846D-09 Lambda=-1.31522104D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063604 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 -0.00001 0.00000 -0.00003 -0.00003 2.80997 R2 2.53484 0.00000 0.00000 0.00000 0.00000 2.53483 R3 2.79566 0.00002 0.00000 0.00002 0.00002 2.79568 R4 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R5 2.81137 -0.00001 0.00000 -0.00003 -0.00003 2.81134 R6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R7 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R8 2.66447 0.00001 0.00000 0.00004 0.00004 2.66450 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.63217 0.00001 0.00000 -0.00001 -0.00001 2.63216 R11 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R12 2.62149 0.00005 0.00000 0.00004 0.00004 2.62153 R13 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.06307 -0.00001 0.00000 -0.00002 -0.00002 2.06305 R16 3.62420 -0.00003 0.00000 -0.00028 -0.00028 3.62393 R17 2.06063 0.00001 0.00000 0.00000 0.00000 2.06064 R18 2.78074 0.00005 0.00000 0.00006 0.00006 2.78080 R19 2.69534 0.00001 0.00000 0.00001 0.00001 2.69535 A1 2.15276 0.00000 0.00000 0.00002 0.00002 2.15277 A2 2.01148 -0.00001 0.00000 -0.00005 -0.00005 2.01143 A3 2.11884 0.00001 0.00000 0.00003 0.00003 2.11887 A4 2.16634 -0.00001 0.00000 -0.00003 -0.00003 2.16631 A5 2.00996 0.00002 0.00000 0.00009 0.00009 2.01004 A6 2.10682 -0.00001 0.00000 -0.00006 -0.00006 2.10676 A7 2.15561 0.00000 0.00000 0.00001 0.00001 2.15561 A8 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A9 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 A10 2.10178 0.00000 0.00000 0.00001 0.00001 2.10179 A11 2.05875 0.00000 0.00000 -0.00004 -0.00004 2.05870 A12 2.11114 0.00000 0.00000 0.00003 0.00003 2.11117 A13 2.08363 0.00000 0.00000 -0.00004 -0.00004 2.08359 A14 2.08923 0.00000 0.00000 0.00006 0.00006 2.08929 A15 2.10314 0.00001 0.00000 -0.00002 -0.00002 2.10312 A16 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A17 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A18 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A19 2.08645 0.00001 0.00000 0.00001 0.00001 2.08647 A20 2.04582 -0.00001 0.00000 -0.00003 -0.00003 2.04579 A21 1.63204 0.00001 0.00000 0.00034 0.00034 1.63238 A22 2.11115 0.00000 0.00000 0.00014 0.00014 2.11129 A23 1.67389 -0.00002 0.00000 -0.00044 -0.00044 1.67345 A24 1.66884 -0.00001 0.00000 -0.00030 -0.00030 1.66854 A25 2.08785 0.00000 0.00000 0.00011 0.00011 2.08795 A26 2.02901 0.00000 0.00000 -0.00003 -0.00003 2.02898 A27 2.10216 0.00000 0.00000 -0.00004 -0.00004 2.10211 A28 2.09559 0.00004 0.00000 0.00028 0.00028 2.09587 A29 2.28103 0.00000 0.00000 0.00000 0.00000 2.28103 D1 0.00837 0.00000 0.00000 0.00098 0.00098 0.00935 D2 3.13752 0.00000 0.00000 0.00087 0.00087 3.13840 D3 -3.11711 0.00000 0.00000 0.00090 0.00090 -3.11620 D4 0.01204 0.00000 0.00000 0.00080 0.00080 0.01284 D5 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D6 0.00744 0.00000 0.00000 0.00005 0.00005 0.00749 D7 -0.01993 0.00000 0.00000 0.00008 0.00008 -0.01985 D8 3.13196 0.00000 0.00000 0.00013 0.00013 3.13208 D9 0.47715 0.00000 0.00000 -0.00073 -0.00073 0.47642 D10 -3.03968 0.00000 0.00000 -0.00062 -0.00062 -3.04031 D11 -2.64867 -0.00001 0.00000 -0.00080 -0.00080 -2.64947 D12 0.11768 0.00000 0.00000 -0.00070 -0.00070 0.11698 D13 -3.13333 0.00000 0.00000 -0.00001 -0.00001 -3.13334 D14 0.00614 0.00000 0.00000 0.00001 0.00001 0.00615 D15 0.02136 0.00000 0.00000 0.00010 0.00010 0.02146 D16 -3.12236 0.00000 0.00000 0.00011 0.00011 -3.12224 D17 -0.51160 0.00001 0.00000 -0.00037 -0.00037 -0.51197 D18 2.92616 -0.00001 0.00000 -0.00085 -0.00085 2.92531 D19 1.21307 -0.00001 0.00000 -0.00068 -0.00068 1.21239 D20 2.61801 0.00001 0.00000 -0.00047 -0.00047 2.61754 D21 -0.22741 -0.00001 0.00000 -0.00095 -0.00095 -0.22836 D22 -1.94050 -0.00001 0.00000 -0.00078 -0.00078 -1.94128 D23 0.01036 0.00000 0.00000 0.00036 0.00036 0.01072 D24 -3.00336 0.00000 0.00000 0.00038 0.00038 -3.00298 D25 2.99103 0.00000 0.00000 0.00033 0.00033 2.99136 D26 -0.02269 0.00000 0.00000 0.00036 0.00036 -0.02234 D27 0.53216 -0.00001 0.00000 -0.00026 -0.00026 0.53189 D28 -2.91693 0.00001 0.00000 0.00020 0.00020 -2.91672 D29 -1.16838 -0.00001 0.00000 -0.00040 -0.00040 -1.16878 D30 -2.77127 -0.00001 0.00000 -0.00029 -0.00029 -2.77155 D31 0.06284 0.00001 0.00000 0.00018 0.00018 0.06301 D32 1.81139 -0.00001 0.00000 -0.00042 -0.00042 1.81096 D33 -0.49180 0.00000 0.00000 0.00012 0.00012 -0.49168 D34 3.04096 0.00000 0.00000 0.00000 0.00000 3.04096 D35 2.77912 0.00000 0.00000 0.00014 0.00014 2.77926 D36 0.02869 0.00000 0.00000 0.00003 0.00003 0.02871 D37 -0.97823 0.00001 0.00000 0.00052 0.00052 -0.97771 D38 1.11965 0.00001 0.00000 0.00052 0.00052 1.12017 D39 -3.03431 0.00001 0.00000 0.00054 0.00054 -3.03378 D40 1.84550 0.00000 0.00000 -0.00074 -0.00074 1.84476 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-6.126131D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4794 -DE/DX = 0.0 ! ! R4 R(2,3) 1.34 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4877 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0806 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0816 -DE/DX = 0.0 ! ! R8 R(5,6) 1.41 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,13) 1.3929 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 1.3872 -DE/DX = 0.0 ! ! R13 R(9,10) 1.08 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0796 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0917 -DE/DX = 0.0 ! ! R16 R(13,17) 1.9178 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0001 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,9) 123.3438 -DE/DX = 0.0 ! ! A2 A(2,1,15) 115.2492 -DE/DX = 0.0 ! ! A3 A(9,1,15) 121.4004 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.1224 -DE/DX = 0.0 ! ! A5 A(1,2,13) 115.1621 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.7117 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.5072 -DE/DX = 0.0 ! ! A8 A(2,3,12) 123.4152 -DE/DX = 0.0 ! ! A9 A(4,3,12) 113.0775 -DE/DX = 0.0 ! ! A10 A(6,5,7) 120.4232 -DE/DX = 0.0 ! ! A11 A(6,5,13) 117.9575 -DE/DX = 0.0 ! ! A12 A(7,5,13) 120.9595 -DE/DX = 0.0 ! ! A13 A(5,6,8) 119.383 -DE/DX = 0.0 ! ! A14 A(5,6,15) 119.7043 -DE/DX = 0.0 ! ! A15 A(8,6,15) 120.5009 -DE/DX = 0.0 ! ! A16 A(1,9,10) 123.2967 -DE/DX = 0.0 ! ! A17 A(1,9,11) 123.6916 -DE/DX = 0.0 ! ! A18 A(10,9,11) 113.0094 -DE/DX = 0.0 ! ! A19 A(2,13,5) 119.545 -DE/DX = 0.0 ! ! A20 A(2,13,14) 117.2168 -DE/DX = 0.0 ! ! A21 A(2,13,17) 93.5092 -DE/DX = 0.0 ! ! A22 A(5,13,14) 120.9597 -DE/DX = 0.0 ! ! A23 A(5,13,17) 95.9066 -DE/DX = 0.0 ! ! A24 A(14,13,17) 95.6173 -DE/DX = 0.0 ! ! A25 A(1,15,6) 119.6248 -DE/DX = 0.0 ! ! A26 A(1,15,16) 116.2535 -DE/DX = 0.0 ! ! A27 A(6,15,16) 120.4446 -DE/DX = 0.0 ! ! A28 A(13,17,18) 120.0687 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.6932 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.4797 -DE/DX = 0.0 ! ! D2 D(9,1,2,13) 179.7669 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -178.5971 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 0.6901 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) 179.8362 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 0.4263 -DE/DX = 0.0 ! ! D7 D(15,1,9,10) -1.142 -DE/DX = 0.0 ! ! D8 D(15,1,9,11) 179.448 -DE/DX = 0.0 ! ! D9 D(2,1,15,6) 27.3387 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -174.1611 -DE/DX = 0.0 ! ! D11 D(9,1,15,6) -151.7577 -DE/DX = 0.0 ! ! D12 D(9,1,15,16) 6.7425 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.5263 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 0.3518 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 1.2241 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) -178.8978 -DE/DX = 0.0 ! ! D17 D(1,2,13,5) -29.3125 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 167.6569 -DE/DX = 0.0 ! ! D19 D(1,2,13,17) 69.5039 -DE/DX = 0.0 ! ! D20 D(3,2,13,5) 150.0011 -DE/DX = 0.0 ! ! D21 D(3,2,13,14) -13.0295 -DE/DX = 0.0 ! ! D22 D(3,2,13,17) -111.1824 -DE/DX = 0.0 ! ! D23 D(7,5,6,8) 0.5937 -DE/DX = 0.0 ! ! D24 D(7,5,6,15) -172.0798 -DE/DX = 0.0 ! ! D25 D(13,5,6,8) 171.3733 -DE/DX = 0.0 ! ! D26 D(13,5,6,15) -1.3002 -DE/DX = 0.0 ! ! D27 D(6,5,13,2) 30.4904 -DE/DX = 0.0 ! ! D28 D(6,5,13,14) -167.1276 -DE/DX = 0.0 ! ! D29 D(6,5,13,17) -66.943 -DE/DX = 0.0 ! ! D30 D(7,5,13,2) -158.7819 -DE/DX = 0.0 ! ! D31 D(7,5,13,14) 3.6002 -DE/DX = 0.0 ! ! D32 D(7,5,13,17) 103.7848 -DE/DX = 0.0 ! ! D33 D(5,6,15,1) -28.1778 -DE/DX = 0.0 ! ! D34 D(5,6,15,16) 174.234 -DE/DX = 0.0 ! ! D35 D(8,6,15,1) 159.2319 -DE/DX = 0.0 ! ! D36 D(8,6,15,16) 1.6437 -DE/DX = 0.0 ! ! D37 D(2,13,17,18) -56.0485 -DE/DX = 0.0 ! ! D38 D(5,13,17,18) 64.1512 -DE/DX = 0.0 ! ! D39 D(14,13,17,18) -173.8533 -DE/DX = 0.0 ! ! D40 D(13,17,18,19) 105.7393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162463 0.706393 -0.005374 2 6 0 -0.455551 -0.025345 -1.089798 3 6 0 0.485008 0.518306 -1.874227 4 1 0 0.987346 -0.020857 -2.664609 5 6 0 -1.298013 -2.170231 -0.148107 6 6 0 -1.970975 -1.466077 0.871364 7 1 0 -1.268146 -3.254220 -0.139163 8 1 0 -2.453980 -2.021330 1.675990 9 6 0 -0.930470 1.994668 0.287577 10 1 0 -1.446207 2.526123 1.073736 11 1 0 -0.218252 2.610180 -0.241033 12 1 0 0.817960 1.543214 -1.782135 13 6 0 -0.850919 -1.450194 -1.253447 14 1 0 -0.514811 -1.960919 -2.157917 15 6 0 -2.142633 -0.093935 0.761022 16 1 0 -2.741020 0.448717 1.493498 17 8 0 -2.594288 -1.012222 -1.922013 18 16 0 -3.494711 -0.159219 -1.130212 19 8 0 -3.877125 1.203701 -1.305076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486991 0.000000 3 C 2.498429 1.339977 0.000000 4 H 3.496013 2.135885 1.080623 0.000000 5 C 2.883351 2.489389 3.658809 4.021873 0.000000 6 C 2.478303 2.866770 4.184244 4.831504 1.409976 7 H 3.964281 3.462607 4.507322 4.681855 1.084437 8 H 3.454776 3.953133 5.262266 5.889434 2.164662 9 C 1.341378 2.490615 2.976007 4.056571 4.203724 10 H 2.134574 3.488878 4.056033 5.136586 4.854956 11 H 2.138101 2.778976 2.745512 3.774858 4.901719 12 H 2.789126 2.135776 1.081561 1.803821 4.575703 13 C 2.511098 1.487713 2.458671 2.722793 1.392883 14 H 3.488187 2.211523 2.688247 2.505405 2.167154 15 C 1.479399 2.505291 3.771455 4.640804 2.418864 16 H 2.191998 3.481598 4.664083 5.604558 3.411162 17 O 2.945720 2.498140 3.439021 3.789770 2.483557 18 S 2.730188 3.042376 4.104968 4.739447 3.135950 19 O 3.050562 3.641986 4.452179 5.197206 4.401569 6 7 8 9 10 6 C 0.000000 7 H 2.170850 0.000000 8 H 1.090424 2.494193 0.000000 9 C 3.660631 5.277022 4.514091 0.000000 10 H 4.031624 5.908908 4.696557 1.080035 0.000000 11 H 4.574422 5.958510 5.488565 1.079600 1.800987 12 H 4.886209 5.483299 5.947285 2.746729 3.774726 13 C 2.401999 2.161069 3.387861 3.774673 4.645562 14 H 3.397327 2.513068 4.296845 4.669035 5.607551 15 C 1.387233 3.400361 2.156144 2.460844 2.729012 16 H 2.155564 4.306586 2.493357 2.668764 2.483618 17 O 2.897837 3.156543 3.739467 4.085581 4.776243 18 S 2.834776 3.939391 3.524961 3.636577 4.032967 19 O 3.936751 5.295203 4.616592 3.441649 3.649234 11 12 13 14 15 11 H 0.000000 12 H 2.141763 0.000000 13 C 4.232244 3.467731 0.000000 14 H 4.965616 3.767816 1.091731 0.000000 15 C 3.466929 4.232377 2.750645 3.828268 0.000000 16 H 3.747650 4.959237 3.837193 4.908685 1.090440 17 O 4.646831 4.265355 1.917846 2.297804 2.871571 18 S 4.381255 4.682138 2.944730 3.630717 2.325757 19 O 4.061738 4.731455 4.025387 4.695456 2.993506 16 17 18 19 16 H 0.000000 17 O 3.717740 0.000000 18 S 2.796694 1.471504 0.000000 19 O 3.113319 2.633742 1.426313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776375 0.800268 0.682213 2 6 0 1.419577 -0.004394 -0.390146 3 6 0 2.404822 0.445493 -1.179089 4 1 0 2.860271 -0.145688 -1.960637 5 6 0 0.393944 -2.055707 0.577969 6 6 0 -0.217694 -1.282338 1.585854 7 1 0 0.330368 -3.138020 0.601648 8 1 0 -0.748120 -1.782879 2.396490 9 6 0 1.117894 2.067696 0.958407 10 1 0 0.648441 2.652293 1.735798 11 1 0 1.881383 2.612328 0.423619 12 1 0 2.824606 1.439113 -1.099879 13 6 0 0.903305 -1.392043 -0.535685 14 1 0 1.195790 -1.942154 -1.432181 15 6 0 -0.270399 0.097842 1.456476 16 1 0 -0.821136 0.699970 2.179795 17 8 0 -0.794710 -0.814884 -1.215217 18 16 0 -1.619750 0.123219 -0.437659 19 8 0 -1.883108 1.511464 -0.632045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954258 1.1016141 0.9365972 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07132 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63359 -0.60732 -0.60119 -0.58674 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51866 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45402 -0.44350 -0.43332 -0.42617 Alpha occ. eigenvalues -- -0.40269 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15206 Alpha virt. eigenvalues -- 0.16632 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.930386 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.319853 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843399 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005599 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863391 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358033 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838872 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.877167 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856848 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.345869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832214 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610835 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.829996 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612453 Mulliken charges: 1 1 C 0.069614 2 C -0.021864 3 C -0.319853 4 H 0.156601 5 C -0.339920 6 C -0.005599 7 H 0.166734 8 H 0.136609 9 C -0.358033 10 H 0.161016 11 H 0.158950 12 H 0.161128 13 C 0.122833 14 H 0.143152 15 C -0.345869 16 H 0.167786 17 O -0.610835 18 S 1.170004 19 O -0.612453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069614 2 C -0.021864 3 C -0.002125 5 C -0.173186 6 C 0.131010 9 C -0.038068 13 C 0.265985 15 C -0.178082 17 O -0.610835 18 S 1.170004 19 O -0.612453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= -1.0787 Z= 1.4848 Tot= 1.9358 N-N= 3.495570324676D+02 E-N=-6.274475102499D+02 KE=-3.453937903410D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|LB3714|17-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.1624632376,0.706393303,-0.0 053741125|C,-0.4555510831,-0.0253453764,-1.0897979933|C,0.4850079709,0 .5183061616,-1.8742269817|H,0.9873464846,-0.0208568194,-2.6646093992|C ,-1.2980127675,-2.1702307848,-0.1481069509|C,-1.970974763,-1.466076826 6,0.8713640652|H,-1.2681460504,-3.2542197505,-0.1391628241|H,-2.453980 2128,-2.0213303189,1.6759903035|C,-0.9304698829,1.9946684681,0.2875768 697|H,-1.4462066573,2.5261229357,1.0737362341|H,-0.2182524171,2.610180 4349,-0.241032818|H,0.8179596902,1.5432140837,-1.7821346567|C,-0.85091 94644,-1.4501935363,-1.2534470985|H,-0.5148105237,-1.9609186796,-2.157 9173151|C,-2.1426330637,-0.0939352787,0.7610217771|H,-2.7410197822,0.4 487169389,1.4934984302|O,-2.5942879955,-1.012222296,-1.9220133258|S,-3 .4947114339,-0.1592193752,-1.1302123013|O,-3.8771245806,1.2037006966,- 1.3050759027||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095355|RMSD=4.4 22e-009|RMSF=1.839e-005|Dipole=0.2796139,-0.4098063,0.5778666|PG=C01 [ X(C8H8O2S1)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 15:14:38 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1624632376,0.706393303,-0.0053741125 C,0,-0.4555510831,-0.0253453764,-1.0897979933 C,0,0.4850079709,0.5183061616,-1.8742269817 H,0,0.9873464846,-0.0208568194,-2.6646093992 C,0,-1.2980127675,-2.1702307848,-0.1481069509 C,0,-1.970974763,-1.4660768266,0.8713640652 H,0,-1.2681460504,-3.2542197505,-0.1391628241 H,0,-2.4539802128,-2.0213303189,1.6759903035 C,0,-0.9304698829,1.9946684681,0.2875768697 H,0,-1.4462066573,2.5261229357,1.0737362341 H,0,-0.2182524171,2.6101804349,-0.241032818 H,0,0.8179596902,1.5432140837,-1.7821346567 C,0,-0.8509194644,-1.4501935363,-1.2534470985 H,0,-0.5148105237,-1.9609186796,-2.1579173151 C,0,-2.1426330637,-0.0939352787,0.7610217771 H,0,-2.7410197822,0.4487169389,1.4934984302 O,0,-2.5942879955,-1.012222296,-1.9220133258 S,0,-3.4947114339,-0.1592193752,-1.1302123013 O,0,-3.8771245806,1.2037006966,-1.3050759027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4794 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.34 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4877 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0806 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0816 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.41 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(5,13) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.3872 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.08 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.9178 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 123.3438 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 115.2492 calculate D2E/DX2 analytically ! ! A3 A(9,1,15) 121.4004 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.1224 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 115.1621 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.7117 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.5072 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 123.4152 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 113.0775 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 120.4232 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 117.9575 calculate D2E/DX2 analytically ! ! A12 A(7,5,13) 120.9595 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 119.383 calculate D2E/DX2 analytically ! ! A14 A(5,6,15) 119.7043 calculate D2E/DX2 analytically ! ! A15 A(8,6,15) 120.5009 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 123.2967 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 123.6916 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 113.0094 calculate D2E/DX2 analytically ! ! A19 A(2,13,5) 119.545 calculate D2E/DX2 analytically ! ! A20 A(2,13,14) 117.2168 calculate D2E/DX2 analytically ! ! A21 A(2,13,17) 93.5092 calculate D2E/DX2 analytically ! ! A22 A(5,13,14) 120.9597 calculate D2E/DX2 analytically ! ! A23 A(5,13,17) 95.9066 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 95.6173 calculate D2E/DX2 analytically ! ! A25 A(1,15,6) 119.6248 calculate D2E/DX2 analytically ! ! A26 A(1,15,16) 116.2535 calculate D2E/DX2 analytically ! ! A27 A(6,15,16) 120.4446 calculate D2E/DX2 analytically ! ! A28 A(13,17,18) 120.0687 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.6932 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 0.4797 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,13) 179.7669 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -178.5971 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) 0.6901 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) 179.8362 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 0.4263 calculate D2E/DX2 analytically ! ! D7 D(15,1,9,10) -1.142 calculate D2E/DX2 analytically ! ! D8 D(15,1,9,11) 179.448 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,6) 27.3387 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) -174.1611 calculate D2E/DX2 analytically ! ! D11 D(9,1,15,6) -151.7577 calculate D2E/DX2 analytically ! ! D12 D(9,1,15,16) 6.7425 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.5263 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 0.3518 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 1.2241 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) -178.8978 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,5) -29.3125 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 167.6569 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,17) 69.5039 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,5) 150.0011 calculate D2E/DX2 analytically ! ! D21 D(3,2,13,14) -13.0295 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,17) -111.1824 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,8) 0.5937 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,15) -172.0798 calculate D2E/DX2 analytically ! ! D25 D(13,5,6,8) 171.3733 calculate D2E/DX2 analytically ! ! D26 D(13,5,6,15) -1.3002 calculate D2E/DX2 analytically ! ! D27 D(6,5,13,2) 30.4904 calculate D2E/DX2 analytically ! ! D28 D(6,5,13,14) -167.1276 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,17) -66.943 calculate D2E/DX2 analytically ! ! D30 D(7,5,13,2) -158.7819 calculate D2E/DX2 analytically ! ! D31 D(7,5,13,14) 3.6002 calculate D2E/DX2 analytically ! ! D32 D(7,5,13,17) 103.7848 calculate D2E/DX2 analytically ! ! D33 D(5,6,15,1) -28.1778 calculate D2E/DX2 analytically ! ! D34 D(5,6,15,16) 174.234 calculate D2E/DX2 analytically ! ! D35 D(8,6,15,1) 159.2319 calculate D2E/DX2 analytically ! ! D36 D(8,6,15,16) 1.6437 calculate D2E/DX2 analytically ! ! D37 D(2,13,17,18) -56.0485 calculate D2E/DX2 analytically ! ! D38 D(5,13,17,18) 64.1512 calculate D2E/DX2 analytically ! ! D39 D(14,13,17,18) -173.8533 calculate D2E/DX2 analytically ! ! D40 D(13,17,18,19) 105.7393 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162463 0.706393 -0.005374 2 6 0 -0.455551 -0.025345 -1.089798 3 6 0 0.485008 0.518306 -1.874227 4 1 0 0.987346 -0.020857 -2.664609 5 6 0 -1.298013 -2.170231 -0.148107 6 6 0 -1.970975 -1.466077 0.871364 7 1 0 -1.268146 -3.254220 -0.139163 8 1 0 -2.453980 -2.021330 1.675990 9 6 0 -0.930470 1.994668 0.287577 10 1 0 -1.446207 2.526123 1.073736 11 1 0 -0.218252 2.610180 -0.241033 12 1 0 0.817960 1.543214 -1.782135 13 6 0 -0.850919 -1.450194 -1.253447 14 1 0 -0.514811 -1.960919 -2.157917 15 6 0 -2.142633 -0.093935 0.761022 16 1 0 -2.741020 0.448717 1.493498 17 8 0 -2.594288 -1.012222 -1.922013 18 16 0 -3.494711 -0.159219 -1.130212 19 8 0 -3.877125 1.203701 -1.305076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486991 0.000000 3 C 2.498429 1.339977 0.000000 4 H 3.496013 2.135885 1.080623 0.000000 5 C 2.883351 2.489389 3.658809 4.021873 0.000000 6 C 2.478303 2.866770 4.184244 4.831504 1.409976 7 H 3.964281 3.462607 4.507322 4.681855 1.084437 8 H 3.454776 3.953133 5.262266 5.889434 2.164662 9 C 1.341378 2.490615 2.976007 4.056571 4.203724 10 H 2.134574 3.488878 4.056033 5.136586 4.854956 11 H 2.138101 2.778976 2.745512 3.774858 4.901719 12 H 2.789126 2.135776 1.081561 1.803821 4.575703 13 C 2.511098 1.487713 2.458671 2.722793 1.392883 14 H 3.488187 2.211523 2.688247 2.505405 2.167154 15 C 1.479399 2.505291 3.771455 4.640804 2.418864 16 H 2.191998 3.481598 4.664083 5.604558 3.411162 17 O 2.945720 2.498140 3.439021 3.789770 2.483557 18 S 2.730188 3.042376 4.104968 4.739447 3.135950 19 O 3.050562 3.641986 4.452179 5.197206 4.401569 6 7 8 9 10 6 C 0.000000 7 H 2.170850 0.000000 8 H 1.090424 2.494193 0.000000 9 C 3.660631 5.277022 4.514091 0.000000 10 H 4.031624 5.908908 4.696557 1.080035 0.000000 11 H 4.574422 5.958510 5.488565 1.079600 1.800987 12 H 4.886209 5.483299 5.947285 2.746729 3.774726 13 C 2.401999 2.161069 3.387861 3.774673 4.645562 14 H 3.397327 2.513068 4.296845 4.669035 5.607551 15 C 1.387233 3.400361 2.156144 2.460844 2.729012 16 H 2.155564 4.306586 2.493357 2.668764 2.483618 17 O 2.897837 3.156543 3.739467 4.085581 4.776243 18 S 2.834776 3.939391 3.524961 3.636577 4.032967 19 O 3.936751 5.295203 4.616592 3.441649 3.649234 11 12 13 14 15 11 H 0.000000 12 H 2.141763 0.000000 13 C 4.232244 3.467731 0.000000 14 H 4.965616 3.767816 1.091731 0.000000 15 C 3.466929 4.232377 2.750645 3.828268 0.000000 16 H 3.747650 4.959237 3.837193 4.908685 1.090440 17 O 4.646831 4.265355 1.917846 2.297804 2.871571 18 S 4.381255 4.682138 2.944730 3.630717 2.325757 19 O 4.061738 4.731455 4.025387 4.695456 2.993506 16 17 18 19 16 H 0.000000 17 O 3.717740 0.000000 18 S 2.796694 1.471504 0.000000 19 O 3.113319 2.633742 1.426313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776375 0.800268 0.682213 2 6 0 1.419577 -0.004394 -0.390146 3 6 0 2.404822 0.445493 -1.179089 4 1 0 2.860271 -0.145688 -1.960637 5 6 0 0.393944 -2.055707 0.577969 6 6 0 -0.217694 -1.282338 1.585854 7 1 0 0.330368 -3.138020 0.601648 8 1 0 -0.748120 -1.782879 2.396490 9 6 0 1.117894 2.067696 0.958407 10 1 0 0.648441 2.652293 1.735798 11 1 0 1.881383 2.612328 0.423619 12 1 0 2.824606 1.439113 -1.099879 13 6 0 0.903305 -1.392043 -0.535685 14 1 0 1.195790 -1.942154 -1.432181 15 6 0 -0.270399 0.097842 1.456476 16 1 0 -0.821136 0.699970 2.179795 17 8 0 -0.794710 -0.814884 -1.215217 18 16 0 -1.619750 0.123219 -0.437659 19 8 0 -1.883108 1.511464 -0.632045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954258 1.1016141 0.9365972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5570324676 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\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Extension\exo\lb3714_ex3_ex_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953546986182E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.77D-08 Max=2.84D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63359 -0.60732 -0.60119 -0.58674 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51866 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45402 -0.44350 -0.43332 -0.42617 Alpha occ. eigenvalues -- -0.40269 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13393 0.13873 0.15206 Alpha virt. eigenvalues -- 0.16632 0.17304 0.18840 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.930386 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021864 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.319853 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843399 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339920 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005599 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863391 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.358033 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838872 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.877167 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856848 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.345869 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.832214 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610835 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.829996 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612453 Mulliken charges: 1 1 C 0.069614 2 C -0.021864 3 C -0.319853 4 H 0.156601 5 C -0.339920 6 C -0.005599 7 H 0.166734 8 H 0.136609 9 C -0.358033 10 H 0.161016 11 H 0.158950 12 H 0.161128 13 C 0.122833 14 H 0.143152 15 C -0.345869 16 H 0.167786 17 O -0.610835 18 S 1.170004 19 O -0.612453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069614 2 C -0.021864 3 C -0.002125 5 C -0.173186 6 C 0.131010 9 C -0.038068 13 C 0.265985 15 C -0.178082 17 O -0.610835 18 S 1.170004 19 O -0.612453 APT charges: 1 1 C 0.124590 2 C -0.021317 3 C -0.384187 4 H 0.211953 5 C -0.749346 6 C 0.316140 7 H 0.217157 8 H 0.156107 9 C -0.441922 10 H 0.213617 11 H 0.158400 12 H 0.162702 13 C 0.317736 14 H 0.142577 15 C -0.604926 16 H 0.180125 17 O -0.518630 18 S 1.197338 19 O -0.678113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124590 2 C -0.021317 3 C -0.009531 5 C -0.532189 6 C 0.472247 9 C -0.069905 13 C 0.460313 15 C -0.424801 17 O -0.518630 18 S 1.197338 19 O -0.678113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6158 Y= -1.0787 Z= 1.4848 Tot= 1.9358 N-N= 3.495570324676D+02 E-N=-6.274475102524D+02 KE=-3.453937903463D+01 Exact polarizability: 93.834 -11.191 130.067 -19.065 6.234 92.240 Approx polarizability: 69.737 -17.897 123.279 -17.774 5.518 75.246 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 --- -483.1001 -1.9243 -1.6099 -0.8607 0.0286 0.1547 Low frequencies --- 0.3156 53.3942 97.5587 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9112594 14.0481927 46.6166886 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 -- -483.1001 53.3942 97.5586 Red. masses -- 9.3121 4.0848 6.4748 Frc consts -- 1.2805 0.0069 0.0363 IR Inten -- 36.8437 0.2387 1.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.01 -0.07 0.11 0.02 0.01 2 6 0.02 -0.04 0.02 0.07 -0.04 0.02 0.06 0.00 0.00 3 6 -0.02 0.02 -0.01 0.25 -0.14 0.19 0.07 -0.05 -0.02 4 1 0.03 0.00 0.03 0.32 -0.17 0.25 0.04 -0.07 -0.01 5 6 0.07 -0.02 -0.07 -0.02 -0.01 -0.07 -0.05 0.06 0.03 6 6 -0.02 0.07 0.05 0.04 -0.01 -0.03 -0.07 0.11 -0.02 7 1 -0.28 -0.01 -0.07 -0.07 -0.01 -0.10 -0.07 0.07 0.07 8 1 -0.22 -0.06 -0.16 0.07 -0.02 -0.01 -0.13 0.16 -0.03 9 6 -0.01 0.00 -0.02 -0.15 0.08 -0.21 0.32 -0.06 0.14 10 1 0.01 -0.01 0.00 -0.21 0.12 -0.28 0.38 -0.05 0.17 11 1 -0.05 0.01 -0.06 -0.21 0.10 -0.28 0.45 -0.16 0.24 12 1 -0.11 0.06 -0.09 0.35 -0.19 0.28 0.10 -0.06 -0.04 13 6 0.45 -0.19 0.25 -0.02 0.00 -0.06 0.02 0.01 0.03 14 1 0.31 -0.08 0.14 -0.06 0.03 -0.08 0.03 -0.03 0.06 15 6 0.24 -0.05 0.29 0.05 -0.01 -0.01 -0.02 0.11 -0.07 16 1 0.11 0.02 0.13 0.08 -0.02 0.03 -0.04 0.16 -0.13 17 8 -0.36 0.13 -0.14 0.00 0.09 -0.02 0.10 0.09 -0.08 18 16 -0.07 0.02 -0.13 -0.02 0.01 0.04 -0.03 -0.06 -0.05 19 8 -0.04 0.01 0.01 -0.13 0.00 0.14 -0.41 -0.12 0.07 4 5 6 A A A Frequencies -- 146.7504 181.3216 222.1483 Red. masses -- 6.8160 10.3144 5.5484 Frc consts -- 0.0865 0.1998 0.1613 IR Inten -- 5.2165 0.3211 14.8937 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.01 -0.02 0.10 -0.08 -0.06 -0.05 -0.12 2 6 0.01 0.07 -0.03 0.01 0.07 -0.04 0.08 -0.05 -0.04 3 6 0.20 0.00 0.17 0.11 0.03 0.06 0.06 0.00 -0.04 4 1 0.24 0.01 0.18 0.18 0.00 0.12 0.17 -0.02 0.03 5 6 0.08 0.05 -0.10 -0.03 0.12 -0.01 0.22 -0.05 0.09 6 6 0.12 0.01 -0.04 -0.12 0.16 -0.09 -0.03 -0.02 -0.09 7 1 0.10 0.04 -0.13 -0.04 0.12 0.03 0.38 -0.06 0.21 8 1 0.18 -0.04 -0.03 -0.20 0.18 -0.12 -0.07 0.00 -0.10 9 6 0.14 -0.02 0.13 0.12 0.04 0.03 -0.03 -0.10 0.01 10 1 0.21 -0.07 0.21 0.11 0.05 0.02 -0.15 -0.11 -0.04 11 1 0.16 -0.01 0.17 0.23 -0.02 0.13 0.11 -0.12 0.20 12 1 0.32 -0.06 0.32 0.13 0.02 0.09 -0.07 0.06 -0.13 13 6 -0.04 0.09 -0.12 0.04 0.06 0.00 0.22 -0.10 0.07 14 1 -0.12 0.16 -0.19 0.07 0.04 0.02 0.19 -0.12 0.08 15 6 0.06 0.01 0.00 -0.11 0.14 -0.15 -0.22 -0.03 -0.28 16 1 0.07 -0.03 0.04 -0.18 0.20 -0.24 -0.30 -0.02 -0.34 17 8 -0.25 -0.14 0.13 -0.14 -0.14 -0.12 -0.04 0.02 0.16 18 16 -0.14 -0.01 0.08 -0.14 -0.21 -0.03 -0.05 0.10 0.05 19 8 0.00 -0.03 -0.33 0.39 -0.03 0.39 -0.05 0.11 0.04 7 8 9 A A A Frequencies -- 252.8192 296.4846 327.8693 Red. masses -- 4.6277 11.4206 3.0685 Frc consts -- 0.1743 0.5915 0.1943 IR Inten -- 13.9282 40.6599 16.1958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 -0.02 -0.06 0.02 2 6 -0.13 0.01 -0.05 0.03 -0.01 0.02 -0.01 -0.05 0.02 3 6 0.00 -0.11 0.05 0.00 -0.15 -0.10 -0.04 0.19 0.12 4 1 0.02 -0.18 0.11 -0.11 -0.27 -0.07 0.10 0.40 0.06 5 6 0.18 0.01 0.12 0.07 0.00 0.07 0.02 -0.03 0.03 6 6 0.24 0.00 0.16 0.13 -0.01 0.11 0.02 -0.04 0.03 7 1 0.38 0.01 0.24 0.13 0.00 0.10 0.06 -0.03 0.04 8 1 0.47 -0.01 0.30 0.29 -0.01 0.22 0.05 -0.05 0.04 9 6 0.00 -0.04 0.10 -0.04 -0.03 0.06 0.16 -0.06 -0.20 10 1 0.07 -0.11 0.20 -0.10 -0.06 0.04 0.32 0.15 -0.26 11 1 -0.01 -0.02 0.12 -0.01 -0.01 0.12 0.19 -0.28 -0.37 12 1 0.11 -0.16 0.08 0.05 -0.16 -0.27 -0.21 0.25 0.31 13 6 -0.13 0.00 -0.03 0.01 0.00 0.05 -0.03 -0.03 -0.01 14 1 -0.21 -0.01 -0.05 -0.11 0.00 0.01 -0.04 -0.03 -0.02 15 6 -0.02 -0.02 0.03 -0.03 -0.02 -0.01 -0.01 -0.03 0.04 16 1 -0.10 -0.04 -0.03 -0.02 -0.02 0.00 0.00 -0.03 0.04 17 8 -0.04 -0.03 -0.08 0.21 0.50 -0.21 0.08 0.03 0.07 18 16 -0.01 0.05 -0.17 -0.27 -0.12 0.13 -0.09 0.00 -0.06 19 8 -0.02 0.07 0.10 0.20 -0.04 -0.21 0.02 0.03 0.01 10 11 12 A A A Frequencies -- 334.9936 401.4514 427.4358 Red. masses -- 7.2925 2.5832 3.0215 Frc consts -- 0.4822 0.2453 0.3253 IR Inten -- 72.1288 0.0321 2.6904 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 2 6 0.15 0.04 0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 3 6 0.03 -0.11 -0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 4 1 -0.26 -0.23 -0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 5 6 0.01 -0.02 -0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 6 6 -0.04 -0.05 -0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 7 1 0.00 -0.02 -0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 8 1 -0.19 -0.06 -0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 9 6 -0.08 0.08 0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 10 1 -0.24 0.02 0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 11 1 -0.17 0.21 0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 12 1 0.21 -0.19 -0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 13 6 -0.01 0.09 0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 14 1 0.01 0.11 -0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 15 6 0.15 -0.03 0.06 -0.04 -0.03 0.05 -0.05 0.01 -0.10 16 1 0.15 -0.05 0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 17 8 0.16 -0.08 0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 18 16 -0.21 0.01 -0.19 0.02 0.00 0.02 0.00 0.01 0.00 19 8 0.01 0.08 0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3107 491.0163 550.0961 Red. masses -- 2.7439 3.6150 3.3716 Frc consts -- 0.3351 0.5135 0.6011 IR Inten -- 7.1955 3.2576 3.2830 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.13 0.01 -0.12 -0.11 0.04 0.06 0.06 -0.01 2 6 0.02 0.00 -0.13 0.12 0.12 0.01 0.07 0.10 -0.01 3 6 0.08 0.06 -0.03 0.10 -0.01 -0.12 0.07 0.06 -0.04 4 1 -0.01 0.21 -0.20 -0.06 -0.19 -0.08 0.31 -0.09 0.21 5 6 0.11 0.10 0.12 -0.06 0.17 -0.05 -0.06 -0.12 0.10 6 6 -0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 -0.17 0.09 7 1 0.42 0.08 0.26 -0.19 0.16 -0.26 0.00 -0.13 -0.07 8 1 -0.42 -0.03 -0.17 0.21 -0.17 0.21 -0.08 -0.03 0.13 9 6 -0.07 -0.09 -0.01 0.01 -0.14 -0.08 0.05 0.07 -0.02 10 1 -0.04 -0.21 0.10 0.04 0.09 -0.24 0.34 -0.04 0.24 11 1 -0.26 0.07 -0.12 0.18 -0.39 -0.10 -0.23 0.20 -0.30 12 1 0.22 -0.02 0.24 0.23 -0.06 -0.32 -0.15 0.18 -0.31 13 6 -0.08 0.04 -0.03 0.07 0.17 0.01 -0.08 0.10 0.17 14 1 -0.16 -0.07 0.01 0.09 0.14 0.03 -0.10 0.10 0.16 15 6 0.05 0.00 0.08 -0.16 -0.06 0.09 0.06 -0.14 -0.14 16 1 0.08 0.10 0.02 -0.16 -0.03 0.05 0.02 -0.13 -0.17 17 8 -0.02 0.01 -0.05 -0.03 -0.03 0.01 -0.06 -0.02 -0.08 18 16 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8339 603.7209 720.9752 Red. masses -- 1.1842 1.4063 3.5502 Frc consts -- 0.2485 0.3020 1.0873 IR Inten -- 5.4738 5.3089 5.5985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 0.22 -0.08 0.20 2 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 -0.24 0.09 -0.20 3 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 -0.03 0.03 4 1 0.24 -0.09 0.20 -0.37 0.21 -0.38 0.30 -0.16 0.31 5 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 -0.04 0.05 -0.02 6 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 0.02 -0.02 0.07 7 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 -0.10 0.05 -0.05 8 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 0.06 -0.02 0.09 9 6 0.01 0.00 0.00 0.02 0.02 0.00 -0.01 0.03 -0.01 10 1 -0.39 0.18 -0.36 -0.12 0.09 -0.13 -0.30 0.17 -0.30 11 1 0.43 -0.19 0.42 0.22 -0.07 0.19 0.03 0.02 0.03 12 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 -0.06 0.00 0.00 13 6 -0.05 0.02 0.00 0.02 0.00 0.07 0.07 -0.03 -0.02 14 1 -0.09 0.02 -0.01 0.13 -0.04 0.13 0.32 -0.15 0.14 15 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 -0.02 -0.03 -0.07 16 1 0.15 -0.03 0.12 0.08 -0.05 0.02 -0.27 0.03 -0.31 17 8 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.02 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3175 823.6012 840.7327 Red. masses -- 1.4028 5.1089 2.8442 Frc consts -- 0.5020 2.0418 1.1845 IR Inten -- 112.2275 0.7711 1.6228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.12 -0.12 -0.04 0.10 0.09 2 6 0.01 0.00 0.02 0.02 -0.14 0.10 0.09 -0.04 -0.10 3 6 0.00 0.00 0.01 -0.10 -0.08 0.06 0.12 0.01 -0.12 4 1 -0.01 -0.02 0.01 -0.07 0.08 -0.04 0.29 0.25 -0.18 5 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 -0.06 -0.05 -0.02 6 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 -0.04 -0.03 0.01 7 1 0.44 -0.01 0.22 0.25 0.26 -0.07 0.30 -0.07 0.31 8 1 0.35 0.04 0.23 -0.13 -0.26 0.14 0.22 -0.12 0.13 9 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 0.15 0.07 10 1 0.00 -0.02 0.01 0.03 -0.04 0.11 0.21 0.39 -0.01 11 1 -0.05 0.02 -0.03 0.07 0.26 0.17 0.05 -0.04 -0.09 12 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 -0.01 0.07 0.04 13 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 -0.01 -0.15 -0.07 14 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 -0.17 -0.21 -0.08 15 6 0.00 0.02 0.00 0.09 -0.17 -0.09 -0.12 -0.01 0.11 16 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 -0.28 -0.10 0.06 17 8 0.02 -0.07 -0.08 0.00 0.01 0.03 -0.03 0.04 0.03 18 16 -0.03 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 -0.02 0.06 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 856.1377 916.8484 947.1392 Red. masses -- 2.6353 1.4187 1.5575 Frc consts -- 1.1381 0.7027 0.8232 IR Inten -- 6.6325 2.7950 7.9139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 2 6 0.01 -0.03 -0.04 -0.02 -0.01 -0.02 0.00 0.04 0.00 3 6 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 0.01 0.13 0.06 4 1 0.09 0.11 -0.08 0.09 0.07 -0.01 -0.36 -0.39 0.17 5 6 0.09 0.02 0.07 0.08 0.04 0.05 -0.02 0.01 0.02 6 6 0.05 -0.02 0.04 -0.07 -0.02 -0.03 -0.02 0.00 0.04 7 1 -0.68 0.04 -0.28 -0.35 0.05 -0.21 -0.06 0.01 0.19 8 1 -0.38 -0.10 -0.27 0.28 -0.01 0.21 -0.06 0.08 0.06 9 6 0.00 0.05 0.03 0.01 0.02 0.01 -0.02 0.00 0.03 10 1 0.06 0.15 -0.02 0.01 0.07 -0.02 0.08 0.14 -0.03 11 1 0.05 -0.04 -0.01 -0.05 0.03 -0.06 0.01 -0.14 -0.09 12 1 -0.02 0.01 0.08 -0.09 0.00 0.12 0.42 -0.06 -0.45 13 6 0.02 -0.06 -0.04 0.03 0.00 0.01 0.03 -0.12 -0.07 14 1 0.06 -0.17 0.04 -0.26 0.04 -0.10 -0.29 -0.09 -0.18 15 6 -0.03 0.00 0.05 -0.07 -0.01 -0.06 0.03 -0.02 -0.05 16 1 -0.03 -0.06 0.10 0.56 -0.07 0.48 0.18 0.02 0.04 17 8 0.10 -0.14 -0.13 -0.02 0.03 0.02 0.01 -0.01 0.00 18 16 -0.05 0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 19 8 -0.04 0.14 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.9077 980.5558 989.4090 Red. masses -- 1.5538 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4734 2.6593 47.8670 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 3 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 4 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 5 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 6 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 8 1 0.23 -0.15 0.10 0.52 0.09 0.39 0.24 0.01 0.14 9 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 10 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 11 1 -0.04 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 12 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 13 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 14 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 15 6 -0.09 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 16 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 17 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 18 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 19 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5600 1039.6102 1138.6543 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0415 102.9378 7.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.01 0.00 -0.01 0.03 0.00 -0.04 2 6 -0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.01 0.02 0.01 3 6 0.04 -0.02 0.04 0.11 -0.06 0.11 0.00 0.00 0.00 4 1 -0.14 0.08 -0.14 -0.44 0.23 -0.43 0.02 0.03 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 7 1 0.02 0.00 0.01 0.01 0.00 -0.01 0.08 -0.12 -0.23 8 1 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.11 0.05 0.10 9 6 -0.11 0.05 -0.11 0.04 -0.02 0.04 -0.01 0.01 0.02 10 1 0.44 -0.22 0.43 -0.16 0.07 -0.15 0.06 0.09 -0.01 11 1 0.45 -0.20 0.43 -0.15 0.07 -0.15 0.00 -0.02 -0.02 12 1 -0.16 0.08 -0.14 -0.45 0.22 -0.42 0.00 0.00 -0.01 13 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 14 1 -0.04 0.01 -0.02 -0.06 0.01 -0.02 0.33 0.47 -0.25 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 0.04 16 1 0.06 -0.01 0.06 -0.03 0.01 -0.03 0.27 0.59 -0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1896 1168.0635 1182.6636 Red. masses -- 1.4812 9.6121 1.0941 Frc consts -- 1.1465 7.7269 0.9016 IR Inten -- 32.0196 180.9499 7.8205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.01 0.00 0.02 -0.04 0.00 0.04 2 6 0.00 0.09 0.04 0.01 0.04 0.03 0.00 -0.03 -0.01 3 6 0.02 -0.04 -0.04 0.01 -0.01 -0.02 0.00 0.01 0.00 4 1 0.15 0.16 -0.08 0.09 0.07 -0.02 0.00 -0.01 0.00 5 6 0.00 -0.02 0.03 0.03 0.02 0.00 0.01 -0.02 0.00 6 6 -0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.02 7 1 -0.28 0.01 0.47 -0.31 0.05 0.52 0.28 -0.05 -0.56 8 1 -0.14 0.45 0.20 0.02 0.03 0.00 -0.21 0.62 0.26 9 6 0.03 -0.03 -0.04 0.00 -0.01 -0.03 0.01 0.00 -0.01 10 1 -0.12 -0.18 0.02 0.00 -0.10 0.06 -0.03 -0.05 0.01 11 1 -0.01 0.08 0.05 0.03 0.00 0.03 -0.01 0.04 0.03 12 1 -0.07 0.02 0.07 -0.01 0.01 0.00 0.03 0.00 -0.03 13 6 0.02 -0.04 -0.08 -0.09 0.00 -0.03 0.02 0.00 -0.03 14 1 0.20 0.34 -0.24 0.24 0.10 0.03 -0.07 -0.20 0.07 15 6 0.05 -0.04 -0.03 0.01 -0.05 -0.04 0.01 0.02 0.00 16 1 -0.07 -0.23 0.05 0.02 -0.24 0.15 -0.09 -0.17 0.09 17 8 0.00 -0.01 -0.01 -0.12 0.15 0.13 -0.01 0.01 0.01 18 16 -0.01 0.03 0.00 0.12 -0.32 -0.03 0.01 -0.01 0.00 19 8 0.01 -0.04 0.01 -0.10 0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9437 1305.8595 1328.8533 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3016 IR Inten -- 0.6721 15.7529 19.1402 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 2 6 -0.01 -0.11 -0.06 0.02 -0.05 -0.04 -0.02 -0.08 -0.02 3 6 -0.01 0.03 0.03 0.00 0.01 0.00 -0.02 0.00 0.02 4 1 -0.11 -0.11 0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 5 6 0.00 0.02 0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 6 6 -0.01 0.02 0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 7 1 0.02 0.02 -0.02 -0.19 0.01 0.40 0.02 0.03 -0.02 8 1 -0.02 0.04 0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 9 6 -0.02 0.02 0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 10 1 0.08 0.13 -0.02 0.24 0.31 -0.09 0.25 0.32 -0.11 11 1 0.01 -0.08 -0.06 -0.06 0.26 0.19 -0.10 0.41 0.31 12 1 0.07 -0.02 -0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 13 6 -0.01 0.02 0.04 0.02 0.09 0.00 -0.01 0.01 0.04 14 1 0.25 0.55 -0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 15 6 -0.03 0.01 0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 16 1 -0.30 -0.56 0.27 0.05 0.17 -0.06 0.09 0.11 -0.08 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5206 1371.1074 1433.9816 Red. masses -- 1.3759 2.4256 4.2652 Frc consts -- 1.4654 2.6867 5.1675 IR Inten -- 4.7378 26.3856 10.2135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.04 0.15 -0.03 -0.17 0.09 0.00 -0.09 2 6 0.03 0.06 0.00 -0.02 0.19 0.12 0.00 0.12 0.05 3 6 0.04 0.01 -0.04 -0.05 -0.06 0.02 0.02 0.00 -0.02 4 1 -0.23 -0.33 0.07 0.26 0.36 -0.07 0.00 -0.01 0.00 5 6 -0.02 0.00 0.05 0.01 -0.04 -0.02 -0.04 0.21 0.04 6 6 -0.01 0.04 0.01 -0.02 0.00 0.04 0.11 0.02 -0.18 7 1 0.13 -0.02 -0.27 0.00 -0.04 -0.02 0.19 0.15 -0.34 8 1 0.09 -0.26 -0.11 -0.03 0.00 0.04 -0.05 0.47 0.03 9 6 -0.01 -0.05 -0.02 -0.04 -0.07 0.01 0.01 0.03 0.01 10 1 0.24 0.27 -0.11 0.31 0.36 -0.13 -0.01 -0.01 0.01 11 1 -0.10 0.34 0.27 -0.07 0.15 0.14 0.04 -0.07 -0.08 12 1 -0.28 0.12 0.36 0.08 -0.07 -0.13 -0.06 0.04 0.10 13 6 -0.02 -0.08 -0.01 0.01 -0.03 -0.06 -0.12 -0.23 0.12 14 1 0.08 0.13 -0.09 -0.17 -0.35 0.10 0.09 0.31 -0.10 15 6 0.05 0.03 -0.04 -0.04 0.04 0.04 -0.11 -0.25 0.11 16 1 -0.05 -0.13 0.04 -0.22 -0.33 0.18 0.17 0.31 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2619 1600.3998 1761.1690 Red. masses -- 9.6985 8.6318 9.9171 Frc consts -- 12.7076 13.0260 18.1233 IR Inten -- 233.3732 50.9006 3.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 0.02 -0.01 -0.03 0.15 0.63 0.15 2 6 -0.03 -0.01 0.01 0.01 -0.03 -0.02 0.17 0.01 -0.17 3 6 -0.02 -0.02 0.02 -0.04 -0.02 0.03 -0.12 -0.05 0.10 4 1 0.00 0.02 -0.01 0.00 0.02 0.02 -0.06 0.02 0.07 5 6 -0.26 0.06 0.51 -0.13 -0.21 0.28 -0.01 0.00 0.02 6 6 0.18 -0.41 -0.25 -0.02 0.46 -0.01 0.00 -0.02 -0.01 7 1 -0.07 0.00 -0.07 0.13 -0.15 -0.28 0.01 -0.01 0.00 8 1 -0.06 -0.01 -0.09 0.18 -0.20 -0.21 0.00 0.00 0.03 9 6 -0.01 0.01 0.02 0.02 0.06 0.01 -0.13 -0.49 -0.11 10 1 0.01 0.05 -0.01 -0.03 0.00 0.03 0.11 -0.15 -0.19 11 1 0.01 -0.07 -0.01 0.05 0.00 -0.04 -0.19 -0.14 0.14 12 1 0.02 -0.03 -0.03 -0.01 -0.04 -0.03 -0.03 -0.08 -0.01 13 6 0.21 0.10 -0.22 0.16 0.22 -0.26 0.01 -0.01 -0.01 14 1 0.09 0.15 -0.24 -0.01 -0.16 -0.07 0.04 0.02 -0.04 15 6 0.00 0.22 0.10 -0.05 -0.43 0.05 -0.04 -0.05 0.03 16 1 -0.07 0.28 -0.12 0.13 -0.02 -0.12 0.06 0.12 -0.03 17 8 -0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6601 2723.0436 2728.1453 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0453 4.7818 4.8015 IR Inten -- 3.6742 36.9823 40.8751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 4 1 -0.11 0.17 0.20 -0.30 0.32 0.48 -0.03 0.04 0.05 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 9 6 0.05 0.17 0.03 0.01 0.00 -0.01 -0.06 0.00 0.06 10 1 -0.07 0.02 0.08 -0.03 0.04 0.05 0.26 -0.40 -0.47 11 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 0.50 0.40 -0.33 12 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 0.03 0.07 0.00 13 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 -0.06 0.07 0.08 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.0724 2743.3591 2753.0486 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7333 4.7445 4.7934 IR Inten -- 96.1572 23.7816 127.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 7 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 8 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 10 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 11 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.05 0.05 12 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 13 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.26 0.49 0.79 -0.03 0.05 0.09 0.01 -0.02 -0.03 15 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 16 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0529 2779.5139 2788.2685 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.4004 220.5000 122.7549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 4 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 8 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 9 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.05 -0.01 10 1 -0.01 0.01 0.01 0.15 -0.18 -0.24 -0.28 0.35 0.47 11 1 0.02 0.02 -0.01 -0.22 -0.16 0.15 0.43 0.30 -0.30 12 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.07 0.11 0.01 -0.02 -0.03 0.01 -0.02 -0.03 15 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.164461638.269851926.91285 X 0.99025 0.11590 -0.07728 Y -0.11438 0.99315 0.02384 Z 0.07952 -0.01477 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29543 1.10161 0.93660 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.1 (Joules/Mol) 82.37025 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.36 211.14 260.88 319.62 (Kelvin) 363.75 426.57 471.73 481.98 577.60 614.98 655.09 706.46 791.46 858.71 868.62 1037.32 1121.26 1184.98 1209.63 1231.79 1319.14 1362.72 1366.70 1410.80 1423.54 1479.87 1495.77 1638.27 1649.11 1680.58 1701.59 1789.76 1878.84 1911.92 1934.46 1972.72 2063.18 2145.59 2302.62 2533.93 2543.27 3917.85 3925.19 3936.59 3947.08 3961.02 3986.92 3999.10 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.503 Vibration 3 0.617 1.906 2.714 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.942 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.437 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115899D-43 -43.935920 -101.166194 Total V=0 0.276582D+17 16.441824 37.858698 Vib (Bot) 0.180341D-57 -57.743906 -132.960256 Vib (Bot) 1 0.387032D+01 0.587747 1.353338 Vib (Bot) 2 0.210462D+01 0.323173 0.744133 Vib (Bot) 3 0.138301D+01 0.140825 0.324262 Vib (Bot) 4 0.110720D+01 0.044225 0.101832 Vib (Bot) 5 0.889608D+00 -0.050801 -0.116974 Vib (Bot) 6 0.770945D+00 -0.112976 -0.260138 Vib (Bot) 7 0.642703D+00 -0.191990 -0.442073 Vib (Bot) 8 0.570625D+00 -0.243649 -0.561022 Vib (Bot) 9 0.556039D+00 -0.254895 -0.586917 Vib (Bot) 10 0.443508D+00 -0.353099 -0.813040 Vib (Bot) 11 0.408451D+00 -0.388860 -0.895382 Vib (Bot) 12 0.375010D+00 -0.425957 -0.980803 Vib (Bot) 13 0.337380D+00 -0.471881 -1.086547 Vib (Bot) 14 0.285256D+00 -0.544766 -1.254369 Vib (Bot) 15 0.251001D+00 -0.600325 -1.382299 Vib (Bot) 16 0.246385D+00 -0.608385 -1.400858 Vib (V=0) 0.430366D+03 2.633838 6.064637 Vib (V=0) 1 0.440249D+01 0.643698 1.482169 Vib (V=0) 2 0.266319D+01 0.425403 0.979526 Vib (V=0) 3 0.197062D+01 0.294602 0.678347 Vib (V=0) 4 0.171486D+01 0.234229 0.539332 Vib (V=0) 5 0.152049D+01 0.181984 0.419033 Vib (V=0) 6 0.141889D+01 0.151948 0.349874 Vib (V=0) 7 0.131429D+01 0.118691 0.273296 Vib (V=0) 8 0.125869D+01 0.099919 0.230073 Vib (V=0) 9 0.124778D+01 0.096139 0.221368 Vib (V=0) 10 0.116836D+01 0.067575 0.155597 Vib (V=0) 11 0.114563D+01 0.059043 0.135951 Vib (V=0) 12 0.112501D+01 0.051155 0.117788 Vib (V=0) 13 0.110318D+01 0.042646 0.098196 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057764 Vib (V=0) 16 0.105741D+01 0.024243 0.055822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750709D+06 5.875471 13.528773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015848 0.000027410 -0.000019325 2 6 -0.000024862 -0.000012340 0.000010658 3 6 0.000003414 -0.000000724 0.000002678 4 1 -0.000000212 -0.000000018 -0.000000834 5 6 -0.000018421 -0.000013632 -0.000006521 6 6 0.000003856 -0.000038916 0.000009718 7 1 -0.000009030 -0.000002792 -0.000004102 8 1 0.000001197 -0.000003322 -0.000000450 9 6 -0.000000896 -0.000002375 -0.000002455 10 1 0.000000055 0.000000333 0.000000017 11 1 -0.000000162 0.000000476 -0.000000377 12 1 0.000000754 0.000000224 0.000000448 13 6 0.000049863 0.000013936 -0.000008033 14 1 -0.000024337 0.000017874 -0.000010049 15 6 -0.000017373 0.000029128 -0.000002169 16 1 0.000000988 0.000003469 0.000006882 17 8 0.000056793 -0.000061605 0.000011294 18 16 -0.000033715 0.000033813 0.000013522 19 8 -0.000003761 0.000009061 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061605 RMS 0.000018394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054575 RMS 0.000011624 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 --- -0.07499 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05448 0.07219 0.07903 0.08497 0.08532 Eigenvalues --- 0.08610 0.10138 0.10340 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16089 Eigenvalues --- 0.18495 0.22385 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27046 0.27601 0.27924 0.28068 Eigenvalues --- 0.28526 0.36632 0.37091 0.39170 0.44808 Eigenvalues --- 0.50194 0.53859 0.62506 0.75612 0.76649 Eigenvalues --- 0.81723 Eigenvectors required to have negative eigenvalues: R16 R18 D9 D33 R8 1 -0.76473 0.23253 0.18904 -0.18346 -0.16936 D35 R10 R12 D27 D11 1 -0.16460 0.16225 0.15555 0.15008 0.14108 Angle between quadratic step and forces= 71.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072973 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 -0.00001 0.00000 -0.00003 -0.00003 2.80997 R2 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R3 2.79566 0.00002 0.00000 0.00002 0.00002 2.79568 R4 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R5 2.81137 -0.00001 0.00000 -0.00005 -0.00005 2.81132 R6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R7 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R8 2.66447 0.00001 0.00000 0.00007 0.00007 2.66454 R9 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R10 2.63217 0.00001 0.00000 -0.00002 -0.00002 2.63214 R11 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R12 2.62149 0.00005 0.00000 0.00004 0.00004 2.62153 R13 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R14 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R15 2.06307 -0.00001 0.00000 -0.00003 -0.00003 2.06304 R16 3.62420 -0.00003 0.00000 0.00004 0.00004 3.62425 R17 2.06063 0.00001 0.00000 0.00000 0.00000 2.06064 R18 2.78074 0.00005 0.00000 0.00005 0.00005 2.78079 R19 2.69534 0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A2 2.01148 -0.00001 0.00000 -0.00004 -0.00004 2.01144 A3 2.11884 0.00001 0.00000 0.00003 0.00003 2.11887 A4 2.16634 -0.00001 0.00000 -0.00005 -0.00005 2.16630 A5 2.00996 0.00002 0.00000 0.00011 0.00011 2.01007 A6 2.10682 -0.00001 0.00000 -0.00007 -0.00007 2.10675 A7 2.15561 0.00000 0.00000 0.00001 0.00001 2.15561 A8 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A9 1.97358 0.00000 0.00000 -0.00001 -0.00001 1.97357 A10 2.10178 0.00000 0.00000 -0.00003 -0.00003 2.10176 A11 2.05875 0.00000 0.00000 -0.00003 -0.00003 2.05872 A12 2.11114 0.00000 0.00000 0.00003 0.00003 2.11117 A13 2.08363 0.00000 0.00000 -0.00007 -0.00007 2.08356 A14 2.08923 0.00000 0.00000 0.00006 0.00006 2.08930 A15 2.10314 0.00001 0.00000 -0.00001 -0.00001 2.10313 A16 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A17 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A18 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A19 2.08645 0.00001 0.00000 0.00001 0.00001 2.08647 A20 2.04582 -0.00001 0.00000 -0.00003 -0.00003 2.04579 A21 1.63204 0.00001 0.00000 0.00031 0.00031 1.63235 A22 2.11115 0.00000 0.00000 0.00020 0.00020 2.11134 A23 1.67389 -0.00002 0.00000 -0.00049 -0.00049 1.67340 A24 1.66884 -0.00001 0.00000 -0.00043 -0.00043 1.66841 A25 2.08785 0.00000 0.00000 0.00013 0.00013 2.08798 A26 2.02901 0.00000 0.00000 -0.00002 -0.00002 2.02899 A27 2.10216 0.00000 0.00000 -0.00003 -0.00003 2.10212 A28 2.09559 0.00004 0.00000 0.00023 0.00023 2.09583 A29 2.28103 0.00000 0.00000 0.00006 0.00006 2.28108 D1 0.00837 0.00000 0.00000 0.00115 0.00115 0.00952 D2 3.13752 0.00000 0.00000 0.00096 0.00096 3.13848 D3 -3.11711 0.00000 0.00000 0.00109 0.00109 -3.11602 D4 0.01204 0.00000 0.00000 0.00090 0.00090 0.01294 D5 3.13873 0.00000 0.00000 0.00002 0.00002 3.13875 D6 0.00744 0.00000 0.00000 0.00006 0.00006 0.00750 D7 -0.01993 0.00000 0.00000 0.00008 0.00008 -0.01985 D8 3.13196 0.00000 0.00000 0.00012 0.00012 3.13208 D9 0.47715 0.00000 0.00000 -0.00090 -0.00090 0.47625 D10 -3.03968 0.00000 0.00000 -0.00067 -0.00067 -3.04035 D11 -2.64867 -0.00001 0.00000 -0.00096 -0.00096 -2.64963 D12 0.11768 0.00000 0.00000 -0.00073 -0.00073 0.11695 D13 -3.13333 0.00000 0.00000 -0.00004 -0.00004 -3.13336 D14 0.00614 0.00000 0.00000 -0.00002 -0.00002 0.00612 D15 0.02136 0.00000 0.00000 0.00016 0.00016 0.02153 D16 -3.12236 0.00000 0.00000 0.00018 0.00018 -3.12218 D17 -0.51160 0.00001 0.00000 -0.00035 -0.00035 -0.51195 D18 2.92616 -0.00001 0.00000 -0.00106 -0.00106 2.92510 D19 1.21307 -0.00001 0.00000 -0.00074 -0.00074 1.21234 D20 2.61801 0.00001 0.00000 -0.00053 -0.00053 2.61748 D21 -0.22741 -0.00001 0.00000 -0.00124 -0.00124 -0.22865 D22 -1.94050 -0.00001 0.00000 -0.00092 -0.00092 -1.94142 D23 0.01036 0.00000 0.00000 0.00044 0.00044 0.01080 D24 -3.00336 0.00000 0.00000 0.00052 0.00052 -3.00284 D25 2.99103 0.00000 0.00000 0.00028 0.00028 2.99131 D26 -0.02269 0.00000 0.00000 0.00036 0.00036 -0.02233 D27 0.53216 -0.00001 0.00000 -0.00034 -0.00034 0.53181 D28 -2.91693 0.00001 0.00000 0.00035 0.00035 -2.91657 D29 -1.16838 -0.00001 0.00000 -0.00042 -0.00042 -1.16880 D30 -2.77127 -0.00001 0.00000 -0.00051 -0.00051 -2.77177 D31 0.06284 0.00001 0.00000 0.00019 0.00019 0.06303 D32 1.81139 -0.00001 0.00000 -0.00058 -0.00058 1.81080 D33 -0.49180 0.00000 0.00000 0.00024 0.00024 -0.49156 D34 3.04096 0.00000 0.00000 -0.00001 -0.00001 3.04095 D35 2.77912 0.00000 0.00000 0.00032 0.00032 2.77944 D36 0.02869 0.00000 0.00000 0.00008 0.00008 0.02877 D37 -0.97823 0.00001 0.00000 0.00073 0.00073 -0.97750 D38 1.11965 0.00001 0.00000 0.00072 0.00072 1.12037 D39 -3.03431 0.00001 0.00000 0.00076 0.00076 -3.03355 D40 1.84550 0.00000 0.00000 -0.00055 -0.00055 1.84495 Item Value Threshold Converged? 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 17 15:14:42 2017.