Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10760. 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 08-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2701 0.09826 1.4566 C -0.90225 -1.39286 -0.53556 C 0.21873 -1.28197 1.58593 H 0.74972 -1.78205 2.39648 C -0.39214 -2.05602 0.578 H -0.3271 -3.13825 0.60151 H -1.19376 -1.94294 -1.43237 H 0.82027 0.7009 2.17992 C -1.41952 -0.00559 -0.39019 C -0.77716 0.79974 0.68215 C -2.40498 0.44346 -1.17935 H -2.82553 1.43677 -1.10033 H -2.85987 -0.14817 -1.96089 C -1.11983 2.06689 0.95822 H -1.88371 2.61082 0.42329 H -0.65099 2.65195 1.73563 O 0.96396 -0.79859 -1.05012 S 1.78815 0.1408 -0.27325 O 2.04895 1.52953 -0.46767 Add virtual bond connecting atoms O17 and C2 Dist= 3.83D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4794 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3928 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.025 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.41 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.34 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.4453 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.6284 calculate D2E/DX2 analytically ! ! A3 A(8,1,10) 116.2538 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 120.9738 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 119.5511 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 90.3072 calculate D2E/DX2 analytically ! ! A7 A(7,2,9) 117.2122 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 100.6734 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 94.1062 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.5019 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.708 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.3775 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 117.9557 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 120.9608 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.4209 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.1696 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 120.7071 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.1194 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.2466 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 121.4014 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.3453 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 123.4151 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 123.5075 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.0773 calculate D2E/DX2 analytically ! ! A25 A(10,14,15) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 123.2967 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0094 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 124.7065 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.6943 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.6492 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.2314 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -159.2506 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 28.1672 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,9) -27.3267 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,14) 151.7657 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,9) 174.1604 calculate D2E/DX2 analytically ! ! D8 D(8,1,10,14) -6.7472 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.0954 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.6131 calculate D2E/DX2 analytically ! ! D11 D(9,2,5,3) -30.465 calculate D2E/DX2 analytically ! ! D12 D(9,2,5,6) 158.8265 calculate D2E/DX2 analytically ! ! D13 D(17,2,5,3) 64.4313 calculate D2E/DX2 analytically ! ! D14 D(17,2,5,6) -106.2771 calculate D2E/DX2 analytically ! ! D15 D(5,2,9,10) 29.2908 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,11) -150.0228 calculate D2E/DX2 analytically ! ! D17 D(7,2,9,10) -167.62 calculate D2E/DX2 analytically ! ! D18 D(7,2,9,11) 13.0663 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,10) -63.3962 calculate D2E/DX2 analytically ! ! D20 D(17,2,9,11) 117.2901 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) -66.6121 calculate D2E/DX2 analytically ! ! D22 D(7,2,17,18) 171.7381 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,18) 53.0484 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 1.2928 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 172.0536 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -171.3732 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.6125 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -0.6854 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) -179.758 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,1) 178.6018 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,14) -0.4708 calculate D2E/DX2 analytically ! ! D32 D(2,9,11,12) 178.8981 calculate D2E/DX2 analytically ! ! D33 D(2,9,11,13) -1.2232 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -0.3515 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 179.5272 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,15) -179.4475 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) 1.1443 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) -0.4302 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -179.8384 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -100.8788 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 0.270101 0.098255 1.456600 2 6 0 -0.902248 -1.392859 -0.535558 3 6 0 0.218732 -1.281972 1.585932 4 1 0 0.749720 -1.782051 2.396484 5 6 0 -0.392138 -2.056017 0.578000 6 1 0 -0.327095 -3.138249 0.601514 7 1 0 -1.193758 -1.942941 -1.432369 8 1 0 0.820265 0.700902 2.179925 9 6 0 -1.419517 -0.005587 -0.390187 10 6 0 -0.777158 0.799744 0.682147 11 6 0 -2.404984 0.443455 -1.179351 12 1 0 -2.825533 1.436767 -1.100333 13 1 0 -2.859867 -0.148169 -1.960893 14 6 0 -1.119829 2.066886 0.958219 15 1 0 -1.883713 2.610820 0.423285 16 1 0 -0.650988 2.651945 1.735629 17 8 0 0.963961 -0.798587 -1.050123 18 16 0 1.788146 0.140804 -0.273248 19 8 0 2.048949 1.529528 -0.467666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750730 0.000000 3 C 1.387225 2.402002 0.000000 4 H 2.156146 3.387822 1.090423 0.000000 5 C 2.418964 1.392840 1.410048 2.164667 0.000000 6 H 3.400408 2.161046 2.170892 2.494137 1.084440 7 H 3.828251 1.091713 3.397374 4.296872 2.167248 8 H 1.090442 3.837282 2.155565 2.493377 3.411259 9 C 2.505237 1.487691 2.866717 3.953094 2.489409 10 C 1.479397 2.511167 2.478339 3.454848 2.883480 11 C 3.771403 2.458604 4.184229 5.262284 3.658851 12 H 4.232313 3.467676 4.886216 5.947348 4.575779 13 H 4.640763 2.722702 4.831485 5.889433 4.021884 14 C 2.460853 3.774725 3.660686 4.514215 4.203859 15 H 3.466935 4.232269 4.574478 5.488697 4.901847 16 H 2.729028 4.645628 4.031690 4.696704 4.855102 17 O 2.751259 2.025012 2.781692 3.590571 2.463924 18 S 2.301878 3.107917 2.818493 3.450097 3.210029 19 O 2.985907 4.153856 3.933382 4.567046 4.461890 6 7 8 9 10 6 H 0.000000 7 H 2.513274 0.000000 8 H 4.306611 4.908652 0.000000 9 C 3.462720 2.211436 3.481555 0.000000 10 C 3.964448 3.488131 2.192001 1.486971 0.000000 11 C 4.507517 2.688117 4.664037 1.339986 2.498386 12 H 5.483543 3.767674 4.959177 2.135784 2.789063 13 H 4.682034 2.505287 5.604522 2.135897 3.495980 14 C 5.277224 4.668949 2.668790 2.490614 1.341375 15 H 5.958743 4.965504 3.747675 2.778993 2.138100 16 H 5.909101 5.607476 2.483657 3.488869 2.134571 17 O 3.141457 2.472127 3.564032 2.597178 2.930344 18 S 3.998955 3.818024 2.696027 3.213130 2.815629 19 O 5.345734 4.848076 3.034143 3.793789 3.137122 11 12 13 14 15 11 C 0.000000 12 H 1.081561 0.000000 13 H 1.080623 1.803819 0.000000 14 C 2.975963 2.746655 4.056528 0.000000 15 H 2.745476 2.141690 3.774811 1.079601 0.000000 16 H 4.055988 3.774650 5.136542 1.080033 1.800986 17 O 3.592932 4.399954 3.984245 4.072659 4.680196 18 S 4.300577 4.863088 4.953350 3.699003 4.479808 19 O 4.639350 4.916243 5.398228 3.516114 4.174783 16 17 18 19 16 H 0.000000 17 O 4.719602 0.000000 18 S 4.036185 1.471486 0.000000 19 O 3.661146 2.633738 1.426314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280320 0.100905 1.383631 2 6 0 -1.057015 -1.358121 -0.526681 3 6 0 0.169077 -1.273311 1.537082 4 1 0 0.713956 -1.787661 2.329277 5 6 0 -0.526168 -2.030234 0.571713 6 1 0 -0.512076 -3.113933 0.609227 7 1 0 -1.417530 -1.905417 -1.399799 8 1 0 0.893039 0.685761 2.070350 9 6 0 -1.499495 0.054528 -0.378844 10 6 0 -0.768225 0.842033 0.648853 11 6 0 -2.499216 0.540325 -1.127259 12 1 0 -2.867309 1.553912 -1.044058 13 1 0 -3.019155 -0.038948 -1.876826 14 6 0 -1.035968 2.127970 0.920825 15 1 0 -1.797796 2.701180 0.414282 16 1 0 -0.502618 2.699950 1.665706 17 8 0 0.808550 -0.862426 -1.138747 18 16 0 1.713399 0.046124 -0.416905 19 8 0 2.030857 1.417750 -0.645453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3365042 1.0566566 0.8849448 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 348.0736269159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.118616459604E-01 A.U. after 22 cycles NFock= 21 Conv=0.46D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.40D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.37D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.07D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.19D-06 Max=8.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.28D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.58D-07 Max=1.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.91D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.50D-09 Max=5.37D-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 -- -1.16477 -1.10363 -1.06819 -1.01432 -0.98928 Alpha occ. eigenvalues -- -0.89877 -0.84714 -0.77034 -0.74259 -0.71718 Alpha occ. eigenvalues -- -0.63368 -0.60678 -0.60024 -0.57858 -0.54352 Alpha occ. eigenvalues -- -0.53728 -0.52520 -0.51715 -0.51005 -0.49186 Alpha occ. eigenvalues -- -0.47111 -0.45263 -0.43739 -0.43073 -0.42475 Alpha occ. eigenvalues -- -0.39968 -0.37209 -0.34751 -0.30991 Alpha virt. eigenvalues -- -0.03468 -0.01065 0.02497 0.03014 0.04265 Alpha virt. eigenvalues -- 0.08468 0.10345 0.13514 0.13950 0.15312 Alpha virt. eigenvalues -- 0.16560 0.17326 0.18798 0.19573 0.20772 Alpha virt. eigenvalues -- 0.20975 0.21158 0.21490 0.21900 0.22285 Alpha virt. eigenvalues -- 0.22567 0.22823 0.23913 0.27897 0.28829 Alpha virt. eigenvalues -- 0.29406 0.29997 0.32964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.343313 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.894995 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.007808 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863582 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.307471 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835927 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859064 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833131 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008854 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.922295 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.326207 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838528 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843428 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360828 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840622 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838843 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628758 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.826228 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.620117 Mulliken charges: 1 1 C -0.343313 2 C 0.105005 3 C -0.007808 4 H 0.136418 5 C -0.307471 6 H 0.164073 7 H 0.140936 8 H 0.166869 9 C -0.008854 10 C 0.077705 11 C -0.326207 12 H 0.161472 13 H 0.156572 14 C -0.360828 15 H 0.159378 16 H 0.161157 17 O -0.628758 18 S 1.173772 19 O -0.620117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.176443 2 C 0.245941 3 C 0.128610 5 C -0.143398 9 C -0.008854 10 C 0.077705 11 C -0.008163 14 C -0.040293 17 O -0.628758 18 S 1.173772 19 O -0.620117 APT charges: 1 1 C -0.343313 2 C 0.105005 3 C -0.007808 4 H 0.136418 5 C -0.307471 6 H 0.164073 7 H 0.140936 8 H 0.166869 9 C -0.008854 10 C 0.077705 11 C -0.326207 12 H 0.161472 13 H 0.156572 14 C -0.360828 15 H 0.159378 16 H 0.161157 17 O -0.628758 18 S 1.173772 19 O -0.620117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.176443 2 C 0.245941 3 C 0.128610 5 C -0.143398 9 C -0.008854 10 C 0.077705 11 C -0.008163 14 C -0.040293 17 O -0.628758 18 S 1.173772 19 O -0.620117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7843 Y= -1.1736 Z= 1.7061 Tot= 2.2144 N-N= 3.480736269159D+02 E-N=-6.246193589651D+02 KE=-3.449149848154D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.721 20.233 121.684 20.978 3.809 70.110 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 -0.001387496 -0.001668013 0.007784856 2 6 -0.003354605 -0.003218870 0.011861971 3 6 0.001461307 0.006003137 0.004928852 4 1 0.000193453 -0.000081798 -0.000075357 5 6 -0.005565903 0.001218422 -0.010809042 6 1 0.000662538 -0.000203644 -0.000293053 7 1 0.003248349 0.001561273 -0.000188926 8 1 -0.001093882 0.000437710 0.001890746 9 6 0.005822511 -0.002182062 -0.001472243 10 6 0.001685188 -0.000443023 -0.001888683 11 6 -0.000124457 -0.000071727 -0.000435170 12 1 -0.000126397 -0.000141157 0.000133773 13 1 0.000076291 0.000106943 -0.000036553 14 6 0.000320867 -0.000198812 0.000067909 15 1 -0.000083114 -0.000054723 0.000078635 16 1 0.000039791 0.000075646 -0.000052926 17 8 0.008689924 0.006371094 -0.004420319 18 16 -0.010950261 -0.007509754 -0.006816476 19 8 0.000485897 -0.000000643 -0.000257993 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861971 RMS 0.003894684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014390724 RMS 0.003339677 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 --- -0.05786 0.00179 0.00891 0.01068 0.01236 Eigenvalues --- 0.01687 0.01784 0.01925 0.01948 0.02070 Eigenvalues --- 0.02345 0.02903 0.04077 0.04431 0.04626 Eigenvalues --- 0.05242 0.07235 0.08093 0.08525 0.08578 Eigenvalues --- 0.09094 0.10082 0.10334 0.10673 0.10782 Eigenvalues --- 0.10851 0.13785 0.14685 0.15009 0.15995 Eigenvalues --- 0.18493 0.21108 0.25880 0.26273 0.26830 Eigenvalues --- 0.26920 0.26936 0.27757 0.27920 0.28044 Eigenvalues --- 0.28468 0.36197 0.36922 0.39259 0.44248 Eigenvalues --- 0.50140 0.53511 0.61256 0.75556 0.76362 Eigenvalues --- 0.79524 Eigenvectors required to have negative eigenvalues: R7 R18 D4 D5 D3 1 -0.80171 0.18170 0.17362 -0.17353 0.16400 R9 R4 D11 D6 R1 1 -0.14855 0.14388 -0.14343 -0.14115 0.13975 RFO step: Lambda0=7.714899555D-04 Lambda=-5.37348693D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06670152 RMS(Int)= 0.00147212 Iteration 2 RMS(Cart)= 0.00330593 RMS(Int)= 0.00033677 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00033675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 -0.00291 0.00000 -0.00299 -0.00303 2.61845 R2 2.06064 0.00094 0.00000 0.00019 0.00019 2.06083 R3 2.79566 0.00070 0.00000 0.00140 0.00141 2.79706 R4 2.63209 -0.00526 0.00000 -0.00635 -0.00633 2.62576 R5 2.06304 -0.00150 0.00000 -0.00207 -0.00207 2.06097 R6 2.81133 -0.00301 0.00000 -0.00340 -0.00339 2.80793 R7 3.82672 0.00095 0.00000 -0.14909 -0.14909 3.67763 R8 2.06060 0.00008 0.00000 -0.00005 -0.00005 2.06055 R9 2.66460 0.00871 0.00000 0.00473 0.00472 2.66932 R10 2.04929 0.00024 0.00000 0.00075 0.00075 2.05005 R11 2.80997 0.00314 0.00000 0.00029 0.00030 2.81027 R12 2.53221 0.00029 0.00000 0.00046 0.00046 2.53267 R13 2.53483 -0.00022 0.00000 -0.00009 -0.00009 2.53474 R14 2.04385 -0.00007 0.00000 -0.00012 -0.00012 2.04373 R15 2.04208 -0.00006 0.00000 -0.00005 -0.00005 2.04203 R16 2.04015 -0.00001 0.00000 0.00024 0.00024 2.04039 R17 2.04097 0.00002 0.00000 0.00015 0.00015 2.04112 R18 2.78071 -0.01439 0.00000 -0.01149 -0.01149 2.76921 R19 2.69534 0.00012 0.00000 0.00001 0.00001 2.69535 A1 2.10217 0.00199 0.00000 0.00038 0.00040 2.10257 A2 2.08791 -0.00349 0.00000 -0.00090 -0.00094 2.08697 A3 2.02901 0.00165 0.00000 0.00144 0.00146 2.03047 A4 2.11139 0.00070 0.00000 0.00258 0.00352 2.11491 A5 2.08656 -0.00355 0.00000 0.00228 0.00216 2.08872 A6 1.57616 0.01099 0.00000 0.08331 0.08335 1.65951 A7 2.04574 0.00281 0.00000 0.00276 0.00156 2.04729 A8 1.75708 -0.00810 0.00000 -0.09105 -0.09125 1.66584 A9 1.64246 -0.00327 0.00000 -0.01878 -0.01920 1.62327 A10 2.10315 -0.00005 0.00000 0.00064 0.00065 2.10380 A11 2.08930 0.00002 0.00000 0.00120 0.00119 2.09049 A12 2.08353 0.00010 0.00000 -0.00189 -0.00189 2.08165 A13 2.05872 0.00386 0.00000 0.00217 0.00222 2.06093 A14 2.11116 -0.00191 0.00000 0.00088 0.00084 2.11201 A15 2.10174 -0.00163 0.00000 -0.00309 -0.00310 2.09864 A16 2.01009 0.00226 0.00000 0.00253 0.00253 2.01262 A17 2.10674 -0.00138 0.00000 -0.00091 -0.00092 2.10582 A18 2.16629 -0.00090 0.00000 -0.00168 -0.00168 2.16461 A19 2.01143 0.00230 0.00000 0.00088 0.00088 2.01232 A20 2.11885 -0.00143 0.00000 -0.00104 -0.00104 2.11781 A21 2.15278 -0.00090 0.00000 0.00014 0.00014 2.15292 A22 2.15400 -0.00002 0.00000 0.00030 0.00030 2.15430 A23 2.15561 0.00006 0.00000 -0.00018 -0.00018 2.15543 A24 1.97357 -0.00003 0.00000 -0.00012 -0.00012 1.97345 A25 2.15883 -0.00005 0.00000 -0.00016 -0.00016 2.15867 A26 2.15193 0.00007 0.00000 0.00020 0.00020 2.15214 A27 1.97239 -0.00002 0.00000 -0.00005 -0.00005 1.97234 A28 2.17654 -0.00540 0.00000 -0.08116 -0.08116 2.09538 A29 2.28105 0.00020 0.00000 0.00423 0.00423 2.28528 D1 -0.02878 -0.00050 0.00000 -0.00453 -0.00451 -0.03330 D2 -3.04091 -0.00123 0.00000 -0.00391 -0.00394 -3.04485 D3 -2.77945 -0.00130 0.00000 -0.00755 -0.00751 -2.78696 D4 0.49161 -0.00203 0.00000 -0.00694 -0.00694 0.48467 D5 -0.47694 0.00336 0.00000 0.00372 0.00369 -0.47326 D6 2.64881 0.00108 0.00000 0.00225 0.00224 2.65105 D7 3.03967 0.00245 0.00000 0.00102 0.00101 3.04068 D8 -0.11776 0.00017 0.00000 -0.00045 -0.00044 -0.11820 D9 2.91636 0.00194 0.00000 -0.01810 -0.01791 2.89846 D10 -0.06306 -0.00021 0.00000 -0.01747 -0.01731 -0.08037 D11 -0.53172 0.00229 0.00000 0.01119 0.01114 -0.52057 D12 2.77205 0.00013 0.00000 0.01181 0.01174 2.78379 D13 1.12454 0.00459 0.00000 0.03714 0.03720 1.16174 D14 -1.85489 0.00244 0.00000 0.03777 0.03780 -1.81709 D15 0.51122 -0.00083 0.00000 -0.01383 -0.01384 0.49739 D16 -2.61839 0.00087 0.00000 -0.00835 -0.00838 -2.62677 D17 -2.92552 -0.00081 0.00000 0.01435 0.01444 -2.91108 D18 0.22805 0.00089 0.00000 0.01983 0.01990 0.24795 D19 -1.10647 -0.01129 0.00000 -0.09945 -0.09936 -1.20583 D20 2.04710 -0.00959 0.00000 -0.09397 -0.09390 1.95320 D21 -1.16260 0.00007 0.00000 0.02218 0.02101 -1.14159 D22 2.99740 -0.00212 0.00000 0.01197 0.01417 3.01157 D23 0.92587 -0.00270 0.00000 0.03073 0.02970 0.95557 D24 0.02256 -0.00107 0.00000 -0.00109 -0.00102 0.02154 D25 3.00290 0.00104 0.00000 -0.00133 -0.00124 3.00166 D26 -2.99103 -0.00178 0.00000 -0.00066 -0.00064 -2.99167 D27 -0.01069 0.00033 0.00000 -0.00090 -0.00086 -0.01155 D28 -0.01196 -0.00219 0.00000 0.00654 0.00655 -0.00541 D29 -3.13737 0.00014 0.00000 0.00805 0.00804 -3.12932 D30 3.11719 -0.00395 0.00000 0.00085 0.00090 3.11809 D31 -0.00822 -0.00162 0.00000 0.00236 0.00239 -0.00583 D32 3.12236 -0.00111 0.00000 -0.00318 -0.00317 3.11920 D33 -0.02135 -0.00101 0.00000 -0.00411 -0.00409 -0.02544 D34 -0.00614 0.00073 0.00000 0.00278 0.00276 -0.00338 D35 3.13334 0.00082 0.00000 0.00185 0.00183 3.13518 D36 -3.13195 0.00133 0.00000 0.00048 0.00047 -3.13148 D37 0.01997 0.00129 0.00000 0.00129 0.00128 0.02125 D38 -0.00751 -0.00111 0.00000 -0.00110 -0.00109 -0.00860 D39 -3.13877 -0.00114 0.00000 -0.00029 -0.00028 -3.13905 D40 -1.76067 -0.00109 0.00000 -0.06006 -0.06006 -1.82073 Item Value Threshold Converged? Maximum Force 0.014391 0.000450 NO RMS Force 0.003340 0.000300 NO Maximum Displacement 0.279175 0.001800 NO RMS Displacement 0.065197 0.001200 NO Predicted change in Energy=-2.457888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269995 0.091436 1.500587 2 6 0 -0.872942 -1.393591 -0.518896 3 6 0 0.213424 -1.287718 1.621771 4 1 0 0.729400 -1.793800 2.438238 5 6 0 -0.382343 -2.057968 0.598511 6 1 0 -0.316737 -3.140588 0.620978 7 1 0 -1.134765 -1.935699 -1.428299 8 1 0 0.805733 0.689844 2.238272 9 6 0 -1.379509 -0.003187 -0.384550 10 6 0 -0.758242 0.797552 0.703754 11 6 0 -2.345243 0.453429 -1.193916 12 1 0 -2.760832 1.449357 -1.122842 13 1 0 -2.786824 -0.134134 -1.986044 14 6 0 -1.103722 2.064617 0.976421 15 1 0 -1.854222 2.612269 0.426299 16 1 0 -0.650401 2.646296 1.765596 17 8 0 0.871740 -0.806051 -1.149964 18 16 0 1.657320 0.143656 -0.357290 19 8 0 1.901216 1.536957 -0.540619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.754982 0.000000 3 C 1.385623 2.402885 0.000000 4 H 2.155077 3.387080 1.090398 0.000000 5 C 2.420583 1.389491 1.412545 2.165722 0.000000 6 H 3.400580 2.158861 2.171586 2.492122 1.084839 7 H 3.828969 1.090617 3.397119 4.294806 2.165421 8 H 1.090544 3.841956 2.154450 2.492850 3.413328 9 C 2.506703 1.485894 2.865795 3.952458 2.486539 10 C 1.480141 2.511799 2.476943 3.454942 2.882078 11 C 3.772381 2.456583 4.184072 5.262700 3.656896 12 H 4.232286 3.465721 4.885763 5.948199 4.574013 13 H 4.642372 2.720605 4.832036 5.890042 4.020273 14 C 2.460751 3.774710 3.659167 4.514934 4.202251 15 H 3.467131 4.231219 4.573207 5.489668 4.899715 16 H 2.728492 4.646408 4.030303 4.697951 4.854281 17 O 2.862342 1.946116 2.889273 3.724393 2.489415 18 S 2.319289 2.965042 2.837314 3.525584 3.149751 19 O 2.986124 4.035410 3.937431 4.619598 4.408599 6 7 8 9 10 6 H 0.000000 7 H 2.514054 0.000000 8 H 4.306714 4.909455 0.000000 9 C 3.461771 2.209958 3.483499 0.000000 10 C 3.963676 3.486844 2.193710 1.487131 0.000000 11 C 4.508396 2.688517 4.665239 1.340229 2.497627 12 H 5.484715 3.767757 4.959267 2.136120 2.787771 13 H 4.683659 2.507192 5.606268 2.135993 3.495453 14 C 5.276348 4.667566 2.669885 2.490805 1.341327 15 H 5.957947 4.963987 3.748910 2.779108 2.138072 16 H 5.908427 5.606269 2.484241 3.489195 2.134711 17 O 3.162084 2.319405 3.704349 2.509696 2.943579 18 S 3.954765 3.642323 2.785761 3.040500 2.718150 19 O 5.305474 4.697286 3.104822 3.627611 3.027854 11 12 13 14 15 11 C 0.000000 12 H 1.081498 0.000000 13 H 1.080597 1.803673 0.000000 14 C 2.974502 2.744351 4.055063 0.000000 15 H 2.743500 2.138725 3.772516 1.079725 0.000000 16 H 4.054610 3.772222 5.135162 1.080115 1.801127 17 O 3.455026 4.275884 3.812557 4.082242 4.647622 18 S 4.100783 4.670224 4.741353 3.618319 4.363370 19 O 4.430942 4.699079 5.182617 3.407270 4.024245 16 17 18 19 16 H 0.000000 17 O 4.768239 0.000000 18 S 4.011911 1.465405 0.000000 19 O 3.613864 2.630743 1.426318 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 0.282803 0.071868 1.453604 2 6 0 -0.951274 -1.374251 -0.540315 3 6 0 0.195878 -1.306122 1.569959 4 1 0 0.721605 -1.828901 2.369509 5 6 0 -0.446493 -2.056248 0.560031 6 1 0 -0.406789 -3.140246 0.575693 7 1 0 -1.251214 -1.905028 -1.444615 8 1 0 0.853120 0.653172 2.178939 9 6 0 -1.419795 0.027333 -0.385617 10 6 0 -0.749406 0.806975 0.688764 11 6 0 -2.395990 0.511562 -1.165861 12 1 0 -2.784983 1.516914 -1.078742 13 1 0 -2.873448 -0.060902 -1.948171 14 6 0 -1.056157 2.080612 0.976707 15 1 0 -1.807900 2.649248 0.450073 16 1 0 -0.567192 2.646923 1.755714 17 8 0 0.789220 -0.825996 -1.216674 18 16 0 1.619316 0.100132 -0.441663 19 8 0 1.892074 1.488037 -0.625254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948496 1.1061275 0.9365393 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 349.6276105804 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.009220 -0.000329 -0.013826 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954259653349E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 -0.001637457 -0.000464726 0.001510042 2 6 -0.000418341 -0.000701093 0.001311862 3 6 0.000125690 0.000643801 0.000546680 4 1 0.000044081 -0.000048485 -0.000045367 5 6 -0.000236252 -0.000281241 -0.000709495 6 1 0.000153240 0.000028673 -0.000032075 7 1 -0.000355039 -0.000242003 -0.000123422 8 1 -0.000033179 0.000123561 0.000010554 9 6 -0.000340622 0.000356839 0.000059200 10 6 -0.000055337 0.000043665 0.000137401 11 6 0.000080097 0.000079028 -0.000113358 12 1 0.000002735 0.000002144 -0.000000675 13 1 0.000000403 -0.000004681 0.000001357 14 6 -0.000051006 0.000043395 0.000040094 15 1 -0.000001342 -0.000009374 0.000017092 16 1 0.000000091 -0.000007991 -0.000015374 17 8 0.000562142 -0.000018496 -0.001892381 18 16 0.001853436 0.000616130 -0.000500527 19 8 0.000306662 -0.000159148 -0.000201609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892381 RMS 0.000555772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006313261 RMS 0.001046254 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 --- -0.04833 0.00183 0.00784 0.01068 0.01233 Eigenvalues --- 0.01687 0.01791 0.01927 0.01943 0.02053 Eigenvalues --- 0.02389 0.02888 0.04171 0.04432 0.04677 Eigenvalues --- 0.05240 0.07201 0.08085 0.08525 0.08568 Eigenvalues --- 0.08823 0.10086 0.10335 0.10671 0.10781 Eigenvalues --- 0.10851 0.13771 0.14685 0.15051 0.16006 Eigenvalues --- 0.18525 0.21349 0.25881 0.26161 0.26822 Eigenvalues --- 0.26831 0.26920 0.27619 0.27920 0.28044 Eigenvalues --- 0.28336 0.36227 0.36923 0.39251 0.44316 Eigenvalues --- 0.50172 0.53509 0.61346 0.75570 0.76413 Eigenvalues --- 0.79857 Eigenvectors required to have negative eigenvalues: R7 D4 R18 D3 D5 1 -0.77002 0.18712 0.18160 0.18105 -0.18026 D11 D12 D15 D6 R9 1 -0.16067 -0.15377 0.15253 -0.15157 -0.14504 RFO step: Lambda0=2.683982469D-04 Lambda=-2.56453526D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01532952 RMS(Int)= 0.00018229 Iteration 2 RMS(Cart)= 0.00032253 RMS(Int)= 0.00003140 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61845 -0.00027 0.00000 0.00417 0.00416 2.62261 R2 2.06083 0.00006 0.00000 -0.00036 -0.00036 2.06047 R3 2.79706 -0.00002 0.00000 -0.00071 -0.00074 2.79633 R4 2.62576 0.00004 0.00000 0.00810 0.00811 2.63387 R5 2.06097 0.00031 0.00000 0.00180 0.00180 2.06277 R6 2.80793 0.00075 0.00000 0.00376 0.00378 2.81171 R7 3.67763 0.00341 0.00000 -0.07257 -0.07257 3.60506 R8 2.06055 0.00001 0.00000 0.00002 0.00002 2.06057 R9 2.66932 0.00083 0.00000 -0.00610 -0.00610 2.66323 R10 2.05005 -0.00002 0.00000 -0.00079 -0.00079 2.04926 R11 2.81027 0.00027 0.00000 0.00017 0.00016 2.81043 R12 2.53267 0.00003 0.00000 -0.00058 -0.00058 2.53209 R13 2.53474 0.00005 0.00000 -0.00002 -0.00002 2.53472 R14 2.04373 0.00000 0.00000 0.00015 0.00015 2.04388 R15 2.04203 0.00000 0.00000 0.00007 0.00007 2.04210 R16 2.04039 -0.00001 0.00000 -0.00025 -0.00025 2.04014 R17 2.04112 -0.00002 0.00000 -0.00016 -0.00016 2.04096 R18 2.76921 0.00107 0.00000 0.01207 0.01207 2.78128 R19 2.69535 -0.00008 0.00000 0.00018 0.00018 2.69554 A1 2.10257 0.00017 0.00000 0.00008 0.00009 2.10265 A2 2.08697 -0.00003 0.00000 -0.00134 -0.00140 2.08556 A3 2.03047 -0.00007 0.00000 -0.00161 -0.00160 2.02887 A4 2.11491 0.00033 0.00000 -0.00363 -0.00374 2.11116 A5 2.08872 -0.00084 0.00000 -0.00398 -0.00412 2.08460 A6 1.65951 0.00128 0.00000 0.02088 0.02090 1.68041 A7 2.04729 0.00026 0.00000 0.00064 0.00052 2.04782 A8 1.66584 -0.00230 0.00000 -0.00357 -0.00355 1.66229 A9 1.62327 0.00192 0.00000 0.00810 0.00813 1.63140 A10 2.10380 0.00007 0.00000 -0.00079 -0.00078 2.10302 A11 2.09049 0.00007 0.00000 -0.00171 -0.00173 2.08875 A12 2.08165 -0.00008 0.00000 0.00250 0.00251 2.08415 A13 2.06093 0.00043 0.00000 -0.00225 -0.00225 2.05869 A14 2.11201 -0.00029 0.00000 -0.00149 -0.00150 2.11051 A15 2.09864 -0.00005 0.00000 0.00352 0.00351 2.10215 A16 2.01262 0.00040 0.00000 -0.00323 -0.00322 2.00940 A17 2.10582 -0.00017 0.00000 0.00121 0.00119 2.10701 A18 2.16461 -0.00024 0.00000 0.00213 0.00211 2.16672 A19 2.01232 0.00010 0.00000 -0.00099 -0.00102 2.01130 A20 2.11781 -0.00006 0.00000 0.00112 0.00113 2.11895 A21 2.15292 -0.00005 0.00000 -0.00012 -0.00011 2.15281 A22 2.15430 0.00000 0.00000 -0.00033 -0.00033 2.15397 A23 2.15543 0.00000 0.00000 0.00016 0.00016 2.15559 A24 1.97345 0.00000 0.00000 0.00017 0.00017 1.97362 A25 2.15867 0.00000 0.00000 0.00017 0.00017 2.15883 A26 2.15214 -0.00001 0.00000 -0.00024 -0.00024 2.15189 A27 1.97234 0.00000 0.00000 0.00009 0.00009 1.97242 A28 2.09538 0.00631 0.00000 0.00237 0.00237 2.09774 A29 2.28528 0.00001 0.00000 -0.00394 -0.00394 2.28134 D1 -0.03330 0.00026 0.00000 0.00395 0.00394 -0.02935 D2 -3.04485 -0.00027 0.00000 0.00383 0.00383 -3.04103 D3 -2.78696 0.00005 0.00000 0.01276 0.01277 -2.77420 D4 0.48467 -0.00048 0.00000 0.01264 0.01265 0.49732 D5 -0.47326 0.00047 0.00000 -0.01260 -0.01260 -0.48585 D6 2.65105 0.00009 0.00000 -0.01188 -0.01189 2.63916 D7 3.04068 0.00022 0.00000 -0.00451 -0.00450 3.03617 D8 -0.11820 -0.00017 0.00000 -0.00379 -0.00379 -0.12199 D9 2.89846 0.00096 0.00000 0.01138 0.01133 2.90979 D10 -0.08037 0.00032 0.00000 0.01264 0.01260 -0.06777 D11 -0.52057 -0.00003 0.00000 -0.01780 -0.01778 -0.53835 D12 2.78379 -0.00068 0.00000 -0.01654 -0.01651 2.76728 D13 1.16174 0.00282 0.00000 0.00318 0.00317 1.16490 D14 -1.81709 0.00217 0.00000 0.00444 0.00444 -1.81265 D15 0.49739 0.00002 0.00000 0.01674 0.01672 0.51410 D16 -2.62677 0.00044 0.00000 0.01063 0.01061 -2.61616 D17 -2.91108 -0.00091 0.00000 -0.01196 -0.01199 -2.92307 D18 0.24795 -0.00049 0.00000 -0.01807 -0.01809 0.22986 D19 -1.20583 -0.00246 0.00000 -0.01164 -0.01164 -1.21747 D20 1.95320 -0.00205 0.00000 -0.01775 -0.01774 1.93546 D21 -1.14159 0.00032 0.00000 0.03451 0.03442 -1.10717 D22 3.01157 0.00015 0.00000 0.03527 0.03525 3.04682 D23 0.95557 -0.00013 0.00000 0.03392 0.03402 0.98959 D24 0.02154 0.00044 0.00000 0.00308 0.00309 0.02463 D25 3.00166 0.00106 0.00000 0.00135 0.00134 3.00301 D26 -2.99167 -0.00010 0.00000 0.00321 0.00322 -2.98845 D27 -0.01155 0.00052 0.00000 0.00147 0.00147 -0.01008 D28 -0.00541 -0.00037 0.00000 -0.00216 -0.00219 -0.00759 D29 -3.12932 0.00002 0.00000 -0.00291 -0.00293 -3.13225 D30 3.11809 -0.00081 0.00000 0.00416 0.00414 3.12223 D31 -0.00583 -0.00041 0.00000 0.00341 0.00340 -0.00243 D32 3.11920 -0.00022 0.00000 0.00367 0.00368 3.12288 D33 -0.02544 -0.00022 0.00000 0.00455 0.00455 -0.02088 D34 -0.00338 0.00023 0.00000 -0.00293 -0.00294 -0.00632 D35 3.13518 0.00023 0.00000 -0.00206 -0.00207 3.13311 D36 -3.13148 0.00022 0.00000 0.00031 0.00031 -3.13117 D37 0.02125 0.00021 0.00000 -0.00084 -0.00083 0.02042 D38 -0.00860 -0.00020 0.00000 0.00108 0.00108 -0.00752 D39 -3.13905 -0.00020 0.00000 -0.00007 -0.00007 -3.13912 D40 -1.82073 -0.00080 0.00000 -0.03814 -0.03814 -1.85887 Item Value Threshold Converged? Maximum Force 0.006313 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.074369 0.001800 NO RMS Displacement 0.015486 0.001200 NO Predicted change in Energy= 5.578401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271855 0.097443 1.497838 2 6 0 -0.857193 -1.385335 -0.524427 3 6 0 0.213826 -1.283476 1.623347 4 1 0 0.725507 -1.786447 2.444439 5 6 0 -0.376190 -2.052894 0.600577 6 1 0 -0.315207 -3.135374 0.622592 7 1 0 -1.124025 -1.932282 -1.430616 8 1 0 0.807006 0.697608 2.234241 9 6 0 -1.378908 0.001070 -0.384696 10 6 0 -0.761768 0.801133 0.706567 11 6 0 -2.345427 0.453673 -1.194873 12 1 0 -2.767979 1.446559 -1.121153 13 1 0 -2.781428 -0.134329 -1.989812 14 6 0 -1.115151 2.064787 0.984831 15 1 0 -1.870166 2.609664 0.438400 16 1 0 -0.664847 2.645779 1.776123 17 8 0 0.843212 -0.804840 -1.165540 18 16 0 1.659358 0.121632 -0.364465 19 8 0 1.940570 1.508304 -0.545364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750079 0.000000 3 C 1.387825 2.402164 0.000000 4 H 2.156593 3.388214 1.090407 0.000000 5 C 2.418468 1.393784 1.409319 2.164383 0.000000 6 H 3.400265 2.161490 2.170464 2.494357 1.084421 7 H 3.826762 1.091572 3.396688 4.296287 2.167845 8 H 1.090355 3.836464 2.156327 2.494264 3.410875 9 C 2.505641 1.487895 2.866897 3.953199 2.488971 10 C 1.479752 2.510995 2.477472 3.453658 2.881905 11 C 3.771970 2.458920 4.184475 5.262448 3.658471 12 H 4.233181 3.467969 4.886363 5.947287 4.575061 13 H 4.641115 2.723059 4.831874 5.889878 4.021962 14 C 2.461180 3.774619 3.658518 4.511151 4.201073 15 H 3.467263 4.232395 4.572052 5.485207 4.898746 16 H 2.729262 4.645364 4.029200 4.693011 4.852088 17 O 2.869520 1.907716 2.898813 3.742907 2.482690 18 S 2.322482 2.937613 2.831129 3.521758 3.131026 19 O 2.991624 4.025055 3.934335 4.612015 4.400306 6 7 8 9 10 6 H 0.000000 7 H 2.513420 0.000000 8 H 4.306800 4.906769 0.000000 9 C 3.461701 2.212864 3.481697 0.000000 10 C 3.962646 3.488602 2.192158 1.487218 0.000000 11 C 4.506244 2.690758 4.664350 1.339924 2.498836 12 H 5.481866 3.770268 4.959851 2.135726 2.789628 13 H 4.681151 2.508450 5.604605 2.135835 3.496366 14 C 5.273785 4.670228 2.669250 2.490803 1.341317 15 H 5.954602 4.967819 3.748100 2.779133 2.138046 16 H 5.905473 5.608267 2.484269 3.489055 2.134493 17 O 3.157648 2.282853 3.717145 2.489383 2.942770 18 S 3.934626 3.619733 2.794910 3.040724 2.733255 19 O 5.293052 4.691807 3.109405 3.649178 3.061054 11 12 13 14 15 11 C 0.000000 12 H 1.081577 0.000000 13 H 1.080634 1.803872 0.000000 14 C 2.976639 2.747584 4.057227 0.000000 15 H 2.746225 2.142683 3.775726 1.079595 0.000000 16 H 4.056661 3.775646 5.137235 1.080031 1.801000 17 O 3.428139 4.255758 3.777171 4.085835 4.646921 18 S 4.103430 4.682876 4.735805 3.646142 4.392315 19 O 4.461377 4.744027 5.204031 3.462457 4.086869 16 17 18 19 16 H 0.000000 17 O 4.778535 0.000000 18 S 4.044176 1.471790 0.000000 19 O 3.670334 2.634283 1.426416 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 0.270569 0.109928 1.453979 2 6 0 -0.889091 -1.398641 -0.531555 3 6 0 0.225873 -1.270262 1.592302 4 1 0 0.758523 -1.762286 2.406663 5 6 0 -0.379469 -2.052866 0.588672 6 1 0 -0.309661 -3.134626 0.618512 7 1 0 -1.170610 -1.955345 -1.427298 8 1 0 0.816371 0.720419 2.173893 9 6 0 -1.418479 -0.015072 -0.392567 10 6 0 -0.784822 0.798968 0.678710 11 6 0 -2.405236 0.423241 -1.186033 12 1 0 -2.833823 1.413499 -1.111810 13 1 0 -2.853232 -0.174839 -1.966654 14 6 0 -1.142068 2.062254 0.953692 15 1 0 -1.912560 2.596698 0.418681 16 1 0 -0.679794 2.653402 1.730425 17 8 0 0.792964 -0.810825 -1.213129 18 16 0 1.618519 0.128631 -0.437212 19 8 0 1.885138 1.515786 -0.635649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2968931 1.0996767 0.9371681 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 349.5846932543 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.007013 0.002573 -0.013974 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953768796683E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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 0.000175661 0.000422465 -0.000659225 2 6 0.000826205 0.000728876 -0.000732121 3 6 -0.000276874 -0.000742058 -0.000278475 4 1 -0.000038906 -0.000003202 0.000030382 5 6 0.000552241 -0.000219572 0.000718718 6 1 -0.000072205 0.000004546 0.000033079 7 1 -0.000450232 -0.000111419 0.000012168 8 1 0.000017735 -0.000019164 0.000010790 9 6 -0.000351256 0.000156532 0.000151390 10 6 0.000072053 -0.000024053 -0.000014580 11 6 0.000006084 0.000014785 0.000040231 12 1 0.000012121 0.000003722 -0.000012209 13 1 -0.000007918 -0.000001895 0.000011919 14 6 0.000045247 -0.000009176 -0.000063337 15 1 0.000010545 0.000000367 0.000002915 16 1 -0.000009049 -0.000007154 0.000000646 17 8 -0.000807759 -0.001172503 -0.000205004 18 16 0.000439962 0.000970382 0.000871814 19 8 -0.000143655 0.000008520 0.000080899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172503 RMS 0.000383213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586033 RMS 0.000320183 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 --- -0.06363 0.00186 0.01038 0.01132 0.01374 Eigenvalues --- 0.01681 0.01797 0.01927 0.01941 0.02095 Eigenvalues --- 0.02482 0.02901 0.04166 0.04432 0.04674 Eigenvalues --- 0.05252 0.07173 0.08079 0.08525 0.08575 Eigenvalues --- 0.08939 0.10089 0.10337 0.10672 0.10782 Eigenvalues --- 0.10851 0.13772 0.14686 0.15053 0.16007 Eigenvalues --- 0.18519 0.21345 0.25885 0.26306 0.26830 Eigenvalues --- 0.26920 0.27002 0.27758 0.27920 0.28044 Eigenvalues --- 0.28514 0.36245 0.36924 0.39272 0.44312 Eigenvalues --- 0.50171 0.53508 0.61350 0.75572 0.76423 Eigenvalues --- 0.79958 Eigenvectors required to have negative eigenvalues: R7 R18 D4 D3 D5 1 -0.77900 0.19993 0.17968 0.17195 -0.17081 D11 R9 R4 D15 D12 1 -0.15354 -0.15345 0.15077 0.14808 -0.14773 RFO step: Lambda0=3.408298328D-05 Lambda=-3.79301137D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564094 RMS(Int)= 0.00002178 Iteration 2 RMS(Cart)= 0.00004105 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62261 0.00048 0.00000 -0.00109 -0.00109 2.62152 R2 2.06047 0.00001 0.00000 0.00017 0.00017 2.06064 R3 2.79633 -0.00010 0.00000 -0.00047 -0.00047 2.79586 R4 2.63387 0.00048 0.00000 -0.00187 -0.00187 2.63200 R5 2.06277 0.00016 0.00000 0.00035 0.00035 2.06312 R6 2.81171 0.00012 0.00000 -0.00048 -0.00048 2.81124 R7 3.60506 -0.00077 0.00000 0.02130 0.02130 3.62636 R8 2.06057 0.00001 0.00000 0.00001 0.00001 2.06058 R9 2.66323 -0.00067 0.00000 0.00139 0.00139 2.66462 R10 2.04926 -0.00001 0.00000 0.00006 0.00006 2.04932 R11 2.81043 -0.00025 0.00000 -0.00044 -0.00044 2.81000 R12 2.53209 -0.00003 0.00000 0.00013 0.00013 2.53222 R13 2.53472 -0.00004 0.00000 0.00007 0.00007 2.53479 R14 2.04388 0.00000 0.00000 -0.00003 -0.00003 2.04385 R15 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 R16 2.04014 -0.00001 0.00000 0.00002 0.00002 2.04016 R17 2.04096 -0.00001 0.00000 0.00001 0.00001 2.04097 R18 2.78128 0.00130 0.00000 -0.00064 -0.00064 2.78064 R19 2.69554 -0.00003 0.00000 -0.00017 -0.00017 2.69536 A1 2.10265 -0.00014 0.00000 -0.00043 -0.00043 2.10222 A2 2.08556 0.00022 0.00000 0.00204 0.00203 2.08760 A3 2.02887 -0.00010 0.00000 0.00014 0.00014 2.02901 A4 2.11116 -0.00016 0.00000 -0.00025 -0.00024 2.11092 A5 2.08460 0.00034 0.00000 0.00221 0.00220 2.08680 A6 1.68041 -0.00041 0.00000 -0.00739 -0.00738 1.67303 A7 2.04782 -0.00018 0.00000 -0.00182 -0.00182 2.04600 A8 1.66229 0.00075 0.00000 0.00687 0.00687 1.66915 A9 1.63140 -0.00035 0.00000 0.00020 0.00021 1.63161 A10 2.10302 0.00003 0.00000 0.00021 0.00021 2.10323 A11 2.08875 -0.00007 0.00000 0.00036 0.00036 2.08911 A12 2.08415 0.00003 0.00000 -0.00053 -0.00052 2.08363 A13 2.05869 -0.00025 0.00000 0.00010 0.00009 2.05878 A14 2.11051 0.00015 0.00000 0.00067 0.00067 2.11118 A15 2.10215 0.00009 0.00000 -0.00049 -0.00048 2.10166 A16 2.00940 -0.00023 0.00000 0.00061 0.00060 2.01000 A17 2.10701 0.00015 0.00000 -0.00018 -0.00017 2.10683 A18 2.16672 0.00008 0.00000 -0.00043 -0.00043 2.16629 A19 2.01130 -0.00006 0.00000 0.00009 0.00009 2.01139 A20 2.11895 0.00004 0.00000 -0.00014 -0.00014 2.11881 A21 2.15281 0.00002 0.00000 0.00006 0.00006 2.15287 A22 2.15397 0.00000 0.00000 0.00004 0.00004 2.15402 A23 2.15559 0.00000 0.00000 0.00000 0.00000 2.15559 A24 1.97362 0.00000 0.00000 -0.00004 -0.00004 1.97358 A25 2.15883 0.00001 0.00000 -0.00002 -0.00002 2.15881 A26 2.15189 0.00000 0.00000 0.00006 0.00006 2.15195 A27 1.97242 0.00000 0.00000 -0.00004 -0.00004 1.97239 A28 2.09774 -0.00159 0.00000 -0.00221 -0.00221 2.09553 A29 2.28134 -0.00004 0.00000 -0.00023 -0.00023 2.28110 D1 -0.02935 -0.00003 0.00000 0.00081 0.00081 -0.02854 D2 -3.04103 0.00010 0.00000 0.00045 0.00045 -3.04058 D3 -2.77420 0.00004 0.00000 -0.00427 -0.00427 -2.77847 D4 0.49732 0.00017 0.00000 -0.00463 -0.00463 0.49268 D5 -0.48585 -0.00012 0.00000 0.00687 0.00687 -0.47898 D6 2.63916 -0.00003 0.00000 0.00751 0.00752 2.64668 D7 3.03617 -0.00004 0.00000 0.00215 0.00215 3.03833 D8 -0.12199 0.00006 0.00000 0.00280 0.00280 -0.11920 D9 2.90979 0.00000 0.00000 0.00666 0.00666 2.91645 D10 -0.06777 0.00008 0.00000 0.00479 0.00479 -0.06298 D11 -0.53835 -0.00002 0.00000 0.00687 0.00687 -0.53148 D12 2.76728 0.00006 0.00000 0.00500 0.00500 2.77228 D13 1.16490 -0.00061 0.00000 0.00321 0.00320 1.16811 D14 -1.81265 -0.00053 0.00000 0.00134 0.00133 -1.81132 D15 0.51410 0.00009 0.00000 -0.00412 -0.00413 0.50997 D16 -2.61616 -0.00005 0.00000 -0.00433 -0.00433 -2.62049 D17 -2.92307 0.00007 0.00000 -0.00368 -0.00368 -2.92675 D18 0.22986 -0.00007 0.00000 -0.00388 -0.00388 0.22598 D19 -1.21747 0.00072 0.00000 0.00397 0.00397 -1.21350 D20 1.93546 0.00057 0.00000 0.00377 0.00377 1.93922 D21 -1.10717 -0.00025 0.00000 -0.01260 -0.01261 -1.11978 D22 3.04682 -0.00015 0.00000 -0.01232 -0.01231 3.03451 D23 0.98959 -0.00001 0.00000 -0.01131 -0.01132 0.97827 D24 0.02463 -0.00013 0.00000 -0.00230 -0.00230 0.02233 D25 3.00301 -0.00020 0.00000 -0.00032 -0.00033 3.00268 D26 -2.98845 0.00000 0.00000 -0.00271 -0.00271 -2.99117 D27 -0.01008 -0.00007 0.00000 -0.00074 -0.00074 -0.01082 D28 -0.00759 0.00002 0.00000 -0.00233 -0.00233 -0.00992 D29 -3.13225 -0.00008 0.00000 -0.00298 -0.00298 -3.13523 D30 3.12223 0.00017 0.00000 -0.00211 -0.00211 3.12011 D31 -0.00243 0.00008 0.00000 -0.00277 -0.00277 -0.00520 D32 3.12288 0.00009 0.00000 0.00005 0.00005 3.12293 D33 -0.02088 0.00009 0.00000 0.00014 0.00014 -0.02074 D34 -0.00632 -0.00006 0.00000 -0.00018 -0.00018 -0.00650 D35 3.13311 -0.00007 0.00000 -0.00009 -0.00009 3.13302 D36 -3.13117 -0.00005 0.00000 -0.00045 -0.00045 -3.13162 D37 0.02042 -0.00006 0.00000 -0.00026 -0.00026 0.02017 D38 -0.00752 0.00005 0.00000 0.00024 0.00024 -0.00728 D39 -3.13912 0.00004 0.00000 0.00044 0.00044 -3.13868 D40 -1.85887 0.00033 0.00000 0.01250 0.01250 -1.84637 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.023319 0.001800 NO RMS Displacement 0.005628 0.001200 NO Predicted change in Energy=-1.934935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268861 0.095150 1.500123 2 6 0 -0.860592 -1.387107 -0.522971 3 6 0 0.213652 -1.285540 1.623041 4 1 0 0.726310 -1.789193 2.443111 5 6 0 -0.375453 -2.055051 0.598800 6 1 0 -0.311598 -3.137427 0.619409 7 1 0 -1.132647 -1.933864 -1.427945 8 1 0 0.803621 0.694636 2.237495 9 6 0 -1.379849 0.000008 -0.383822 10 6 0 -0.761616 0.800190 0.706418 11 6 0 -2.345777 0.453691 -1.194214 12 1 0 -2.766740 1.447278 -1.121099 13 1 0 -2.782864 -0.134119 -1.988683 14 6 0 -1.110963 2.065710 0.981463 15 1 0 -1.863437 2.611970 0.432888 16 1 0 -0.659514 2.647002 1.771889 17 8 0 0.853328 -0.806524 -1.161648 18 16 0 1.660092 0.128489 -0.361617 19 8 0 1.928230 1.517376 -0.544633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750575 0.000000 3 C 1.387250 2.402017 0.000000 4 H 2.156208 3.387856 1.090412 0.000000 5 C 2.418861 1.392795 1.410057 2.164727 0.000000 6 H 3.400316 2.161029 2.170864 2.494168 1.084454 7 H 3.828147 1.091758 3.397258 4.296711 2.166962 8 H 1.090444 3.837112 2.155624 2.493524 3.411204 9 C 2.505303 1.487642 2.866946 3.953314 2.489503 10 C 1.479503 2.511068 2.478228 3.454696 2.883245 11 C 3.771516 2.458635 4.184797 5.262925 3.659353 12 H 4.232484 3.467693 4.886853 5.948086 4.576310 13 H 4.640836 2.722760 4.832125 5.890193 4.022521 14 C 2.460900 3.774646 3.660205 4.513564 4.203341 15 H 3.466997 4.232256 4.573986 5.487989 4.901297 16 H 2.729044 4.645519 4.031062 4.695835 4.854496 17 O 2.870478 1.918985 2.897091 3.738456 2.483526 18 S 2.324374 2.945660 2.833819 3.523627 3.135872 19 O 2.992869 4.026664 3.936359 4.615693 4.401890 6 7 8 9 10 6 H 0.000000 7 H 2.512836 0.000000 8 H 4.306579 4.908523 0.000000 9 C 3.462821 2.211597 3.481573 0.000000 10 C 3.964204 3.488298 2.192100 1.486986 0.000000 11 C 4.508131 2.688259 4.664053 1.339993 2.498405 12 H 5.484214 3.767829 4.959243 2.135798 2.789097 13 H 4.682858 2.505340 5.604489 2.135889 3.495991 14 C 5.276618 4.669294 2.668912 2.490668 1.341355 15 H 5.958067 4.966021 3.747795 2.779068 2.138078 16 H 5.908373 5.607773 2.483804 3.488918 2.134565 17 O 3.156315 2.299110 3.716198 2.498516 2.946055 18 S 3.939058 3.631770 2.794539 3.042735 2.730668 19 O 5.295188 4.696836 3.111573 3.643028 3.052009 11 12 13 14 15 11 C 0.000000 12 H 1.081558 0.000000 13 H 1.080624 1.803823 0.000000 14 C 2.976061 2.746783 4.056633 0.000000 15 H 2.745593 2.141808 3.774966 1.079607 0.000000 16 H 4.056089 3.774800 5.136648 1.080037 1.800994 17 O 3.438528 4.264522 3.789196 4.086696 4.648597 18 S 4.104383 4.681117 4.738794 3.638053 4.383397 19 O 4.452024 4.730747 5.196839 3.444754 4.065762 16 17 18 19 16 H 0.000000 17 O 4.777150 0.000000 18 S 4.034268 1.471451 0.000000 19 O 3.652225 2.633749 1.426324 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 0.270925 0.098837 1.455480 2 6 0 -0.902874 -1.393304 -0.534839 3 6 0 0.219564 -1.281319 1.585839 4 1 0 0.751027 -1.780918 2.396362 5 6 0 -0.391973 -2.055845 0.578668 6 1 0 -0.326842 -3.138075 0.602706 7 1 0 -1.194915 -1.944330 -1.430952 8 1 0 0.821771 0.702006 2.177854 9 6 0 -1.419909 -0.005917 -0.390232 10 6 0 -0.777781 0.799597 0.682123 11 6 0 -2.404269 0.443457 -1.180599 12 1 0 -2.824227 1.437085 -1.102458 13 1 0 -2.858768 -0.148231 -1.962318 14 6 0 -1.121782 2.066118 0.959293 15 1 0 -1.886890 2.609394 0.425427 16 1 0 -0.653012 2.651278 1.736674 17 8 0 0.795715 -0.814483 -1.214742 18 16 0 1.619657 0.124672 -0.437392 19 8 0 1.882527 1.512894 -0.632687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955166 1.1013407 0.9365108 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 349.5498186059 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002116 -0.000553 0.002789 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953582350678E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.000034929 0.000050894 0.000052245 2 6 -0.000036198 -0.000027735 -0.000005232 3 6 -0.000022575 -0.000066858 -0.000009873 4 1 0.000003604 -0.000002210 -0.000001901 5 6 0.000025500 0.000011253 0.000040283 6 1 -0.000004314 -0.000000213 0.000001234 7 1 0.000024982 0.000050857 -0.000005232 8 1 -0.000022920 0.000008248 0.000038109 9 6 0.000058035 0.000001185 -0.000027922 10 6 0.000020430 -0.000005353 -0.000013928 11 6 -0.000013700 -0.000009242 0.000019348 12 1 -0.000001008 0.000001031 0.000001188 13 1 -0.000000066 -0.000000324 -0.000001518 14 6 0.000002887 0.000001697 -0.000004157 15 1 0.000001632 0.000000452 0.000000026 16 1 -0.000000201 -0.000000069 -0.000000366 17 8 -0.000043584 -0.000041885 -0.000006116 18 16 0.000058876 0.000008641 -0.000082510 19 8 -0.000016452 0.000019633 0.000006322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082510 RMS 0.000027034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198111 RMS 0.000039802 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 --- -0.06706 0.00181 0.01069 0.01127 0.01293 Eigenvalues --- 0.01678 0.01811 0.01927 0.01938 0.02103 Eigenvalues --- 0.02446 0.02895 0.04193 0.04432 0.04694 Eigenvalues --- 0.05248 0.07211 0.08073 0.08525 0.08573 Eigenvalues --- 0.08881 0.10090 0.10335 0.10672 0.10782 Eigenvalues --- 0.10851 0.13772 0.14685 0.15054 0.16005 Eigenvalues --- 0.18525 0.21408 0.25886 0.26290 0.26830 Eigenvalues --- 0.26919 0.26976 0.27709 0.27920 0.28044 Eigenvalues --- 0.28451 0.36208 0.36921 0.39253 0.44291 Eigenvalues --- 0.50167 0.53508 0.61361 0.75573 0.76431 Eigenvalues --- 0.80023 Eigenvectors required to have negative eigenvalues: R7 R18 D4 D3 D5 1 0.76062 -0.20258 -0.18648 -0.17813 0.17685 D11 D15 D12 R9 R4 1 0.16225 -0.15698 0.15637 0.15528 -0.15289 RFO step: Lambda0=4.626562406D-08 Lambda=-8.79680437D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00252607 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00005 0.00000 -0.00002 -0.00002 2.62150 R2 2.06064 0.00002 0.00000 -0.00002 -0.00002 2.06062 R3 2.79586 0.00000 0.00000 -0.00012 -0.00012 2.79573 R4 2.63200 0.00005 0.00000 0.00009 0.00009 2.63209 R5 2.06312 -0.00003 0.00000 -0.00014 -0.00014 2.06298 R6 2.81124 -0.00001 0.00000 0.00005 0.00005 2.81129 R7 3.62636 0.00002 0.00000 -0.00204 -0.00204 3.62432 R8 2.06058 0.00000 0.00000 0.00002 0.00002 2.06060 R9 2.66462 -0.00001 0.00000 -0.00004 -0.00004 2.66458 R10 2.04932 0.00000 0.00000 -0.00002 -0.00002 2.04930 R11 2.81000 0.00002 0.00000 -0.00002 -0.00002 2.80997 R12 2.53222 0.00000 0.00000 -0.00001 -0.00001 2.53221 R13 2.53479 0.00000 0.00000 0.00003 0.00003 2.53482 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04016 0.00000 0.00000 -0.00001 -0.00001 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04098 R18 2.78064 0.00000 0.00000 0.00001 0.00001 2.78065 R19 2.69536 0.00002 0.00000 -0.00002 -0.00002 2.69534 A1 2.10222 0.00001 0.00000 -0.00009 -0.00009 2.10213 A2 2.08760 -0.00002 0.00000 0.00040 0.00040 2.08799 A3 2.02901 0.00001 0.00000 0.00000 0.00000 2.02902 A4 2.11092 0.00003 0.00000 0.00052 0.00052 2.11145 A5 2.08680 -0.00005 0.00000 -0.00039 -0.00039 2.08641 A6 1.67303 0.00012 0.00000 0.00024 0.00024 1.67327 A7 2.04600 0.00001 0.00000 -0.00015 -0.00015 2.04585 A8 1.66915 -0.00011 0.00000 -0.00096 -0.00096 1.66819 A9 1.63161 0.00000 0.00000 0.00078 0.00078 1.63239 A10 2.10323 0.00000 0.00000 -0.00010 -0.00010 2.10314 A11 2.08911 0.00000 0.00000 0.00019 0.00019 2.08930 A12 2.08363 0.00000 0.00000 -0.00009 -0.00009 2.08354 A13 2.05878 0.00004 0.00000 -0.00006 -0.00006 2.05872 A14 2.11118 -0.00002 0.00000 0.00001 0.00001 2.11119 A15 2.10166 -0.00001 0.00000 0.00005 0.00005 2.10171 A16 2.01000 0.00003 0.00000 0.00015 0.00015 2.01015 A17 2.10683 -0.00001 0.00000 -0.00010 -0.00010 2.10673 A18 2.16629 -0.00002 0.00000 -0.00006 -0.00006 2.16624 A19 2.01139 0.00002 0.00000 -0.00004 -0.00004 2.01135 A20 2.11881 -0.00001 0.00000 0.00009 0.00009 2.11890 A21 2.15287 -0.00001 0.00000 -0.00005 -0.00005 2.15282 A22 2.15402 0.00000 0.00000 -0.00001 -0.00001 2.15401 A23 2.15559 0.00000 0.00000 0.00003 0.00003 2.15561 A24 1.97358 0.00000 0.00000 -0.00002 -0.00002 1.97357 A25 2.15881 0.00000 0.00000 0.00002 0.00002 2.15883 A26 2.15195 0.00000 0.00000 -0.00002 -0.00002 2.15193 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97239 A28 2.09553 0.00020 0.00000 0.00042 0.00042 2.09595 A29 2.28110 -0.00001 0.00000 0.00007 0.00007 2.28117 D1 -0.02854 -0.00001 0.00000 -0.00004 -0.00004 -0.02858 D2 -3.04058 -0.00003 0.00000 -0.00006 -0.00006 -3.04064 D3 -2.77847 -0.00001 0.00000 -0.00094 -0.00095 -2.77941 D4 0.49268 -0.00002 0.00000 -0.00097 -0.00097 0.49172 D5 -0.47898 0.00004 0.00000 0.00289 0.00289 -0.47609 D6 2.64668 0.00001 0.00000 0.00329 0.00329 2.64997 D7 3.03833 0.00004 0.00000 0.00204 0.00204 3.04037 D8 -0.11920 0.00001 0.00000 0.00244 0.00244 -0.11676 D9 2.91645 0.00003 0.00000 -0.00021 -0.00021 2.91624 D10 -0.06298 0.00000 0.00000 -0.00019 -0.00019 -0.06317 D11 -0.53148 0.00002 0.00000 -0.00031 -0.00031 -0.53178 D12 2.77228 -0.00001 0.00000 -0.00029 -0.00029 2.77199 D13 1.16811 0.00008 0.00000 0.00067 0.00067 1.16878 D14 -1.81132 0.00005 0.00000 0.00069 0.00069 -1.81063 D15 0.50997 0.00000 0.00000 0.00226 0.00226 0.51223 D16 -2.62049 0.00002 0.00000 0.00325 0.00325 -2.61724 D17 -2.92675 -0.00001 0.00000 0.00228 0.00228 -2.92446 D18 0.22598 0.00001 0.00000 0.00327 0.00327 0.22925 D19 -1.21350 -0.00013 0.00000 0.00158 0.00158 -1.21192 D20 1.93922 -0.00011 0.00000 0.00257 0.00257 1.94179 D21 -1.11978 -0.00001 0.00000 -0.00075 -0.00075 -1.12053 D22 3.03451 -0.00004 0.00000 -0.00116 -0.00116 3.03336 D23 0.97827 -0.00004 0.00000 -0.00100 -0.00100 0.97727 D24 0.02233 0.00000 0.00000 -0.00023 -0.00023 0.02210 D25 3.00268 0.00003 0.00000 -0.00025 -0.00025 3.00243 D26 -2.99117 -0.00002 0.00000 -0.00024 -0.00024 -2.99141 D27 -0.01082 0.00001 0.00000 -0.00027 -0.00027 -0.01109 D28 -0.00992 -0.00003 0.00000 -0.00337 -0.00337 -0.01330 D29 -3.13523 0.00000 0.00000 -0.00378 -0.00378 -3.13902 D30 3.12011 -0.00006 0.00000 -0.00440 -0.00440 3.11571 D31 -0.00520 -0.00003 0.00000 -0.00481 -0.00481 -0.01001 D32 3.12293 -0.00002 0.00000 -0.00079 -0.00079 3.12214 D33 -0.02074 -0.00002 0.00000 -0.00078 -0.00078 -0.02152 D34 -0.00650 0.00001 0.00000 0.00029 0.00029 -0.00621 D35 3.13302 0.00001 0.00000 0.00030 0.00030 3.13331 D36 -3.13162 0.00001 0.00000 -0.00056 -0.00056 -3.13218 D37 0.02017 0.00002 0.00000 -0.00042 -0.00042 0.01975 D38 -0.00728 -0.00002 0.00000 -0.00012 -0.00012 -0.00740 D39 -3.13868 -0.00002 0.00000 0.00001 0.00001 -3.13866 D40 -1.84637 0.00004 0.00000 0.00164 0.00164 -1.84473 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007568 0.001800 NO RMS Displacement 0.002526 0.001200 NO Predicted change in Energy=-4.167053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267530 0.094544 1.501434 2 6 0 -0.859317 -1.386769 -0.524002 3 6 0 0.212561 -1.286243 1.623219 4 1 0 0.724393 -1.790293 2.443572 5 6 0 -0.375033 -2.055337 0.597827 6 1 0 -0.310636 -3.137684 0.617688 7 1 0 -1.130071 -1.932431 -1.429936 8 1 0 0.801208 0.693526 2.239986 9 6 0 -1.379677 -0.000151 -0.383720 10 6 0 -0.761176 0.800276 0.706170 11 6 0 -2.347625 0.452528 -1.192253 12 1 0 -2.769975 1.445431 -1.117852 13 1 0 -2.785144 -0.135464 -1.986348 14 6 0 -1.108595 2.066773 0.979224 15 1 0 -1.859432 2.613704 0.429084 16 1 0 -0.656953 2.648271 1.769391 17 8 0 0.853933 -0.806035 -1.161089 18 16 0 1.660205 0.129387 -0.361026 19 8 0 1.926849 1.518642 -0.543364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750721 0.000000 3 C 1.387237 2.401996 0.000000 4 H 2.156145 3.387841 1.090422 0.000000 5 C 2.418963 1.392844 1.410036 2.164662 0.000000 6 H 3.400380 2.161067 2.170866 2.494113 1.084442 7 H 3.828166 1.091683 3.397348 4.296895 2.167260 8 H 1.090435 3.837265 2.155549 2.493332 3.411228 9 C 2.505208 1.487670 2.866541 3.952886 2.489284 10 C 1.479438 2.511199 2.478447 3.454928 2.883638 11 C 3.771358 2.458584 4.183869 5.261822 3.658538 12 H 4.232256 3.467655 4.885799 5.946786 4.575444 13 H 4.640727 2.722688 4.831097 5.888931 4.021506 14 C 2.460916 3.774756 3.660997 4.514546 4.204209 15 H 3.466997 4.232303 4.574789 5.489035 4.902230 16 H 2.729100 4.645659 4.032098 4.697179 4.855509 17 O 2.871226 1.917905 2.897296 3.738867 2.482921 18 S 2.325836 2.945044 2.834944 3.525151 3.136019 19 O 2.993759 4.025483 3.937035 4.617006 4.401625 6 7 8 9 10 6 H 0.000000 7 H 2.513339 0.000000 8 H 4.306531 4.908546 0.000000 9 C 3.462626 2.211465 3.481563 0.000000 10 C 3.964636 3.488083 2.192038 1.486973 0.000000 11 C 4.507198 2.688301 4.664064 1.339988 2.498351 12 H 5.483192 3.767842 4.959212 2.135787 2.789006 13 H 4.681615 2.505584 5.604555 2.135898 3.495956 14 C 5.277672 4.668849 2.668834 2.490639 1.341371 15 H 5.959262 4.965407 3.747726 2.779038 2.138099 16 H 5.909621 5.607349 2.483691 3.488890 2.134569 17 O 3.155449 2.297242 3.717361 2.498553 2.945414 18 S 3.939016 3.630331 2.796675 3.042726 2.729850 19 O 5.294880 4.694750 3.113667 3.642161 3.050059 11 12 13 14 15 11 C 0.000000 12 H 1.081560 0.000000 13 H 1.080622 1.803814 0.000000 14 C 2.975953 2.746631 4.056511 0.000000 15 H 2.745496 2.141720 3.774809 1.079603 0.000000 16 H 4.055982 3.774633 5.136531 1.080038 1.800992 17 O 3.440193 4.266577 3.791253 4.084786 4.646032 18 S 4.105857 4.683081 4.740564 3.635380 4.379948 19 O 4.452953 4.732394 5.198187 3.439861 4.059648 16 17 18 19 16 H 0.000000 17 O 4.775218 0.000000 18 S 4.031460 1.471458 0.000000 19 O 3.647044 2.633791 1.426315 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 0.270586 0.097158 1.456514 2 6 0 -0.904825 -1.391163 -0.535916 3 6 0 0.216586 -1.283015 1.585482 4 1 0 0.746583 -1.784297 2.395938 5 6 0 -0.395615 -2.055632 0.577278 6 1 0 -0.332237 -3.137976 0.600305 7 1 0 -1.197206 -1.940299 -1.432986 8 1 0 0.822018 0.698516 2.179937 9 6 0 -1.419928 -0.003206 -0.389605 10 6 0 -0.775293 0.800974 0.682228 11 6 0 -2.405714 0.447417 -1.177471 12 1 0 -2.824888 1.441240 -1.097596 13 1 0 -2.862283 -0.143329 -1.958694 14 6 0 -1.114590 2.069129 0.957791 15 1 0 -1.877217 2.614792 0.422818 16 1 0 -0.644001 2.653343 1.734787 17 8 0 0.794007 -0.815640 -1.214959 18 16 0 1.619838 0.122023 -0.437798 19 8 0 1.884067 1.510098 -0.632235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955807 1.1017663 0.9364268 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 349.5599042599 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000153 -0.000195 0.000973 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953543031466E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.000008928 0.000028298 0.000001057 2 6 0.000019618 0.000014232 -0.000000447 3 6 -0.000003905 -0.000027523 -0.000010313 4 1 0.000000417 -0.000000439 0.000000105 5 6 0.000013646 -0.000006842 0.000027395 6 1 -0.000007281 -0.000000079 0.000003225 7 1 -0.000016991 -0.000011606 -0.000004622 8 1 -0.000008697 0.000004204 0.000011991 9 6 -0.000020500 0.000022607 -0.000013554 10 6 0.000017217 -0.000020734 0.000006124 11 6 -0.000000994 -0.000003880 0.000001158 12 1 0.000000246 0.000000574 -0.000000506 13 1 -0.000000109 -0.000000039 0.000000087 14 6 -0.000005555 0.000000392 0.000004788 15 1 0.000000467 -0.000000021 0.000000167 16 1 -0.000000461 -0.000000272 -0.000000392 17 8 -0.000015803 -0.000024183 -0.000042078 18 16 0.000034674 0.000024859 0.000018636 19 8 0.000002939 0.000000452 -0.000002822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042078 RMS 0.000013777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049684 RMS 0.000012203 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 --- -0.06733 0.00197 0.01080 0.01151 0.01310 Eigenvalues --- 0.01671 0.01816 0.01926 0.01939 0.02100 Eigenvalues --- 0.02410 0.02899 0.04194 0.04431 0.04687 Eigenvalues --- 0.05262 0.07246 0.08062 0.08525 0.08564 Eigenvalues --- 0.08785 0.10092 0.10334 0.10671 0.10782 Eigenvalues --- 0.10851 0.13769 0.14686 0.15044 0.15996 Eigenvalues --- 0.18514 0.21432 0.25888 0.26231 0.26830 Eigenvalues --- 0.26905 0.26921 0.27623 0.27920 0.28044 Eigenvalues --- 0.28367 0.36177 0.36921 0.39225 0.44279 Eigenvalues --- 0.50167 0.53507 0.61363 0.75570 0.76417 Eigenvalues --- 0.79894 Eigenvectors required to have negative eigenvalues: R7 R18 D4 D3 D5 1 0.75086 -0.20255 -0.19024 -0.18205 0.18150 D11 D12 D15 D6 R9 1 0.16621 0.16109 -0.15967 0.15720 0.15603 RFO step: Lambda0=8.079668393D-10 Lambda=-5.25716246D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020118 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00002 0.00000 0.00003 0.00003 2.62153 R2 2.06062 0.00001 0.00000 0.00001 0.00001 2.06064 R3 2.79573 -0.00001 0.00000 -0.00005 -0.00005 2.79568 R4 2.63209 0.00003 0.00000 0.00004 0.00004 2.63214 R5 2.06298 0.00001 0.00000 0.00006 0.00006 2.06304 R6 2.81129 0.00002 0.00000 0.00003 0.00003 2.81132 R7 3.62432 0.00003 0.00000 0.00004 0.00004 3.62436 R8 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R9 2.66458 -0.00001 0.00000 -0.00004 -0.00004 2.66454 R10 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00001 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53482 0.00000 0.00000 0.00001 0.00001 2.53484 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78065 0.00005 0.00000 0.00013 0.00013 2.78078 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.10213 0.00000 0.00000 -0.00002 -0.00002 2.10212 A2 2.08799 -0.00001 0.00000 0.00000 0.00000 2.08800 A3 2.02902 0.00000 0.00000 -0.00003 -0.00003 2.02899 A4 2.11145 0.00000 0.00000 -0.00009 -0.00009 2.11135 A5 2.08641 -0.00001 0.00000 0.00005 0.00005 2.08646 A6 1.67327 0.00001 0.00000 0.00008 0.00008 1.67335 A7 2.04585 0.00000 0.00000 -0.00005 -0.00005 2.04580 A8 1.66819 -0.00002 0.00000 0.00025 0.00025 1.66844 A9 1.63239 0.00002 0.00000 -0.00002 -0.00002 1.63237 A10 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A11 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A12 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.11119 0.00000 0.00000 -0.00001 -0.00001 2.11117 A15 2.10171 0.00000 0.00000 0.00004 0.00004 2.10175 A16 2.01015 -0.00001 0.00000 -0.00008 -0.00008 2.01007 A17 2.10673 0.00000 0.00000 0.00002 0.00002 2.10675 A18 2.16624 0.00001 0.00000 0.00006 0.00006 2.16630 A19 2.01135 0.00001 0.00000 0.00008 0.00008 2.01143 A20 2.11890 -0.00001 0.00000 -0.00003 -0.00003 2.11887 A21 2.15282 -0.00001 0.00000 -0.00005 -0.00005 2.15277 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.09595 0.00005 0.00000 -0.00008 -0.00008 2.09587 A29 2.28117 0.00000 0.00000 -0.00008 -0.00008 2.28110 D1 -0.02858 0.00000 0.00000 -0.00019 -0.00019 -0.02877 D2 -3.04064 -0.00001 0.00000 -0.00031 -0.00031 -3.04094 D3 -2.77941 0.00000 0.00000 -0.00007 -0.00007 -2.77948 D4 0.49172 -0.00001 0.00000 -0.00018 -0.00018 0.49154 D5 -0.47609 0.00000 0.00000 -0.00001 -0.00001 -0.47610 D6 2.64997 0.00000 0.00000 -0.00011 -0.00011 2.64986 D7 3.04037 0.00001 0.00000 0.00011 0.00011 3.04048 D8 -0.11676 0.00000 0.00000 0.00001 0.00001 -0.11675 D9 2.91624 0.00001 0.00000 0.00032 0.00032 2.91656 D10 -0.06317 0.00000 0.00000 0.00016 0.00016 -0.06301 D11 -0.53178 0.00000 0.00000 -0.00003 -0.00003 -0.53182 D12 2.77199 -0.00001 0.00000 -0.00020 -0.00020 2.77180 D13 1.16878 0.00003 0.00000 0.00000 0.00000 1.16878 D14 -1.81063 0.00002 0.00000 -0.00016 -0.00016 -1.81079 D15 0.51223 0.00000 0.00000 -0.00015 -0.00015 0.51209 D16 -2.61724 0.00001 0.00000 -0.00005 -0.00005 -2.61729 D17 -2.92446 -0.00002 0.00000 -0.00050 -0.00050 -2.92496 D18 0.22925 -0.00001 0.00000 -0.00040 -0.00040 0.22885 D19 -1.21192 -0.00003 0.00000 -0.00024 -0.00024 -1.21216 D20 1.94179 -0.00002 0.00000 -0.00014 -0.00014 1.94165 D21 -1.12053 0.00000 0.00000 0.00022 0.00022 -1.12031 D22 3.03336 0.00000 0.00000 0.00025 0.00025 3.03361 D23 0.97727 0.00000 0.00000 0.00028 0.00028 0.97755 D24 0.02210 0.00001 0.00000 0.00017 0.00017 0.02228 D25 3.00243 0.00002 0.00000 0.00033 0.00033 3.00276 D26 -2.99141 0.00000 0.00000 0.00006 0.00006 -2.99135 D27 -0.01109 0.00001 0.00000 0.00022 0.00022 -0.01087 D28 -0.01330 0.00000 0.00000 0.00016 0.00016 -0.01314 D29 -3.13902 0.00001 0.00000 0.00026 0.00026 -3.13876 D30 3.11571 -0.00001 0.00000 0.00005 0.00005 3.11577 D31 -0.01001 0.00000 0.00000 0.00016 0.00016 -0.00985 D32 3.12214 0.00000 0.00000 -0.00002 -0.00002 3.12212 D33 -0.02152 0.00000 0.00000 -0.00006 -0.00006 -0.02158 D34 -0.00621 0.00001 0.00000 0.00009 0.00009 -0.00611 D35 3.13331 0.00000 0.00000 0.00005 0.00005 3.13337 D36 -3.13218 0.00000 0.00000 0.00004 0.00004 -3.13214 D37 0.01975 0.00000 0.00000 0.00005 0.00005 0.01980 D38 -0.00740 0.00000 0.00000 -0.00007 -0.00007 -0.00747 D39 -3.13866 0.00000 0.00000 -0.00006 -0.00006 -3.13872 D40 -1.84473 -0.00001 0.00000 -0.00026 -0.00026 -1.84499 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-2.588182D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4794 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3928 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4877 -DE/DX = 0.0 ! ! R7 R(2,17) 1.9179 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0904 -DE/DX = 0.0 ! ! R9 R(3,5) 1.41 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.34 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0806 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(14,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(3,1,8) 120.4432 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.6333 -DE/DX = 0.0 ! ! A3 A(8,1,10) 116.2542 -DE/DX = 0.0 ! ! A4 A(5,2,7) 120.9769 -DE/DX = 0.0 ! ! A5 A(5,2,9) 119.5423 -DE/DX = 0.0 ! ! A6 A(5,2,17) 95.8713 -DE/DX = 0.0 ! ! A7 A(7,2,9) 117.2184 -DE/DX = 0.0 ! ! A8 A(7,2,17) 95.5803 -DE/DX = 0.0 ! ! A9 A(9,2,17) 93.5289 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.5008 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.7079 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3782 -DE/DX = 0.0 ! ! A13 A(2,5,3) 117.9558 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.9622 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.4193 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.173 -DE/DX = 0.0 ! ! A17 A(2,9,11) 120.7069 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.1162 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.2419 -DE/DX = 0.0 ! ! A20 A(1,10,14) 121.404 -DE/DX = 0.0 ! ! A21 A(9,10,14) 123.3477 -DE/DX = 0.0 ! ! A22 A(9,11,12) 123.4154 -DE/DX = 0.0 ! ! A23 A(9,11,13) 123.5076 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.077 -DE/DX = 0.0 ! ! A25 A(10,14,15) 123.6917 -DE/DX = 0.0 ! ! A26 A(10,14,16) 123.2966 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0094 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.0894 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.7016 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -1.6375 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.2156 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -159.2485 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 28.1734 -DE/DX = 0.0 ! ! D5 D(3,1,10,9) -27.2782 -DE/DX = 0.0 ! ! D6 D(3,1,10,14) 151.8318 -DE/DX = 0.0 ! ! D7 D(8,1,10,9) 174.2003 -DE/DX = 0.0 ! ! D8 D(8,1,10,14) -6.6897 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.0882 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.6192 -DE/DX = 0.0 ! ! D11 D(9,2,5,3) -30.469 -DE/DX = 0.0 ! ! D12 D(9,2,5,6) 158.8236 -DE/DX = 0.0 ! ! D13 D(17,2,5,3) 66.9661 -DE/DX = 0.0 ! ! D14 D(17,2,5,6) -103.7413 -DE/DX = 0.0 ! ! D15 D(5,2,9,10) 29.3487 -DE/DX = 0.0 ! ! D16 D(5,2,9,11) -149.957 -DE/DX = 0.0 ! ! D17 D(7,2,9,10) -167.5595 -DE/DX = 0.0 ! ! D18 D(7,2,9,11) 13.1348 -DE/DX = 0.0 ! ! D19 D(17,2,9,10) -69.4379 -DE/DX = 0.0 ! ! D20 D(17,2,9,11) 111.2564 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) -64.2016 -DE/DX = 0.0 ! ! D22 D(7,2,17,18) 173.7985 -DE/DX = 0.0 ! ! D23 D(9,2,17,18) 55.9937 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 1.2665 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 172.0264 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -171.3953 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.6354 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -0.7618 -DE/DX = 0.0 ! ! D29 D(2,9,10,14) -179.8525 -DE/DX = 0.0 ! ! D30 D(11,9,10,1) 178.5172 -DE/DX = 0.0 ! ! D31 D(11,9,10,14) -0.5735 -DE/DX = 0.0 ! ! D32 D(2,9,11,12) 178.8855 -DE/DX = 0.0 ! ! D33 D(2,9,11,13) -1.2333 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -0.3555 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 179.5257 -DE/DX = 0.0 ! ! D36 D(1,10,14,15) -179.4605 -DE/DX = 0.0 ! ! D37 D(1,10,14,16) 1.1314 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) -0.4241 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -179.8322 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) -105.6954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267530 0.094544 1.501434 2 6 0 -0.859317 -1.386769 -0.524002 3 6 0 0.212561 -1.286243 1.623219 4 1 0 0.724393 -1.790293 2.443572 5 6 0 -0.375033 -2.055337 0.597827 6 1 0 -0.310636 -3.137684 0.617688 7 1 0 -1.130071 -1.932431 -1.429936 8 1 0 0.801208 0.693526 2.239986 9 6 0 -1.379677 -0.000151 -0.383720 10 6 0 -0.761176 0.800276 0.706170 11 6 0 -2.347625 0.452528 -1.192253 12 1 0 -2.769975 1.445431 -1.117852 13 1 0 -2.785144 -0.135464 -1.986348 14 6 0 -1.108595 2.066773 0.979224 15 1 0 -1.859432 2.613704 0.429084 16 1 0 -0.656953 2.648271 1.769391 17 8 0 0.853933 -0.806035 -1.161089 18 16 0 1.660205 0.129387 -0.361026 19 8 0 1.926849 1.518642 -0.543364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750721 0.000000 3 C 1.387237 2.401996 0.000000 4 H 2.156145 3.387841 1.090422 0.000000 5 C 2.418963 1.392844 1.410036 2.164662 0.000000 6 H 3.400380 2.161067 2.170866 2.494113 1.084442 7 H 3.828166 1.091683 3.397348 4.296895 2.167260 8 H 1.090435 3.837265 2.155549 2.493332 3.411228 9 C 2.505208 1.487670 2.866541 3.952886 2.489284 10 C 1.479438 2.511199 2.478447 3.454928 2.883638 11 C 3.771358 2.458584 4.183869 5.261822 3.658538 12 H 4.232256 3.467655 4.885799 5.946786 4.575444 13 H 4.640727 2.722688 4.831097 5.888931 4.021506 14 C 2.460916 3.774756 3.660997 4.514546 4.204209 15 H 3.466997 4.232303 4.574789 5.489035 4.902230 16 H 2.729100 4.645659 4.032098 4.697179 4.855509 17 O 2.871226 1.917905 2.897296 3.738867 2.482921 18 S 2.325836 2.945044 2.834944 3.525151 3.136019 19 O 2.993759 4.025483 3.937035 4.617006 4.401625 6 7 8 9 10 6 H 0.000000 7 H 2.513339 0.000000 8 H 4.306531 4.908546 0.000000 9 C 3.462626 2.211465 3.481563 0.000000 10 C 3.964636 3.488083 2.192038 1.486973 0.000000 11 C 4.507198 2.688301 4.664064 1.339988 2.498351 12 H 5.483192 3.767842 4.959212 2.135787 2.789006 13 H 4.681615 2.505584 5.604555 2.135898 3.495956 14 C 5.277672 4.668849 2.668834 2.490639 1.341371 15 H 5.959262 4.965407 3.747726 2.779038 2.138099 16 H 5.909621 5.607349 2.483691 3.488890 2.134569 17 O 3.155449 2.297242 3.717361 2.498553 2.945414 18 S 3.939016 3.630331 2.796675 3.042726 2.729850 19 O 5.294880 4.694750 3.113667 3.642161 3.050059 11 12 13 14 15 11 C 0.000000 12 H 1.081560 0.000000 13 H 1.080622 1.803814 0.000000 14 C 2.975953 2.746631 4.056511 0.000000 15 H 2.745496 2.141720 3.774809 1.079603 0.000000 16 H 4.055982 3.774633 5.136531 1.080038 1.800992 17 O 3.440193 4.266577 3.791253 4.084786 4.646032 18 S 4.105857 4.683081 4.740564 3.635380 4.379948 19 O 4.452953 4.732394 5.198187 3.439861 4.059648 16 17 18 19 16 H 0.000000 17 O 4.775218 0.000000 18 S 4.031460 1.471458 0.000000 19 O 3.647044 2.633791 1.426315 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 0.270586 0.097158 1.456514 2 6 0 -0.904825 -1.391163 -0.535916 3 6 0 0.216586 -1.283015 1.585482 4 1 0 0.746583 -1.784297 2.395938 5 6 0 -0.395615 -2.055632 0.577278 6 1 0 -0.332237 -3.137976 0.600305 7 1 0 -1.197206 -1.940299 -1.432986 8 1 0 0.822018 0.698516 2.179937 9 6 0 -1.419928 -0.003206 -0.389605 10 6 0 -0.775293 0.800974 0.682228 11 6 0 -2.405714 0.447417 -1.177471 12 1 0 -2.824888 1.441240 -1.097596 13 1 0 -2.862283 -0.143329 -1.958694 14 6 0 -1.114590 2.069129 0.957791 15 1 0 -1.877217 2.614792 0.422818 16 1 0 -0.644001 2.653343 1.734787 17 8 0 0.794007 -0.815640 -1.214959 18 16 0 1.619838 0.122023 -0.437798 19 8 0 1.884067 1.510098 -0.632235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955807 1.1017663 0.9364268 ********************************************************************** 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 -1.07133 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49100 Alpha occ. eigenvalues -- -0.47187 -0.45400 -0.44348 -0.43330 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01503 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10160 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27508 0.28506 Alpha virt. eigenvalues -- 0.29046 0.29774 0.32662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877291 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005679 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863391 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339731 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021819 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930459 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319900 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838874 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843405 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357973 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841047 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838979 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610827 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830047 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612462 Mulliken charges: 1 1 C -0.345792 2 C 0.122709 3 C -0.005679 4 H 0.136609 5 C -0.339731 6 H 0.166722 7 H 0.143189 8 H 0.167764 9 C -0.021819 10 C 0.069541 11 C -0.319900 12 H 0.161126 13 H 0.156595 14 C -0.357973 15 H 0.158953 16 H 0.161021 17 O -0.610827 18 S 1.169953 19 O -0.612462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178028 2 C 0.265898 3 C 0.130930 5 C -0.173009 9 C -0.021819 10 C 0.069541 11 C -0.002179 14 C -0.037999 17 O -0.610827 18 S 1.169953 19 O -0.612462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6165 Y= -1.0777 Z= 1.4840 Tot= 1.9349 N-N= 3.495599042599D+02 E-N=-6.274533643782D+02 KE=-3.453948127647D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C8H8O2S1|CJC415|08-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.26753004,0.0945443875,1.5014 342722|C,-0.8593173657,-1.3867693305,-0.5240019115|C,0.212560839,-1.28 62427422,1.6232187565|H,0.7243931687,-1.790293461,2.4435723344|C,-0.37 50326278,-2.0553374128,0.5978272339|H,-0.3106358092,-3.1376838987,0.61 76882979|H,-1.1300714151,-1.9324312193,-1.4299361905|H,0.8012076413,0. 6935256777,2.2399862533|C,-1.3796773353,-0.0001511666,-0.3837200751|C, -0.7611756211,0.8002756482,0.706169816|C,-2.3476254351,0.4525282302,-1 .1922525993|H,-2.7699749401,1.4454314274,-1.1178521067|H,-2.7851437312 ,-0.1354635527,-1.9863481138|C,-1.1085945235,2.066773399,0.9792242792| H,-1.8594317043,2.6137040883,0.4290844465|H,-0.6569526004,2.6482706629 ,1.7693907438|O,0.853933262,-0.806034709,-1.1610885148|S,1.6602048281, 0.1293873298,-0.361025791|O,1.9268493298,1.5186418119,-0.5433636509||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.966e-009|RMSF=1. 378e-005|Dipole=-0.255363,-0.4268336,0.5762593|PG=C01 [X(C8H8O2S1)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:39:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.26753004,0.0945443875,1.5014342722 C,0,-0.8593173657,-1.3867693305,-0.5240019115 C,0,0.212560839,-1.2862427422,1.6232187565 H,0,0.7243931687,-1.790293461,2.4435723344 C,0,-0.3750326278,-2.0553374128,0.5978272339 H,0,-0.3106358092,-3.1376838987,0.6176882979 H,0,-1.1300714151,-1.9324312193,-1.4299361905 H,0,0.8012076413,0.6935256777,2.2399862533 C,0,-1.3796773353,-0.0001511666,-0.3837200751 C,0,-0.7611756211,0.8002756482,0.706169816 C,0,-2.3476254351,0.4525282302,-1.1922525993 H,0,-2.7699749401,1.4454314274,-1.1178521067 H,0,-2.7851437312,-0.1354635527,-1.9863481138 C,0,-1.1085945235,2.066773399,0.9792242792 H,0,-1.8594317043,2.6137040883,0.4290844465 H,0,-0.6569526004,2.6482706629,1.7693907438 O,0,0.853933262,-0.806034709,-1.1610885148 S,0,1.6602048281,0.1293873298,-0.361025791 O,0,1.9268493298,1.5186418119,-0.5433636509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4794 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3928 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.9179 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.41 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.34 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 120.4432 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.6333 calculate D2E/DX2 analytically ! ! A3 A(8,1,10) 116.2542 calculate D2E/DX2 analytically ! ! A4 A(5,2,7) 120.9769 calculate D2E/DX2 analytically ! ! A5 A(5,2,9) 119.5423 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 95.8713 calculate D2E/DX2 analytically ! ! A7 A(7,2,9) 117.2184 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 95.5803 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 93.5289 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 120.5008 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.7079 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.3782 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 117.9558 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 120.9622 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 120.4193 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.173 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 120.7069 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.1162 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.2419 calculate D2E/DX2 analytically ! ! A20 A(1,10,14) 121.404 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.3477 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 123.4154 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 123.5076 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.077 calculate D2E/DX2 analytically ! ! A25 A(10,14,15) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(10,14,16) 123.2966 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0094 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 120.0894 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.7016 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -1.6375 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -174.2156 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -159.2485 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 28.1734 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,9) -27.2782 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,14) 151.8318 calculate D2E/DX2 analytically ! ! D7 D(8,1,10,9) 174.2003 calculate D2E/DX2 analytically ! ! D8 D(8,1,10,14) -6.6897 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,3) 167.0882 calculate D2E/DX2 analytically ! ! D10 D(7,2,5,6) -3.6192 calculate D2E/DX2 analytically ! ! D11 D(9,2,5,3) -30.469 calculate D2E/DX2 analytically ! ! D12 D(9,2,5,6) 158.8236 calculate D2E/DX2 analytically ! ! D13 D(17,2,5,3) 66.9661 calculate D2E/DX2 analytically ! ! D14 D(17,2,5,6) -103.7413 calculate D2E/DX2 analytically ! ! D15 D(5,2,9,10) 29.3487 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,11) -149.957 calculate D2E/DX2 analytically ! ! D17 D(7,2,9,10) -167.5595 calculate D2E/DX2 analytically ! ! D18 D(7,2,9,11) 13.1348 calculate D2E/DX2 analytically ! ! D19 D(17,2,9,10) -69.4379 calculate D2E/DX2 analytically ! ! D20 D(17,2,9,11) 111.2564 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) -64.2016 calculate D2E/DX2 analytically ! ! D22 D(7,2,17,18) 173.7985 calculate D2E/DX2 analytically ! ! D23 D(9,2,17,18) 55.9937 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 1.2665 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 172.0264 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) -171.3953 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.6354 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -0.7618 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,14) -179.8525 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,1) 178.5172 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,14) -0.5735 calculate D2E/DX2 analytically ! ! D32 D(2,9,11,12) 178.8855 calculate D2E/DX2 analytically ! ! D33 D(2,9,11,13) -1.2333 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -0.3555 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 179.5257 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,15) -179.4605 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) 1.1314 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) -0.4241 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) -179.8322 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) -105.6954 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267530 0.094544 1.501434 2 6 0 -0.859317 -1.386769 -0.524002 3 6 0 0.212561 -1.286243 1.623219 4 1 0 0.724393 -1.790293 2.443572 5 6 0 -0.375033 -2.055337 0.597827 6 1 0 -0.310636 -3.137684 0.617688 7 1 0 -1.130071 -1.932431 -1.429936 8 1 0 0.801208 0.693526 2.239986 9 6 0 -1.379677 -0.000151 -0.383720 10 6 0 -0.761176 0.800276 0.706170 11 6 0 -2.347625 0.452528 -1.192253 12 1 0 -2.769975 1.445431 -1.117852 13 1 0 -2.785144 -0.135464 -1.986348 14 6 0 -1.108595 2.066773 0.979224 15 1 0 -1.859432 2.613704 0.429084 16 1 0 -0.656953 2.648271 1.769391 17 8 0 0.853933 -0.806035 -1.161089 18 16 0 1.660205 0.129387 -0.361026 19 8 0 1.926849 1.518642 -0.543364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750721 0.000000 3 C 1.387237 2.401996 0.000000 4 H 2.156145 3.387841 1.090422 0.000000 5 C 2.418963 1.392844 1.410036 2.164662 0.000000 6 H 3.400380 2.161067 2.170866 2.494113 1.084442 7 H 3.828166 1.091683 3.397348 4.296895 2.167260 8 H 1.090435 3.837265 2.155549 2.493332 3.411228 9 C 2.505208 1.487670 2.866541 3.952886 2.489284 10 C 1.479438 2.511199 2.478447 3.454928 2.883638 11 C 3.771358 2.458584 4.183869 5.261822 3.658538 12 H 4.232256 3.467655 4.885799 5.946786 4.575444 13 H 4.640727 2.722688 4.831097 5.888931 4.021506 14 C 2.460916 3.774756 3.660997 4.514546 4.204209 15 H 3.466997 4.232303 4.574789 5.489035 4.902230 16 H 2.729100 4.645659 4.032098 4.697179 4.855509 17 O 2.871226 1.917905 2.897296 3.738867 2.482921 18 S 2.325836 2.945044 2.834944 3.525151 3.136019 19 O 2.993759 4.025483 3.937035 4.617006 4.401625 6 7 8 9 10 6 H 0.000000 7 H 2.513339 0.000000 8 H 4.306531 4.908546 0.000000 9 C 3.462626 2.211465 3.481563 0.000000 10 C 3.964636 3.488083 2.192038 1.486973 0.000000 11 C 4.507198 2.688301 4.664064 1.339988 2.498351 12 H 5.483192 3.767842 4.959212 2.135787 2.789006 13 H 4.681615 2.505584 5.604555 2.135898 3.495956 14 C 5.277672 4.668849 2.668834 2.490639 1.341371 15 H 5.959262 4.965407 3.747726 2.779038 2.138099 16 H 5.909621 5.607349 2.483691 3.488890 2.134569 17 O 3.155449 2.297242 3.717361 2.498553 2.945414 18 S 3.939016 3.630331 2.796675 3.042726 2.729850 19 O 5.294880 4.694750 3.113667 3.642161 3.050059 11 12 13 14 15 11 C 0.000000 12 H 1.081560 0.000000 13 H 1.080622 1.803814 0.000000 14 C 2.975953 2.746631 4.056511 0.000000 15 H 2.745496 2.141720 3.774809 1.079603 0.000000 16 H 4.055982 3.774633 5.136531 1.080038 1.800992 17 O 3.440193 4.266577 3.791253 4.084786 4.646032 18 S 4.105857 4.683081 4.740564 3.635380 4.379948 19 O 4.452953 4.732394 5.198187 3.439861 4.059648 16 17 18 19 16 H 0.000000 17 O 4.775218 0.000000 18 S 4.031460 1.471458 0.000000 19 O 3.647044 2.633791 1.426315 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 0.270586 0.097158 1.456514 2 6 0 -0.904825 -1.391163 -0.535916 3 6 0 0.216586 -1.283015 1.585482 4 1 0 0.746583 -1.784297 2.395938 5 6 0 -0.395615 -2.055632 0.577278 6 1 0 -0.332237 -3.137976 0.600305 7 1 0 -1.197206 -1.940299 -1.432986 8 1 0 0.822018 0.698516 2.179937 9 6 0 -1.419928 -0.003206 -0.389605 10 6 0 -0.775293 0.800974 0.682228 11 6 0 -2.405714 0.447417 -1.177471 12 1 0 -2.824888 1.441240 -1.097596 13 1 0 -2.862283 -0.143329 -1.958694 14 6 0 -1.114590 2.069129 0.957791 15 1 0 -1.877217 2.614792 0.422818 16 1 0 -0.644001 2.653343 1.734787 17 8 0 0.794007 -0.815640 -1.214959 18 16 0 1.619838 0.122023 -0.437798 19 8 0 1.884067 1.510098 -0.632235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955807 1.1017663 0.9364268 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 349.5599042599 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953543031028E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-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=6.29D-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=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.23D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.37 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 -1.07133 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74854 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54653 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49100 Alpha occ. eigenvalues -- -0.47187 -0.45400 -0.44348 -0.43330 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35010 -0.30769 Alpha virt. eigenvalues -- -0.03077 -0.01503 0.02236 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10160 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27508 0.28506 Alpha virt. eigenvalues -- 0.29046 0.29774 0.32662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345792 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877291 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005679 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863391 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.339731 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832236 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021819 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930459 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319900 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838874 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843405 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357973 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841047 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838979 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610827 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830047 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612462 Mulliken charges: 1 1 C -0.345792 2 C 0.122709 3 C -0.005679 4 H 0.136609 5 C -0.339731 6 H 0.166722 7 H 0.143189 8 H 0.167764 9 C -0.021819 10 C 0.069541 11 C -0.319900 12 H 0.161126 13 H 0.156595 14 C -0.357973 15 H 0.158953 16 H 0.161021 17 O -0.610827 18 S 1.169953 19 O -0.612462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.178028 2 C 0.265898 3 C 0.130930 5 C -0.173009 9 C -0.021819 10 C 0.069541 11 C -0.002179 14 C -0.037999 17 O -0.610827 18 S 1.169953 19 O -0.612462 APT charges: 1 1 C -0.604809 2 C 0.317353 3 C 0.315989 4 H 0.156122 5 C -0.749147 6 H 0.217126 7 H 0.142633 8 H 0.180122 9 C -0.021225 10 C 0.124484 11 C -0.384259 12 H 0.162704 13 H 0.211955 14 C -0.441810 15 H 0.158399 16 H 0.213617 17 O -0.518452 18 S 1.197286 19 O -0.678085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.424686 2 C 0.459986 3 C 0.472111 5 C -0.532021 9 C -0.021225 10 C 0.124484 11 C -0.009600 14 C -0.069793 17 O -0.518452 18 S 1.197286 19 O -0.678085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6165 Y= -1.0777 Z= 1.4840 Tot= 1.9349 N-N= 3.495599042599D+02 E-N=-6.274533643466D+02 KE=-3.453948127485D+01 Exact polarizability: 93.879 11.237 130.074 19.093 6.208 92.169 Approx polarizability: 69.782 17.952 123.282 17.791 5.494 75.193 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.7079 -2.5527 -2.3193 -0.5183 0.0118 0.2517 Low frequencies --- 0.3932 53.3703 97.6271 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9042437 14.0258451 46.6137718 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.7079 53.3703 97.6271 Red. masses -- 9.3137 4.0857 6.4743 Frc consts -- 1.2786 0.0069 0.0364 IR Inten -- 36.8462 0.2387 1.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 2 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 3 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 4 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 5 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 6 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 7 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 8 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 9 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 10 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 13 1 0.03 -0.01 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 14 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 15 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.15 -0.24 16 1 0.01 0.01 0.00 -0.21 -0.11 0.28 0.38 0.05 -0.17 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6584 181.2759 222.2880 Red. masses -- 6.8121 10.3176 5.5505 Frc consts -- 0.0863 0.1998 0.1616 IR Inten -- 5.2155 0.3187 14.8696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 2 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 3 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 4 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 5 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 6 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 7 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 8 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 9 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 10 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 11 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 12 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 13 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 14 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 15 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 16 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 17 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.02 -0.16 18 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8140 296.5291 327.8745 Red. masses -- 4.6272 11.4280 3.0678 Frc consts -- 0.1742 0.5920 0.1943 IR Inten -- 13.9158 40.5949 16.2184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 3 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 4 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 5 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 6 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 9 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 10 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 12 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 13 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 14 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.19 15 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 16 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 17 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 18 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 10 11 12 A A A Frequencies -- 335.0161 401.4577 427.4770 Red. masses -- 7.2909 2.5837 3.0193 Frc consts -- 0.4821 0.2453 0.3251 IR Inten -- 72.1758 0.0318 2.6807 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 4 1 -0.19 0.06 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 5 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 6 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 7 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 8 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 10 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.16 -0.04 0.16 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.05 0.02 -0.01 12 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 13 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 14 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 15 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 16 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 16 -0.21 -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 -- 455.3176 490.9652 550.0970 Red. masses -- 2.7441 3.6171 3.3721 Frc consts -- 0.3352 0.5137 0.6012 IR Inten -- 7.1810 3.2430 3.2657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 3 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 4 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 5 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 6 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 8 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 9 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 10 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 12 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 13 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 14 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 15 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.29 16 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 17 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 18 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8225 603.7398 720.9659 Red. masses -- 1.1845 1.4056 3.5494 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4581 5.3332 5.5987 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 2 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 3 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 4 1 -0.11 0.02 0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 5 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 6 1 0.13 0.02 -0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 7 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 8 1 0.15 0.03 -0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 9 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 10 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 11 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 12 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 0.06 0.00 0.00 13 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 14 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 15 1 0.43 0.19 -0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 16 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 17 8 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3276 823.6071 840.7474 Red. masses -- 1.4025 5.1100 2.8445 Frc consts -- 0.5019 2.0423 1.1846 IR Inten -- 112.2973 0.7722 1.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 4 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 5 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 6 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 7 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.37 0.02 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 10 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 13 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 14 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 15 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 16 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 17 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1704 916.8301 947.1596 Red. masses -- 2.6349 1.4186 1.5577 Frc consts -- 1.1380 0.7025 0.8233 IR Inten -- 6.6080 2.7771 7.8951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 2 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 3 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 4 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 5 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 6 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 7 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 9 6 0.01 0.03 0.04 -0.02 0.01 0.02 0.00 0.04 0.00 10 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 11 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 1 -0.02 -0.01 -0.07 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 13 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.35 -0.39 0.17 14 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 15 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 16 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 17 8 0.10 0.14 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 -- 949.8820 980.5250 989.3490 Red. masses -- 1.5537 1.5753 1.5627 Frc consts -- 0.8260 0.8923 0.9012 IR Inten -- 4.4869 2.6717 47.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 2 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 4 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 5 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 6 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 7 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.34 8 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 10 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 13 1 0.10 -0.12 0.06 0.04 -0.03 0.00 -0.11 0.08 -0.01 14 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 15 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 16 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5635 1039.6129 1138.5790 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1736 IR Inten -- 34.0166 102.9622 7.8873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 4 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 6 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 7 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 8 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 6 -0.02 -0.01 0.02 0.04 0.02 -0.04 0.01 0.02 0.01 10 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 11 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 13 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 14 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 15 1 0.45 0.19 -0.44 0.15 0.07 -0.15 0.00 -0.02 -0.02 16 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1790 1168.1017 1182.6614 Red. masses -- 1.4806 9.6174 1.0943 Frc consts -- 1.1460 7.7316 0.9018 IR Inten -- 31.9224 180.9150 7.8395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 2 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.01 0.00 -0.03 3 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 4 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 5 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 6 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 7 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 10 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 13 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 15 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 16 1 0.11 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 17 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 18 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9176 1305.8602 1328.8529 Red. masses -- 1.3949 1.3364 1.2511 Frc consts -- 1.2717 1.3427 1.3016 IR Inten -- 0.6697 15.7719 19.1252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 2 6 0.01 0.02 0.04 -0.02 0.09 0.00 0.01 0.01 0.04 3 6 0.01 0.02 0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 4 1 0.02 0.04 0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 5 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 6 1 -0.02 0.02 -0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 7 1 -0.25 0.55 -0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 8 1 0.30 -0.56 0.27 -0.05 0.17 -0.06 -0.08 0.11 -0.08 9 6 0.01 -0.11 -0.06 -0.02 -0.04 -0.04 0.02 -0.08 -0.02 10 6 -0.08 0.00 -0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 11 6 0.01 0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 12 1 -0.07 -0.02 -0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 13 1 0.11 -0.11 0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 14 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 15 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 0.10 0.41 0.31 16 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5177 1371.1229 1433.9657 Red. masses -- 1.3758 2.4253 4.2638 Frc consts -- 1.4653 2.6864 5.1657 IR Inten -- 4.7979 26.3313 10.1002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 2 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 4 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 5 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 6 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 7 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 0.05 -0.13 0.03 0.22 -0.33 0.18 0.17 -0.31 0.20 9 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 10 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 11 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 13 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 14 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 15 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 16 1 -0.23 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 1491.2212 1600.4324 1761.1864 Red. masses -- 9.7099 8.6319 9.9173 Frc consts -- 12.7219 13.0266 18.1240 IR Inten -- 233.3662 50.8344 3.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 -0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 2 6 0.21 -0.11 0.22 0.16 -0.22 0.26 0.00 -0.02 -0.01 3 6 0.18 0.41 0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 4 1 -0.06 0.01 0.09 0.18 0.20 0.21 0.00 0.00 0.03 5 6 -0.26 -0.06 -0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 6 1 -0.07 0.00 0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 7 1 0.09 -0.15 0.24 0.00 0.16 0.07 -0.04 0.02 -0.04 8 1 -0.07 -0.28 0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 9 6 -0.03 0.01 -0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 10 6 0.02 0.02 0.07 0.02 0.01 0.03 -0.15 0.63 0.15 11 6 -0.02 0.02 -0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 12 1 0.02 0.03 0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 13 1 0.00 -0.03 0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 14 6 -0.01 -0.01 -0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 15 1 0.01 0.07 0.01 0.05 0.00 0.04 0.19 -0.14 0.14 16 1 0.01 -0.05 0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 17 8 -0.09 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6258 2723.0472 2728.1365 Red. masses -- 9.8019 1.0946 1.0950 Frc consts -- 18.0443 4.7819 4.8015 IR Inten -- 3.6803 37.1349 40.8926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 8 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 0.06 0.07 0.08 9 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 12 1 -0.09 0.27 0.03 -0.31 0.65 0.02 -0.03 0.07 0.00 13 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 0.03 0.04 0.05 14 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 0.06 0.00 0.06 15 1 0.07 -0.05 0.05 0.05 -0.04 0.04 -0.50 0.40 -0.33 16 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 -0.26 -0.40 -0.47 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.2158 2743.3614 2753.0504 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7337 4.7445 4.7934 IR Inten -- 96.1237 23.7161 127.1920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 2 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 4 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 0.01 -0.15 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 7 1 0.26 0.48 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.06 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 13 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 15 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 16 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0354 2779.5136 2788.2619 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3780 220.5737 122.6901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 5 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 8 1 -0.06 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 12 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 13 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 15 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 0.42 -0.30 0.30 16 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.997881638.043561927.26346 X 0.99027 -0.11574 0.07724 Y 0.11423 0.99317 0.02372 Z -0.07946 -0.01466 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05288 0.04494 Rotational constants (GHZ): 1.29558 1.10177 0.93643 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.7 (Joules/Mol) 82.37038 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.79 140.46 211.01 260.82 319.82 (Kelvin) 363.74 426.64 471.74 482.01 577.61 615.04 655.10 706.39 791.47 858.69 868.65 1037.31 1121.28 1184.99 1209.65 1231.84 1319.11 1362.75 1366.67 1410.76 1423.45 1479.87 1495.77 1638.16 1649.09 1680.64 1701.58 1789.72 1878.84 1911.92 1934.46 1972.74 2063.15 2145.53 2302.66 2533.95 2543.22 3917.85 3925.18 3936.80 3947.08 3961.02 3986.90 3999.10 4011.68 Zero-point correction= 0.131266 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142464 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 32.849 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.940 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 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 0.115868D-43 -43.936035 -101.166459 Total V=0 0.276566D+17 16.441798 37.858639 Vib (Bot) 0.180300D-57 -57.744004 -132.960482 Vib (Bot) 1 0.387206D+01 0.587943 1.353788 Vib (Bot) 2 0.210311D+01 0.322863 0.743419 Vib (Bot) 3 0.138391D+01 0.141109 0.324915 Vib (Bot) 4 0.110749D+01 0.044342 0.102101 Vib (Bot) 5 0.888996D+00 -0.051100 -0.117662 Vib (Bot) 6 0.770963D+00 -0.112966 -0.260114 Vib (Bot) 7 0.642590D+00 -0.192066 -0.442248 Vib (Bot) 8 0.570614D+00 -0.243657 -0.561042 Vib (Bot) 9 0.555994D+00 -0.254930 -0.586998 Vib (Bot) 10 0.443499D+00 -0.353108 -0.813060 Vib (Bot) 11 0.408399D+00 -0.388915 -0.895511 Vib (Bot) 12 0.375002D+00 -0.425966 -0.980823 Vib (Bot) 13 0.337430D+00 -0.471817 -1.086398 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254372 Vib (Bot) 15 0.251009D+00 -0.600311 -1.382268 Vib (Bot) 16 0.246373D+00 -0.608407 -1.400909 Vib (V=0) 0.430357D+03 2.633829 6.064616 Vib (V=0) 1 0.440421D+01 0.643868 1.482562 Vib (V=0) 2 0.266173D+01 0.425164 0.978977 Vib (V=0) 3 0.197147D+01 0.294789 0.678778 Vib (V=0) 4 0.171513D+01 0.234297 0.539490 Vib (V=0) 5 0.151996D+01 0.181832 0.418683 Vib (V=0) 6 0.141890D+01 0.151953 0.349885 Vib (V=0) 7 0.131420D+01 0.118662 0.273228 Vib (V=0) 8 0.125868D+01 0.099917 0.230066 Vib (V=0) 9 0.124775D+01 0.096127 0.221341 Vib (V=0) 10 0.116835D+01 0.067573 0.155592 Vib (V=0) 11 0.114559D+01 0.059030 0.135922 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110321D+01 0.042657 0.098222 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025088 0.057768 Vib (V=0) 16 0.105740D+01 0.024241 0.055817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750680D+06 5.875455 13.528735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008927 0.000028299 0.000001056 2 6 0.000019620 0.000014234 -0.000000449 3 6 -0.000003904 -0.000027525 -0.000010314 4 1 0.000000416 -0.000000439 0.000000106 5 6 0.000013647 -0.000006842 0.000027397 6 1 -0.000007281 -0.000000079 0.000003224 7 1 -0.000016991 -0.000011606 -0.000004622 8 1 -0.000008697 0.000004204 0.000011991 9 6 -0.000020498 0.000022608 -0.000013556 10 6 0.000017215 -0.000020735 0.000006127 11 6 -0.000000996 -0.000003881 0.000001159 12 1 0.000000246 0.000000574 -0.000000505 13 1 -0.000000108 -0.000000040 0.000000086 14 6 -0.000005555 0.000000392 0.000004788 15 1 0.000000468 -0.000000021 0.000000168 16 1 -0.000000462 -0.000000272 -0.000000392 17 8 -0.000015807 -0.000024183 -0.000042079 18 16 0.000034673 0.000024856 0.000018640 19 8 0.000002942 0.000000455 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042079 RMS 0.000013777 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049688 RMS 0.000012203 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 --- -0.07488 0.00215 0.01082 0.01160 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01960 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05448 0.07220 0.07906 0.08497 0.08532 Eigenvalues --- 0.08610 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15127 0.16089 Eigenvalues --- 0.18495 0.22379 0.25908 0.26453 0.26828 Eigenvalues --- 0.26898 0.27051 0.27603 0.27924 0.28068 Eigenvalues --- 0.28536 0.36631 0.37092 0.39172 0.44807 Eigenvalues --- 0.50191 0.53864 0.62498 0.75611 0.76646 Eigenvalues --- 0.81709 Eigenvectors required to have negative eigenvalues: R7 R18 D5 D4 R9 1 -0.76469 0.23235 -0.18916 0.18348 -0.16933 D3 R4 R1 D11 D6 1 0.16468 0.16221 0.15553 -0.15024 -0.14117 Angle between quadratic step and forces= 73.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036291 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00002 0.00000 0.00003 0.00003 2.62153 R2 2.06062 0.00001 0.00000 0.00001 0.00001 2.06064 R3 2.79573 -0.00001 0.00000 -0.00005 -0.00005 2.79568 R4 2.63209 0.00003 0.00000 0.00005 0.00005 2.63214 R5 2.06298 0.00001 0.00000 0.00006 0.00006 2.06304 R6 2.81129 0.00002 0.00000 0.00003 0.00003 2.81132 R7 3.62432 0.00003 0.00000 -0.00007 -0.00007 3.62425 R8 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R9 2.66458 -0.00001 0.00000 -0.00005 -0.00005 2.66454 R10 2.04930 0.00000 0.00000 -0.00001 -0.00001 2.04929 R11 2.80997 0.00001 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53482 0.00000 0.00000 0.00001 0.00001 2.53484 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R18 2.78065 0.00005 0.00000 0.00014 0.00014 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A2 2.08799 -0.00001 0.00000 -0.00001 -0.00001 2.08798 A3 2.02902 0.00000 0.00000 -0.00003 -0.00003 2.02899 A4 2.11145 0.00000 0.00000 -0.00010 -0.00010 2.11134 A5 2.08641 -0.00001 0.00000 0.00006 0.00006 2.08647 A6 1.67327 0.00001 0.00000 0.00013 0.00013 1.67340 A7 2.04585 0.00000 0.00000 -0.00005 -0.00005 2.04579 A8 1.66819 -0.00002 0.00000 0.00022 0.00022 1.66841 A9 1.63239 0.00002 0.00000 -0.00003 -0.00003 1.63235 A10 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A11 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A12 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A15 2.10171 0.00000 0.00000 0.00004 0.00004 2.10176 A16 2.01015 -0.00001 0.00000 -0.00008 -0.00008 2.01007 A17 2.10673 0.00000 0.00000 0.00001 0.00001 2.10675 A18 2.16624 0.00001 0.00000 0.00006 0.00006 2.16630 A19 2.01135 0.00001 0.00000 0.00008 0.00008 2.01144 A20 2.11890 -0.00001 0.00000 -0.00003 -0.00003 2.11887 A21 2.15282 -0.00001 0.00000 -0.00005 -0.00005 2.15277 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.09595 0.00005 0.00000 -0.00013 -0.00013 2.09583 A29 2.28117 0.00000 0.00000 -0.00009 -0.00009 2.28108 D1 -0.02858 0.00000 0.00000 -0.00019 -0.00019 -0.02877 D2 -3.04064 -0.00001 0.00000 -0.00031 -0.00031 -3.04095 D3 -2.77941 0.00000 0.00000 -0.00003 -0.00003 -2.77944 D4 0.49172 -0.00001 0.00000 -0.00016 -0.00016 0.49156 D5 -0.47609 0.00000 0.00000 -0.00016 -0.00016 -0.47625 D6 2.64997 0.00000 0.00000 -0.00034 -0.00034 2.64963 D7 3.04037 0.00001 0.00000 -0.00002 -0.00002 3.04035 D8 -0.11676 0.00000 0.00000 -0.00019 -0.00019 -0.11695 D9 2.91624 0.00001 0.00000 0.00033 0.00033 2.91657 D10 -0.06317 0.00000 0.00000 0.00014 0.00014 -0.06303 D11 -0.53178 0.00000 0.00000 -0.00003 -0.00003 -0.53181 D12 2.77199 -0.00001 0.00000 -0.00022 -0.00022 2.77177 D13 1.16878 0.00003 0.00000 0.00002 0.00002 1.16880 D14 -1.81063 0.00002 0.00000 -0.00018 -0.00018 -1.81080 D15 0.51223 0.00000 0.00000 -0.00028 -0.00028 0.51195 D16 -2.61724 0.00001 0.00000 -0.00024 -0.00024 -2.61748 D17 -2.92446 -0.00002 0.00000 -0.00064 -0.00064 -2.92510 D18 0.22925 -0.00001 0.00000 -0.00059 -0.00059 0.22865 D19 -1.21192 -0.00003 0.00000 -0.00042 -0.00042 -1.21234 D20 1.94179 -0.00002 0.00000 -0.00037 -0.00037 1.94142 D21 -1.12053 0.00000 0.00000 0.00016 0.00016 -1.12037 D22 3.03336 0.00000 0.00000 0.00020 0.00020 3.03355 D23 0.97727 0.00000 0.00000 0.00023 0.00023 0.97750 D24 0.02210 0.00001 0.00000 0.00023 0.00023 0.02233 D25 3.00243 0.00002 0.00000 0.00041 0.00041 3.00284 D26 -2.99141 0.00000 0.00000 0.00010 0.00010 -2.99131 D27 -0.01109 0.00001 0.00000 0.00029 0.00029 -0.01080 D28 -0.01330 0.00000 0.00000 0.00036 0.00036 -0.01294 D29 -3.13902 0.00001 0.00000 0.00054 0.00054 -3.13848 D30 3.11571 -0.00001 0.00000 0.00031 0.00031 3.11602 D31 -0.01001 0.00000 0.00000 0.00049 0.00049 -0.00952 D32 3.12214 0.00000 0.00000 0.00004 0.00004 3.12218 D33 -0.02152 0.00000 0.00000 0.00000 0.00000 -0.02153 D34 -0.00621 0.00001 0.00000 0.00009 0.00009 -0.00612 D35 3.13331 0.00000 0.00000 0.00005 0.00005 3.13336 D36 -3.13218 0.00000 0.00000 0.00010 0.00010 -3.13208 D37 0.01975 0.00000 0.00000 0.00011 0.00011 0.01985 D38 -0.00740 0.00000 0.00000 -0.00010 -0.00010 -0.00750 D39 -3.13866 0.00000 0.00000 -0.00009 -0.00009 -3.13875 D40 -1.84473 -0.00001 0.00000 -0.00021 -0.00021 -1.84495 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-2.934780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4794 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3928 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4877 -DE/DX = 0.0 ! ! R7 R(2,17) 1.9179 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0904 -DE/DX = 0.0 ! ! R9 R(3,5) 1.41 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.34 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0806 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(14,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(3,1,8) 120.4432 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.6333 -DE/DX = 0.0 ! ! A3 A(8,1,10) 116.2542 -DE/DX = 0.0 ! ! A4 A(5,2,7) 120.9769 -DE/DX = 0.0 ! ! A5 A(5,2,9) 119.5423 -DE/DX = 0.0 ! ! A6 A(5,2,17) 95.8713 -DE/DX = 0.0 ! ! A7 A(7,2,9) 117.2184 -DE/DX = 0.0 ! ! A8 A(7,2,17) 95.5803 -DE/DX = 0.0 ! ! A9 A(9,2,17) 93.5289 -DE/DX = 0.0 ! ! A10 A(1,3,4) 120.5008 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.7079 -DE/DX = 0.0 ! ! A12 A(4,3,5) 119.3782 -DE/DX = 0.0 ! ! A13 A(2,5,3) 117.9558 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.9622 -DE/DX = 0.0 ! ! A15 A(3,5,6) 120.4193 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.173 -DE/DX = 0.0 ! ! A17 A(2,9,11) 120.7069 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.1162 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.2419 -DE/DX = 0.0 ! ! A20 A(1,10,14) 121.404 -DE/DX = 0.0 ! ! A21 A(9,10,14) 123.3477 -DE/DX = 0.0 ! ! A22 A(9,11,12) 123.4154 -DE/DX = 0.0 ! ! A23 A(9,11,13) 123.5076 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.077 -DE/DX = 0.0 ! ! A25 A(10,14,15) 123.6917 -DE/DX = 0.0 ! ! A26 A(10,14,16) 123.2966 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0094 -DE/DX = 0.0 ! ! A28 A(2,17,18) 120.0894 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.7016 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -1.6375 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -174.2156 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -159.2485 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 28.1734 -DE/DX = 0.0 ! ! D5 D(3,1,10,9) -27.2782 -DE/DX = 0.0 ! ! D6 D(3,1,10,14) 151.8318 -DE/DX = 0.0 ! ! D7 D(8,1,10,9) 174.2003 -DE/DX = 0.0 ! ! D8 D(8,1,10,14) -6.6897 -DE/DX = 0.0 ! ! D9 D(7,2,5,3) 167.0882 -DE/DX = 0.0 ! ! D10 D(7,2,5,6) -3.6192 -DE/DX = 0.0 ! ! D11 D(9,2,5,3) -30.469 -DE/DX = 0.0 ! ! D12 D(9,2,5,6) 158.8236 -DE/DX = 0.0 ! ! D13 D(17,2,5,3) 66.9661 -DE/DX = 0.0 ! ! D14 D(17,2,5,6) -103.7413 -DE/DX = 0.0 ! ! D15 D(5,2,9,10) 29.3487 -DE/DX = 0.0 ! ! D16 D(5,2,9,11) -149.957 -DE/DX = 0.0 ! ! D17 D(7,2,9,10) -167.5595 -DE/DX = 0.0 ! ! D18 D(7,2,9,11) 13.1348 -DE/DX = 0.0 ! ! D19 D(17,2,9,10) -69.4379 -DE/DX = 0.0 ! ! D20 D(17,2,9,11) 111.2564 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) -64.2016 -DE/DX = 0.0 ! ! D22 D(7,2,17,18) 173.7985 -DE/DX = 0.0 ! ! D23 D(9,2,17,18) 55.9937 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 1.2665 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 172.0264 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) -171.3953 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.6354 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -0.7618 -DE/DX = 0.0 ! ! D29 D(2,9,10,14) -179.8525 -DE/DX = 0.0 ! ! D30 D(11,9,10,1) 178.5172 -DE/DX = 0.0 ! ! D31 D(11,9,10,14) -0.5735 -DE/DX = 0.0 ! ! D32 D(2,9,11,12) 178.8855 -DE/DX = 0.0 ! ! D33 D(2,9,11,13) -1.2333 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -0.3555 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 179.5257 -DE/DX = 0.0 ! ! D36 D(1,10,14,15) -179.4605 -DE/DX = 0.0 ! ! D37 D(1,10,14,16) 1.1314 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) -0.4241 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) -179.8322 -DE/DX = 0.0 ! ! 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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 Thu Mar 08 10:39:35 2018.