Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10536. 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 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to 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 -2.01238 1.43963 0. C -1.50509 2.13621 -1.07268 C -1.10444 3.55882 -0.9279 C -1.79376 4.31421 0.1516 C -2.75249 3.53697 0.96502 C -2.66168 2.16967 1.04016 H 0.32829 3.53416 -2.51138 H -2.06146 0.35562 -0.00136 H -1.1854 1.62392 -1.98163 C -0.16417 4.08701 -1.72441 H -3.33344 4.10153 1.69547 H -3.18001 1.61433 1.82227 H 0.17837 5.10942 -1.6472 C -1.55879 5.6102 0.40843 H -0.85728 6.21319 -0.14887 H -2.05937 6.16066 1.1915 S -4.16416 3.51887 -0.98314 O -3.29633 2.67392 -1.78142 O -4.58149 4.87106 -1.11207 Add virtual bond connecting atoms O18 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.427 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.485 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0913 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3407 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4782 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3419 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3724 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.081 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4506 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.421 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4896 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4286 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.4318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5602 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3125 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 94.7132 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.865 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 91.0674 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.3604 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.6174 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5769 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7985 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6616 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.2564 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 121.069 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7361 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 116.219 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.9474 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.9926 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 118.5934 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 121.0156 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4194 calculate D2E/DX2 analytically ! ! A23 A(3,10,13) 123.531 calculate D2E/DX2 analytically ! ! A24 A(7,10,13) 113.0495 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 123.6561 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 123.3503 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.992 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.8465 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.8277 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.8819 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.354 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -68.1545 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -163.4138 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.3504 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) 102.5499 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.8967 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 171.9334 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -171.7911 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) 1.039 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -25.7194 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 153.3376 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 166.9471 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.9959 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) 70.3908 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) -110.5522 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 62.7728 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) -58.0106 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) -175.1206 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 1.9465 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -179.3559 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -177.0764 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,14) 1.6212 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.4371 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,13) -178.6714 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5862 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,13) 0.3053 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 21.9904 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,11) -174.3229 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,6) -156.7381 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,11) 6.9486 calculate D2E/DX2 analytically ! ! D32 D(3,4,14,15) 0.4265 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,16) 179.934 calculate D2E/DX2 analytically ! ! D34 D(5,4,14,15) 179.0559 calculate D2E/DX2 analytically ! ! D35 D(5,4,14,16) -1.4366 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -23.4974 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) 163.8492 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 173.5892 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 0.9358 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) 109.544 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 -2.012384 1.439628 0.000000 2 6 0 -1.505090 2.136209 -1.072681 3 6 0 -1.104436 3.558824 -0.927900 4 6 0 -1.793759 4.314212 0.151597 5 6 0 -2.752493 3.536965 0.965023 6 6 0 -2.661677 2.169669 1.040156 7 1 0 0.328289 3.534155 -2.511383 8 1 0 -2.061459 0.355619 -0.001361 9 1 0 -1.185405 1.623920 -1.981630 10 6 0 -0.164171 4.087012 -1.724411 11 1 0 -3.333437 4.101525 1.695467 12 1 0 -3.180011 1.614330 1.822267 13 1 0 0.178365 5.109416 -1.647200 14 6 0 -1.558786 5.610204 0.408432 15 1 0 -0.857280 6.213186 -0.148866 16 1 0 -2.059370 6.160661 1.191502 17 16 0 -4.164164 3.518867 -0.983140 18 8 0 -3.296335 2.673919 -1.781418 19 8 0 -4.581490 4.871063 -1.112074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375942 0.000000 3 C 2.485228 1.485032 0.000000 4 C 2.886869 2.515131 1.486974 0.000000 5 C 2.424428 2.769543 2.509926 1.478156 0.000000 6 C 1.427048 2.408920 2.868448 2.478282 1.372367 7 H 4.021547 2.717608 2.135586 3.493285 4.645065 8 H 1.085120 2.151226 3.469134 3.970582 3.395937 9 H 2.155160 1.091250 2.204712 3.486893 3.846852 10 C 3.660345 2.455290 1.340713 2.495312 3.772932 11 H 3.421328 3.855900 3.484971 2.190748 1.090767 12 H 2.171297 3.385032 3.956322 3.464419 2.148061 13 H 4.580392 3.464687 2.137126 2.785192 4.229213 14 C 4.215006 3.776933 2.490056 1.341928 2.456227 15 H 4.913581 4.230229 2.777340 2.138545 3.463342 16 H 4.869295 4.650803 3.489028 2.135726 2.723140 17 S 3.149596 2.998405 3.060487 2.745728 2.405926 18 O 2.519019 2.000000 2.513160 2.947006 2.929770 19 O 4.428517 4.116457 3.720994 3.111011 3.072357 6 7 8 9 10 6 C 0.000000 7 H 4.838920 0.000000 8 H 2.176189 4.702573 0.000000 9 H 3.407112 2.494174 2.509487 0.000000 10 C 4.190056 1.080506 4.526798 2.678788 0.000000 11 H 2.147734 5.606044 4.304528 4.926826 4.662620 12 H 1.090307 5.896984 2.482163 4.295134 5.271468 13 H 4.891813 1.802980 5.506740 3.757711 1.081019 14 C 3.667796 4.049241 5.294457 4.662861 2.968852 15 H 4.584719 3.763545 5.981881 4.952580 2.735573 16 H 4.039022 5.129406 5.926334 5.604873 4.048993 17 S 2.858589 4.745302 3.923187 3.668898 4.107580 18 O 2.935701 3.796150 3.173017 2.366138 3.436646 19 O 3.951621 5.277435 5.288996 4.778437 4.527958 11 12 13 14 15 11 H 0.000000 12 H 2.495147 0.000000 13 H 4.951971 5.960832 0.000000 14 C 2.661195 4.538095 2.737536 0.000000 15 H 3.740592 5.516332 2.129759 1.079944 0.000000 16 H 2.473311 4.724704 3.764413 1.080179 1.801212 17 S 2.864356 3.530740 4.672085 3.619138 4.346361 18 O 3.758745 3.758032 4.245374 4.054169 4.597894 19 O 3.167351 4.602261 4.795768 3.463381 4.074163 16 17 18 19 16 H 0.000000 17 S 4.017250 0.000000 18 O 4.746125 1.450625 0.000000 19 O 3.651111 1.420992 2.631936 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 0.523255 -2.043223 0.538842 2 6 0 1.030549 -1.346642 -0.533839 3 6 0 1.431204 0.075973 -0.389058 4 6 0 0.741881 0.831361 0.690439 5 6 0 -0.216853 0.054114 1.503865 6 6 0 -0.126038 -1.313182 1.578998 7 1 0 2.863929 0.051303 -1.972541 8 1 0 0.474180 -3.127232 0.537481 9 1 0 1.350234 -1.858931 -1.442788 10 6 0 2.371469 0.604160 -1.185569 11 1 0 -0.797797 0.618674 2.234309 12 1 0 -0.644372 -1.868521 2.361109 13 1 0 2.714005 1.626564 -1.108358 14 6 0 0.976855 2.127353 0.947274 15 1 0 1.678361 2.730335 0.389976 16 1 0 0.476271 2.677810 1.730344 17 16 0 -1.628524 0.036017 -0.444298 18 8 0 -0.760695 -0.808932 -1.242576 19 8 0 -2.045850 1.388213 -0.573232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934433 1.0826457 0.9256618 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 348.6308861838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.819419124616E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.81D-05 Max=9.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.09D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.34D-07 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.38D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.92D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17249 -1.10837 -1.07919 -1.01395 -0.99028 Alpha occ. eigenvalues -- -0.90032 -0.84474 -0.77022 -0.74378 -0.71712 Alpha occ. eigenvalues -- -0.63207 -0.60619 -0.59837 -0.58306 -0.54465 Alpha occ. eigenvalues -- -0.53892 -0.52582 -0.52175 -0.50939 -0.48974 Alpha occ. eigenvalues -- -0.47364 -0.45271 -0.44183 -0.43364 -0.42682 Alpha occ. eigenvalues -- -0.40161 -0.37251 -0.34755 -0.31077 Alpha virt. eigenvalues -- -0.03020 -0.01369 0.02217 0.02998 0.04397 Alpha virt. eigenvalues -- 0.08699 0.10559 0.13674 0.13899 0.15289 Alpha virt. eigenvalues -- 0.16632 0.17864 0.19111 0.19724 0.20823 Alpha virt. eigenvalues -- 0.21264 0.21370 0.21608 0.22015 0.22415 Alpha virt. eigenvalues -- 0.22734 0.22822 0.23828 0.28606 0.29550 Alpha virt. eigenvalues -- 0.30026 0.30830 0.33673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.309495 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.928796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.002053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.943867 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.308837 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028517 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842723 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854738 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330583 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834714 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861920 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840064 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.351689 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840690 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839587 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837616 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.604684 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.602578 Mulliken charges: 1 1 C -0.309495 2 C 0.071204 3 C -0.002053 4 C 0.056133 5 C -0.308837 6 C -0.028517 7 H 0.157277 8 H 0.163151 9 H 0.145262 10 C -0.330583 11 H 0.165286 12 H 0.138080 13 H 0.159936 14 C -0.351689 15 H 0.159310 16 H 0.160413 17 S 1.162384 18 O -0.604684 19 O -0.602578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146343 2 C 0.216466 3 C -0.002053 4 C 0.056133 5 C -0.143551 6 C 0.109564 10 C -0.013370 14 C -0.031966 17 S 1.162384 18 O -0.604684 19 O -0.602578 APT charges: 1 1 C -0.309495 2 C 0.071204 3 C -0.002053 4 C 0.056133 5 C -0.308837 6 C -0.028517 7 H 0.157277 8 H 0.163151 9 H 0.145262 10 C -0.330583 11 H 0.165286 12 H 0.138080 13 H 0.159936 14 C -0.351689 15 H 0.159310 16 H 0.160413 17 S 1.162384 18 O -0.604684 19 O -0.602578 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.146343 2 C 0.216466 3 C -0.002053 4 C 0.056133 5 C -0.143551 6 C 0.109564 10 C -0.013370 14 C -0.031966 17 S 1.162384 18 O -0.604684 19 O -0.602578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5248 Y= -0.8971 Z= 1.4513 Tot= 1.7850 N-N= 3.486308861838D+02 E-N=-6.255973295743D+02 KE=-3.454503586584D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.307 -17.675 121.718 -23.081 5.070 71.289 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 -0.000015200 -0.000018245 0.000002559 2 6 0.008819746 -0.002614902 0.003479083 3 6 -0.000002776 -0.000015884 -0.000005819 4 6 0.000008884 -0.000043783 0.000020404 5 6 0.003055974 0.000108452 0.004182681 6 6 -0.000007358 0.000006826 -0.000011948 7 1 -0.000002129 0.000002283 -0.000000406 8 1 0.000016639 0.000008658 0.000005116 9 1 0.000003117 -0.000012663 0.000007544 10 6 -0.000001631 -0.000003675 -0.000006271 11 1 0.000003890 -0.000035891 0.000025510 12 1 -0.000007562 0.000003914 -0.000007265 13 1 0.000002828 0.000002188 0.000001448 14 6 0.000014765 0.000019407 0.000020183 15 1 -0.000001788 0.000005296 -0.000004799 16 1 -0.000003769 0.000002137 -0.000008075 17 16 -0.003087989 -0.000089823 -0.004193001 18 8 -0.008798783 0.002639083 -0.003501909 19 8 0.000003143 0.000036621 -0.000005037 ------------------------------------------------------------------- Cartesian Forces: Max 0.008819746 RMS 0.002083165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014155107 RMS 0.002587533 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 --- -0.02624 0.00180 0.00759 0.01052 0.01182 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02084 Eigenvalues --- 0.02365 0.02870 0.03583 0.04085 0.04440 Eigenvalues --- 0.04553 0.06595 0.07801 0.08019 0.08538 Eigenvalues --- 0.08596 0.10175 0.10464 0.10682 0.10804 Eigenvalues --- 0.10931 0.13737 0.14503 0.14873 0.15681 Eigenvalues --- 0.17927 0.19063 0.26020 0.26378 0.26848 Eigenvalues --- 0.26902 0.27267 0.27933 0.27995 0.28054 Eigenvalues --- 0.30256 0.36910 0.37432 0.39225 0.45775 Eigenvalues --- 0.50314 0.57521 0.60770 0.72272 0.75611 Eigenvalues --- 0.77209 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 0.76641 -0.21744 0.21231 -0.19917 0.18329 D11 D30 D4 D12 R18 1 0.17805 -0.17766 -0.16324 0.14474 -0.14242 RFO step: Lambda0=4.798298858D-03 Lambda=-1.53709862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04994754 RMS(Int)= 0.00438745 Iteration 2 RMS(Cart)= 0.00601527 RMS(Int)= 0.00072423 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00072419 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60015 0.00083 0.00000 0.03605 0.03605 2.63621 R2 2.69673 0.00071 0.00000 -0.03661 -0.03656 2.66017 R3 2.05058 -0.00001 0.00000 -0.00177 -0.00177 2.04881 R4 2.80630 0.00052 0.00000 0.00789 0.00789 2.81419 R5 2.06216 0.00000 0.00000 0.00052 0.00052 2.06269 R6 3.77945 0.01407 0.00000 -0.23386 -0.23386 3.54560 R7 2.80997 0.00098 0.00000 -0.00002 -0.00007 2.80990 R8 2.53358 0.00000 0.00000 -0.00185 -0.00185 2.53173 R9 2.79331 0.00038 0.00000 0.00219 0.00214 2.79545 R10 2.53588 0.00003 0.00000 -0.00125 -0.00125 2.53462 R11 2.59340 -0.00010 0.00000 0.02980 0.02984 2.62324 R12 2.06125 0.00000 0.00000 -0.00114 -0.00114 2.06011 R13 2.06038 0.00000 0.00000 0.00053 0.00053 2.06091 R14 2.04186 0.00000 0.00000 0.00022 0.00022 2.04208 R15 2.04283 0.00000 0.00000 0.00123 0.00123 2.04406 R16 2.04080 0.00000 0.00000 -0.00087 -0.00087 2.03993 R17 2.04124 0.00000 0.00000 -0.00039 -0.00039 2.04085 R18 2.74128 -0.00050 0.00000 0.04237 0.04237 2.78365 R19 2.68529 0.00003 0.00000 0.01074 0.01074 2.69602 A1 2.06803 0.00131 0.00000 -0.01180 -0.01342 2.05462 A2 2.11933 -0.00083 0.00000 -0.01025 -0.00947 2.10986 A3 2.08448 -0.00027 0.00000 0.01994 0.02065 2.10513 A4 2.10417 -0.00197 0.00000 -0.02545 -0.02858 2.07560 A5 2.11730 0.00059 0.00000 -0.00419 -0.00502 2.11228 A6 1.65306 0.00365 0.00000 0.03073 0.03160 1.68466 A7 2.03968 0.00098 0.00000 0.00863 0.00739 2.04707 A8 1.58943 0.00308 0.00000 0.06052 0.06122 1.65064 A9 1.66435 -0.00506 0.00000 0.00248 0.00212 1.66647 A10 2.01790 0.00080 0.00000 -0.00932 -0.01080 2.00710 A11 2.10446 -0.00037 0.00000 0.00218 0.00291 2.10738 A12 2.16069 -0.00044 0.00000 0.00720 0.00793 2.16862 A13 2.01868 0.00048 0.00000 -0.00944 -0.01098 2.00770 A14 2.15123 -0.00024 0.00000 0.00201 0.00277 2.15400 A15 2.11305 -0.00025 0.00000 0.00755 0.00831 2.12136 A16 2.10724 -0.00069 0.00000 -0.02239 -0.02575 2.08150 A17 2.02840 0.00042 0.00000 0.00163 0.00018 2.02858 A18 2.11093 0.00040 0.00000 -0.00826 -0.00951 2.10142 A19 2.09427 0.00026 0.00000 -0.00561 -0.00716 2.08710 A20 2.06984 -0.00011 0.00000 0.01507 0.01582 2.08567 A21 2.11212 -0.00003 0.00000 -0.01053 -0.00979 2.10233 A22 2.15408 0.00000 0.00000 0.00199 0.00199 2.15607 A23 2.15602 0.00000 0.00000 -0.00255 -0.00255 2.15348 A24 1.97309 0.00000 0.00000 0.00055 0.00055 1.97364 A25 2.15821 0.00000 0.00000 0.00069 0.00069 2.15890 A26 2.15287 0.00000 0.00000 -0.00120 -0.00120 2.15167 A27 1.97208 0.00000 0.00000 0.00050 0.00050 1.97258 A28 2.31861 -0.00002 0.00000 -0.04074 -0.04074 2.27787 A29 2.09139 0.01416 0.00000 0.01847 0.01847 2.10986 D1 0.45172 0.00014 0.00000 0.11876 0.11818 0.56991 D2 -2.92088 -0.00179 0.00000 0.01135 0.01167 -2.90921 D3 -1.18952 -0.00539 0.00000 0.03287 0.03309 -1.15643 D4 -2.85211 0.00154 0.00000 0.10565 0.10517 -2.74694 D5 0.05848 -0.00039 0.00000 -0.00176 -0.00135 0.05713 D6 1.78983 -0.00398 0.00000 0.01976 0.02008 1.80991 D7 -0.01565 -0.00071 0.00000 -0.01496 -0.01489 -0.03054 D8 3.00080 0.00034 0.00000 -0.02531 -0.02539 2.97542 D9 -2.99832 -0.00203 0.00000 0.00068 0.00094 -2.99738 D10 0.01813 -0.00098 0.00000 -0.00967 -0.00955 0.00858 D11 -0.44889 -0.00018 0.00000 -0.09840 -0.09767 -0.54656 D12 2.67625 -0.00116 0.00000 -0.09472 -0.09416 2.58209 D13 2.91378 0.00170 0.00000 0.00579 0.00626 2.92004 D14 -0.24427 0.00072 0.00000 0.00947 0.00978 -0.23450 D15 1.22855 0.00573 0.00000 -0.02865 -0.02898 1.19957 D16 -1.92950 0.00476 0.00000 -0.02497 -0.02547 -1.95497 D17 1.09559 -0.00024 0.00000 0.04252 0.04277 1.13836 D18 -1.01248 0.00115 0.00000 0.05946 0.05934 -0.95314 D19 -3.05643 0.00016 0.00000 0.04364 0.04352 -3.01291 D20 0.03397 0.00100 0.00000 -0.01813 -0.01810 0.01587 D21 -3.13035 0.00005 0.00000 -0.01238 -0.01253 3.14031 D22 -3.09057 0.00200 0.00000 -0.02188 -0.02169 -3.11226 D23 0.02829 0.00106 0.00000 -0.01613 -0.01612 0.01218 D24 0.02508 0.00052 0.00000 -0.00308 -0.00300 0.02208 D25 -3.11840 0.00052 0.00000 -0.00220 -0.00211 -3.12052 D26 -3.13437 -0.00052 0.00000 0.00075 0.00067 -3.13370 D27 0.00533 -0.00052 0.00000 0.00163 0.00155 0.00688 D28 0.38381 -0.00118 0.00000 0.11961 0.11917 0.50297 D29 -3.04251 -0.00060 0.00000 0.00835 0.00818 -3.03433 D30 -2.73560 -0.00025 0.00000 0.11407 0.11378 -2.62181 D31 0.12128 0.00032 0.00000 0.00281 0.00279 0.12407 D32 0.00744 0.00050 0.00000 0.00032 0.00039 0.00784 D33 3.14044 0.00049 0.00000 -0.00117 -0.00109 3.13935 D34 3.12511 -0.00049 0.00000 0.00615 0.00607 3.13119 D35 -0.02507 -0.00050 0.00000 0.00467 0.00459 -0.02048 D36 -0.41011 0.00106 0.00000 -0.10752 -0.10705 -0.51716 D37 2.85971 -0.00001 0.00000 -0.09878 -0.09832 2.76139 D38 3.02970 0.00047 0.00000 0.00756 0.00724 3.03694 D39 0.01633 -0.00060 0.00000 0.01630 0.01597 0.03230 D40 1.91190 -0.00002 0.00000 -0.09701 -0.09701 1.81490 Item Value Threshold Converged? Maximum Force 0.014155 0.000450 NO RMS Force 0.002588 0.000300 NO Maximum Displacement 0.159292 0.001800 NO RMS Displacement 0.051841 0.001200 NO Predicted change in Energy= 1.978242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998549 1.452553 0.016169 2 6 0 -1.572405 2.160444 -1.107829 3 6 0 -1.130442 3.573138 -0.944447 4 6 0 -1.813177 4.323403 0.142733 5 6 0 -2.811363 3.545531 0.908789 6 6 0 -2.649820 2.172636 1.035459 7 1 0 0.309633 3.532747 -2.521381 8 1 0 -1.979663 0.368643 0.031429 9 1 0 -1.260645 1.640342 -2.015424 10 6 0 -0.174072 4.086708 -1.729612 11 1 0 -3.397420 4.101922 1.640517 12 1 0 -3.132003 1.632213 1.850823 13 1 0 0.192463 5.100063 -1.635928 14 6 0 -1.545016 5.604089 0.437562 15 1 0 -0.817741 6.200871 -0.091784 16 1 0 -2.043675 6.147566 1.226428 17 16 0 -4.162239 3.501865 -0.962833 18 8 0 -3.281759 2.610244 -1.737192 19 8 0 -4.497196 4.874416 -1.161099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395020 0.000000 3 C 2.484607 1.489205 0.000000 4 C 2.879611 2.510033 1.486937 0.000000 5 C 2.416195 2.742304 2.502147 1.479291 0.000000 6 C 1.407703 2.398887 2.861808 2.474415 1.388158 7 H 4.011741 2.724594 2.135924 3.496993 4.637547 8 H 1.084182 2.162017 3.455763 3.959827 3.399133 9 H 2.169594 1.091526 2.213515 3.487370 3.819096 10 C 3.649006 2.460172 1.339732 2.499673 3.769528 11 H 3.408006 3.827979 3.478626 2.191401 1.090165 12 H 2.164013 3.386000 3.948034 3.449547 2.156624 13 H 4.564459 3.469151 2.135351 2.790955 4.232626 14 C 4.197442 3.774609 2.491301 1.341265 2.462388 15 H 4.894128 4.234019 2.780251 2.137938 3.467925 16 H 4.848703 4.644136 3.489179 2.134268 2.731451 17 S 3.136827 2.920218 3.032690 2.723103 2.308623 18 O 2.461941 1.876249 2.486720 2.936965 2.845567 19 O 4.397539 3.990349 3.615977 3.034394 2.982013 6 7 8 9 10 6 C 0.000000 7 H 4.822798 0.000000 8 H 2.170617 4.665755 0.000000 9 H 3.394265 2.510570 2.514719 0.000000 10 C 4.175958 1.080621 4.492820 2.692032 0.000000 11 H 2.155724 5.602463 4.305412 4.898070 4.663472 12 H 1.090585 5.879886 2.496937 4.295337 5.252944 13 H 4.876958 1.803950 5.466676 3.771632 1.081671 14 C 3.654169 4.060237 5.269133 4.670043 2.979694 15 H 4.566604 3.780582 5.948120 4.969405 2.750723 16 H 4.025414 5.140176 5.901532 5.606944 4.059646 17 S 2.836800 4.735785 3.945792 3.604506 4.103105 18 O 2.877228 3.789995 3.138192 2.258988 3.440599 19 O 3.941736 5.172625 5.297366 4.654500 4.430925 11 12 13 14 15 11 H 0.000000 12 H 2.492817 0.000000 13 H 4.961717 5.935949 0.000000 14 C 2.671144 4.504624 2.751770 0.000000 15 H 3.749827 5.477424 2.148644 1.079483 0.000000 16 H 2.487721 4.686443 3.780299 1.079972 1.800955 17 S 2.778930 3.531805 4.687294 3.637349 4.385092 18 O 3.694239 3.721939 4.275473 4.087657 4.655250 19 O 3.107299 4.631124 4.719034 3.435623 4.054788 16 17 18 19 16 H 0.000000 17 S 4.034961 0.000000 18 O 4.777923 1.473046 0.000000 19 O 3.652528 1.426675 2.633561 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 0.377396 -2.055232 0.581149 2 6 0 0.862326 -1.394396 -0.547664 3 6 0 1.410256 -0.017929 -0.396536 4 6 0 0.781284 0.794251 0.678518 5 6 0 -0.277491 0.103458 1.446698 6 6 0 -0.222161 -1.276296 1.588828 7 1 0 2.851222 -0.185656 -1.964227 8 1 0 0.313188 -3.137179 0.607964 9 1 0 1.138094 -1.946758 -1.447818 10 6 0 2.407210 0.412340 -1.181287 11 1 0 -0.823053 0.711044 2.168959 12 1 0 -0.748538 -1.769269 2.406924 13 1 0 2.849735 1.395664 -1.096093 14 6 0 1.145137 2.053841 0.961426 15 1 0 1.918705 2.587404 0.430214 16 1 0 0.685427 2.642497 1.741484 17 16 0 -1.617965 0.142667 -0.432485 18 8 0 -0.804282 -0.822132 -1.192056 19 8 0 -1.845852 1.534552 -0.647249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2976278 1.1084033 0.9408008 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 350.0211673455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999229 0.007803 0.003384 0.038327 Ang= 4.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.939446173658E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-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 -0.003276887 -0.001581685 0.005037307 2 6 -0.001847012 0.003107616 -0.004274432 3 6 0.000902901 0.000773873 -0.000413672 4 6 0.000784363 0.000530700 0.000102294 5 6 -0.002456715 0.004052692 -0.001980508 6 6 0.000983707 -0.005379286 -0.001453696 7 1 0.000002677 -0.000001974 0.000012571 8 1 0.000327242 -0.000045872 0.000299922 9 1 0.000571951 -0.000337584 -0.000178387 10 6 -0.000145603 -0.000024005 0.000166697 11 1 0.000098194 0.000092008 0.000379084 12 1 0.000374071 0.000008978 0.000147165 13 1 -0.000036699 0.000016354 -0.000026725 14 6 0.000007017 -0.000146054 -0.000122473 15 1 -0.000057839 0.000023076 -0.000050026 16 1 0.000012909 -0.000016391 0.000004780 17 16 -0.001282705 0.001903646 0.004819363 18 8 0.005176031 -0.003685839 -0.002461717 19 8 -0.000137603 0.000709746 -0.000007548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005379286 RMS 0.001907473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007440722 RMS 0.001437186 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 --- -0.05201 0.00189 0.00848 0.01072 0.01264 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02364 0.02867 0.03586 0.04211 0.04440 Eigenvalues --- 0.04581 0.06588 0.07802 0.08039 0.08537 Eigenvalues --- 0.08595 0.10157 0.10435 0.10681 0.10799 Eigenvalues --- 0.10907 0.13706 0.14499 0.14872 0.15663 Eigenvalues --- 0.17923 0.19033 0.26019 0.26378 0.26848 Eigenvalues --- 0.26902 0.27264 0.27933 0.27989 0.28053 Eigenvalues --- 0.30133 0.36873 0.37397 0.39220 0.45766 Eigenvalues --- 0.50314 0.57459 0.60713 0.72269 0.75611 Eigenvalues --- 0.77208 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 -0.75984 0.21139 -0.20298 0.18178 -0.18138 R18 D30 D11 D4 R2 1 0.17669 0.17085 -0.15768 0.15706 -0.13998 RFO step: Lambda0=9.019568014D-04 Lambda=-5.36079264D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01796403 RMS(Int)= 0.00028709 Iteration 2 RMS(Cart)= 0.00039459 RMS(Int)= 0.00007490 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00007490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 0.00451 0.00000 -0.00573 -0.00574 2.63046 R2 2.66017 -0.00235 0.00000 0.00610 0.00611 2.66628 R3 2.04881 0.00006 0.00000 0.00050 0.00050 2.04930 R4 2.81419 0.00074 0.00000 -0.00305 -0.00306 2.81113 R5 2.06269 0.00047 0.00000 0.00057 0.00057 2.06325 R6 3.54560 -0.00447 0.00000 0.09622 0.09622 3.64182 R7 2.80990 -0.00012 0.00000 0.00017 0.00017 2.81008 R8 2.53173 -0.00022 0.00000 0.00048 0.00048 2.53221 R9 2.79545 0.00080 0.00000 0.00013 0.00015 2.79560 R10 2.53462 -0.00018 0.00000 0.00023 0.00023 2.53485 R11 2.62324 0.00459 0.00000 -0.00325 -0.00323 2.62001 R12 2.06011 0.00025 0.00000 0.00055 0.00055 2.06066 R13 2.06091 -0.00006 0.00000 -0.00036 -0.00036 2.06055 R14 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R15 2.04406 0.00000 0.00000 -0.00028 -0.00028 2.04378 R16 2.03993 0.00000 0.00000 0.00027 0.00027 2.04020 R17 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R18 2.78365 0.00496 0.00000 -0.00510 -0.00510 2.77855 R19 2.69602 0.00072 0.00000 -0.00109 -0.00109 2.69494 A1 2.05462 -0.00091 0.00000 0.00487 0.00463 2.05925 A2 2.10986 0.00068 0.00000 0.00202 0.00207 2.11194 A3 2.10513 0.00020 0.00000 -0.00432 -0.00427 2.10086 A4 2.07560 0.00091 0.00000 0.01233 0.01197 2.08756 A5 2.11228 -0.00009 0.00000 -0.00074 -0.00080 2.11148 A6 1.68466 -0.00203 0.00000 -0.01173 -0.01160 1.67306 A7 2.04707 -0.00065 0.00000 -0.00191 -0.00199 2.04508 A8 1.65064 -0.00067 0.00000 -0.02093 -0.02083 1.62981 A9 1.66647 0.00219 0.00000 0.00309 0.00304 1.66951 A10 2.00710 -0.00024 0.00000 0.00349 0.00329 2.01040 A11 2.10738 0.00021 0.00000 -0.00075 -0.00065 2.10673 A12 2.16862 0.00004 0.00000 -0.00276 -0.00266 2.16597 A13 2.00770 0.00001 0.00000 0.00466 0.00449 2.01219 A14 2.15400 -0.00012 0.00000 -0.00149 -0.00141 2.15259 A15 2.12136 0.00011 0.00000 -0.00317 -0.00309 2.11827 A16 2.08150 0.00017 0.00000 0.00748 0.00722 2.08872 A17 2.02858 -0.00011 0.00000 0.00059 0.00055 2.02913 A18 2.10142 -0.00019 0.00000 0.00143 0.00140 2.10282 A19 2.08710 0.00001 0.00000 0.00293 0.00276 2.08986 A20 2.08567 -0.00005 0.00000 -0.00280 -0.00274 2.08293 A21 2.10233 0.00004 0.00000 0.00103 0.00110 2.10343 A22 2.15607 0.00000 0.00000 -0.00056 -0.00056 2.15551 A23 2.15348 -0.00001 0.00000 0.00064 0.00064 2.15412 A24 1.97364 0.00001 0.00000 -0.00008 -0.00008 1.97355 A25 2.15890 0.00001 0.00000 -0.00013 -0.00013 2.15876 A26 2.15167 -0.00001 0.00000 0.00032 0.00032 2.15198 A27 1.97258 0.00000 0.00000 -0.00019 -0.00019 1.97240 A28 2.27787 0.00015 0.00000 0.00438 0.00438 2.28224 A29 2.10986 -0.00744 0.00000 -0.01715 -0.01715 2.09271 D1 0.56991 -0.00008 0.00000 -0.04224 -0.04233 0.52757 D2 -2.90921 0.00039 0.00000 -0.00976 -0.00977 -2.91898 D3 -1.15643 0.00169 0.00000 -0.01367 -0.01365 -1.17008 D4 -2.74694 -0.00027 0.00000 -0.02627 -0.02634 -2.77328 D5 0.05713 0.00020 0.00000 0.00621 0.00623 0.06336 D6 1.80991 0.00150 0.00000 0.00229 0.00235 1.81226 D7 -0.03054 0.00026 0.00000 0.00807 0.00804 -0.02250 D8 2.97542 0.00023 0.00000 0.01781 0.01778 2.99320 D9 -2.99738 0.00039 0.00000 -0.00852 -0.00851 -3.00589 D10 0.00858 0.00037 0.00000 0.00123 0.00123 0.00981 D11 -0.54656 0.00010 0.00000 0.03872 0.03882 -0.50774 D12 2.58209 0.00045 0.00000 0.03789 0.03797 2.62006 D13 2.92004 -0.00044 0.00000 0.00735 0.00738 2.92742 D14 -0.23450 -0.00009 0.00000 0.00652 0.00653 -0.22797 D15 1.19957 -0.00247 0.00000 0.01532 0.01526 1.21483 D16 -1.95497 -0.00212 0.00000 0.01448 0.01442 -1.94055 D17 1.13836 -0.00049 0.00000 -0.02486 -0.02482 1.11354 D18 -0.95314 -0.00098 0.00000 -0.03185 -0.03188 -0.98501 D19 -3.01291 -0.00053 0.00000 -0.02718 -0.02719 -3.04011 D20 0.01587 -0.00055 0.00000 -0.00294 -0.00293 0.01294 D21 3.14031 -0.00008 0.00000 -0.00331 -0.00331 3.13699 D22 -3.11226 -0.00092 0.00000 -0.00209 -0.00207 -3.11433 D23 0.01218 -0.00045 0.00000 -0.00246 -0.00245 0.00972 D24 0.02208 -0.00020 0.00000 0.00066 0.00066 0.02274 D25 -3.12052 -0.00023 0.00000 -0.00075 -0.00075 -3.12127 D26 -3.13370 0.00018 0.00000 -0.00021 -0.00022 -3.13392 D27 0.00688 0.00015 0.00000 -0.00162 -0.00162 0.00525 D28 0.50297 0.00053 0.00000 -0.03109 -0.03112 0.47186 D29 -3.03433 0.00011 0.00000 -0.00582 -0.00583 -3.04016 D30 -2.62181 0.00008 0.00000 -0.03074 -0.03076 -2.65257 D31 0.12407 -0.00035 0.00000 -0.00547 -0.00547 0.11860 D32 0.00784 -0.00018 0.00000 0.00026 0.00027 0.00811 D33 3.13935 -0.00023 0.00000 -0.00017 -0.00016 3.13919 D34 3.13119 0.00032 0.00000 -0.00006 -0.00007 3.13112 D35 -0.02048 0.00026 0.00000 -0.00049 -0.00050 -0.02098 D36 -0.51716 -0.00029 0.00000 0.03025 0.03028 -0.48688 D37 2.76139 -0.00026 0.00000 0.02071 0.02072 2.78211 D38 3.03694 0.00013 0.00000 0.00402 0.00402 3.04096 D39 0.03230 0.00016 0.00000 -0.00552 -0.00554 0.02676 D40 1.81490 -0.00017 0.00000 0.03312 0.03312 1.84801 Item Value Threshold Converged? Maximum Force 0.007441 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.067067 0.001800 NO RMS Displacement 0.017960 0.001200 NO Predicted change in Energy= 1.887242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007504 1.447525 0.012544 2 6 0 -1.547028 2.152695 -1.095748 3 6 0 -1.120977 3.569469 -0.940392 4 6 0 -1.806206 4.321051 0.144430 5 6 0 -2.798296 3.545821 0.921160 6 6 0 -2.659528 2.170914 1.033480 7 1 0 0.314988 3.535974 -2.521100 8 1 0 -2.002684 0.363178 0.026211 9 1 0 -1.225155 1.631446 -1.999508 10 6 0 -0.171941 4.089206 -1.730813 11 1 0 -3.380355 4.104793 1.654544 12 1 0 -3.151057 1.629000 1.841992 13 1 0 0.183821 5.106876 -1.644383 14 6 0 -1.544657 5.605248 0.430347 15 1 0 -0.822384 6.202875 -0.105155 16 1 0 -2.044231 6.151220 1.217011 17 16 0 -4.167728 3.500315 -0.965168 18 8 0 -3.290609 2.630842 -1.763038 19 8 0 -4.523559 4.870945 -1.134034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391982 0.000000 3 C 2.489310 1.487584 0.000000 4 C 2.883585 2.511371 1.487028 0.000000 5 C 2.419459 2.752161 2.505859 1.479369 0.000000 6 C 1.410934 2.402415 2.866926 2.478237 1.386449 7 H 4.021808 2.722534 2.135827 3.495834 4.641313 8 H 1.084444 2.160737 3.462952 3.964510 3.400463 9 H 2.166622 1.091826 2.210998 3.488275 3.830131 10 C 3.658834 2.458505 1.339986 2.498221 3.771732 11 H 3.412031 3.838734 3.482104 2.192066 1.090456 12 H 2.165070 3.387844 3.953265 3.455065 2.155591 13 H 4.575823 3.467567 2.135818 2.788831 4.232248 14 C 4.204218 3.774797 2.490547 1.341387 2.460437 15 H 4.902216 4.232062 2.778778 2.138097 3.466625 16 H 4.855599 4.645888 3.488871 2.134621 2.728415 17 S 3.136309 2.949779 3.047636 2.735252 2.331447 18 O 2.489837 1.927167 2.503012 2.949355 2.878276 19 O 4.400566 4.031140 3.648136 3.053009 2.992709 6 7 8 9 10 6 C 0.000000 7 H 4.831787 0.000000 8 H 2.171162 4.682631 0.000000 9 H 3.398156 2.504262 2.513283 0.000000 10 C 4.184405 1.080610 4.507997 2.687386 0.000000 11 H 2.155273 5.604918 4.306870 4.910644 4.664204 12 H 1.090396 5.889532 2.493618 4.297235 5.262384 13 H 4.886251 1.803765 5.484009 3.766954 1.081521 14 C 3.660787 4.056009 5.277539 4.668766 2.975457 15 H 4.574746 3.773959 5.959231 4.964752 2.744711 16 H 4.031763 5.136039 5.909414 5.607606 4.055495 17 S 2.834884 4.745201 3.938512 3.636105 4.110878 18 O 2.903499 3.793976 3.162667 2.306688 3.442957 19 O 3.932289 5.207459 5.293482 4.703495 4.461371 11 12 13 14 15 11 H 0.000000 12 H 2.493444 0.000000 13 H 4.958874 5.947423 0.000000 14 C 2.668297 4.514843 2.745999 0.000000 15 H 3.747226 5.489484 2.140767 1.079629 0.000000 16 H 2.482847 4.697461 3.773916 1.080047 1.801028 17 S 2.801471 3.523576 4.688107 3.641250 4.385747 18 O 3.722962 3.744249 4.268077 4.087343 4.647594 19 O 3.109674 4.609848 4.740837 3.443885 4.065873 16 17 18 19 16 H 0.000000 17 S 4.037133 0.000000 18 O 4.777784 1.470346 0.000000 19 O 3.648779 1.426099 2.633225 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 0.394818 -2.053483 0.583000 2 6 0 0.907291 -1.394161 -0.530679 3 6 0 1.421793 -0.005449 -0.390419 4 6 0 0.778194 0.802892 0.678981 5 6 0 -0.266895 0.103055 1.457794 6 6 0 -0.216987 -1.276255 1.589155 7 1 0 2.863967 -0.151791 -1.959009 8 1 0 0.330308 -3.135648 0.610856 9 1 0 1.201693 -1.947050 -1.424952 10 6 0 2.407705 0.441997 -1.179933 11 1 0 -0.817317 0.707863 2.179137 12 1 0 -0.747883 -1.774745 2.400710 13 1 0 2.827078 1.435999 -1.103946 14 6 0 1.119136 2.071560 0.950198 15 1 0 1.881901 2.614634 0.412742 16 1 0 0.649817 2.658861 1.725645 17 16 0 -1.622902 0.119396 -0.438683 18 8 0 -0.797389 -0.814933 -1.218089 19 8 0 -1.889293 1.507508 -0.628266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960175 1.0988360 0.9348885 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 349.4366102673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000182 0.000359 -0.006542 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952800269812E-02 A.U. after 16 cycles NFock= 15 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 0.000378791 0.000259404 -0.000818984 2 6 0.000972418 -0.000523338 0.000799855 3 6 -0.000362657 -0.000183155 0.000082020 4 6 -0.000133914 -0.000066320 -0.000109637 5 6 0.000500006 -0.000562182 0.000466821 6 6 -0.000123208 0.000628536 0.000300225 7 1 0.000000209 0.000000296 -0.000007993 8 1 -0.000116467 -0.000003923 -0.000084539 9 1 -0.000227009 0.000088767 0.000021235 10 6 0.000003380 0.000012816 -0.000069171 11 1 -0.000037211 0.000004913 -0.000054100 12 1 -0.000085624 -0.000035157 -0.000042020 13 1 0.000008785 0.000000728 0.000006689 14 6 -0.000029603 0.000037158 -0.000015496 15 1 0.000006643 -0.000001667 0.000008507 16 1 -0.000005122 0.000004542 -0.000002773 17 16 0.000196215 -0.000020774 -0.000678954 18 8 -0.000833363 0.000419535 0.000291984 19 8 -0.000112268 -0.000060178 -0.000093670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972418 RMS 0.000319402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648376 RMS 0.000273292 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 --- -0.06499 0.00183 0.00939 0.01077 0.01314 Eigenvalues --- 0.01689 0.01824 0.01931 0.01987 0.02122 Eigenvalues --- 0.02399 0.02883 0.03616 0.04202 0.04440 Eigenvalues --- 0.04580 0.06617 0.07819 0.08059 0.08538 Eigenvalues --- 0.08595 0.10175 0.10448 0.10682 0.10803 Eigenvalues --- 0.10916 0.13723 0.14534 0.14872 0.15679 Eigenvalues --- 0.17926 0.19124 0.26021 0.26385 0.26848 Eigenvalues --- 0.26902 0.27270 0.27933 0.27995 0.28058 Eigenvalues --- 0.30555 0.36901 0.37414 0.39228 0.45772 Eigenvalues --- 0.50316 0.57492 0.60753 0.72251 0.75611 Eigenvalues --- 0.77206 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.75519 0.20673 -0.19820 0.18764 0.18156 D37 D30 D11 D4 R2 1 -0.17572 0.16867 -0.16383 0.15629 -0.14338 RFO step: Lambda0=3.204939853D-05 Lambda=-1.80775097D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422815 RMS(Int)= 0.00001656 Iteration 2 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63046 -0.00063 0.00000 0.00170 0.00170 2.63216 R2 2.66628 0.00032 0.00000 -0.00175 -0.00175 2.66453 R3 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R4 2.81113 -0.00025 0.00000 0.00025 0.00025 2.81138 R5 2.06325 -0.00013 0.00000 -0.00017 -0.00017 2.06308 R6 3.64182 0.00093 0.00000 -0.01813 -0.01813 3.62369 R7 2.81008 0.00004 0.00000 -0.00006 -0.00006 2.81001 R8 2.53221 0.00006 0.00000 -0.00002 -0.00002 2.53218 R9 2.79560 -0.00004 0.00000 0.00010 0.00010 2.79570 R10 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R11 2.62001 -0.00058 0.00000 0.00146 0.00146 2.62147 R12 2.06066 -0.00001 0.00000 -0.00004 -0.00004 2.06062 R13 2.06055 0.00002 0.00000 0.00004 0.00004 2.06059 R14 2.04206 0.00001 0.00000 0.00003 0.00003 2.04209 R15 2.04378 0.00000 0.00000 0.00008 0.00008 2.04386 R16 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R17 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R18 2.77855 -0.00052 0.00000 0.00214 0.00214 2.78069 R19 2.69494 -0.00002 0.00000 0.00038 0.00038 2.69531 A1 2.05925 0.00023 0.00000 -0.00057 -0.00057 2.05868 A2 2.11194 -0.00015 0.00000 -0.00074 -0.00074 2.11120 A3 2.10086 -0.00008 0.00000 0.00095 0.00095 2.10181 A4 2.08756 -0.00008 0.00000 -0.00106 -0.00106 2.08650 A5 2.11148 -0.00008 0.00000 -0.00019 -0.00019 2.11129 A6 1.67306 0.00045 0.00000 0.00006 0.00006 1.67312 A7 2.04508 0.00018 0.00000 0.00065 0.00065 2.04572 A8 1.62981 -0.00006 0.00000 0.00286 0.00286 1.63268 A9 1.66951 -0.00045 0.00000 -0.00084 -0.00084 1.66868 A10 2.01040 0.00003 0.00000 -0.00039 -0.00040 2.01000 A11 2.10673 -0.00004 0.00000 0.00004 0.00005 2.10678 A12 2.16597 0.00001 0.00000 0.00037 0.00037 2.16634 A13 2.01219 0.00002 0.00000 -0.00074 -0.00074 2.01144 A14 2.15259 0.00001 0.00000 0.00016 0.00016 2.15276 A15 2.11827 -0.00002 0.00000 0.00060 0.00060 2.11887 A16 2.08872 0.00002 0.00000 -0.00088 -0.00089 2.08783 A17 2.02913 0.00001 0.00000 -0.00013 -0.00014 2.02899 A18 2.10282 0.00003 0.00000 -0.00067 -0.00067 2.10214 A19 2.08986 -0.00011 0.00000 -0.00055 -0.00056 2.08930 A20 2.08293 0.00004 0.00000 0.00065 0.00065 2.08358 A21 2.10343 0.00007 0.00000 -0.00030 -0.00030 2.10312 A22 2.15551 0.00000 0.00000 0.00010 0.00010 2.15561 A23 2.15412 0.00000 0.00000 -0.00012 -0.00012 2.15400 A24 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15876 0.00000 0.00000 0.00006 0.00006 2.15882 A26 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A27 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A28 2.28224 -0.00003 0.00000 -0.00110 -0.00110 2.28114 A29 2.09271 0.00165 0.00000 0.00304 0.00304 2.09575 D1 0.52757 -0.00011 0.00000 0.00439 0.00439 0.53196 D2 -2.91898 -0.00003 0.00000 0.00220 0.00220 -2.91678 D3 -1.17008 -0.00029 0.00000 0.00121 0.00121 -1.16887 D4 -2.77328 -0.00006 0.00000 0.00192 0.00192 -2.77135 D5 0.06336 0.00002 0.00000 -0.00027 -0.00026 0.06309 D6 1.81226 -0.00024 0.00000 -0.00126 -0.00126 1.81100 D7 -0.02250 0.00003 0.00000 0.00005 0.00005 -0.02245 D8 2.99320 0.00000 0.00000 -0.00187 -0.00187 2.99133 D9 -3.00589 -0.00001 0.00000 0.00266 0.00266 -3.00322 D10 0.00981 -0.00004 0.00000 0.00074 0.00074 0.01056 D11 -0.50774 0.00007 0.00000 -0.00386 -0.00386 -0.51160 D12 2.62006 0.00001 0.00000 -0.00234 -0.00234 2.61772 D13 2.92742 0.00003 0.00000 -0.00162 -0.00162 2.92579 D14 -0.22797 -0.00003 0.00000 -0.00011 -0.00010 -0.22807 D15 1.21483 0.00055 0.00000 -0.00227 -0.00227 1.21256 D16 -1.94055 0.00049 0.00000 -0.00075 -0.00075 -1.94131 D17 1.11354 0.00031 0.00000 0.00936 0.00936 1.12290 D18 -0.98501 0.00034 0.00000 0.00998 0.00998 -0.97503 D19 -3.04011 0.00022 0.00000 0.00902 0.00902 -3.03109 D20 0.01294 0.00013 0.00000 -0.00079 -0.00079 0.01215 D21 3.13699 0.00004 0.00000 0.00035 0.00035 3.13734 D22 -3.11433 0.00019 0.00000 -0.00237 -0.00237 -3.11670 D23 0.00972 0.00010 0.00000 -0.00122 -0.00122 0.00850 D24 0.02274 0.00004 0.00000 -0.00119 -0.00119 0.02156 D25 -3.12127 0.00004 0.00000 -0.00090 -0.00090 -3.12217 D26 -3.13392 -0.00003 0.00000 0.00047 0.00047 -3.13345 D27 0.00525 -0.00002 0.00000 0.00075 0.00075 0.00601 D28 0.47186 -0.00019 0.00000 0.00522 0.00522 0.47707 D29 -3.04016 -0.00002 0.00000 0.00028 0.00028 -3.03988 D30 -2.65257 -0.00010 0.00000 0.00410 0.00410 -2.64847 D31 0.11860 0.00007 0.00000 -0.00084 -0.00084 0.11777 D32 0.00811 0.00004 0.00000 -0.00047 -0.00047 0.00764 D33 3.13919 0.00004 0.00000 -0.00027 -0.00027 3.13892 D34 3.13112 -0.00006 0.00000 0.00073 0.00073 3.13185 D35 -0.02098 -0.00005 0.00000 0.00093 0.00093 -0.02005 D36 -0.48688 0.00012 0.00000 -0.00503 -0.00503 -0.49191 D37 2.78211 0.00015 0.00000 -0.00316 -0.00316 2.77895 D38 3.04096 -0.00005 0.00000 0.00000 0.00000 3.04096 D39 0.02676 -0.00002 0.00000 0.00188 0.00188 0.02863 D40 1.84801 0.00032 0.00000 -0.00280 -0.00280 1.84522 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.022043 0.001800 NO RMS Displacement 0.004230 0.001200 NO Predicted change in Energy= 6.993919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006604 1.447365 0.013858 2 6 0 -1.549935 2.153463 -1.096544 3 6 0 -1.122450 3.569854 -0.940368 4 6 0 -1.807046 4.320918 0.145164 5 6 0 -2.800213 3.545063 0.919995 6 6 0 -2.658069 2.169898 1.034477 7 1 0 0.311733 3.536728 -2.522782 8 1 0 -2.000603 0.363029 0.026650 9 1 0 -1.230407 1.632406 -2.001138 10 6 0 -0.174302 4.089715 -1.731754 11 1 0 -3.382313 4.103348 1.653835 12 1 0 -3.148455 1.628313 1.843933 13 1 0 0.181752 5.107318 -1.645213 14 6 0 -1.544996 5.604766 0.432130 15 1 0 -0.822359 6.202520 -0.102684 16 1 0 -2.044406 6.150261 1.219209 17 16 0 -4.163111 3.504196 -0.964409 18 8 0 -3.287328 2.626020 -1.756279 19 8 0 -4.515982 4.874212 -1.145699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392880 0.000000 3 C 2.489425 1.487716 0.000000 4 C 2.883465 2.511137 1.486993 0.000000 5 C 2.418933 2.750669 2.505285 1.479423 0.000000 6 C 1.410008 2.401975 2.866708 2.478307 1.387224 7 H 4.021775 2.722753 2.135887 3.496014 4.640797 8 H 1.084428 2.161092 3.462659 3.964391 3.400410 9 H 2.167240 1.091736 2.211468 3.488154 3.828259 10 C 3.658758 2.458644 1.339975 2.498426 3.771449 11 H 3.411208 3.837218 3.481592 2.192005 1.090432 12 H 2.164657 3.387840 3.953051 3.454753 2.156123 13 H 4.575661 3.467714 2.135777 2.789121 4.232381 14 C 4.203810 3.774700 2.490615 1.341375 2.460886 15 H 4.901788 4.232256 2.778975 2.138099 3.466966 16 H 4.855052 4.645602 3.488879 2.134575 2.729071 17 S 3.136572 2.944593 3.041465 2.729327 2.325970 18 O 2.482513 1.917576 2.498646 2.946082 2.871300 19 O 4.402821 4.025212 3.641370 3.051359 2.996262 6 7 8 9 10 6 C 0.000000 7 H 4.831360 0.000000 8 H 2.170888 4.681759 0.000000 9 H 3.397363 2.505345 2.513253 0.000000 10 C 4.184117 1.080625 4.507278 2.688177 0.000000 11 H 2.155542 5.604566 4.306604 4.908674 4.664089 12 H 1.090418 5.889241 2.494199 4.296917 5.262094 13 H 4.886078 1.803822 5.483254 3.767743 1.081563 14 C 3.660611 4.056566 5.277102 4.668983 2.975999 15 H 4.574386 3.774849 5.958578 4.965539 2.745504 16 H 4.031625 5.136579 5.908991 5.607517 4.056023 17 S 2.835674 4.738546 3.940250 3.630311 4.103931 18 O 2.896953 3.790799 3.155254 2.297423 3.440049 19 O 3.939330 5.195388 5.296443 4.694261 4.450740 11 12 13 14 15 11 H 0.000000 12 H 2.493316 0.000000 13 H 4.959257 5.947091 0.000000 14 C 2.668811 4.514028 2.746719 0.000000 15 H 3.747699 5.488480 2.141752 1.079602 0.000000 16 H 2.483696 4.696511 3.774708 1.080032 1.800981 17 S 2.797111 3.526365 4.680954 3.635552 4.379971 18 O 3.717579 3.738480 4.266579 4.086292 4.647774 19 O 3.117182 4.619945 4.729964 3.442385 4.061420 16 17 18 19 16 H 0.000000 17 S 4.032215 0.000000 18 O 4.776888 1.471478 0.000000 19 O 3.650997 1.426299 2.633774 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 0.395704 -2.056411 0.575377 2 6 0 0.903446 -1.390937 -0.537932 3 6 0 1.418842 -0.003084 -0.391200 4 6 0 0.776180 0.799822 0.682800 5 6 0 -0.269205 0.095617 1.457369 6 6 0 -0.215279 -1.284675 1.584954 7 1 0 2.858321 -0.141588 -1.963056 8 1 0 0.332864 -3.138786 0.597753 9 1 0 1.195185 -1.939515 -1.435617 10 6 0 2.403178 0.448352 -1.180390 11 1 0 -0.819509 0.696400 2.182123 12 1 0 -0.744279 -1.786617 2.395649 13 1 0 2.822459 1.442115 -1.100286 14 6 0 1.117222 2.067089 0.960306 15 1 0 1.879772 2.612911 0.425388 16 1 0 0.648282 2.650364 1.738995 17 16 0 -1.619643 0.123758 -0.436215 18 8 0 -0.796157 -0.815397 -1.214098 19 8 0 -1.883759 1.511641 -0.632052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950171 1.1017810 0.9366497 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 349.5525624484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001837 0.000016 0.000025 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953575358386E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005525 0.000010191 0.000047734 2 6 0.000003737 -0.000010295 -0.000039736 3 6 -0.000015387 -0.000017207 0.000018291 4 6 0.000025896 0.000007607 0.000003380 5 6 -0.000001479 0.000097636 -0.000036104 6 6 -0.000004320 -0.000055416 -0.000008733 7 1 0.000000425 -0.000000366 -0.000000635 8 1 -0.000010108 -0.000003688 -0.000004453 9 1 -0.000007643 0.000004694 0.000004873 10 6 -0.000001799 0.000002609 -0.000002032 11 1 -0.000001889 -0.000002263 0.000002108 12 1 -0.000005997 -0.000002623 -0.000004046 13 1 0.000000013 0.000001172 -0.000000212 14 6 -0.000005297 0.000004607 -0.000006538 15 1 -0.000001147 0.000000733 -0.000000440 16 1 0.000001434 -0.000000071 0.000000261 17 16 -0.000111407 -0.000044032 0.000018884 18 8 0.000078838 0.000013604 -0.000039241 19 8 0.000050606 -0.000006892 0.000046639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111407 RMS 0.000028892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130279 RMS 0.000032612 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 --- -0.06738 0.00160 0.00992 0.01083 0.01342 Eigenvalues --- 0.01683 0.01815 0.01928 0.01986 0.02133 Eigenvalues --- 0.02394 0.02888 0.03918 0.04257 0.04448 Eigenvalues --- 0.04576 0.06639 0.07824 0.08083 0.08538 Eigenvalues --- 0.08595 0.10191 0.10447 0.10683 0.10804 Eigenvalues --- 0.10914 0.13727 0.14562 0.14873 0.15693 Eigenvalues --- 0.17926 0.19400 0.26023 0.26386 0.26848 Eigenvalues --- 0.26902 0.27272 0.27933 0.28002 0.28063 Eigenvalues --- 0.30976 0.36927 0.37417 0.39246 0.45782 Eigenvalues --- 0.50316 0.57498 0.60885 0.72238 0.75610 Eigenvalues --- 0.77206 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.75988 0.20163 -0.19417 0.18918 0.18070 D11 D37 D30 D4 R2 1 -0.16705 -0.16628 0.16230 0.14720 -0.14103 RFO step: Lambda0=6.526055348D-08 Lambda=-9.59823866D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162402 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00002 0.00000 -0.00010 -0.00010 2.63206 R2 2.66453 0.00001 0.00000 0.00011 0.00011 2.66464 R3 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81138 0.00001 0.00000 -0.00004 -0.00004 2.81133 R5 2.06308 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R6 3.62369 -0.00003 0.00000 0.00064 0.00064 3.62433 R7 2.81001 -0.00003 0.00000 -0.00004 -0.00004 2.80997 R8 2.53218 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62147 0.00008 0.00000 -0.00004 -0.00004 2.62144 R12 2.06062 0.00000 0.00000 0.00002 0.00002 2.06063 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R15 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00001 0.00001 2.04097 R18 2.78069 0.00004 0.00000 -0.00004 -0.00004 2.78065 R19 2.69531 -0.00003 0.00000 0.00000 0.00000 2.69531 A1 2.05868 -0.00003 0.00000 -0.00001 -0.00001 2.05867 A2 2.11120 0.00001 0.00000 0.00001 0.00001 2.11120 A3 2.10181 0.00002 0.00000 -0.00007 -0.00007 2.10174 A4 2.08650 0.00000 0.00000 -0.00014 -0.00014 2.08637 A5 2.11129 0.00004 0.00000 0.00018 0.00018 2.11147 A6 1.67312 -0.00006 0.00000 0.00030 0.00030 1.67342 A7 2.04572 -0.00003 0.00000 0.00004 0.00004 2.04577 A8 1.63268 0.00003 0.00000 -0.00012 -0.00012 1.63256 A9 1.66868 0.00002 0.00000 -0.00049 -0.00049 1.66819 A10 2.01000 0.00004 0.00000 0.00010 0.00010 2.01010 A11 2.10678 -0.00002 0.00000 -0.00006 -0.00006 2.10672 A12 2.16634 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A13 2.01144 -0.00003 0.00000 -0.00003 -0.00003 2.01141 A14 2.15276 0.00001 0.00000 0.00002 0.00002 2.15277 A15 2.11887 0.00002 0.00000 0.00002 0.00002 2.11889 A16 2.08783 0.00000 0.00000 0.00019 0.00019 2.08802 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02900 A18 2.10214 0.00000 0.00000 0.00002 0.00002 2.10216 A19 2.08930 0.00001 0.00000 0.00003 0.00003 2.08934 A20 2.08358 -0.00001 0.00000 -0.00007 -0.00007 2.08351 A21 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A22 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28114 0.00003 0.00000 0.00004 0.00004 2.28118 A29 2.09575 -0.00012 0.00000 0.00028 0.00028 2.09603 D1 0.53196 0.00000 0.00000 0.00008 0.00008 0.53204 D2 -2.91678 0.00001 0.00000 0.00042 0.00042 -2.91636 D3 -1.16887 0.00000 0.00000 0.00007 0.00007 -1.16880 D4 -2.77135 -0.00001 0.00000 -0.00040 -0.00040 -2.77176 D5 0.06309 -0.00001 0.00000 -0.00006 -0.00006 0.06303 D6 1.81100 -0.00001 0.00000 -0.00041 -0.00041 1.81059 D7 -0.02245 -0.00002 0.00000 0.00010 0.00010 -0.02235 D8 2.99133 -0.00001 0.00000 -0.00009 -0.00009 2.99124 D9 -3.00322 -0.00001 0.00000 0.00057 0.00057 -3.00265 D10 0.01056 0.00000 0.00000 0.00038 0.00038 0.01094 D11 -0.51160 0.00000 0.00000 -0.00091 -0.00091 -0.51251 D12 2.61772 0.00001 0.00000 -0.00098 -0.00098 2.61674 D13 2.92579 -0.00002 0.00000 -0.00127 -0.00127 2.92453 D14 -0.22807 -0.00001 0.00000 -0.00134 -0.00134 -0.22941 D15 1.21256 -0.00005 0.00000 -0.00065 -0.00065 1.21191 D16 -1.94131 -0.00005 0.00000 -0.00072 -0.00072 -1.94203 D17 1.12290 -0.00011 0.00000 -0.00287 -0.00287 1.12002 D18 -0.97503 -0.00010 0.00000 -0.00276 -0.00276 -0.97779 D19 -3.03109 -0.00008 0.00000 -0.00273 -0.00273 -3.03381 D20 0.01215 -0.00002 0.00000 0.00141 0.00141 0.01356 D21 3.13734 0.00000 0.00000 0.00170 0.00170 3.13905 D22 -3.11670 -0.00003 0.00000 0.00149 0.00149 -3.11521 D23 0.00850 -0.00001 0.00000 0.00177 0.00177 0.01027 D24 0.02156 -0.00001 0.00000 0.00011 0.00011 0.02167 D25 -3.12217 -0.00001 0.00000 0.00016 0.00016 -3.12201 D26 -3.13345 0.00001 0.00000 0.00004 0.00004 -3.13341 D27 0.00601 0.00000 0.00000 0.00008 0.00008 0.00609 D28 0.47707 0.00001 0.00000 -0.00125 -0.00125 0.47582 D29 -3.03988 0.00001 0.00000 -0.00066 -0.00066 -3.04053 D30 -2.64847 -0.00001 0.00000 -0.00153 -0.00153 -2.65000 D31 0.11777 -0.00001 0.00000 -0.00094 -0.00094 0.11683 D32 0.00764 -0.00001 0.00000 -0.00007 -0.00007 0.00757 D33 3.13892 -0.00001 0.00000 -0.00013 -0.00013 3.13879 D34 3.13185 0.00001 0.00000 0.00023 0.00023 3.13209 D35 -0.02005 0.00001 0.00000 0.00018 0.00018 -0.01987 D36 -0.49191 0.00000 0.00000 0.00045 0.00045 -0.49146 D37 2.77895 0.00000 0.00000 0.00065 0.00065 2.77960 D38 3.04096 0.00000 0.00000 -0.00017 -0.00017 3.04079 D39 0.02863 0.00000 0.00000 0.00003 0.00003 0.02866 D40 1.84522 -0.00013 0.00000 -0.00114 -0.00114 1.84408 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009195 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-4.472821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006762 1.447405 0.013299 2 6 0 -1.549936 2.153566 -1.096932 3 6 0 -1.121912 3.569716 -0.940252 4 6 0 -1.806939 4.321084 0.144767 5 6 0 -2.799746 3.545177 0.919969 6 6 0 -2.657943 2.169971 1.034157 7 1 0 0.313539 3.535976 -2.521512 8 1 0 -2.001547 0.363053 0.025684 9 1 0 -1.230979 1.632805 -2.001866 10 6 0 -0.172815 4.089132 -1.730804 11 1 0 -3.381750 4.103465 1.653895 12 1 0 -3.148520 1.628305 1.843451 13 1 0 0.183790 5.106500 -1.643809 14 6 0 -1.545790 5.605330 0.430783 15 1 0 -0.823580 6.203199 -0.104478 16 1 0 -2.045621 6.151061 1.217437 17 16 0 -4.164398 3.502836 -0.963639 18 8 0 -3.287273 2.627331 -1.756937 19 8 0 -4.516908 4.873481 -1.140833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392826 0.000000 3 C 2.489261 1.487694 0.000000 4 C 2.883617 2.511175 1.486971 0.000000 5 C 2.418992 2.750726 2.505224 1.479404 0.000000 6 C 1.410067 2.401975 2.866525 2.478409 1.387206 7 H 4.021342 2.722687 2.135894 3.495979 4.640735 8 H 1.084435 2.161054 3.462582 3.964601 3.400408 9 H 2.167280 1.091710 2.211457 3.488066 3.828226 10 C 3.658412 2.458592 1.339982 2.498385 3.771372 11 H 3.411275 3.837277 3.481573 2.191998 1.090441 12 H 2.164669 3.387804 3.952874 3.454913 2.156122 13 H 4.575314 3.467665 2.135780 2.789065 4.232277 14 C 4.204179 3.774732 2.490609 1.341376 2.460881 15 H 4.902179 4.232267 2.778984 2.138100 3.466959 16 H 4.855495 4.645640 3.488868 2.134573 2.729070 17 S 3.136016 2.945115 3.043310 2.730514 2.326381 18 O 2.483076 1.917915 2.498770 2.945618 2.871576 19 O 4.401232 4.025268 3.642256 3.049891 2.993316 6 7 8 9 10 6 C 0.000000 7 H 4.830989 0.000000 8 H 2.170904 4.681375 0.000000 9 H 3.397382 2.505519 2.513365 0.000000 10 C 4.183784 1.080621 4.507014 2.688258 0.000000 11 H 2.155544 5.604572 4.306589 4.908621 4.664081 12 H 1.090424 5.888799 2.494130 4.296911 5.261728 13 H 4.885708 1.803814 5.482991 3.767802 1.081560 14 C 3.660961 4.056523 5.277621 4.668815 2.975966 15 H 4.574746 3.774807 5.959182 4.965335 2.745489 16 H 4.032072 5.136540 5.909589 5.607333 4.055992 17 S 2.834983 4.741306 3.938898 3.630410 4.106704 18 O 2.897489 3.791577 3.155595 2.297263 3.440552 19 O 3.936407 5.198885 5.294502 4.694750 4.453584 11 12 13 14 15 11 H 0.000000 12 H 2.493340 0.000000 13 H 4.959234 5.946689 0.000000 14 C 2.668773 4.514543 2.746672 0.000000 15 H 3.747665 5.489028 2.141747 1.079601 0.000000 16 H 2.483623 4.697191 3.774666 1.080036 1.800989 17 S 2.797281 3.525001 4.684133 3.636207 4.380774 18 O 3.717751 3.738997 4.267008 4.085017 4.646207 19 O 3.113200 4.616232 4.733269 3.439931 4.059907 16 17 18 19 16 H 0.000000 17 S 4.032295 0.000000 18 O 4.775487 1.471455 0.000000 19 O 3.647040 1.426298 2.633776 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 0.394558 -2.055407 0.578163 2 6 0 0.903961 -1.391749 -0.535403 3 6 0 1.420038 -0.004062 -0.389719 4 6 0 0.775875 0.801010 0.681726 5 6 0 -0.270261 0.098203 1.456515 6 6 0 -0.217167 -1.281923 1.586034 7 1 0 2.862591 -0.146064 -1.958451 8 1 0 0.330644 -3.137700 0.601750 9 1 0 1.196098 -1.941478 -1.432223 10 6 0 2.406346 0.445400 -1.177584 11 1 0 -0.821194 0.700254 2.179749 12 1 0 -0.747459 -1.782533 2.396715 13 1 0 2.826305 1.438922 -1.098074 14 6 0 1.116026 2.069071 0.956693 15 1 0 1.878936 2.614005 0.421385 16 1 0 0.645890 2.653939 1.733468 17 16 0 -1.620263 0.122350 -0.437939 18 8 0 -0.794550 -0.815661 -1.214800 19 8 0 -1.883434 1.510636 -0.632179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956888 1.1015605 0.9363043 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 349.5549116520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000683 0.000439 0.000048 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953545546287E-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 -0.000024591 0.000001514 0.000009668 2 6 0.000034433 0.000006820 0.000004032 3 6 -0.000006475 0.000004724 -0.000008306 4 6 -0.000005835 -0.000010679 -0.000001817 5 6 0.000003383 -0.000003036 0.000013436 6 6 0.000006612 -0.000020888 -0.000003481 7 1 -0.000000264 0.000000249 -0.000000175 8 1 0.000001938 -0.000000283 0.000003292 9 1 0.000003920 -0.000006128 0.000003621 10 6 -0.000001958 0.000000955 -0.000002404 11 1 0.000001070 0.000001608 0.000000920 12 1 0.000000049 -0.000001103 0.000000472 13 1 -0.000000128 0.000000033 -0.000000325 14 6 -0.000000985 0.000000792 0.000000318 15 1 0.000000084 0.000000174 -0.000000084 16 1 -0.000000936 0.000000221 -0.000000368 17 16 0.000031047 0.000029492 0.000034274 18 8 -0.000015782 -0.000012669 -0.000032315 19 8 -0.000025583 0.000008203 -0.000020755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034433 RMS 0.000012313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060057 RMS 0.000012157 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 --- -0.06402 -0.00174 0.00942 0.01080 0.01330 Eigenvalues --- 0.01676 0.01806 0.01925 0.01987 0.02135 Eigenvalues --- 0.02437 0.02886 0.04065 0.04411 0.04564 Eigenvalues --- 0.04860 0.06643 0.07825 0.08248 0.08539 Eigenvalues --- 0.08595 0.10202 0.10447 0.10684 0.10805 Eigenvalues --- 0.10915 0.13732 0.14581 0.14875 0.15703 Eigenvalues --- 0.17927 0.19793 0.26026 0.26389 0.26848 Eigenvalues --- 0.26902 0.27273 0.27933 0.28008 0.28067 Eigenvalues --- 0.31235 0.36946 0.37417 0.39264 0.45790 Eigenvalues --- 0.50312 0.57508 0.60993 0.72216 0.75609 Eigenvalues --- 0.77204 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.76667 0.20025 -0.19221 0.18774 0.17762 D11 D37 D30 D4 R2 1 -0.16495 -0.16289 0.16266 0.14401 -0.13951 RFO step: Lambda0=6.602170026D-09 Lambda=-1.73631381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15148847 RMS(Int)= 0.00960972 Iteration 2 RMS(Cart)= 0.01770702 RMS(Int)= 0.00117046 Iteration 3 RMS(Cart)= 0.00017208 RMS(Int)= 0.00116678 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63206 0.00002 0.00000 0.00469 0.00514 2.63720 R2 2.66464 -0.00002 0.00000 -0.00641 -0.00517 2.65947 R3 2.04929 0.00000 0.00000 -0.00011 -0.00011 2.04917 R4 2.81133 -0.00001 0.00000 0.00084 0.00019 2.81153 R5 2.06303 0.00000 0.00000 -0.00015 -0.00015 2.06289 R6 3.62433 0.00002 0.00000 -0.02924 -0.02924 3.59510 R7 2.80997 0.00001 0.00000 0.00157 0.00033 2.81029 R8 2.53220 0.00000 0.00000 -0.00167 -0.00167 2.53052 R9 2.79567 0.00001 0.00000 0.00151 0.00111 2.79677 R10 2.53483 0.00000 0.00000 0.00102 0.00102 2.53585 R11 2.62144 0.00000 0.00000 0.00259 0.00334 2.62478 R12 2.06063 0.00000 0.00000 0.00036 0.00036 2.06099 R13 2.06060 0.00000 0.00000 0.00029 0.00029 2.06090 R14 2.04208 0.00000 0.00000 -0.00024 -0.00024 2.04184 R15 2.04385 0.00000 0.00000 -0.00058 -0.00058 2.04327 R16 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 R17 2.04097 0.00000 0.00000 0.00061 0.00061 2.04158 R18 2.78065 0.00003 0.00000 0.00531 0.00531 2.78596 R19 2.69531 0.00002 0.00000 -0.00086 -0.00086 2.69445 A1 2.05867 0.00001 0.00000 0.00059 -0.00072 2.05795 A2 2.11120 0.00000 0.00000 0.00020 0.00083 2.11204 A3 2.10174 -0.00001 0.00000 0.00023 0.00091 2.10265 A4 2.08637 0.00000 0.00000 -0.02071 -0.02345 2.06292 A5 2.11147 -0.00002 0.00000 -0.00275 -0.00168 2.10979 A6 1.67342 0.00002 0.00000 0.03867 0.03898 1.71240 A7 2.04577 0.00001 0.00000 0.01336 0.01439 2.06015 A8 1.63256 -0.00003 0.00000 0.01211 0.01251 1.64507 A9 1.66819 0.00000 0.00000 -0.01761 -0.01780 1.65039 A10 2.01010 -0.00002 0.00000 -0.00570 -0.01134 1.99876 A11 2.10672 0.00001 0.00000 0.00131 0.00375 2.11047 A12 2.16630 0.00001 0.00000 0.00392 0.00634 2.17264 A13 2.01141 0.00001 0.00000 0.00322 -0.00212 2.00929 A14 2.15277 0.00000 0.00000 -0.00449 -0.00199 2.15079 A15 2.11889 -0.00001 0.00000 0.00167 0.00417 2.12305 A16 2.08802 0.00000 0.00000 0.01553 0.01268 2.10071 A17 2.02900 0.00000 0.00000 -0.00330 -0.00193 2.02707 A18 2.10216 0.00000 0.00000 -0.00459 -0.00339 2.09878 A19 2.08934 -0.00001 0.00000 0.00092 -0.00009 2.08925 A20 2.08351 0.00000 0.00000 0.00189 0.00244 2.08595 A21 2.10314 0.00001 0.00000 -0.00265 -0.00216 2.10098 A22 2.15562 0.00000 0.00000 -0.00012 -0.00012 2.15550 A23 2.15400 0.00000 0.00000 0.00064 0.00064 2.15464 A24 1.97357 0.00000 0.00000 -0.00052 -0.00052 1.97305 A25 2.15883 0.00000 0.00000 0.00005 0.00005 2.15888 A26 2.15193 0.00000 0.00000 0.00041 0.00041 2.15234 A27 1.97239 0.00000 0.00000 -0.00049 -0.00049 1.97189 A28 2.28118 -0.00001 0.00000 0.00777 0.00777 2.28895 A29 2.09603 0.00001 0.00000 0.00011 0.00011 2.09614 D1 0.53204 -0.00001 0.00000 0.02971 0.02881 0.56085 D2 -2.91636 0.00000 0.00000 -0.00614 -0.00638 -2.92273 D3 -1.16880 0.00001 0.00000 -0.00331 -0.00333 -1.17213 D4 -2.77176 0.00000 0.00000 0.03679 0.03618 -2.73557 D5 0.06303 0.00000 0.00000 0.00094 0.00100 0.06403 D6 1.81059 0.00001 0.00000 0.00378 0.00405 1.81464 D7 -0.02235 0.00001 0.00000 0.03650 0.03651 0.01416 D8 2.99124 0.00001 0.00000 0.03767 0.03803 3.02927 D9 -3.00265 0.00000 0.00000 0.02946 0.02918 -2.97347 D10 0.01094 0.00000 0.00000 0.03063 0.03070 0.04164 D11 -0.51251 0.00001 0.00000 -0.15694 -0.15643 -0.66893 D12 2.61674 0.00000 0.00000 -0.19729 -0.19688 2.41987 D13 2.92453 0.00001 0.00000 -0.11991 -0.11971 2.80482 D14 -0.22941 0.00000 0.00000 -0.16025 -0.16016 -0.38956 D15 1.21191 0.00002 0.00000 -0.10817 -0.10821 1.10370 D16 -1.94203 0.00002 0.00000 -0.14852 -0.14866 -2.09069 D17 1.12002 0.00003 0.00000 -0.10594 -0.10683 1.01319 D18 -0.97779 0.00003 0.00000 -0.09190 -0.09099 -1.06878 D19 -3.03381 0.00002 0.00000 -0.10502 -0.10504 -3.13885 D20 0.01356 0.00001 0.00000 0.20760 0.20729 0.22086 D21 3.13905 0.00000 0.00000 0.23517 0.23492 -2.90922 D22 -3.11521 0.00001 0.00000 0.24953 0.24942 -2.86579 D23 0.01027 0.00000 0.00000 0.27710 0.27704 0.28732 D24 0.02167 0.00000 0.00000 0.03796 0.03826 0.05993 D25 -3.12201 0.00000 0.00000 0.03971 0.04001 -3.08200 D26 -3.13341 0.00000 0.00000 -0.00622 -0.00652 -3.13993 D27 0.00609 0.00000 0.00000 -0.00447 -0.00477 0.00132 D28 0.47582 -0.00001 0.00000 -0.15012 -0.15021 0.32561 D29 -3.04053 0.00000 0.00000 -0.12986 -0.12967 3.11298 D30 -2.65000 0.00000 0.00000 -0.17704 -0.17729 -2.82730 D31 0.11683 0.00000 0.00000 -0.15678 -0.15675 -0.03993 D32 0.00757 0.00000 0.00000 -0.00268 -0.00273 0.00484 D33 3.13879 0.00000 0.00000 -0.00599 -0.00604 3.13275 D34 3.13209 0.00000 0.00000 0.02654 0.02659 -3.12450 D35 -0.01987 0.00000 0.00000 0.02323 0.02328 0.00340 D36 -0.49146 0.00000 0.00000 0.02161 0.02233 -0.46913 D37 2.77960 0.00001 0.00000 0.02009 0.02045 2.80005 D38 3.04079 0.00000 0.00000 -0.00004 0.00043 3.04123 D39 0.02866 0.00000 0.00000 -0.00157 -0.00144 0.02722 D40 1.84408 0.00006 0.00000 0.21355 0.21355 2.05763 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.457579 0.001800 NO RMS Displacement 0.163745 0.001200 NO Predicted change in Energy=-4.917845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029090 1.444346 -0.057183 2 6 0 -1.609896 2.182326 -1.164976 3 6 0 -1.091441 3.558235 -0.937785 4 6 0 -1.815629 4.325423 0.110343 5 6 0 -2.727927 3.525062 0.957398 6 6 0 -2.591780 2.144490 1.026221 7 1 0 0.496246 3.435915 -2.359809 8 1 0 -2.057617 0.360730 -0.086065 9 1 0 -1.357942 1.687738 -2.104957 10 6 0 -0.017117 4.006738 -1.599487 11 1 0 -3.246693 4.066185 1.749572 12 1 0 -3.023971 1.588531 1.858977 13 1 0 0.425930 4.978034 -1.428009 14 6 0 -1.675539 5.648948 0.281782 15 1 0 -1.031853 6.266894 -0.326197 16 1 0 -2.206875 6.208993 1.037566 17 16 0 -4.185748 3.551676 -0.855441 18 8 0 -3.319024 2.771527 -1.757445 19 8 0 -4.699126 4.877604 -0.962126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395545 0.000000 3 C 2.474505 1.487796 0.000000 4 C 2.893828 2.502325 1.487144 0.000000 5 C 2.418083 2.749073 2.504177 1.479989 0.000000 6 C 1.407333 2.401432 2.847281 2.489520 1.388974 7 H 3.955472 2.726710 2.134916 3.498234 4.626780 8 H 1.084375 2.163958 3.447167 3.976924 3.398694 9 H 2.168654 1.091632 2.220827 3.474825 3.825001 10 C 3.604524 2.460533 1.339096 2.501943 3.757414 11 H 3.408953 3.837006 3.482098 2.191397 1.090629 12 H 2.163850 3.390648 3.928903 3.465313 2.156534 13 H 4.515888 3.468394 2.135079 2.795892 4.212850 14 C 4.233034 3.756979 2.489899 1.341915 2.464725 15 H 4.931918 4.209677 2.777485 2.138733 3.470147 16 H 4.892029 4.628350 3.488942 2.135568 2.735216 17 S 3.119171 2.933589 3.095409 2.673741 2.326443 18 O 2.513211 1.902444 2.500575 2.857170 2.878816 19 O 4.442440 4.104755 3.841447 3.125644 3.065872 6 7 8 9 10 6 C 0.000000 7 H 4.761185 0.000000 8 H 2.168942 4.598792 0.000000 9 H 3.396359 2.561071 2.515238 0.000000 10 C 4.122038 1.080496 4.443811 2.725999 0.000000 11 H 2.155239 5.594090 4.302773 4.907319 4.652944 12 H 1.090579 5.796802 2.494899 4.300961 5.181686 13 H 4.812357 1.803143 5.411867 3.803486 1.081254 14 C 3.697960 4.073349 5.314748 4.635577 2.997731 15 H 4.610490 3.805930 5.999385 4.923310 2.785544 16 H 4.082703 5.151600 5.957096 5.571165 4.074188 17 S 2.839289 4.919105 3.911907 3.609992 4.258893 18 O 2.944632 3.919252 3.193211 2.267423 3.528921 19 O 3.983007 5.569908 5.305393 4.758657 4.804773 11 12 13 14 15 11 H 0.000000 12 H 2.490049 0.000000 13 H 4.941320 5.847634 0.000000 14 C 2.669845 4.559913 2.791000 0.000000 15 H 3.749327 5.534492 2.236131 1.079735 0.000000 16 H 2.485920 4.763510 3.811296 1.080359 1.801077 17 S 2.816494 3.545663 4.861060 3.463088 4.195183 18 O 3.739056 3.816418 4.359115 3.890892 4.415564 19 O 3.181394 4.645726 5.147167 3.359220 3.972835 16 17 18 19 16 H 0.000000 17 S 3.815855 0.000000 18 O 4.567837 1.474264 0.000000 19 O 3.461601 1.425842 2.640601 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 0.736767 -1.971411 0.511515 2 6 0 1.125571 -1.194729 -0.580796 3 6 0 1.462571 0.234687 -0.342602 4 6 0 0.594952 0.915369 0.655149 5 6 0 -0.260757 0.016148 1.461084 6 6 0 0.035292 -1.337719 1.554086 7 1 0 3.129871 0.295669 -1.674615 8 1 0 0.839523 -3.050770 0.494379 9 1 0 1.486513 -1.660812 -1.499572 10 6 0 2.510649 0.805072 -0.950361 11 1 0 -0.883553 0.495596 2.217210 12 1 0 -0.372891 -1.936804 2.368853 13 1 0 2.824315 1.823444 -0.766944 14 6 0 0.566229 2.247086 0.817750 15 1 0 1.164201 2.934340 0.238149 16 1 0 -0.069270 2.743607 1.536628 17 16 0 -1.608572 -0.142486 -0.428510 18 8 0 -0.606209 -0.818116 -1.272457 19 8 0 -2.269941 1.111676 -0.579152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3525969 1.0770255 0.9060118 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 349.1391523621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995735 -0.006051 0.011649 -0.091324 Ang= -10.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105566061800E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 -0.000356594 -0.000482082 -0.001977471 2 6 -0.000093523 -0.001039496 -0.000227941 3 6 0.000595150 0.000424368 0.000453908 4 6 0.000259660 0.000690590 0.000959185 5 6 0.000343698 0.000165365 -0.000580202 6 6 -0.000613812 0.002366072 0.000887276 7 1 0.000032635 -0.000070358 0.000051570 8 1 0.000079993 0.000095060 -0.000132508 9 1 0.000568688 0.000724054 -0.000111756 10 6 -0.000902447 0.000538202 -0.000321467 11 1 -0.000165874 -0.000178417 -0.000342396 12 1 -0.000057923 0.000090464 -0.000104629 13 1 -0.000141699 0.000027127 0.000010063 14 6 0.000742116 -0.000506863 0.000110866 15 1 0.000056665 -0.000136370 0.000069563 16 1 0.000088656 -0.000002785 0.000026268 17 16 -0.002771765 -0.000067368 -0.003445131 18 8 -0.000019239 -0.001447803 0.003069455 19 8 0.002355614 -0.001189760 0.001605345 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445131 RMS 0.001014461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004555974 RMS 0.000959667 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06401 0.00219 0.01000 0.01094 0.01344 Eigenvalues --- 0.01676 0.01806 0.01925 0.01988 0.02133 Eigenvalues --- 0.02438 0.02885 0.04072 0.04411 0.04566 Eigenvalues --- 0.04908 0.06646 0.07812 0.08289 0.08540 Eigenvalues --- 0.08595 0.10204 0.10457 0.10684 0.10806 Eigenvalues --- 0.10922 0.13703 0.14567 0.14848 0.15660 Eigenvalues --- 0.17905 0.19945 0.26015 0.26396 0.26848 Eigenvalues --- 0.26902 0.27259 0.27933 0.28010 0.28068 Eigenvalues --- 0.31284 0.36941 0.37407 0.39204 0.45780 Eigenvalues --- 0.50312 0.57473 0.61009 0.72205 0.75599 Eigenvalues --- 0.77212 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.76681 0.19816 -0.19400 0.18579 0.17767 D11 D37 D30 D4 R2 1 -0.16658 -0.16452 0.16033 0.14206 -0.13985 RFO step: Lambda0=7.023125676D-07 Lambda=-1.54769476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09787677 RMS(Int)= 0.00240951 Iteration 2 RMS(Cart)= 0.00357045 RMS(Int)= 0.00042650 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00042649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 -0.00132 0.00000 -0.00418 -0.00406 2.63314 R2 2.65947 0.00219 0.00000 0.00452 0.00498 2.66446 R3 2.04917 -0.00009 0.00000 -0.00031 -0.00031 2.04886 R4 2.81153 0.00139 0.00000 0.00131 0.00104 2.81256 R5 2.06289 -0.00010 0.00000 -0.00014 -0.00014 2.06275 R6 3.59510 -0.00083 0.00000 0.01763 0.01763 3.61273 R7 2.81029 -0.00048 0.00000 0.00021 -0.00025 2.81004 R8 2.53052 -0.00052 0.00000 0.00088 0.00088 2.53140 R9 2.79677 -0.00093 0.00000 -0.00170 -0.00181 2.79497 R10 2.53585 -0.00052 0.00000 -0.00081 -0.00081 2.53504 R11 2.62478 -0.00045 0.00000 -0.00372 -0.00340 2.62138 R12 2.06099 -0.00026 0.00000 -0.00047 -0.00047 2.06052 R13 2.06090 -0.00010 0.00000 -0.00017 -0.00017 2.06072 R14 2.04184 0.00002 0.00000 0.00013 0.00013 2.04197 R15 2.04327 -0.00003 0.00000 0.00040 0.00040 2.04368 R16 2.04040 -0.00008 0.00000 -0.00022 -0.00022 2.04018 R17 2.04158 -0.00003 0.00000 -0.00040 -0.00040 2.04118 R18 2.78596 -0.00155 0.00000 -0.00470 -0.00470 2.78125 R19 2.69445 -0.00207 0.00000 -0.00062 -0.00062 2.69383 A1 2.05795 -0.00092 0.00000 0.00046 -0.00007 2.05788 A2 2.11204 0.00018 0.00000 -0.00030 -0.00003 2.11201 A3 2.10265 0.00075 0.00000 -0.00066 -0.00038 2.10227 A4 2.06292 -0.00040 0.00000 0.01629 0.01522 2.07814 A5 2.10979 0.00140 0.00000 0.00405 0.00448 2.11427 A6 1.71240 -0.00265 0.00000 -0.03667 -0.03653 1.67587 A7 2.06015 -0.00095 0.00000 -0.01287 -0.01251 2.04764 A8 1.64507 0.00251 0.00000 0.00125 0.00151 1.64658 A9 1.65039 0.00002 0.00000 0.01317 0.01315 1.66354 A10 1.99876 0.00120 0.00000 0.01227 0.01019 2.00895 A11 2.11047 -0.00011 0.00000 -0.00430 -0.00338 2.10709 A12 2.17264 -0.00109 0.00000 -0.00685 -0.00594 2.16671 A13 2.00929 -0.00041 0.00000 0.00401 0.00212 2.01141 A14 2.15079 -0.00043 0.00000 -0.00122 -0.00032 2.15046 A15 2.12305 0.00084 0.00000 -0.00264 -0.00174 2.12131 A16 2.10071 -0.00014 0.00000 -0.00468 -0.00560 2.09510 A17 2.02707 0.00020 0.00000 0.00071 0.00117 2.02824 A18 2.09878 -0.00009 0.00000 0.00117 0.00160 2.10038 A19 2.08925 0.00096 0.00000 0.00262 0.00226 2.09151 A20 2.08595 -0.00045 0.00000 -0.00328 -0.00309 2.08286 A21 2.10098 -0.00046 0.00000 0.00069 0.00086 2.10184 A22 2.15550 0.00002 0.00000 0.00033 0.00033 2.15582 A23 2.15464 -0.00012 0.00000 -0.00082 -0.00082 2.15382 A24 1.97305 0.00010 0.00000 0.00050 0.00050 1.97354 A25 2.15888 -0.00014 0.00000 -0.00028 -0.00028 2.15859 A26 2.15234 0.00010 0.00000 -0.00018 -0.00018 2.15216 A27 1.97189 0.00004 0.00000 0.00049 0.00049 1.97239 A28 2.28895 0.00119 0.00000 -0.00114 -0.00114 2.28781 A29 2.09614 0.00022 0.00000 0.00416 0.00416 2.10031 D1 0.56085 -0.00020 0.00000 -0.02166 -0.02199 0.53886 D2 -2.92273 -0.00021 0.00000 0.00040 0.00037 -2.92236 D3 -1.17213 -0.00151 0.00000 -0.00611 -0.00605 -1.17818 D4 -2.73557 -0.00002 0.00000 -0.02529 -0.02554 -2.76111 D5 0.06403 -0.00003 0.00000 -0.00324 -0.00318 0.06086 D6 1.81464 -0.00133 0.00000 -0.00975 -0.00961 1.80503 D7 0.01416 -0.00081 0.00000 -0.02245 -0.02241 -0.00825 D8 3.02927 -0.00029 0.00000 -0.02213 -0.02202 3.00726 D9 -2.97347 -0.00094 0.00000 -0.01887 -0.01891 -2.99238 D10 0.04164 -0.00041 0.00000 -0.01855 -0.01852 0.02312 D11 -0.66893 0.00063 0.00000 0.09734 0.09747 -0.57146 D12 2.41987 0.00066 0.00000 0.11945 0.11960 2.53947 D13 2.80482 0.00018 0.00000 0.07276 0.07284 2.87766 D14 -0.38956 0.00020 0.00000 0.09488 0.09497 -0.29459 D15 1.10370 -0.00108 0.00000 0.05891 0.05891 1.16260 D16 -2.09069 -0.00105 0.00000 0.08102 0.08104 -2.00965 D17 1.01319 -0.00145 0.00000 0.07970 0.07932 1.09251 D18 -1.06878 -0.00112 0.00000 0.06884 0.06925 -0.99953 D19 -3.13885 -0.00049 0.00000 0.08000 0.07997 -3.05888 D20 0.22086 -0.00112 0.00000 -0.12298 -0.12301 0.09784 D21 -2.90922 -0.00088 0.00000 -0.13716 -0.13724 -3.04646 D22 -2.86579 -0.00118 0.00000 -0.14612 -0.14611 -3.01191 D23 0.28732 -0.00095 0.00000 -0.16030 -0.16033 0.12698 D24 0.05993 -0.00012 0.00000 -0.02231 -0.02216 0.03777 D25 -3.08200 -0.00013 0.00000 -0.02360 -0.02345 -3.10545 D26 -3.13993 -0.00002 0.00000 0.00271 0.00256 -3.13737 D27 0.00132 -0.00002 0.00000 0.00142 0.00128 0.00259 D28 0.32561 0.00058 0.00000 0.08416 0.08402 0.40964 D29 3.11298 0.00044 0.00000 0.07604 0.07602 -3.09418 D30 -2.82730 0.00034 0.00000 0.09810 0.09799 -2.72930 D31 -0.03993 0.00020 0.00000 0.08999 0.08999 0.05007 D32 0.00484 -0.00022 0.00000 0.00036 0.00036 0.00520 D33 3.13275 -0.00006 0.00000 0.00308 0.00308 3.13582 D34 -3.12450 0.00004 0.00000 -0.01476 -0.01476 -3.13926 D35 0.00340 0.00020 0.00000 -0.01204 -0.01204 -0.00864 D36 -0.46913 0.00020 0.00000 -0.00817 -0.00796 -0.47710 D37 2.80005 -0.00033 0.00000 -0.00821 -0.00807 2.79198 D38 3.04123 0.00029 0.00000 0.00044 0.00054 3.04177 D39 0.02722 -0.00024 0.00000 0.00041 0.00043 0.02766 D40 2.05763 -0.00456 0.00000 -0.17753 -0.17753 1.88009 Item Value Threshold Converged? Maximum Force 0.004556 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.266009 0.001800 NO RMS Displacement 0.097825 0.001200 NO Predicted change in Energy=-9.403634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019393 1.444622 -0.018669 2 6 0 -1.573491 2.163586 -1.125837 3 6 0 -1.110339 3.565628 -0.938922 4 6 0 -1.810458 4.323914 0.131608 5 6 0 -2.770043 3.537809 0.937073 6 6 0 -2.635023 2.160261 1.028649 7 1 0 0.392158 3.500196 -2.455141 8 1 0 -2.030728 0.360487 -0.024284 9 1 0 -1.277709 1.656737 -2.046226 10 6 0 -0.107170 4.059192 -1.676804 11 1 0 -3.326048 4.088470 1.696387 12 1 0 -3.104927 1.612424 1.846101 13 1 0 0.285164 5.059614 -1.555139 14 6 0 -1.598312 5.627292 0.367790 15 1 0 -0.908442 6.233953 -0.199322 16 1 0 -2.109746 6.180840 1.141573 17 16 0 -4.182014 3.511420 -0.919899 18 8 0 -3.308923 2.666500 -1.750526 19 8 0 -4.569646 4.876448 -1.056035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393399 0.000000 3 C 2.484334 1.488344 0.000000 4 C 2.890772 2.510844 1.487011 0.000000 5 C 2.420402 2.752421 2.504945 1.479033 0.000000 6 C 1.409969 2.401805 2.858506 2.483141 1.387175 7 H 3.997169 2.723481 2.135579 3.495898 4.637676 8 H 1.084209 2.161863 3.457833 3.972603 3.400906 9 H 2.169350 1.091558 2.213142 3.484339 3.829565 10 C 3.638954 2.459061 1.339560 2.498324 3.767636 11 H 3.411553 3.839477 3.482469 2.191114 1.090380 12 H 2.164234 3.388435 3.943316 3.459381 2.155362 13 H 4.554107 3.467834 2.135216 2.788907 4.226264 14 C 4.221538 3.772107 2.489191 1.341484 2.462311 15 H 4.919811 4.227127 2.776279 2.138082 3.467873 16 H 4.877098 4.644033 3.488066 2.134895 2.731927 17 S 3.124228 2.943375 3.072212 2.718472 2.332960 18 O 2.480968 1.911774 2.510159 2.921446 2.876240 19 O 4.399698 4.042454 3.701184 3.054325 3.000501 6 7 8 9 10 6 C 0.000000 7 H 4.805834 0.000000 8 H 2.170950 4.651582 0.000000 9 H 3.398631 2.520715 2.517053 0.000000 10 C 4.161184 1.080562 4.484564 2.697855 0.000000 11 H 2.154387 5.604133 4.305394 4.910822 4.662666 12 H 1.090487 5.856105 2.493910 4.300105 5.232980 13 H 4.858982 1.803672 5.457900 3.776679 1.081467 14 C 3.678561 4.056531 5.299050 4.657850 2.977046 15 H 4.591728 3.775408 5.982287 4.949577 2.748558 16 H 4.056319 5.136314 5.936495 5.596593 4.056469 17 S 2.831192 4.824950 3.918997 3.625390 4.180587 18 O 2.904174 3.858695 3.151411 2.287551 3.492312 19 O 3.932727 5.335828 5.282472 4.709975 4.578968 11 12 13 14 15 11 H 0.000000 12 H 2.490404 0.000000 13 H 4.955442 5.911368 0.000000 14 C 2.667998 4.535907 2.750891 0.000000 15 H 3.747216 5.510611 2.154532 1.079618 0.000000 16 H 2.482987 4.728337 3.776904 1.080148 1.801097 17 S 2.812582 3.523784 4.770337 3.579186 4.318297 18 O 3.728740 3.753453 4.322341 4.022404 4.571133 19 O 3.121421 4.606695 4.883834 3.379329 3.997648 16 17 18 19 16 H 0.000000 17 S 3.958505 0.000000 18 O 4.706681 1.471774 0.000000 19 O 3.547115 1.425515 2.637349 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 0.504007 -2.026930 0.571972 2 6 0 0.987853 -1.332360 -0.534836 3 6 0 1.445624 0.073364 -0.362926 4 6 0 0.710245 0.854928 0.666431 5 6 0 -0.276809 0.086718 1.455809 6 6 0 -0.146182 -1.288522 1.581933 7 1 0 2.998650 -0.025346 -1.825480 8 1 0 0.491919 -3.110928 0.589618 9 1 0 1.314254 -1.859215 -1.433383 10 6 0 2.473687 0.550571 -1.076916 11 1 0 -0.857778 0.653894 2.183623 12 1 0 -0.644035 -1.818324 2.394715 13 1 0 2.862544 1.553356 -0.963849 14 6 0 0.915397 2.163120 0.881200 15 1 0 1.624645 2.757167 0.324738 16 1 0 0.378485 2.733493 1.624921 17 16 0 -1.624974 0.020001 -0.447006 18 8 0 -0.724939 -0.842964 -1.228894 19 8 0 -2.006566 1.381785 -0.625956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3156283 1.0962317 0.9233561 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 349.4662499172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998151 0.009258 -0.003546 0.059972 Ang= 6.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.963762937721E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-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 0.000249656 0.000089994 -0.000067263 2 6 -0.000035649 0.000119540 0.000206133 3 6 -0.000098924 -0.000225996 0.000286325 4 6 -0.000212050 -0.000204213 -0.000106866 5 6 0.000099031 -0.000311988 -0.000309560 6 6 0.000195818 0.000189431 0.000280310 7 1 0.000011394 0.000003591 0.000005608 8 1 -0.000009690 -0.000020504 -0.000019264 9 1 0.000050768 0.000009618 0.000032050 10 6 -0.000191271 0.000109153 -0.000404408 11 1 -0.000175475 0.000039295 -0.000156350 12 1 -0.000070662 -0.000008828 -0.000016190 13 1 0.000021281 -0.000003695 -0.000016419 14 6 0.000282311 0.000013232 0.000357289 15 1 -0.000000114 0.000024924 0.000004781 16 1 -0.000017169 0.000002790 -0.000007226 17 16 0.000033312 -0.000117876 -0.000376444 18 8 -0.000198456 0.000124462 0.000340887 19 8 0.000065890 0.000167072 -0.000033392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404408 RMS 0.000166441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536404 RMS 0.000148263 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05278 0.00205 0.01025 0.01112 0.01332 Eigenvalues --- 0.01672 0.01806 0.01924 0.01990 0.02134 Eigenvalues --- 0.02444 0.02886 0.04062 0.04410 0.04563 Eigenvalues --- 0.04902 0.06652 0.07823 0.08296 0.08540 Eigenvalues --- 0.08595 0.10205 0.10454 0.10684 0.10805 Eigenvalues --- 0.10919 0.13730 0.14602 0.14871 0.15715 Eigenvalues --- 0.17942 0.20107 0.26025 0.26399 0.26848 Eigenvalues --- 0.26903 0.27272 0.27934 0.28013 0.28070 Eigenvalues --- 0.31304 0.36971 0.37436 0.39286 0.45801 Eigenvalues --- 0.50316 0.57520 0.61083 0.72227 0.75608 Eigenvalues --- 0.77214 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 0.77463 -0.20053 0.19464 -0.18595 -0.17236 D11 D37 D30 D4 R2 1 0.16471 0.16275 -0.16244 -0.14068 0.13684 RFO step: Lambda0=1.404070445D-07 Lambda=-2.19494971D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06863479 RMS(Int)= 0.00096487 Iteration 2 RMS(Cart)= 0.00168008 RMS(Int)= 0.00020426 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00020426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63314 -0.00014 0.00000 -0.00204 -0.00193 2.63121 R2 2.66446 -0.00010 0.00000 0.00055 0.00074 2.66520 R3 2.04886 0.00002 0.00000 0.00060 0.00060 2.04946 R4 2.81256 -0.00027 0.00000 -0.00188 -0.00194 2.81063 R5 2.06275 -0.00002 0.00000 0.00030 0.00030 2.06305 R6 3.61273 0.00016 0.00000 0.01717 0.01717 3.62989 R7 2.81004 -0.00004 0.00000 -0.00004 -0.00024 2.80980 R8 2.53140 0.00015 0.00000 0.00104 0.00104 2.53244 R9 2.79497 -0.00014 0.00000 0.00056 0.00045 2.79542 R10 2.53504 0.00014 0.00000 0.00005 0.00005 2.53509 R11 2.62138 -0.00029 0.00000 -0.00073 -0.00066 2.62072 R12 2.06052 0.00000 0.00000 0.00025 0.00025 2.06077 R13 2.06072 0.00002 0.00000 -0.00012 -0.00012 2.06060 R14 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R15 2.04368 0.00000 0.00000 0.00008 0.00008 2.04375 R16 2.04018 0.00001 0.00000 -0.00004 -0.00004 2.04014 R17 2.04118 0.00000 0.00000 -0.00020 -0.00020 2.04098 R18 2.78125 -0.00026 0.00000 -0.00217 -0.00217 2.77908 R19 2.69383 0.00015 0.00000 0.00185 0.00185 2.69569 A1 2.05788 0.00004 0.00000 0.00065 0.00047 2.05834 A2 2.11201 -0.00003 0.00000 -0.00083 -0.00075 2.11126 A3 2.10227 -0.00002 0.00000 -0.00063 -0.00054 2.10173 A4 2.07814 0.00008 0.00000 0.00823 0.00784 2.08598 A5 2.11427 -0.00013 0.00000 -0.00342 -0.00328 2.11099 A6 1.67587 0.00040 0.00000 0.00339 0.00347 1.67934 A7 2.04764 0.00004 0.00000 -0.00086 -0.00071 2.04693 A8 1.64658 -0.00030 0.00000 -0.01784 -0.01784 1.62874 A9 1.66354 -0.00007 0.00000 0.00140 0.00137 1.66491 A10 2.00895 -0.00013 0.00000 0.00114 0.00020 2.00915 A11 2.10709 -0.00007 0.00000 -0.00110 -0.00070 2.10639 A12 2.16671 0.00020 0.00000 0.00046 0.00086 2.16757 A13 2.01141 0.00000 0.00000 0.00065 -0.00033 2.01108 A14 2.15046 0.00014 0.00000 0.00290 0.00334 2.15380 A15 2.12131 -0.00014 0.00000 -0.00359 -0.00315 2.11816 A16 2.09510 0.00008 0.00000 -0.00711 -0.00769 2.08741 A17 2.02824 -0.00005 0.00000 0.00070 0.00097 2.02921 A18 2.10038 -0.00004 0.00000 0.00180 0.00201 2.10239 A19 2.09151 -0.00014 0.00000 -0.00323 -0.00345 2.08805 A20 2.08286 0.00007 0.00000 0.00087 0.00100 2.08386 A21 2.10184 0.00006 0.00000 0.00188 0.00198 2.10382 A22 2.15582 -0.00001 0.00000 -0.00034 -0.00034 2.15548 A23 2.15382 0.00003 0.00000 0.00053 0.00053 2.15435 A24 1.97354 -0.00002 0.00000 -0.00019 -0.00019 1.97335 A25 2.15859 0.00003 0.00000 0.00049 0.00049 2.15908 A26 2.15216 -0.00002 0.00000 -0.00040 -0.00040 2.15176 A27 1.97239 -0.00001 0.00000 -0.00009 -0.00009 1.97230 A28 2.28781 -0.00021 0.00000 -0.00857 -0.00857 2.27924 A29 2.10031 0.00054 0.00000 -0.00271 -0.00271 2.09760 D1 0.53886 0.00008 0.00000 -0.00188 -0.00202 0.53684 D2 -2.92236 0.00005 0.00000 0.01222 0.01212 -2.91024 D3 -1.17818 0.00019 0.00000 0.01530 0.01523 -1.16295 D4 -2.76111 0.00000 0.00000 -0.00771 -0.00776 -2.76887 D5 0.06086 -0.00003 0.00000 0.00639 0.00638 0.06724 D6 1.80503 0.00011 0.00000 0.00947 0.00949 1.81452 D7 -0.00825 0.00002 0.00000 -0.01546 -0.01544 -0.02368 D8 3.00726 -0.00010 0.00000 -0.01961 -0.01951 2.98775 D9 -2.99238 0.00011 0.00000 -0.00965 -0.00971 -3.00209 D10 0.02312 -0.00001 0.00000 -0.01380 -0.01378 0.00934 D11 -0.57146 0.00000 0.00000 0.05626 0.05631 -0.51515 D12 2.53947 0.00005 0.00000 0.07360 0.07365 2.61312 D13 2.87766 0.00006 0.00000 0.04324 0.04322 2.92089 D14 -0.29459 0.00011 0.00000 0.06059 0.06057 -0.23403 D15 1.16260 0.00029 0.00000 0.05129 0.05124 1.21384 D16 -2.00965 0.00034 0.00000 0.06863 0.06858 -1.94107 D17 1.09251 0.00030 0.00000 0.02478 0.02460 1.11712 D18 -0.99953 0.00021 0.00000 0.01886 0.01906 -0.98048 D19 -3.05888 0.00022 0.00000 0.02215 0.02213 -3.03675 D20 0.09784 -0.00010 0.00000 -0.08666 -0.08664 0.01120 D21 -3.04646 -0.00015 0.00000 -0.10195 -0.10196 3.13477 D22 -3.01191 -0.00014 0.00000 -0.10464 -0.10464 -3.11655 D23 0.12698 -0.00019 0.00000 -0.11993 -0.11995 0.00703 D24 0.03777 -0.00003 0.00000 -0.01475 -0.01474 0.02303 D25 -3.10545 -0.00002 0.00000 -0.01494 -0.01494 -3.12039 D26 -3.13737 0.00002 0.00000 0.00423 0.00422 -3.13315 D27 0.00259 0.00003 0.00000 0.00404 0.00403 0.00662 D28 0.40964 0.00020 0.00000 0.07199 0.07199 0.48163 D29 -3.09418 0.00017 0.00000 0.05897 0.05904 -3.03514 D30 -2.72930 0.00025 0.00000 0.08699 0.08695 -2.64235 D31 0.05007 0.00022 0.00000 0.07397 0.07400 0.12407 D32 0.00520 0.00003 0.00000 0.00400 0.00400 0.00920 D33 3.13582 0.00001 0.00000 0.00382 0.00382 3.13964 D34 -3.13926 -0.00002 0.00000 -0.01222 -0.01222 3.13170 D35 -0.00864 -0.00004 0.00000 -0.01240 -0.01240 -0.02104 D36 -0.47710 -0.00013 0.00000 -0.01841 -0.01822 -0.49532 D37 2.79198 -0.00001 0.00000 -0.01413 -0.01403 2.77795 D38 3.04177 -0.00010 0.00000 -0.00452 -0.00439 3.03738 D39 0.02766 0.00002 0.00000 -0.00024 -0.00020 0.02746 D40 1.88009 -0.00016 0.00000 -0.03100 -0.03100 1.84910 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.192216 0.001800 NO RMS Displacement 0.068715 0.001200 NO Predicted change in Energy=-1.199037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.001932 1.447494 0.016081 2 6 0 -1.550060 2.153222 -1.095887 3 6 0 -1.122872 3.569434 -0.941054 4 6 0 -1.807841 4.320175 0.144316 5 6 0 -2.801071 3.543762 0.918217 6 6 0 -2.655187 2.169692 1.036282 7 1 0 0.311233 3.534187 -2.523543 8 1 0 -1.993300 0.363091 0.030104 9 1 0 -1.235352 1.631843 -2.001962 10 6 0 -0.174104 4.088065 -1.732732 11 1 0 -3.387022 4.102264 1.648939 12 1 0 -3.145179 1.628002 1.845913 13 1 0 0.183448 5.105124 -1.646664 14 6 0 -1.545578 5.603532 0.433906 15 1 0 -0.822917 6.202473 -0.099531 16 1 0 -2.045555 6.147568 1.221648 17 16 0 -4.165504 3.508054 -0.966161 18 8 0 -3.288104 2.633069 -1.758188 19 8 0 -4.518195 4.878341 -1.147304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392377 0.000000 3 C 2.488269 1.487320 0.000000 4 C 2.882085 2.510028 1.486883 0.000000 5 C 2.418018 2.748681 2.504775 1.479273 0.000000 6 C 1.410362 2.401608 2.866552 2.477534 1.386827 7 H 4.019293 2.722072 2.135925 3.496530 4.640285 8 H 1.084528 2.160760 3.461420 3.963073 3.399692 9 H 2.166594 1.091719 2.211886 3.487317 3.825488 10 C 3.656764 2.458138 1.340110 2.499256 3.771572 11 H 3.410646 3.835005 3.481141 2.192075 1.090513 12 H 2.165152 3.387396 3.952982 3.454229 2.156192 13 H 4.573714 3.467294 2.136048 2.790875 4.233653 14 C 4.201844 3.774245 2.491334 1.341510 2.460381 15 H 4.900334 4.232954 2.780473 2.138360 3.466649 16 H 4.852422 4.644490 3.489326 2.134600 2.728128 17 S 3.145115 2.948380 3.043354 2.729702 2.326764 18 O 2.491557 1.920858 2.496541 2.942283 2.868747 19 O 4.410868 4.029732 3.644721 3.053826 2.999332 6 7 8 9 10 6 C 0.000000 7 H 4.830513 0.000000 8 H 2.171243 4.678443 0.000000 9 H 3.396490 2.506568 2.512669 0.000000 10 C 4.183703 1.080609 4.504719 2.689193 0.000000 11 H 2.155404 5.604410 4.306333 4.905277 4.664627 12 H 1.090423 5.888334 2.494793 4.295765 5.261739 13 H 4.885981 1.803632 5.480570 3.768675 1.081508 14 C 3.658599 4.059118 5.275010 4.669476 2.978573 15 H 4.572812 3.779138 5.956928 4.967898 2.749368 16 H 4.028587 5.139132 5.906156 5.607127 4.058601 17 S 2.842895 4.739968 3.949912 3.630268 4.105523 18 O 2.902477 3.788537 3.166592 2.296883 3.437246 19 O 3.946597 5.198477 5.305550 4.695450 4.454031 11 12 13 14 15 11 H 0.000000 12 H 2.493844 0.000000 13 H 4.961349 5.947119 0.000000 14 C 2.668526 4.511909 2.750766 0.000000 15 H 3.747355 5.486660 2.147223 1.079595 0.000000 16 H 2.483019 4.693118 3.779201 1.080042 1.800937 17 S 2.792466 3.533188 4.682638 3.635275 4.379935 18 O 3.711716 3.744347 4.263234 4.082319 4.644237 19 O 3.114615 4.627010 4.733523 3.444210 4.062786 16 17 18 19 16 H 0.000000 17 S 4.030847 0.000000 18 O 4.772322 1.470625 0.000000 19 O 3.651961 1.426495 2.632024 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 0.431484 -2.053965 0.569474 2 6 0 0.922500 -1.377170 -0.543884 3 6 0 1.417802 0.017248 -0.394237 4 6 0 0.765412 0.806421 0.683916 5 6 0 -0.268207 0.083709 1.456939 6 6 0 -0.190326 -1.295201 1.582761 7 1 0 2.855752 -0.096628 -1.969517 8 1 0 0.386943 -3.137400 0.589100 9 1 0 1.215481 -1.918177 -1.445728 10 6 0 2.394472 0.484572 -1.183932 11 1 0 -0.829475 0.674128 2.181923 12 1 0 -0.709988 -1.807912 2.392762 13 1 0 2.800995 1.483360 -1.101340 14 6 0 1.088861 2.076939 0.968194 15 1 0 1.842438 2.636927 0.435220 16 1 0 0.612491 2.649009 1.750689 17 16 0 -1.624037 0.104717 -0.433858 18 8 0 -0.786887 -0.816394 -1.217101 19 8 0 -1.908368 1.489632 -0.623744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949939 1.0999628 0.9360269 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 349.5013588301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 -0.006222 -0.009189 0.024432 Ang= -3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954629473688E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.000418909 -0.000086162 -0.000298734 2 6 0.000454370 -0.000259470 -0.000028846 3 6 0.000199839 0.000209508 -0.000144576 4 6 0.000175285 0.000347801 0.000043435 5 6 -0.000134160 0.000366609 0.000486146 6 6 -0.000247106 -0.000019185 -0.000223397 7 1 -0.000000310 -0.000013796 0.000008109 8 1 -0.000030235 0.000035549 0.000018165 9 1 0.000112628 0.000049017 0.000001707 10 6 -0.000128272 0.000041244 0.000158862 11 1 0.000105245 -0.000009715 0.000099715 12 1 0.000050340 0.000006690 -0.000010244 13 1 -0.000047673 0.000011900 0.000009537 14 6 -0.000040393 -0.000140175 -0.000185061 15 1 0.000015452 -0.000043815 0.000004935 16 1 0.000014852 -0.000002856 0.000001449 17 16 -0.000012488 0.000186657 -0.000016886 18 8 -0.000124457 -0.000444914 -0.000111796 19 8 0.000055993 -0.000234887 0.000187481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486146 RMS 0.000177967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723903 RMS 0.000201423 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05918 0.00221 0.00859 0.01098 0.01389 Eigenvalues --- 0.01667 0.01806 0.01924 0.01962 0.02150 Eigenvalues --- 0.02344 0.02878 0.04027 0.04420 0.04566 Eigenvalues --- 0.04924 0.06649 0.07858 0.08332 0.08541 Eigenvalues --- 0.08595 0.10207 0.10446 0.10683 0.10805 Eigenvalues --- 0.10916 0.13748 0.14633 0.14876 0.15780 Eigenvalues --- 0.17955 0.20624 0.26027 0.26414 0.26848 Eigenvalues --- 0.26902 0.27279 0.27934 0.28017 0.28074 Eigenvalues --- 0.31176 0.36953 0.37481 0.39291 0.45788 Eigenvalues --- 0.50328 0.57558 0.61144 0.72258 0.75610 Eigenvalues --- 0.77218 Eigenvectors required to have negative eigenvalues: R6 D28 D1 D36 R18 1 -0.77908 0.19074 0.18423 -0.18315 0.16890 D11 D37 D30 D4 R2 1 -0.16201 -0.15781 0.15524 0.14007 -0.13480 RFO step: Lambda0=2.545469818D-07 Lambda=-2.20022523D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437801 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63121 -0.00004 0.00000 0.00097 0.00097 2.63218 R2 2.66520 0.00036 0.00000 -0.00070 -0.00070 2.66450 R3 2.04946 -0.00004 0.00000 -0.00017 -0.00017 2.04929 R4 2.81063 0.00040 0.00000 0.00071 0.00071 2.81133 R5 2.06305 0.00001 0.00000 -0.00001 -0.00001 2.06304 R6 3.62989 -0.00007 0.00000 -0.00632 -0.00632 3.62358 R7 2.80980 0.00008 0.00000 0.00016 0.00016 2.80996 R8 2.53244 -0.00021 0.00000 -0.00024 -0.00024 2.53220 R9 2.79542 0.00018 0.00000 0.00024 0.00024 2.79566 R10 2.53509 -0.00022 0.00000 -0.00024 -0.00024 2.53485 R11 2.62072 0.00030 0.00000 0.00081 0.00081 2.62153 R12 2.06077 0.00001 0.00000 -0.00013 -0.00013 2.06064 R13 2.06060 -0.00003 0.00000 0.00001 0.00001 2.06061 R14 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R15 2.04375 0.00000 0.00000 0.00010 0.00010 2.04385 R16 2.04014 -0.00002 0.00000 0.00001 0.00001 2.04015 R17 2.04098 -0.00001 0.00000 -0.00001 -0.00001 2.04097 R18 2.77908 0.00004 0.00000 0.00173 0.00173 2.78080 R19 2.69569 -0.00026 0.00000 -0.00033 -0.00033 2.69535 A1 2.05834 -0.00004 0.00000 0.00034 0.00034 2.05868 A2 2.11126 0.00003 0.00000 -0.00010 -0.00010 2.11116 A3 2.10173 0.00003 0.00000 0.00004 0.00004 2.10178 A4 2.08598 -0.00013 0.00000 0.00041 0.00041 2.08639 A5 2.11099 0.00025 0.00000 0.00033 0.00034 2.11133 A6 1.67934 -0.00072 0.00000 -0.00596 -0.00596 1.67338 A7 2.04693 -0.00009 0.00000 -0.00118 -0.00118 2.04575 A8 1.62874 0.00059 0.00000 0.00388 0.00388 1.63262 A9 1.66491 0.00005 0.00000 0.00372 0.00372 1.66863 A10 2.00915 0.00026 0.00000 0.00092 0.00091 2.01006 A11 2.10639 0.00007 0.00000 0.00033 0.00033 2.10672 A12 2.16757 -0.00032 0.00000 -0.00123 -0.00123 2.16634 A13 2.01108 0.00000 0.00000 0.00035 0.00035 2.01142 A14 2.15380 -0.00020 0.00000 -0.00103 -0.00103 2.15277 A15 2.11816 0.00019 0.00000 0.00072 0.00072 2.11888 A16 2.08741 -0.00019 0.00000 0.00065 0.00065 2.08807 A17 2.02921 0.00011 0.00000 -0.00025 -0.00025 2.02896 A18 2.10239 0.00010 0.00000 -0.00033 -0.00032 2.10207 A19 2.08805 0.00026 0.00000 0.00127 0.00126 2.08931 A20 2.08386 -0.00013 0.00000 -0.00029 -0.00029 2.08357 A21 2.10382 -0.00010 0.00000 -0.00072 -0.00071 2.10311 A22 2.15548 0.00001 0.00000 0.00013 0.00013 2.15562 A23 2.15435 -0.00004 0.00000 -0.00034 -0.00034 2.15400 A24 1.97335 0.00004 0.00000 0.00021 0.00021 1.97356 A25 2.15908 -0.00005 0.00000 -0.00025 -0.00025 2.15883 A26 2.15176 0.00003 0.00000 0.00017 0.00017 2.15193 A27 1.97230 0.00002 0.00000 0.00008 0.00008 1.97238 A28 2.27924 0.00035 0.00000 0.00183 0.00183 2.28107 A29 2.09760 -0.00065 0.00000 -0.00165 -0.00165 2.09595 D1 0.53684 -0.00019 0.00000 -0.00484 -0.00484 0.53200 D2 -2.91024 -0.00008 0.00000 -0.00668 -0.00668 -2.91692 D3 -1.16295 -0.00042 0.00000 -0.00594 -0.00594 -1.16890 D4 -2.76887 -0.00006 0.00000 -0.00287 -0.00287 -2.77174 D5 0.06724 0.00005 0.00000 -0.00471 -0.00471 0.06252 D6 1.81452 -0.00030 0.00000 -0.00397 -0.00397 1.81054 D7 -0.02368 -0.00012 0.00000 0.00141 0.00142 -0.02227 D8 2.98775 0.00009 0.00000 0.00363 0.00363 2.99138 D9 -3.00209 -0.00024 0.00000 -0.00053 -0.00053 -3.00262 D10 0.00934 -0.00003 0.00000 0.00168 0.00168 0.01103 D11 -0.51515 0.00024 0.00000 0.00256 0.00256 -0.51259 D12 2.61312 0.00020 0.00000 0.00368 0.00368 2.61680 D13 2.92089 0.00008 0.00000 0.00409 0.00408 2.92497 D14 -0.23403 0.00004 0.00000 0.00520 0.00520 -0.22882 D15 1.21384 -0.00028 0.00000 -0.00202 -0.00202 1.21182 D16 -1.94107 -0.00032 0.00000 -0.00091 -0.00090 -1.94198 D17 1.11712 -0.00028 0.00000 0.00359 0.00359 1.12070 D18 -0.98048 -0.00015 0.00000 0.00333 0.00334 -0.97714 D19 -3.03675 -0.00015 0.00000 0.00356 0.00355 -3.03321 D20 0.01120 -0.00014 0.00000 0.00254 0.00254 0.01373 D21 3.13477 -0.00012 0.00000 0.00474 0.00474 3.13952 D22 -3.11655 -0.00010 0.00000 0.00136 0.00136 -3.11519 D23 0.00703 -0.00008 0.00000 0.00357 0.00357 0.01060 D24 0.02303 0.00001 0.00000 -0.00145 -0.00145 0.02157 D25 -3.12039 -0.00001 0.00000 -0.00171 -0.00171 -3.12210 D26 -3.13315 -0.00003 0.00000 -0.00021 -0.00021 -3.13336 D27 0.00662 -0.00005 0.00000 -0.00047 -0.00047 0.00615 D28 0.48163 -0.00017 0.00000 -0.00594 -0.00594 0.47568 D29 -3.03514 -0.00009 0.00000 -0.00579 -0.00579 -3.04093 D30 -2.64235 -0.00018 0.00000 -0.00808 -0.00808 -2.65044 D31 0.12407 -0.00010 0.00000 -0.00793 -0.00793 0.11614 D32 0.00920 -0.00003 0.00000 -0.00181 -0.00181 0.00739 D33 3.13964 0.00000 0.00000 -0.00100 -0.00100 3.13864 D34 3.13170 -0.00001 0.00000 0.00052 0.00052 3.13223 D35 -0.02104 0.00002 0.00000 0.00133 0.00133 -0.01971 D36 -0.49532 0.00024 0.00000 0.00387 0.00387 -0.49145 D37 2.77795 0.00003 0.00000 0.00160 0.00160 2.77955 D38 3.03738 0.00016 0.00000 0.00368 0.00368 3.04106 D39 0.02746 -0.00005 0.00000 0.00141 0.00141 0.02887 D40 1.84910 -0.00017 0.00000 -0.00442 -0.00442 1.84467 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.015847 0.001800 NO RMS Displacement 0.004372 0.001200 NO Predicted change in Energy=-1.088154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006869 1.447272 0.013156 2 6 0 -1.550110 2.153624 -1.097059 3 6 0 -1.121982 3.569724 -0.940222 4 6 0 -1.806938 4.320959 0.144926 5 6 0 -2.799593 3.544936 0.920197 6 6 0 -2.657816 2.169661 1.034184 7 1 0 0.313254 3.536141 -2.521687 8 1 0 -2.001685 0.362915 0.025324 9 1 0 -1.230859 1.632837 -2.001879 10 6 0 -0.172994 4.089220 -1.730858 11 1 0 -3.381261 4.103098 1.654488 12 1 0 -3.148239 1.627945 1.843541 13 1 0 0.183626 5.106579 -1.643815 14 6 0 -1.546091 5.605309 0.430787 15 1 0 -0.824090 6.203317 -0.104601 16 1 0 -2.045971 6.150983 1.217449 17 16 0 -4.163835 3.503496 -0.963374 18 8 0 -3.287168 2.627370 -1.756647 19 8 0 -4.516471 4.874006 -1.141528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392889 0.000000 3 C 2.489329 1.487693 0.000000 4 C 2.883645 2.511140 1.486965 0.000000 5 C 2.418952 2.750686 2.505225 1.479399 0.000000 6 C 1.409991 2.401971 2.866574 2.478479 1.387255 7 H 4.021415 2.722691 2.135898 3.495995 4.640739 8 H 1.084438 2.161088 3.462627 3.964636 3.400398 9 H 2.167255 1.091714 2.211448 3.488070 3.828260 10 C 3.658493 2.458593 1.339985 2.498408 3.771387 11 H 3.411207 3.837261 3.481573 2.191970 1.090443 12 H 2.164642 3.387843 3.952918 3.454954 2.156147 13 H 4.575407 3.467669 2.135785 2.789111 4.232314 14 C 4.204284 3.774713 2.490610 1.341385 2.460880 15 H 4.902326 4.232268 2.778995 2.138113 3.466960 16 H 4.855589 4.645611 3.488868 2.134580 2.729064 17 S 3.135948 2.944755 3.042662 2.729750 2.326093 18 O 2.482740 1.917514 2.498521 2.945386 2.871436 19 O 4.401579 4.025139 3.642009 3.049983 2.994129 6 7 8 9 10 6 C 0.000000 7 H 4.831019 0.000000 8 H 2.170861 4.681407 0.000000 9 H 3.397362 2.505404 2.513250 0.000000 10 C 4.183839 1.080622 4.507065 2.688186 0.000000 11 H 2.155534 5.604580 4.306550 4.908710 4.664090 12 H 1.090426 5.888834 2.494153 4.296932 5.261776 13 H 4.885792 1.803813 5.483061 3.767739 1.081561 14 C 3.661107 4.056565 5.277751 4.668808 2.976009 15 H 4.574906 3.774876 5.959355 4.965321 2.745550 16 H 4.032229 5.136583 5.909725 5.607327 4.056036 17 S 2.835039 4.740647 3.938992 3.630455 4.105961 18 O 2.897295 3.791331 3.155256 2.297311 3.440312 19 O 3.937233 5.198170 5.294868 4.694744 4.452976 11 12 13 14 15 11 H 0.000000 12 H 2.493275 0.000000 13 H 4.959253 5.946753 0.000000 14 C 2.668695 4.514663 2.746747 0.000000 15 H 3.747591 5.489167 2.141846 1.079601 0.000000 16 H 2.483513 4.697325 3.774747 1.080036 1.800985 17 S 2.797346 3.525323 4.683299 3.635091 4.379545 18 O 3.717857 3.738917 4.266804 4.084646 4.645794 19 O 3.114596 4.617316 4.732578 3.439497 4.059059 16 17 18 19 16 H 0.000000 17 S 4.031193 0.000000 18 O 4.775109 1.471538 0.000000 19 O 3.646754 1.426319 2.633805 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 0.395656 -2.055657 0.577056 2 6 0 0.904643 -1.390938 -0.536146 3 6 0 1.419885 -0.003031 -0.389609 4 6 0 0.775169 0.800967 0.682301 5 6 0 -0.270410 0.096973 1.456754 6 6 0 -0.216435 -1.283247 1.585422 7 1 0 2.862441 -0.143161 -1.958512 8 1 0 0.332432 -3.138009 0.599908 9 1 0 1.197501 -1.940090 -1.433089 10 6 0 2.405846 0.447546 -1.177276 11 1 0 -0.821471 0.698172 2.180602 12 1 0 -0.746301 -1.784653 2.395893 13 1 0 2.825151 1.441301 -1.097217 14 6 0 1.114163 2.069247 0.957734 15 1 0 1.876549 2.615092 0.422610 16 1 0 0.643529 2.653379 1.734761 17 16 0 -1.619826 0.121992 -0.437754 18 8 0 -0.793929 -0.815691 -1.214972 19 8 0 -1.884035 1.510058 -0.632316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955450 1.1018082 0.9364452 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 349.5603484756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002496 0.001442 0.006766 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541595624E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.000021467 -0.000008083 0.000024760 2 6 0.000002870 0.000002589 -0.000016311 3 6 0.000008943 0.000010805 -0.000007368 4 6 0.000004522 0.000011427 0.000001295 5 6 -0.000014178 0.000020633 -0.000011874 6 6 0.000004353 -0.000024339 -0.000002829 7 1 -0.000000510 -0.000000014 -0.000000254 8 1 0.000006960 0.000000062 0.000003928 9 1 -0.000009751 -0.000001021 -0.000006165 10 6 -0.000003221 0.000000931 0.000004356 11 1 -0.000004386 0.000000157 -0.000003333 12 1 0.000001819 0.000000549 0.000000255 13 1 -0.000000267 -0.000000051 0.000000604 14 6 0.000006468 -0.000005976 0.000002850 15 1 -0.000000712 -0.000000418 -0.000000645 16 1 0.000000602 -0.000000168 0.000000159 17 16 -0.000016262 0.000013724 0.000031350 18 8 0.000033908 -0.000017623 -0.000022897 19 8 0.000000307 -0.000003186 0.000002119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033908 RMS 0.000011079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038849 RMS 0.000008717 Search for a saddle point. Step number 9 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06446 0.00218 0.00996 0.01134 0.01407 Eigenvalues --- 0.01671 0.01805 0.01920 0.01961 0.02151 Eigenvalues --- 0.02345 0.02877 0.04045 0.04419 0.04566 Eigenvalues --- 0.05019 0.06654 0.07864 0.08422 0.08544 Eigenvalues --- 0.08595 0.10207 0.10446 0.10684 0.10805 Eigenvalues --- 0.10916 0.13751 0.14676 0.14877 0.15808 Eigenvalues --- 0.17945 0.21237 0.26028 0.26423 0.26848 Eigenvalues --- 0.26902 0.27282 0.27934 0.28025 0.28086 Eigenvalues --- 0.31256 0.36968 0.37491 0.39308 0.45800 Eigenvalues --- 0.50340 0.57601 0.61298 0.72295 0.75610 Eigenvalues --- 0.77219 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R18 D1 1 -0.77836 0.19178 -0.18410 0.18056 0.17741 D37 D11 D30 R2 D4 1 -0.15737 -0.15553 0.14632 -0.14074 0.13432 RFO step: Lambda0=2.286854128D-08 Lambda=-4.95451015D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055376 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00002 0.00000 -0.00005 -0.00005 2.63213 R2 2.66450 -0.00001 0.00000 0.00006 0.00006 2.66455 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00001 0.00000 0.00000 0.00000 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62358 -0.00002 0.00000 0.00056 0.00056 3.62413 R7 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R8 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R9 2.79566 0.00001 0.00000 0.00002 0.00002 2.79567 R10 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R11 2.62153 0.00002 0.00000 -0.00002 -0.00002 2.62151 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06061 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78080 0.00003 0.00000 -0.00005 -0.00005 2.78076 R19 2.69535 0.00000 0.00000 -0.00002 -0.00002 2.69533 A1 2.05868 -0.00001 0.00000 0.00002 0.00002 2.05870 A2 2.11116 0.00000 0.00000 0.00001 0.00001 2.11118 A3 2.10178 0.00000 0.00000 -0.00003 -0.00003 2.10175 A4 2.08639 0.00000 0.00000 0.00005 0.00005 2.08644 A5 2.11133 0.00000 0.00000 0.00004 0.00004 2.11137 A6 1.67338 -0.00002 0.00000 0.00001 0.00001 1.67339 A7 2.04575 0.00000 0.00000 0.00003 0.00003 2.04578 A8 1.63262 0.00000 0.00000 -0.00017 -0.00017 1.63245 A9 1.66863 0.00001 0.00000 -0.00026 -0.00026 1.66836 A10 2.01006 0.00000 0.00000 0.00002 0.00002 2.01007 A11 2.10672 0.00000 0.00000 0.00002 0.00002 2.10674 A12 2.16634 -0.00001 0.00000 -0.00003 -0.00003 2.16630 A13 2.01142 0.00000 0.00000 0.00001 0.00001 2.01143 A14 2.15277 0.00000 0.00000 0.00000 0.00000 2.15278 A15 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A16 2.08807 0.00000 0.00000 -0.00008 -0.00008 2.08798 A17 2.02896 0.00000 0.00000 0.00004 0.00004 2.02900 A18 2.10207 0.00000 0.00000 0.00006 0.00006 2.10213 A19 2.08931 0.00000 0.00000 -0.00001 -0.00001 2.08931 A20 2.08357 0.00000 0.00000 -0.00002 -0.00002 2.08355 A21 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A22 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28107 0.00000 0.00000 0.00006 0.00006 2.28113 A29 2.09595 -0.00004 0.00000 -0.00012 -0.00012 2.09584 D1 0.53200 0.00000 0.00000 -0.00010 -0.00010 0.53190 D2 -2.91692 0.00001 0.00000 0.00039 0.00039 -2.91653 D3 -1.16890 0.00001 0.00000 0.00009 0.00009 -1.16881 D4 -2.77174 0.00000 0.00000 -0.00002 -0.00002 -2.77176 D5 0.06252 0.00001 0.00000 0.00046 0.00046 0.06299 D6 1.81054 0.00000 0.00000 0.00017 0.00017 1.81071 D7 -0.02227 0.00000 0.00000 -0.00011 -0.00011 -0.02238 D8 2.99138 0.00000 0.00000 -0.00014 -0.00014 2.99124 D9 -3.00262 0.00000 0.00000 -0.00019 -0.00019 -3.00281 D10 0.01103 0.00000 0.00000 -0.00022 -0.00022 0.01081 D11 -0.51259 0.00000 0.00000 0.00054 0.00054 -0.51205 D12 2.61680 0.00000 0.00000 0.00055 0.00055 2.61735 D13 2.92497 -0.00001 0.00000 0.00007 0.00007 2.92504 D14 -0.22882 0.00000 0.00000 0.00008 0.00008 -0.22874 D15 1.21182 -0.00002 0.00000 0.00046 0.00046 1.21228 D16 -1.94198 -0.00001 0.00000 0.00047 0.00047 -1.94151 D17 1.12070 -0.00001 0.00000 -0.00021 -0.00021 1.12049 D18 -0.97714 -0.00001 0.00000 -0.00024 -0.00024 -0.97737 D19 -3.03321 -0.00001 0.00000 -0.00021 -0.00021 -3.03341 D20 0.01373 -0.00001 0.00000 -0.00072 -0.00072 0.01301 D21 3.13952 0.00000 0.00000 -0.00097 -0.00097 3.13854 D22 -3.11519 -0.00001 0.00000 -0.00074 -0.00074 -3.11592 D23 0.01060 -0.00001 0.00000 -0.00099 -0.00099 0.00961 D24 0.02157 0.00000 0.00000 -0.00002 -0.00002 0.02155 D25 -3.12210 0.00000 0.00000 -0.00004 -0.00004 -3.12214 D26 -3.13336 0.00000 0.00000 -0.00001 -0.00001 -3.13337 D27 0.00615 0.00000 0.00000 -0.00003 -0.00003 0.00612 D28 0.47568 0.00001 0.00000 0.00054 0.00054 0.47622 D29 -3.04093 0.00001 0.00000 0.00059 0.00059 -3.04034 D30 -2.65044 0.00001 0.00000 0.00078 0.00078 -2.64965 D31 0.11614 0.00000 0.00000 0.00084 0.00084 0.11697 D32 0.00739 0.00000 0.00000 0.00012 0.00012 0.00751 D33 3.13864 0.00000 0.00000 0.00012 0.00012 3.13876 D34 3.13223 0.00000 0.00000 -0.00015 -0.00015 3.13208 D35 -0.01971 0.00000 0.00000 -0.00015 -0.00015 -0.01985 D36 -0.49145 0.00000 0.00000 -0.00009 -0.00009 -0.49154 D37 2.77955 0.00000 0.00000 -0.00006 -0.00006 2.77948 D38 3.04106 0.00000 0.00000 -0.00014 -0.00014 3.04092 D39 0.02887 0.00000 0.00000 -0.00011 -0.00011 0.02876 D40 1.84467 0.00000 0.00000 0.00021 0.00021 1.84488 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001732 0.001800 YES RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-1.333829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9175 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0816 -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(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9538 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9608 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4229 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5413 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9701 -DE/DX = 0.0 ! ! A6 A(1,2,18) 95.8774 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2129 -DE/DX = 0.0 ! ! A8 A(3,2,18) 93.5424 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.6053 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1679 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7062 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1219 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.246 -DE/DX = 0.0 ! ! A14 A(3,4,14) 123.3448 -DE/DX = 0.0 ! ! A15 A(5,4,14) 121.4028 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6373 -DE/DX = 0.0 ! ! A17 A(4,5,11) 116.2509 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.4398 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7088 -DE/DX = 0.0 ! ! A20 A(1,6,12) 119.3797 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.4992 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5078 -DE/DX = 0.0 ! ! A23 A(3,10,13) 123.4153 -DE/DX = 0.0 ! ! A24 A(7,10,13) 113.0767 -DE/DX = 0.0 ! ! A25 A(4,14,15) 123.6921 -DE/DX = 0.0 ! ! A26 A(4,14,16) 123.2965 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6957 -DE/DX = 0.0 ! ! A29 A(2,18,17) 120.0892 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4813 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.1271 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -66.9729 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -158.8092 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.5823 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 103.7365 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2758 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 171.3934 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0374 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) 0.6319 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3693 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 149.9316 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 167.5885 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -13.1106 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) 69.4321 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -111.267 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 64.2114 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) -55.9858 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -173.7899 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7868 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 179.881 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -178.4871 -DE/DX = 0.0 ! ! D23 D(10,3,4,14) 0.6071 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.236 -DE/DX = 0.0 ! ! D25 D(2,3,10,13) -178.8832 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5283 -DE/DX = 0.0 ! ! D27 D(4,3,10,13) 0.3525 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.2547 -DE/DX = 0.0 ! ! D29 D(3,4,5,11) -174.2323 -DE/DX = 0.0 ! ! D30 D(14,4,5,6) -151.8587 -DE/DX = 0.0 ! ! D31 D(14,4,5,11) 6.6543 -DE/DX = 0.0 ! ! D32 D(3,4,14,15) 0.4233 -DE/DX = 0.0 ! ! D33 D(3,4,14,16) 179.8307 -DE/DX = 0.0 ! ! D34 D(5,4,14,15) 179.4634 -DE/DX = 0.0 ! ! D35 D(5,4,14,16) -1.1292 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.1578 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 159.2563 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 174.2399 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 1.654 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) 105.6919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006869 1.447272 0.013156 2 6 0 -1.550110 2.153624 -1.097059 3 6 0 -1.121982 3.569724 -0.940222 4 6 0 -1.806938 4.320959 0.144926 5 6 0 -2.799593 3.544936 0.920197 6 6 0 -2.657816 2.169661 1.034184 7 1 0 0.313254 3.536141 -2.521687 8 1 0 -2.001685 0.362915 0.025324 9 1 0 -1.230859 1.632837 -2.001879 10 6 0 -0.172994 4.089220 -1.730858 11 1 0 -3.381261 4.103098 1.654488 12 1 0 -3.148239 1.627945 1.843541 13 1 0 0.183626 5.106579 -1.643815 14 6 0 -1.546091 5.605309 0.430787 15 1 0 -0.824090 6.203317 -0.104601 16 1 0 -2.045971 6.150983 1.217449 17 16 0 -4.163835 3.503496 -0.963374 18 8 0 -3.287168 2.627370 -1.756647 19 8 0 -4.516471 4.874006 -1.141528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392889 0.000000 3 C 2.489329 1.487693 0.000000 4 C 2.883645 2.511140 1.486965 0.000000 5 C 2.418952 2.750686 2.505225 1.479399 0.000000 6 C 1.409991 2.401971 2.866574 2.478479 1.387255 7 H 4.021415 2.722691 2.135898 3.495995 4.640739 8 H 1.084438 2.161088 3.462627 3.964636 3.400398 9 H 2.167255 1.091714 2.211448 3.488070 3.828260 10 C 3.658493 2.458593 1.339985 2.498408 3.771387 11 H 3.411207 3.837261 3.481573 2.191970 1.090443 12 H 2.164642 3.387843 3.952918 3.454954 2.156147 13 H 4.575407 3.467669 2.135785 2.789111 4.232314 14 C 4.204284 3.774713 2.490610 1.341385 2.460880 15 H 4.902326 4.232268 2.778995 2.138113 3.466960 16 H 4.855589 4.645611 3.488868 2.134580 2.729064 17 S 3.135948 2.944755 3.042662 2.729750 2.326093 18 O 2.482740 1.917514 2.498521 2.945386 2.871436 19 O 4.401579 4.025139 3.642009 3.049983 2.994129 6 7 8 9 10 6 C 0.000000 7 H 4.831019 0.000000 8 H 2.170861 4.681407 0.000000 9 H 3.397362 2.505404 2.513250 0.000000 10 C 4.183839 1.080622 4.507065 2.688186 0.000000 11 H 2.155534 5.604580 4.306550 4.908710 4.664090 12 H 1.090426 5.888834 2.494153 4.296932 5.261776 13 H 4.885792 1.803813 5.483061 3.767739 1.081561 14 C 3.661107 4.056565 5.277751 4.668808 2.976009 15 H 4.574906 3.774876 5.959355 4.965321 2.745550 16 H 4.032229 5.136583 5.909725 5.607327 4.056036 17 S 2.835039 4.740647 3.938992 3.630455 4.105961 18 O 2.897295 3.791331 3.155256 2.297311 3.440312 19 O 3.937233 5.198170 5.294868 4.694744 4.452976 11 12 13 14 15 11 H 0.000000 12 H 2.493275 0.000000 13 H 4.959253 5.946753 0.000000 14 C 2.668695 4.514663 2.746747 0.000000 15 H 3.747591 5.489167 2.141846 1.079601 0.000000 16 H 2.483513 4.697325 3.774747 1.080036 1.800985 17 S 2.797346 3.525323 4.683299 3.635091 4.379545 18 O 3.717857 3.738917 4.266804 4.084646 4.645794 19 O 3.114596 4.617316 4.732578 3.439497 4.059059 16 17 18 19 16 H 0.000000 17 S 4.031193 0.000000 18 O 4.775109 1.471538 0.000000 19 O 3.646754 1.426319 2.633805 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 0.395656 -2.055657 0.577056 2 6 0 0.904643 -1.390938 -0.536146 3 6 0 1.419885 -0.003031 -0.389609 4 6 0 0.775169 0.800967 0.682301 5 6 0 -0.270410 0.096973 1.456754 6 6 0 -0.216435 -1.283247 1.585422 7 1 0 2.862441 -0.143161 -1.958512 8 1 0 0.332432 -3.138009 0.599908 9 1 0 1.197501 -1.940090 -1.433089 10 6 0 2.405846 0.447546 -1.177276 11 1 0 -0.821471 0.698172 2.180602 12 1 0 -0.746301 -1.784653 2.395893 13 1 0 2.825151 1.441301 -1.097217 14 6 0 1.114163 2.069247 0.957734 15 1 0 1.876549 2.615092 0.422610 16 1 0 0.643529 2.653379 1.734761 17 16 0 -1.619826 0.121992 -0.437754 18 8 0 -0.793929 -0.815691 -1.214972 19 8 0 -1.884035 1.510058 -0.632316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955450 1.1018082 0.9364452 ********************************************************************** 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 -1.10721 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74857 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54656 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44350 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36910 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02234 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27503 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339830 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877163 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345834 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005658 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856839 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319890 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832241 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863397 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838871 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357979 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841051 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830070 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610771 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612411 Mulliken charges: 1 1 C -0.339830 2 C 0.122837 3 C -0.021857 4 C 0.069524 5 C -0.345834 6 C -0.005658 7 H 0.156595 8 H 0.166727 9 H 0.143161 10 C -0.319890 11 H 0.167759 12 H 0.136603 13 H 0.161129 14 C -0.357979 15 H 0.158949 16 H 0.161016 17 S 1.169930 18 O -0.610771 19 O -0.612411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173103 2 C 0.265998 3 C -0.021857 4 C 0.069524 5 C -0.178075 6 C 0.130945 10 C -0.002167 14 C -0.038013 17 S 1.169930 18 O -0.610771 19 O -0.612411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6163 Y= -1.0773 Z= 1.4833 Tot= 1.9341 N-N= 3.495603484756D+02 E-N=-6.274542736751D+02 KE=-3.453944359125D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|GCF14|09-Mar-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.0068692158,1.447272025,0.013 1559385|C,-1.5501103231,2.1536244259,-1.0970590257|C,-1.1219817967,3.5 697242791,-0.9402223496|C,-1.8069379249,4.3209587671,0.1449259702|C,-2 .7995929382,3.5449357001,0.9201966831|C,-2.6578161545,2.1696606071,1.0 341842031|H,0.3132543811,3.5361408461,-2.5216870466|H,-2.0016854504,0. 3629151625,0.0253236725|H,-1.2308588928,1.6328373768,-2.0018791134|C,- 0.1729937908,4.0892197872,-1.7308580528|H,-3.3812607712,4.1030980322,1 .6544876735|H,-3.1482386313,1.6279451205,1.843541184|H,0.1836257856,5. 1065793537,-1.6438150576|C,-1.5460905029,5.6053089991,0.4307865249|H,- 0.8240904087,6.2033172649,-0.1046014064|H,-2.045970938,6.1509830836,1. 2174487463|S,-4.1638345666,3.5034963348,-0.9633737622|O,-3.2871675331, 2.6273699899,-1.7566465818|O,-4.5164710479,4.8740055842,-1.1415282001| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=6.467e-009|RMSF= 1.108e-005|Dipole=0.273573,-0.4134441,0.5772727|PG=C01 [X(C8H8O2S1)]|| @ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 15:00:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0068692158,1.447272025,0.0131559385 C,0,-1.5501103231,2.1536244259,-1.0970590257 C,0,-1.1219817967,3.5697242791,-0.9402223496 C,0,-1.8069379249,4.3209587671,0.1449259702 C,0,-2.7995929382,3.5449357001,0.9201966831 C,0,-2.6578161545,2.1696606071,1.0341842031 H,0,0.3132543811,3.5361408461,-2.5216870466 H,0,-2.0016854504,0.3629151625,0.0253236725 H,0,-1.2308588928,1.6328373768,-2.0018791134 C,0,-0.1729937908,4.0892197872,-1.7308580528 H,0,-3.3812607712,4.1030980322,1.6544876735 H,0,-3.1482386313,1.6279451205,1.843541184 H,0,0.1836257856,5.1065793537,-1.6438150576 C,0,-1.5460905029,5.6053089991,0.4307865249 H,0,-0.8240904087,6.2033172649,-0.1046014064 H,0,-2.045970938,6.1509830836,1.2174487463 S,0,-4.1638345666,3.5034963348,-0.9633737622 O,0,-3.2871675331,2.6273699899,-1.7566465818 O,0,-4.5164710479,4.8740055842,-1.1415282001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9175 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0816 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(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9538 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9608 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4229 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5413 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9701 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 95.8774 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2129 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 93.5424 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.6053 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1679 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7062 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1219 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.246 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.3448 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 121.4028 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6373 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 116.2509 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.4398 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7088 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 119.3797 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.4992 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5078 calculate D2E/DX2 analytically ! ! A23 A(3,10,13) 123.4153 calculate D2E/DX2 analytically ! ! A24 A(7,10,13) 113.0767 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 123.6921 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 123.2965 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6957 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 120.0892 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.4813 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.1271 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -66.9729 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -158.8092 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.5823 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) 103.7365 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.2758 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 171.3934 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.0374 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) 0.6319 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -29.3693 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 149.9316 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 167.5885 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.1106 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) 69.4321 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) -111.267 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 64.2114 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) -55.9858 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) -173.7899 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.7868 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 179.881 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -178.4871 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,14) 0.6071 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.236 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,13) -178.8832 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5283 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,13) 0.3525 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 27.2547 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,11) -174.2323 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,6) -151.8587 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,11) 6.6543 calculate D2E/DX2 analytically ! ! D32 D(3,4,14,15) 0.4233 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,16) 179.8307 calculate D2E/DX2 analytically ! ! D34 D(5,4,14,15) 179.4634 calculate D2E/DX2 analytically ! ! D35 D(5,4,14,16) -1.1292 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -28.1578 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) 159.2563 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 174.2399 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 1.654 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) 105.6919 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 -2.006869 1.447272 0.013156 2 6 0 -1.550110 2.153624 -1.097059 3 6 0 -1.121982 3.569724 -0.940222 4 6 0 -1.806938 4.320959 0.144926 5 6 0 -2.799593 3.544936 0.920197 6 6 0 -2.657816 2.169661 1.034184 7 1 0 0.313254 3.536141 -2.521687 8 1 0 -2.001685 0.362915 0.025324 9 1 0 -1.230859 1.632837 -2.001879 10 6 0 -0.172994 4.089220 -1.730858 11 1 0 -3.381261 4.103098 1.654488 12 1 0 -3.148239 1.627945 1.843541 13 1 0 0.183626 5.106579 -1.643815 14 6 0 -1.546091 5.605309 0.430787 15 1 0 -0.824090 6.203317 -0.104601 16 1 0 -2.045971 6.150983 1.217449 17 16 0 -4.163835 3.503496 -0.963374 18 8 0 -3.287168 2.627370 -1.756647 19 8 0 -4.516471 4.874006 -1.141528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392889 0.000000 3 C 2.489329 1.487693 0.000000 4 C 2.883645 2.511140 1.486965 0.000000 5 C 2.418952 2.750686 2.505225 1.479399 0.000000 6 C 1.409991 2.401971 2.866574 2.478479 1.387255 7 H 4.021415 2.722691 2.135898 3.495995 4.640739 8 H 1.084438 2.161088 3.462627 3.964636 3.400398 9 H 2.167255 1.091714 2.211448 3.488070 3.828260 10 C 3.658493 2.458593 1.339985 2.498408 3.771387 11 H 3.411207 3.837261 3.481573 2.191970 1.090443 12 H 2.164642 3.387843 3.952918 3.454954 2.156147 13 H 4.575407 3.467669 2.135785 2.789111 4.232314 14 C 4.204284 3.774713 2.490610 1.341385 2.460880 15 H 4.902326 4.232268 2.778995 2.138113 3.466960 16 H 4.855589 4.645611 3.488868 2.134580 2.729064 17 S 3.135948 2.944755 3.042662 2.729750 2.326093 18 O 2.482740 1.917514 2.498521 2.945386 2.871436 19 O 4.401579 4.025139 3.642009 3.049983 2.994129 6 7 8 9 10 6 C 0.000000 7 H 4.831019 0.000000 8 H 2.170861 4.681407 0.000000 9 H 3.397362 2.505404 2.513250 0.000000 10 C 4.183839 1.080622 4.507065 2.688186 0.000000 11 H 2.155534 5.604580 4.306550 4.908710 4.664090 12 H 1.090426 5.888834 2.494153 4.296932 5.261776 13 H 4.885792 1.803813 5.483061 3.767739 1.081561 14 C 3.661107 4.056565 5.277751 4.668808 2.976009 15 H 4.574906 3.774876 5.959355 4.965321 2.745550 16 H 4.032229 5.136583 5.909725 5.607327 4.056036 17 S 2.835039 4.740647 3.938992 3.630455 4.105961 18 O 2.897295 3.791331 3.155256 2.297311 3.440312 19 O 3.937233 5.198170 5.294868 4.694744 4.452976 11 12 13 14 15 11 H 0.000000 12 H 2.493275 0.000000 13 H 4.959253 5.946753 0.000000 14 C 2.668695 4.514663 2.746747 0.000000 15 H 3.747591 5.489167 2.141846 1.079601 0.000000 16 H 2.483513 4.697325 3.774747 1.080036 1.800985 17 S 2.797346 3.525323 4.683299 3.635091 4.379545 18 O 3.717857 3.738917 4.266804 4.084646 4.645794 19 O 3.114596 4.617316 4.732578 3.439497 4.059059 16 17 18 19 16 H 0.000000 17 S 4.031193 0.000000 18 O 4.775109 1.471538 0.000000 19 O 3.646754 1.426319 2.633805 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 0.395656 -2.055657 0.577056 2 6 0 0.904643 -1.390938 -0.536146 3 6 0 1.419885 -0.003031 -0.389609 4 6 0 0.775169 0.800967 0.682301 5 6 0 -0.270410 0.096973 1.456754 6 6 0 -0.216435 -1.283247 1.585422 7 1 0 2.862441 -0.143161 -1.958512 8 1 0 0.332432 -3.138009 0.599908 9 1 0 1.197501 -1.940090 -1.433089 10 6 0 2.405846 0.447546 -1.177276 11 1 0 -0.821471 0.698172 2.180602 12 1 0 -0.746301 -1.784653 2.395893 13 1 0 2.825151 1.441301 -1.097217 14 6 0 1.114163 2.069247 0.957734 15 1 0 1.876549 2.615092 0.422610 16 1 0 0.643529 2.653379 1.734761 17 16 0 -1.619826 0.121992 -0.437754 18 8 0 -0.793929 -0.815691 -1.214972 19 8 0 -1.884035 1.510058 -0.632316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955450 1.1018082 0.9364452 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 349.5603484756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\endo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541595794E-02 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-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=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-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 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16842 -1.10721 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77213 -0.74857 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60121 -0.58671 -0.54656 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44350 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36910 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01506 0.02234 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27503 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339830 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877163 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930476 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345834 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005658 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856839 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319890 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832241 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863397 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838871 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357979 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841051 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830070 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610771 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612411 Mulliken charges: 1 1 C -0.339830 2 C 0.122837 3 C -0.021857 4 C 0.069524 5 C -0.345834 6 C -0.005658 7 H 0.156595 8 H 0.166727 9 H 0.143161 10 C -0.319890 11 H 0.167759 12 H 0.136603 13 H 0.161129 14 C -0.357979 15 H 0.158949 16 H 0.161016 17 S 1.169930 18 O -0.610771 19 O -0.612411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173103 2 C 0.265998 3 C -0.021857 4 C 0.069524 5 C -0.178075 6 C 0.130945 10 C -0.002167 14 C -0.038013 17 S 1.169930 18 O -0.610771 19 O -0.612411 APT charges: 1 1 C -0.749312 2 C 0.317657 3 C -0.021236 4 C 0.124488 5 C -0.604926 6 C 0.316126 7 H 0.211944 8 H 0.217136 9 H 0.142586 10 C -0.384249 11 H 0.180099 12 H 0.156110 13 H 0.162703 14 C -0.441827 15 H 0.158399 16 H 0.213611 17 S 1.197324 18 O -0.518541 19 O -0.678088 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532176 2 C 0.460243 3 C -0.021236 4 C 0.124488 5 C -0.424827 6 C 0.472236 10 C -0.009602 14 C -0.069817 17 S 1.197324 18 O -0.518541 19 O -0.678088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6163 Y= -1.0773 Z= 1.4833 Tot= 1.9341 N-N= 3.495603484756D+02 E-N=-6.274542736810D+02 KE=-3.453944359144D+01 Exact polarizability: 93.885 -11.245 130.081 -19.075 6.208 92.178 Approx polarizability: 69.790 -17.962 123.289 -17.779 5.495 75.201 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -483.1402 -1.6089 -1.2926 -0.1576 0.0279 0.4084 Low frequencies --- 1.0292 53.4068 97.6551 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9127340 14.0244958 46.6278709 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -483.1402 53.4068 97.6551 Red. masses -- 9.3152 4.0854 6.4741 Frc consts -- 1.2811 0.0069 0.0364 IR Inten -- 36.8260 0.2386 1.9970 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.07 -0.02 -0.01 -0.07 -0.05 0.06 0.03 2 6 0.45 -0.19 0.25 -0.02 0.00 -0.06 0.02 0.01 0.03 3 6 0.02 -0.04 0.02 0.07 -0.04 0.02 0.06 0.00 0.00 4 6 0.01 -0.02 0.00 -0.01 0.01 -0.07 0.11 0.02 0.01 5 6 0.24 -0.05 0.29 0.05 -0.01 -0.01 -0.02 0.11 -0.07 6 6 -0.02 0.07 0.05 0.04 -0.01 -0.03 -0.07 0.11 -0.02 7 1 0.03 0.01 0.03 0.32 -0.17 0.25 0.04 -0.07 -0.01 8 1 -0.28 -0.01 -0.07 -0.07 -0.01 -0.10 -0.07 0.07 0.07 9 1 0.31 -0.08 0.14 -0.06 0.03 -0.08 0.03 -0.03 0.06 10 6 -0.02 0.02 -0.01 0.25 -0.14 0.19 0.07 -0.05 -0.02 11 1 0.11 0.02 0.13 0.08 -0.02 0.03 -0.04 0.16 -0.13 12 1 -0.22 -0.06 -0.16 0.07 -0.02 -0.01 -0.13 0.16 -0.03 13 1 -0.11 0.06 -0.09 0.35 -0.19 0.28 0.10 -0.06 -0.04 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 16 -0.07 0.02 -0.13 -0.02 0.01 0.04 -0.03 -0.06 -0.05 18 8 -0.36 0.13 -0.14 0.00 0.09 -0.02 0.10 0.09 -0.08 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 -- 146.7014 181.2782 222.1951 Red. masses -- 6.8120 10.3081 5.5540 Frc consts -- 0.0864 0.1996 0.1616 IR Inten -- 5.2159 0.3183 14.9551 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 2 6 -0.04 0.09 -0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 3 6 0.01 0.07 -0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 4 6 0.04 0.04 0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 5 6 0.06 0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 6 6 0.12 0.01 -0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 7 1 0.24 0.01 0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 8 1 0.10 0.04 -0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 9 1 -0.12 0.16 -0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 10 6 0.20 0.00 0.17 0.11 0.03 0.06 -0.06 0.00 0.04 11 1 0.07 -0.03 0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 12 1 0.18 -0.04 -0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 13 1 0.32 -0.06 0.32 0.13 0.02 0.09 0.07 -0.06 0.13 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 16 -0.14 -0.01 0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 18 8 -0.25 -0.14 0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 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 -- 252.8055 296.5943 327.8816 Red. masses -- 4.6282 11.4115 3.0675 Frc consts -- 0.1743 0.5915 0.1943 IR Inten -- 13.9346 40.5832 16.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 0.12 -0.07 0.00 -0.07 0.02 -0.03 0.03 2 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 -0.03 -0.03 -0.01 3 6 -0.13 0.01 -0.05 -0.03 0.01 -0.02 -0.01 -0.05 0.02 4 6 -0.10 0.01 -0.03 0.02 0.02 0.01 -0.02 -0.06 0.02 5 6 -0.02 -0.02 0.03 0.03 0.02 0.01 -0.01 -0.03 0.04 6 6 0.24 0.00 0.16 -0.13 0.01 -0.11 0.02 -0.04 0.03 7 1 0.02 -0.18 0.11 0.11 0.27 0.07 0.10 0.40 0.06 8 1 0.38 0.01 0.24 -0.13 0.00 -0.10 0.06 -0.03 0.04 9 1 -0.21 -0.01 -0.05 0.11 0.00 -0.01 -0.04 -0.03 -0.02 10 6 0.00 -0.11 0.05 0.00 0.15 0.10 -0.04 0.19 0.12 11 1 -0.10 -0.04 -0.03 0.02 0.02 0.00 0.00 -0.03 0.04 12 1 0.47 -0.01 0.30 -0.29 0.01 -0.22 0.05 -0.05 0.04 13 1 0.11 -0.16 0.08 -0.05 0.16 0.27 -0.21 0.25 0.31 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 16 -0.01 0.05 -0.17 0.27 0.12 -0.13 -0.09 0.00 -0.06 18 8 -0.04 -0.03 -0.08 -0.21 -0.50 0.21 0.08 0.03 0.07 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 -- 335.0197 401.4838 427.4988 Red. masses -- 7.2949 2.5838 3.0189 Frc consts -- 0.4824 0.2454 0.3251 IR Inten -- 72.1433 0.0325 2.6807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 2 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 3 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 4 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.16 -0.04 0.16 5 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 6 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 7 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 8 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 9 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 10 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.05 0.02 -0.01 11 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 12 1 0.19 0.06 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.06 13 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 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 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 18 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 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 -- 455.3102 490.9884 550.1074 Red. masses -- 2.7451 3.6162 3.3722 Frc consts -- 0.3353 0.5136 0.6013 IR Inten -- 7.1799 3.2520 3.2673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 -0.06 -0.12 0.10 2 6 0.08 -0.04 0.03 0.07 0.17 0.01 -0.08 0.10 0.17 3 6 -0.02 0.00 0.13 0.11 0.12 0.01 0.07 0.10 -0.01 4 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 0.06 0.06 -0.01 5 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 0.06 -0.14 -0.14 6 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 -0.04 -0.17 0.09 7 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 0.31 -0.09 0.21 8 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 -0.13 -0.07 9 1 0.16 0.07 -0.01 0.09 0.14 0.03 -0.10 0.10 0.16 10 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 0.07 0.06 -0.04 11 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.06 0.02 -0.13 -0.17 12 1 0.42 0.03 0.17 0.21 -0.17 0.21 -0.08 -0.03 0.13 13 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 -0.15 0.18 -0.31 14 6 0.07 0.09 0.01 0.01 -0.14 -0.08 0.05 0.07 -0.02 15 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 -0.23 0.20 -0.30 16 1 0.04 0.21 -0.10 0.04 0.09 -0.24 0.34 -0.04 0.24 17 16 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 18 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 -0.06 -0.02 -0.08 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 -- 596.7962 603.7393 720.9644 Red. masses -- 1.1848 1.4053 3.5497 Frc consts -- 0.2486 0.3018 1.0871 IR Inten -- 5.4461 5.3367 5.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.04 -0.05 0.02 0.04 -0.05 0.02 2 6 -0.05 0.02 0.00 0.02 0.00 0.07 -0.07 0.03 0.02 3 6 0.00 0.01 -0.01 -0.05 0.06 -0.07 0.24 -0.09 0.20 4 6 -0.02 0.02 -0.04 -0.04 0.05 -0.06 -0.22 0.08 -0.20 5 6 0.06 -0.02 0.04 0.03 -0.05 -0.03 0.02 0.03 0.07 6 6 -0.04 -0.02 -0.01 -0.01 -0.05 0.03 -0.02 0.02 -0.07 7 1 0.23 -0.09 0.20 -0.37 0.21 -0.38 -0.30 0.16 -0.31 8 1 0.13 -0.02 0.04 -0.03 -0.05 -0.02 0.10 -0.05 0.05 9 1 -0.08 0.02 -0.01 0.13 -0.04 0.13 -0.32 0.15 -0.14 10 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.03 -0.03 11 1 0.15 -0.03 0.12 0.08 -0.05 0.02 0.27 -0.03 0.31 12 1 -0.11 -0.02 -0.05 0.01 0.00 0.07 -0.06 0.02 -0.09 13 1 -0.20 0.12 -0.20 0.48 -0.21 0.43 0.06 0.00 0.00 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 0.18 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.03 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 -- 779.3125 823.6149 840.7497 Red. masses -- 1.4037 5.1098 2.8419 Frc consts -- 0.5023 2.0422 1.1836 IR Inten -- 112.2988 0.7776 1.6333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 2 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 3 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 4 6 0.02 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 5 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 6 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 7 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 8 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 9 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 10 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 11 1 0.37 -0.02 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 12 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 13 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 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 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 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 -- 856.0721 916.7893 947.1573 Red. masses -- 2.6352 1.4186 1.5577 Frc consts -- 1.1379 0.7025 0.8234 IR Inten -- 6.6365 2.7808 7.8992 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.07 0.08 0.04 0.05 0.02 -0.01 -0.02 2 6 0.02 -0.06 -0.04 0.03 0.00 0.01 -0.03 0.12 0.07 3 6 0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 -0.04 0.00 4 6 -0.03 0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 5 6 -0.03 0.00 0.05 -0.07 -0.01 -0.06 -0.03 0.02 0.05 6 6 0.05 -0.02 0.04 -0.07 -0.02 -0.03 0.02 0.00 -0.04 7 1 0.09 0.11 -0.08 0.09 0.07 -0.01 0.35 0.39 -0.17 8 1 -0.68 0.04 -0.28 -0.35 0.05 -0.21 0.06 -0.01 -0.19 9 1 0.06 -0.17 0.04 -0.26 0.03 -0.10 0.29 0.09 0.18 10 6 0.03 -0.01 -0.03 -0.01 -0.03 -0.01 -0.01 -0.13 -0.06 11 1 -0.03 -0.06 0.10 0.56 -0.07 0.48 -0.18 -0.02 -0.04 12 1 -0.38 -0.10 -0.27 0.28 -0.01 0.21 0.06 -0.08 -0.06 13 1 -0.02 0.01 0.08 -0.09 0.00 0.12 -0.42 0.06 0.45 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 0.16 -0.02 0.01 0.07 -0.02 -0.08 -0.14 0.03 17 16 -0.05 0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.10 -0.14 -0.13 -0.02 0.03 0.02 -0.01 0.01 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 -- 949.9057 980.5303 989.4260 Red. masses -- 1.5537 1.5748 1.5623 Frc consts -- 0.8260 0.8920 0.9011 IR Inten -- 4.4856 2.6520 47.8881 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 2 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 3 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 4 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 8 1 -0.06 -0.03 -0.04 -0.06 0.00 -0.08 -0.39 0.01 -0.15 9 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 10 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 11 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 12 1 0.23 -0.15 0.10 0.53 0.09 0.40 0.24 0.01 0.14 13 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 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 0.08 -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 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 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 -- 1028.5595 1039.6142 1138.6427 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0468 102.8908 7.8858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 3 6 0.02 -0.01 0.02 0.04 -0.02 0.04 -0.01 0.02 0.01 4 6 -0.04 0.02 -0.04 0.01 0.00 0.01 0.03 0.00 -0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 7 1 0.14 -0.08 0.14 0.44 -0.23 0.43 0.02 0.03 -0.01 8 1 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.08 -0.12 -0.23 9 1 0.04 -0.01 0.02 0.06 -0.01 0.02 0.33 0.47 -0.25 10 6 -0.04 0.02 -0.04 -0.11 0.06 -0.11 0.00 0.00 0.00 11 1 -0.06 0.01 -0.06 0.03 -0.01 0.03 0.27 0.59 -0.16 12 1 0.03 0.01 0.02 -0.02 0.00 -0.01 -0.11 0.05 0.10 13 1 0.16 -0.08 0.14 0.45 -0.22 0.42 0.00 0.00 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -- 1146.1838 1168.0391 1182.6761 Red. masses -- 1.4812 9.6056 1.0942 Frc consts -- 1.1465 7.7213 0.9017 IR Inten -- 32.0424 180.8967 7.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 -0.01 0.02 0.00 2 6 0.02 -0.04 -0.08 0.09 0.00 0.03 -0.02 0.00 0.03 3 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 -0.06 0.00 0.06 0.01 0.00 -0.02 0.04 0.00 -0.04 5 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 -0.01 -0.02 0.00 6 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 7 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 0.01 0.00 8 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 -0.28 0.05 0.56 9 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 0.07 0.20 -0.07 10 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 -0.01 0.00 11 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 0.09 0.17 -0.09 12 1 -0.14 0.44 0.20 -0.02 -0.04 0.00 0.21 -0.62 -0.26 13 1 -0.07 0.02 0.07 0.01 -0.01 0.00 -0.03 0.00 0.03 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 16 -0.01 0.03 0.00 -0.12 0.32 0.03 -0.01 0.01 0.00 18 8 0.00 -0.01 -0.01 0.12 -0.14 -0.13 0.01 -0.01 -0.01 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 -- 1243.9726 1305.8707 1328.8616 Red. masses -- 1.3948 1.3362 1.2508 Frc consts -- 1.2717 1.3425 1.3014 IR Inten -- 0.6711 15.7702 19.1438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 2 6 0.01 -0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 0.04 3 6 0.01 0.11 0.06 0.02 -0.04 -0.04 -0.02 -0.08 -0.02 4 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 5 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 6 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 7 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 8 1 -0.02 -0.02 0.02 -0.19 0.01 0.40 0.02 0.03 -0.02 9 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 10 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 11 1 0.30 0.56 -0.27 0.05 0.17 -0.06 0.08 0.11 -0.08 12 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 13 1 -0.07 0.02 0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 -- 1344.5249 1371.1518 1433.9883 Red. masses -- 1.3760 2.4260 4.2659 Frc consts -- 1.4656 2.6873 5.1684 IR Inten -- 4.7773 26.3426 10.2239 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 2 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 3 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 5 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 6 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.18 7 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 8 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 9 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 10 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 11 1 0.05 0.13 -0.03 -0.22 -0.33 0.18 -0.17 -0.31 0.20 12 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 13 1 0.29 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2192 1600.3548 1761.1398 Red. masses -- 9.7011 8.6315 9.9169 Frc consts -- 12.7103 13.0248 18.1223 IR Inten -- 233.3382 50.8671 3.2694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 2 6 0.21 0.11 -0.22 -0.16 -0.22 0.26 0.01 -0.01 -0.01 3 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 4 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 5 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 6 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 8 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 9 1 0.09 0.15 -0.24 0.00 0.16 0.07 0.04 0.02 -0.04 10 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 11 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 12 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 13 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 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 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 0.07 0.02 0.01 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 -- 1767.6347 2723.0427 2728.1408 Red. masses -- 9.8022 1.0946 1.0950 Frc consts -- 18.0451 4.7818 4.8015 IR Inten -- 3.6587 37.0441 40.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.17 0.20 -0.30 0.32 0.48 -0.03 0.04 0.05 8 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 10 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 11 1 -0.03 -0.01 0.03 0.01 -0.01 -0.01 -0.06 0.07 0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 13 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 0.03 0.07 0.00 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 -- 2736.1307 2743.3509 2753.0364 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1468 23.7368 127.2515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 7 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 9 1 -0.26 0.48 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.44 0.53 12 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 13 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0460 2779.5137 2788.2661 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3557 220.5428 122.7241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.07 -0.09 0.28 -0.35 -0.47 0.14 -0.18 -0.24 8 1 0.05 0.94 -0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 9 1 -0.04 0.07 0.11 0.01 -0.02 -0.04 0.01 -0.02 -0.03 10 6 -0.01 0.00 0.01 -0.04 -0.02 0.04 -0.02 -0.01 0.02 11 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 12 1 0.10 0.10 -0.16 -0.01 -0.01 0.01 -0.02 -0.02 0.04 13 1 0.04 0.11 0.01 0.23 0.54 0.04 0.12 0.28 0.02 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.036321637.981241927.22570 X 0.99027 0.11576 -0.07725 Y -0.11425 0.99317 0.02371 Z 0.07947 -0.01465 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): 1.29554 1.10181 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.8 (Joules/Mol) 82.37042 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.84 140.50 211.07 260.82 319.69 (Kelvin) 363.73 426.73 471.75 482.02 577.64 615.07 655.09 706.42 791.48 858.66 868.65 1037.31 1121.26 1185.00 1209.65 1231.70 1319.05 1362.75 1366.70 1410.76 1423.56 1479.87 1495.77 1638.25 1649.10 1680.55 1701.60 1789.80 1878.85 1911.93 1934.47 1972.78 2063.19 2145.53 2302.55 2533.88 2543.23 3917.85 3925.18 3936.68 3947.07 3961.00 3986.91 3999.10 4011.69 Zero-point correction= 0.131266 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095521 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= 0.105056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.799 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 27.669 Vibration 1 0.596 1.976 4.687 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 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 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 0.115751D-43 -43.936475 -101.167472 Total V=0 0.276305D+17 16.441388 37.857695 Vib (Bot) 0.180120D-57 -57.744437 -132.961480 Vib (Bot) 1 0.386940D+01 0.587644 1.353100 Vib (Bot) 2 0.210250D+01 0.322736 0.743127 Vib (Bot) 3 0.138349D+01 0.140976 0.324610 Vib (Bot) 4 0.110748D+01 0.044336 0.102087 Vib (Bot) 5 0.889403D+00 -0.050901 -0.117205 Vib (Bot) 6 0.770992D+00 -0.112950 -0.260077 Vib (Bot) 7 0.642425D+00 -0.192177 -0.442505 Vib (Bot) 8 0.570600D+00 -0.243669 -0.561067 Vib (Bot) 9 0.555987D+00 -0.254936 -0.587011 Vib (Bot) 10 0.443462D+00 -0.353144 -0.813144 Vib (Bot) 11 0.408371D+00 -0.388945 -0.895579 Vib (Bot) 12 0.375011D+00 -0.425956 -0.980801 Vib (Bot) 13 0.337407D+00 -0.471846 -1.086465 Vib (Bot) 14 0.285247D+00 -0.544779 -1.254401 Vib (Bot) 15 0.251026D+00 -0.600281 -1.382197 Vib (Bot) 16 0.246373D+00 -0.608406 -1.400908 Vib (V=0) 0.429957D+03 2.633425 6.063686 Vib (V=0) 1 0.440157D+01 0.643608 1.481962 Vib (V=0) 2 0.266113D+01 0.425067 0.978752 Vib (V=0) 3 0.197107D+01 0.294702 0.678577 Vib (V=0) 4 0.171512D+01 0.234294 0.539482 Vib (V=0) 5 0.152031D+01 0.181933 0.418916 Vib (V=0) 6 0.141893D+01 0.151960 0.349902 Vib (V=0) 7 0.131407D+01 0.118619 0.273129 Vib (V=0) 8 0.125867D+01 0.099913 0.230058 Vib (V=0) 9 0.124774D+01 0.096126 0.221337 Vib (V=0) 10 0.116832D+01 0.067564 0.155571 Vib (V=0) 11 0.114557D+01 0.059024 0.135907 Vib (V=0) 12 0.112501D+01 0.051155 0.117789 Vib (V=0) 13 0.110319D+01 0.042652 0.098210 Vib (V=0) 14 0.107564D+01 0.031668 0.072919 Vib (V=0) 15 0.105948D+01 0.025091 0.057775 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 0.750669D+06 5.875448 13.528720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021466 -0.000008082 0.000024760 2 6 0.000002869 0.000002589 -0.000016312 3 6 0.000008943 0.000010805 -0.000007367 4 6 0.000004524 0.000011427 0.000001295 5 6 -0.000014179 0.000020632 -0.000011874 6 6 0.000004353 -0.000024338 -0.000002829 7 1 -0.000000510 -0.000000014 -0.000000255 8 1 0.000006960 0.000000062 0.000003928 9 1 -0.000009750 -0.000001021 -0.000006165 10 6 -0.000003221 0.000000931 0.000004357 11 1 -0.000004386 0.000000158 -0.000003333 12 1 0.000001820 0.000000549 0.000000255 13 1 -0.000000267 -0.000000051 0.000000605 14 6 0.000006468 -0.000005976 0.000002850 15 1 -0.000000711 -0.000000418 -0.000000644 16 1 0.000000602 -0.000000167 0.000000159 17 16 -0.000016262 0.000013725 0.000031348 18 8 0.000033908 -0.000017625 -0.000022898 19 8 0.000000307 -0.000003185 0.000002121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033908 RMS 0.000011079 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038854 RMS 0.000008718 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 --- -0.07506 0.00215 0.01082 0.01161 0.01250 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 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13989 0.14735 0.15128 0.16089 Eigenvalues --- 0.18493 0.22373 0.25906 0.26453 0.26828 Eigenvalues --- 0.26897 0.27045 0.27600 0.27924 0.28068 Eigenvalues --- 0.28533 0.36635 0.37092 0.39171 0.44804 Eigenvalues --- 0.50192 0.53859 0.62498 0.75608 0.76644 Eigenvalues --- 0.81672 Eigenvectors required to have negative eigenvalues: R6 R18 D28 D36 R2 1 -0.76452 0.23267 0.18916 -0.18345 -0.16943 D37 R1 R11 D1 D30 1 -0.16458 0.16235 0.15567 0.15019 0.14111 Angle between quadratic step and forces= 82.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058523 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00002 0.00000 -0.00004 -0.00004 2.63214 R2 2.66450 -0.00001 0.00000 0.00004 0.00004 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00001 0.00000 -0.00001 -0.00001 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62358 -0.00002 0.00000 0.00067 0.00067 3.62425 R7 2.80996 0.00000 0.00000 0.00002 0.00002 2.80997 R8 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R9 2.79566 0.00001 0.00000 0.00002 0.00002 2.79568 R10 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R11 2.62153 0.00002 0.00000 -0.00001 -0.00001 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78080 0.00003 0.00000 -0.00001 -0.00001 2.78079 R19 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 A1 2.05868 -0.00001 0.00000 0.00004 0.00004 2.05872 A2 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A3 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A4 2.08639 0.00000 0.00000 0.00008 0.00008 2.08647 A5 2.11133 0.00000 0.00000 0.00002 0.00002 2.11134 A6 1.67338 -0.00002 0.00000 0.00002 0.00002 1.67339 A7 2.04575 0.00000 0.00000 0.00004 0.00004 2.04579 A8 1.63262 0.00000 0.00000 -0.00027 -0.00027 1.63235 A9 1.66863 0.00001 0.00000 -0.00022 -0.00022 1.66841 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.10672 0.00000 0.00000 0.00003 0.00003 2.10675 A12 2.16634 -0.00001 0.00000 -0.00004 -0.00004 2.16630 A13 2.01142 0.00000 0.00000 0.00001 0.00001 2.01144 A14 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A15 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A16 2.08807 0.00000 0.00000 -0.00009 -0.00009 2.08798 A17 2.02896 0.00000 0.00000 0.00003 0.00003 2.02899 A18 2.10207 0.00000 0.00000 0.00005 0.00005 2.10212 A19 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08930 A20 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A21 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A22 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A26 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28107 0.00000 0.00000 0.00001 0.00001 2.28108 A29 2.09595 -0.00004 0.00000 -0.00012 -0.00012 2.09583 D1 0.53200 0.00000 0.00000 -0.00019 -0.00019 0.53181 D2 -2.91692 0.00001 0.00000 0.00035 0.00035 -2.91657 D3 -1.16890 0.00001 0.00000 0.00010 0.00010 -1.16880 D4 -2.77174 0.00000 0.00000 -0.00003 -0.00003 -2.77177 D5 0.06252 0.00001 0.00000 0.00050 0.00050 0.06303 D6 1.81054 0.00000 0.00000 0.00026 0.00026 1.81080 D7 -0.02227 0.00000 0.00000 -0.00006 -0.00006 -0.02233 D8 2.99138 0.00000 0.00000 -0.00007 -0.00007 2.99131 D9 -3.00262 0.00000 0.00000 -0.00022 -0.00022 -3.00284 D10 0.01103 0.00000 0.00000 -0.00023 -0.00023 0.01080 D11 -0.51259 0.00000 0.00000 0.00064 0.00064 -0.51195 D12 2.61680 0.00000 0.00000 0.00068 0.00068 2.61748 D13 2.92497 -0.00001 0.00000 0.00013 0.00013 2.92510 D14 -0.22882 0.00000 0.00000 0.00017 0.00017 -0.22865 D15 1.21182 -0.00002 0.00000 0.00052 0.00052 1.21234 D16 -1.94198 -0.00001 0.00000 0.00056 0.00056 -1.94142 D17 1.12070 -0.00001 0.00000 -0.00033 -0.00033 1.12037 D18 -0.97714 -0.00001 0.00000 -0.00037 -0.00037 -0.97750 D19 -3.03321 -0.00001 0.00000 -0.00035 -0.00035 -3.03355 D20 0.01373 -0.00001 0.00000 -0.00079 -0.00079 0.01294 D21 3.13952 0.00000 0.00000 -0.00104 -0.00104 3.13848 D22 -3.11519 -0.00001 0.00000 -0.00083 -0.00083 -3.11602 D23 0.01060 -0.00001 0.00000 -0.00108 -0.00108 0.00952 D24 0.02157 0.00000 0.00000 -0.00004 -0.00004 0.02153 D25 -3.12210 0.00000 0.00000 -0.00008 -0.00008 -3.12218 D26 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D27 0.00615 0.00000 0.00000 -0.00003 -0.00003 0.00612 D28 0.47568 0.00001 0.00000 0.00057 0.00057 0.47625 D29 -3.04093 0.00001 0.00000 0.00057 0.00057 -3.04035 D30 -2.65044 0.00001 0.00000 0.00081 0.00081 -2.64963 D31 0.11614 0.00000 0.00000 0.00081 0.00081 0.11695 D32 0.00739 0.00000 0.00000 0.00011 0.00011 0.00750 D33 3.13864 0.00000 0.00000 0.00011 0.00011 3.13875 D34 3.13223 0.00000 0.00000 -0.00015 -0.00015 3.13208 D35 -0.01971 0.00000 0.00000 -0.00014 -0.00014 -0.01985 D36 -0.49145 0.00000 0.00000 -0.00011 -0.00011 -0.49156 D37 2.77955 0.00000 0.00000 -0.00010 -0.00010 2.77944 D38 3.04106 0.00000 0.00000 -0.00011 -0.00011 3.04095 D39 0.02887 0.00000 0.00000 -0.00010 -0.00010 0.02877 D40 1.84467 0.00000 0.00000 0.00027 0.00027 1.84495 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001797 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-1.500029D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9175 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,12) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0816 -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(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9538 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9608 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4229 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5413 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9701 -DE/DX = 0.0 ! ! A6 A(1,2,18) 95.8774 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2129 -DE/DX = 0.0 ! ! A8 A(3,2,18) 93.5424 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.6053 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1679 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7062 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1219 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.246 -DE/DX = 0.0 ! ! A14 A(3,4,14) 123.3448 -DE/DX = 0.0 ! ! A15 A(5,4,14) 121.4028 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6373 -DE/DX = 0.0 ! ! A17 A(4,5,11) 116.2509 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.4398 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7088 -DE/DX = 0.0 ! ! A20 A(1,6,12) 119.3797 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.4992 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5078 -DE/DX = 0.0 ! ! A23 A(3,10,13) 123.4153 -DE/DX = 0.0 ! ! A24 A(7,10,13) 113.0767 -DE/DX = 0.0 ! ! A25 A(4,14,15) 123.6921 -DE/DX = 0.0 ! ! A26 A(4,14,16) 123.2965 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6957 -DE/DX = 0.0 ! ! A29 A(2,18,17) 120.0892 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4813 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.1271 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -66.9729 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -158.8092 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.5823 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 103.7365 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2758 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 171.3934 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0374 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) 0.6319 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3693 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 149.9316 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 167.5885 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -13.1106 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) 69.4321 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -111.267 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 64.2114 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) -55.9858 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -173.7899 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7868 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 179.881 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -178.4871 -DE/DX = 0.0 ! ! D23 D(10,3,4,14) 0.6071 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.236 -DE/DX = 0.0 ! ! D25 D(2,3,10,13) -178.8832 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5283 -DE/DX = 0.0 ! ! D27 D(4,3,10,13) 0.3525 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.2547 -DE/DX = 0.0 ! ! D29 D(3,4,5,11) -174.2323 -DE/DX = 0.0 ! ! D30 D(14,4,5,6) -151.8587 -DE/DX = 0.0 ! ! D31 D(14,4,5,11) 6.6543 -DE/DX = 0.0 ! ! D32 D(3,4,14,15) 0.4233 -DE/DX = 0.0 ! ! D33 D(3,4,14,16) 179.8307 -DE/DX = 0.0 ! ! D34 D(5,4,14,15) 179.4634 -DE/DX = 0.0 ! ! D35 D(5,4,14,16) -1.1292 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.1578 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 159.2563 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 174.2399 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 1.654 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) 105.6919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|GCF14|09-Mar-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.0068692158,1.447272025,0.0131559385|C,-1.5 501103231,2.1536244259,-1.0970590257|C,-1.1219817967,3.5697242791,-0.9 402223496|C,-1.8069379249,4.3209587671,0.1449259702|C,-2.7995929382,3. 5449357001,0.9201966831|C,-2.6578161545,2.1696606071,1.0341842031|H,0. 3132543811,3.5361408461,-2.5216870466|H,-2.0016854504,0.3629151625,0.0 253236725|H,-1.2308588928,1.6328373768,-2.0018791134|C,-0.1729937908,4 .0892197872,-1.7308580528|H,-3.3812607712,4.1030980322,1.6544876735|H, -3.1482386313,1.6279451205,1.843541184|H,0.1836257856,5.1065793537,-1. 6438150576|C,-1.5460905029,5.6053089991,0.4307865249|H,-0.8240904087,6 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 15:01:03 2017.