Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13448. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.77399 -0.01548 0. C -0.29251 -0.29931 0.78637 C -1.26783 0.72446 1.14887 C -1.05473 2.06918 0.6353 C 0.0898 2.30322 -0.23314 C 0.97257 1.3173 -0.52603 H 1.50657 -0.77874 -0.26254 H -0.457 -1.30225 1.17818 H 0.21528 3.31104 -0.62973 H 1.8387 1.49228 -1.15991 O -3.57973 -0.2604 -0.9565 O -3.54211 2.22426 -0.12499 S -3.846 0.80081 -0.04472 C -1.99539 3.05507 0.83284 H -1.968 3.99024 0.28487 H -2.69335 3.05751 1.66443 C -2.41651 0.38457 1.82477 H -3.01028 1.09995 2.37723 H -2.61632 -0.63612 2.11919 Add virtual bond connecting atoms C14 and O12 Dist= 3.78D+00. Add virtual bond connecting atoms H16 and O12 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4465 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4551 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3754 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4556 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3769 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3554 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4242 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4577 calculate D2E/DX2 analytically ! ! R15 R(12,14) 2.0 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.1486 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0815 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7998 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4689 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7305 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.538 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3617 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.557 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4461 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6077 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3126 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.7304 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5068 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6057 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1367 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.2533 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1465 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.0053 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8469 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 122.7168 calculate D2E/DX2 analytically ! ! A20 A(13,12,16) 114.5302 calculate D2E/DX2 analytically ! ! A21 A(11,13,12) 130.7959 calculate D2E/DX2 analytically ! ! A22 A(4,14,12) 99.3341 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 121.857 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.4154 calculate D2E/DX2 analytically ! ! A25 A(12,14,15) 97.8044 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.6674 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.0997 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.4371 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.582 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8956 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.3034 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4332 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.3678 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1617 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.433 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.8448 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2502 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0535 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 172.8991 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.7556 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -7.2918 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6529 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 173.9922 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -171.2128 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 1.1266 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) 160.5369 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 1.188 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) -26.8008 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) 173.8503 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.438 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.3134 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -174.7951 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 5.9563 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,12) -61.0175 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -166.3343 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 26.1923 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,12) 111.1537 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) 5.8368 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -161.6366 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5365 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8848 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.2457 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.333 calculate D2E/DX2 analytically ! ! D35 D(14,12,13,11) -100.713 calculate D2E/DX2 analytically ! ! D36 D(16,12,13,11) -133.8362 calculate D2E/DX2 analytically ! ! D37 D(13,12,14,4) 39.9425 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,15) 164.1653 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773994 -0.015480 0.000000 2 6 0 -0.292505 -0.299308 0.786365 3 6 0 -1.267828 0.724462 1.148870 4 6 0 -1.054728 2.069184 0.635296 5 6 0 0.089803 2.303215 -0.233141 6 6 0 0.972570 1.317303 -0.526028 7 1 0 1.506566 -0.778736 -0.262537 8 1 0 -0.456997 -1.302250 1.178177 9 1 0 0.215284 3.311035 -0.629726 10 1 0 1.838704 1.492281 -1.159909 11 8 0 -3.579731 -0.260405 -0.956496 12 8 0 -3.542105 2.224258 -0.124987 13 16 0 -3.846003 0.800812 -0.044722 14 6 0 -1.995394 3.055068 0.832843 15 1 0 -1.967995 3.990235 0.284870 16 1 0 -2.693354 3.057505 1.664425 17 6 0 -2.416509 0.384571 1.824774 18 1 0 -3.010279 1.099952 2.377227 19 1 0 -2.616320 -0.636125 2.119189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355119 0.000000 3 C 2.456920 1.459716 0.000000 4 C 2.844934 2.492701 1.455145 0.000000 5 C 2.428748 2.821113 2.499115 1.455646 0.000000 6 C 1.446530 2.436436 2.859393 2.454371 1.355390 7 H 1.090022 2.136985 3.456723 3.934079 3.392124 8 H 2.135232 1.089251 2.183087 3.466781 3.910267 9 H 3.431387 3.911233 3.471798 2.180689 1.090287 10 H 2.179986 3.397032 3.945953 3.453625 2.138964 11 O 4.464280 3.720878 3.278326 3.786347 4.534410 12 O 4.864233 4.214125 3.007397 2.605594 3.634376 13 S 4.691770 3.811603 2.842090 3.140447 4.217023 14 C 4.217986 3.762158 2.461900 1.376897 2.459604 15 H 4.862654 4.632380 3.449928 2.155758 2.710886 16 H 4.923012 4.219391 2.782267 2.172782 3.451909 17 C 3.697181 2.461174 1.375442 2.471280 3.767998 18 H 4.606096 3.446022 2.164715 2.792475 4.227573 19 H 4.046034 2.699997 2.147358 3.458208 4.636408 6 7 8 9 10 6 C 0.000000 7 H 2.178981 0.000000 8 H 3.436573 2.491045 0.000000 9 H 2.135229 4.304470 5.000287 0.000000 10 H 1.087479 2.464368 4.306541 2.494885 0.000000 11 O 4.837139 5.159522 3.923485 5.221504 5.698484 12 O 4.622304 5.875881 4.863372 3.943833 5.528106 13 S 4.870017 5.585017 4.171776 4.810146 5.834181 14 C 3.697995 5.306754 4.633804 2.663029 4.594962 15 H 4.055742 5.925817 5.575976 2.462622 4.776831 16 H 4.611441 6.005769 4.923941 3.713163 5.564741 17 C 4.228725 4.593546 2.665172 4.638437 5.314338 18 H 4.933479 5.558751 3.705070 4.933043 6.014806 19 H 4.867565 4.763522 2.447836 5.581629 5.927043 11 12 13 14 15 11 O 0.000000 12 O 2.620377 0.000000 13 S 1.424224 1.457736 0.000000 14 C 4.087080 2.000000 3.045742 0.000000 15 H 4.712390 2.400933 3.715907 1.084234 0.000000 16 H 4.320118 2.148645 3.056542 1.085672 1.816398 17 C 3.082944 2.907401 2.389922 2.879726 3.946300 18 H 3.645347 2.794276 2.579488 2.690277 3.717264 19 H 3.244867 3.751692 2.873920 3.957921 5.018791 16 17 18 19 16 H 0.000000 17 C 2.692012 0.000000 18 H 2.107259 1.081451 0.000000 19 H 3.722317 1.080937 1.798819 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556252 -1.106296 -0.261570 2 6 0 1.489753 -1.390124 0.524795 3 6 0 0.514430 -0.366354 0.887300 4 6 0 0.727530 0.978368 0.373726 5 6 0 1.872061 1.212399 -0.494711 6 6 0 2.754828 0.226487 -0.787598 7 1 0 3.288824 -1.869552 -0.524107 8 1 0 1.325261 -2.393066 0.916607 9 1 0 1.997542 2.220219 -0.891296 10 1 0 3.620962 0.401465 -1.421479 11 8 0 -1.797473 -1.351221 -1.218066 12 8 0 -1.759847 1.133442 -0.386557 13 16 0 -2.063745 -0.290004 -0.306292 14 6 0 -0.213136 1.964252 0.571273 15 1 0 -0.185737 2.899419 0.023300 16 1 0 -0.911096 1.966689 1.402855 17 6 0 -0.634251 -0.706245 1.563204 18 1 0 -1.228021 0.009136 2.115657 19 1 0 -0.834062 -1.726941 1.857619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561119 0.8086982 0.6947415 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2874276830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.515284729852E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.27D-04 Max=5.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.94D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.90D-06 Max=1.08D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=5.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.41D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.00D-08 Max=3.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=5.24D-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 -- -1.16844 -1.09735 -1.08352 -1.01340 -0.98685 Alpha occ. eigenvalues -- -0.90054 -0.84470 -0.77168 -0.75035 -0.71330 Alpha occ. eigenvalues -- -0.63126 -0.60893 -0.58887 -0.56835 -0.54573 Alpha occ. eigenvalues -- -0.53545 -0.52476 -0.51707 -0.50990 -0.49464 Alpha occ. eigenvalues -- -0.47784 -0.45373 -0.44404 -0.43203 -0.42707 Alpha occ. eigenvalues -- -0.39691 -0.37440 -0.34278 -0.30779 Alpha virt. eigenvalues -- -0.03065 -0.01368 0.01971 0.03281 0.04591 Alpha virt. eigenvalues -- 0.09461 0.10276 0.14421 0.14589 0.16290 Alpha virt. eigenvalues -- 0.17237 0.18384 0.18835 0.19533 0.20795 Alpha virt. eigenvalues -- 0.20972 0.21174 0.21581 0.21685 0.22534 Alpha virt. eigenvalues -- 0.22786 0.22933 0.23661 0.27912 0.28889 Alpha virt. eigenvalues -- 0.29447 0.30062 0.33064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246756 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217279 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.858814 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839203 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846885 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.609193 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.632635 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.818110 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.067675 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854258 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853502 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.539170 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829726 19 H 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.827917 Mulliken charges: 1 1 C -0.056479 2 C -0.246756 3 C 0.199474 4 C -0.173477 5 C -0.069501 6 C -0.217279 7 H 0.141186 8 H 0.160797 9 H 0.141108 10 H 0.153115 11 O -0.609193 12 O -0.632635 13 S 1.181890 14 C -0.067675 15 H 0.145742 16 H 0.146498 17 C -0.539170 18 H 0.170274 19 H 0.172083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084707 2 C -0.085959 3 C 0.199474 4 C -0.173477 5 C 0.071607 6 C -0.064165 11 O -0.609193 12 O -0.632635 13 S 1.181890 14 C 0.224565 17 C -0.196813 APT charges: 1 1 C -0.056479 2 C -0.246756 3 C 0.199474 4 C -0.173477 5 C -0.069501 6 C -0.217279 7 H 0.141186 8 H 0.160797 9 H 0.141108 10 H 0.153115 11 O -0.609193 12 O -0.632635 13 S 1.181890 14 C -0.067675 15 H 0.145742 16 H 0.146498 17 C -0.539170 18 H 0.170274 19 H 0.172083 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084707 2 C -0.085959 3 C 0.199474 4 C -0.173477 5 C 0.071607 6 C -0.064165 11 O -0.609193 12 O -0.632635 13 S 1.181890 14 C 0.224565 17 C -0.196813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0156 Y= 1.5256 Z= 2.2946 Tot= 2.7556 N-N= 3.412874276830D+02 E-N=-6.111621435546D+02 KE=-3.439972827944D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.021 -4.331 122.758 -17.818 2.054 54.346 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 0.000009735 -0.000026793 -0.000007362 2 6 0.000018026 -0.000008133 0.000013663 3 6 -0.000095682 -0.000062176 0.000073412 4 6 -0.000028648 0.000111788 -0.000031050 5 6 0.000005347 -0.000006999 -0.000006691 6 6 0.000032456 0.000011467 -0.000027154 7 1 0.000004744 0.000001116 0.000007281 8 1 -0.000006108 0.000004081 -0.000008108 9 1 -0.000002192 0.000000604 0.000017514 10 1 -0.000006843 -0.000003299 -0.000003285 11 8 -0.000003078 -0.000016512 -0.000035662 12 8 0.001097470 0.000624748 0.000722770 13 16 0.003617666 -0.001057527 0.004753293 14 6 -0.001034929 -0.000541594 -0.000722477 15 1 0.000009807 -0.000021623 0.000020745 16 1 -0.000059935 -0.000047588 -0.000037956 17 6 -0.003604664 0.001043524 -0.004704044 18 1 0.000047096 -0.000007672 -0.000025744 19 1 -0.000000267 0.000002588 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753293 RMS 0.001162750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013655320 RMS 0.002992820 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08025 0.00697 0.00846 0.00910 0.01114 Eigenvalues --- 0.01644 0.01666 0.01989 0.02265 0.02312 Eigenvalues --- 0.02484 0.02723 0.02931 0.03050 0.03309 Eigenvalues --- 0.03728 0.06423 0.07635 0.07930 0.08578 Eigenvalues --- 0.09520 0.10292 0.10815 0.10943 0.11158 Eigenvalues --- 0.11270 0.13853 0.14843 0.15006 0.16498 Eigenvalues --- 0.19425 0.21029 0.24429 0.26264 0.26382 Eigenvalues --- 0.26784 0.27161 0.27483 0.27949 0.28063 Eigenvalues --- 0.29904 0.40593 0.41448 0.43170 0.46174 Eigenvalues --- 0.48902 0.57528 0.63740 0.66361 0.70461 Eigenvalues --- 0.81418 Eigenvectors required to have negative eigenvalues: R15 D19 D27 D30 D17 1 -0.65537 -0.28879 0.27964 0.23803 -0.22158 R14 R7 R16 A21 R9 1 0.20684 0.16623 -0.16530 -0.13834 0.13829 RFO step: Lambda0=1.726100132D-03 Lambda=-2.34677441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03785555 RMS(Int)= 0.00076846 Iteration 2 RMS(Cart)= 0.00118162 RMS(Int)= 0.00026840 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00026840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56080 0.00038 0.00000 -0.00204 -0.00204 2.55876 R2 2.73355 0.00067 0.00000 0.00391 0.00391 2.73745 R3 2.05984 0.00000 0.00000 0.00019 0.00019 2.06003 R4 2.75846 -0.00023 0.00000 0.00154 0.00154 2.76000 R5 2.05839 -0.00001 0.00000 0.00069 0.00069 2.05908 R6 2.74983 -0.00264 0.00000 0.00927 0.00927 2.75910 R7 2.59921 0.00039 0.00000 -0.00118 -0.00118 2.59802 R8 2.75077 -0.00033 0.00000 0.00803 0.00803 2.75880 R9 2.60196 -0.00256 0.00000 -0.01659 -0.01659 2.58537 R10 2.56132 0.00032 0.00000 -0.00354 -0.00354 2.55778 R11 2.06034 -0.00001 0.00000 0.00018 0.00018 2.06052 R12 2.05504 0.00000 0.00000 0.00068 0.00068 2.05572 R13 2.69139 0.00003 0.00000 0.00376 0.00376 2.69516 R14 2.75472 0.00055 0.00000 -0.01139 -0.01139 2.74334 R15 3.77945 -0.00497 0.00000 0.18607 0.18606 3.96551 R16 4.06035 -0.00098 0.00000 0.02038 0.02028 4.08063 R17 2.04890 -0.00003 0.00000 -0.00226 -0.00226 2.04664 R18 2.05162 -0.00008 0.00000 -0.00290 -0.00267 2.04895 R19 2.04365 -0.00004 0.00000 0.00454 0.00454 2.04818 R20 2.04268 0.00000 0.00000 0.00335 0.00335 2.04602 A1 2.10835 0.00007 0.00000 0.00012 0.00012 2.10847 A2 2.12003 -0.00003 0.00000 0.00100 0.00100 2.12104 A3 2.05478 -0.00004 0.00000 -0.00112 -0.00112 2.05366 A4 2.12124 -0.00079 0.00000 0.00121 0.00121 2.12245 A5 2.11816 0.00040 0.00000 -0.00007 -0.00007 2.11809 A6 2.04378 0.00039 0.00000 -0.00113 -0.00113 2.04265 A7 2.05176 0.00055 0.00000 0.00043 0.00043 2.05219 A8 2.10218 0.00276 0.00000 -0.00059 -0.00059 2.10159 A9 2.12245 -0.00353 0.00000 -0.00015 -0.00016 2.12230 A10 2.06494 0.00111 0.00000 -0.00436 -0.00436 2.06058 A11 2.10714 -0.00681 0.00000 0.00609 0.00608 2.11322 A12 2.10324 0.00551 0.00000 -0.00101 -0.00102 2.10222 A13 2.12242 -0.00100 0.00000 0.00148 0.00148 2.12390 A14 2.04442 0.00048 0.00000 -0.00316 -0.00316 2.04126 A15 2.11627 0.00050 0.00000 0.00170 0.00170 2.11796 A16 2.09695 0.00000 0.00000 0.00125 0.00125 2.09820 A17 2.05958 0.00000 0.00000 -0.00200 -0.00200 2.05758 A18 2.12663 0.00000 0.00000 0.00074 0.00074 2.12737 A19 2.14181 -0.00982 0.00000 -0.01984 -0.02059 2.12122 A20 1.99893 -0.00718 0.00000 -0.00850 -0.00748 1.99145 A21 2.28282 -0.00003 0.00000 -0.00659 -0.00659 2.27623 A22 1.73371 -0.01366 0.00000 -0.03236 -0.03221 1.70150 A23 2.12681 0.00098 0.00000 0.00610 0.00550 2.13230 A24 2.15401 0.00145 0.00000 0.01312 0.01172 2.16573 A25 1.70701 0.01003 0.00000 0.03474 0.03487 1.74188 A26 1.98387 -0.00182 0.00000 -0.00441 -0.00544 1.97843 A27 2.14850 -0.00005 0.00000 -0.00553 -0.00567 2.14283 A28 2.11948 0.00002 0.00000 -0.00184 -0.00198 2.11750 A29 1.96493 0.00002 0.00000 -0.00156 -0.00170 1.96322 D1 -0.01563 -0.00065 0.00000 0.00074 0.00074 -0.01489 D2 3.12943 -0.00127 0.00000 -0.00116 -0.00116 3.12828 D3 3.13170 0.00013 0.00000 0.00064 0.00064 3.13234 D4 -0.00642 -0.00049 0.00000 -0.00125 -0.00125 -0.00767 D5 0.00282 0.00051 0.00000 -0.00002 -0.00002 0.00280 D6 -3.13170 0.00063 0.00000 0.00027 0.00027 -3.13143 D7 3.13888 -0.00024 0.00000 0.00008 0.00008 3.13897 D8 0.00437 -0.00012 0.00000 0.00037 0.00037 0.00474 D9 -0.00093 -0.00039 0.00000 0.00104 0.00104 0.00011 D10 3.01766 -0.00264 0.00000 -0.00172 -0.00172 3.01594 D11 3.13733 0.00021 0.00000 0.00286 0.00286 3.14019 D12 -0.12727 -0.00204 0.00000 0.00010 0.00010 -0.12716 D13 0.02885 0.00154 0.00000 -0.00354 -0.00353 0.02531 D14 3.03674 0.00032 0.00000 0.00245 0.00246 3.03920 D15 -2.98823 0.00334 0.00000 -0.00071 -0.00071 -2.98893 D16 0.01966 0.00212 0.00000 0.00528 0.00528 0.02495 D17 2.80190 0.00100 0.00000 -0.00666 -0.00664 2.79526 D18 0.02073 0.00102 0.00000 0.02462 0.02460 0.04533 D19 -0.46776 -0.00102 0.00000 -0.00949 -0.00947 -0.47723 D20 3.03426 -0.00101 0.00000 0.02178 0.02176 3.05602 D21 -0.04255 -0.00170 0.00000 0.00439 0.00438 -0.03817 D22 3.11216 -0.00110 0.00000 0.00286 0.00285 3.11501 D23 -3.05075 0.00049 0.00000 -0.00215 -0.00214 -3.05289 D24 0.10396 0.00109 0.00000 -0.00368 -0.00366 0.10029 D25 -1.06496 0.00825 0.00000 0.03347 0.03343 -1.03153 D26 -2.90308 0.00504 0.00000 0.01112 0.01117 -2.89191 D27 0.45714 0.00167 0.00000 -0.07473 -0.07476 0.38238 D28 1.94000 0.00665 0.00000 0.03935 0.03933 1.97932 D29 0.10187 0.00343 0.00000 0.01700 0.01707 0.11894 D30 -2.82109 0.00007 0.00000 -0.06885 -0.06887 -2.88996 D31 0.02682 0.00066 0.00000 -0.00253 -0.00253 0.02429 D32 -3.12213 0.00055 0.00000 -0.00284 -0.00284 -3.12497 D33 -3.12843 0.00004 0.00000 -0.00098 -0.00097 -3.12940 D34 0.00581 -0.00008 0.00000 -0.00129 -0.00128 0.00453 D35 -1.75777 -0.00084 0.00000 -0.02157 -0.02203 -1.77980 D36 -2.33588 0.00081 0.00000 -0.00936 -0.00890 -2.34478 D37 0.69713 -0.00015 0.00000 -0.00293 -0.00217 0.69496 D38 2.86523 0.00002 0.00000 0.00464 0.00425 2.86948 Item Value Threshold Converged? Maximum Force 0.013655 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 0.132608 0.001800 NO RMS Displacement 0.038626 0.001200 NO Predicted change in Energy=-3.309603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761600 -0.014738 -0.013251 2 6 0 -0.310827 -0.294868 0.764470 3 6 0 -1.276066 0.735849 1.137412 4 6 0 -1.045731 2.089279 0.640500 5 6 0 0.111450 2.317360 -0.219853 6 6 0 0.980189 1.324147 -0.521228 7 1 0 1.485847 -0.783265 -0.283796 8 1 0 -0.490594 -1.301342 1.141248 9 1 0 0.251932 3.329099 -0.601401 10 1 0 1.851821 1.494032 -1.149556 11 8 0 -3.562723 -0.330578 -0.900037 12 8 0 -3.580827 2.165518 -0.128323 13 16 0 -3.835801 0.742089 -0.000646 14 6 0 -1.963909 3.082627 0.845333 15 1 0 -1.930038 4.019870 0.303673 16 1 0 -2.711232 3.066840 1.630748 17 6 0 -2.431481 0.399464 1.802226 18 1 0 -3.013785 1.118126 2.367187 19 1 0 -2.632657 -0.621930 2.099785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354040 0.000000 3 C 2.457537 1.460530 0.000000 4 C 2.849689 2.497921 1.460051 0.000000 5 C 2.429827 2.823286 2.503706 1.459895 0.000000 6 C 1.448598 2.437407 2.861445 2.457517 1.353516 7 H 1.090120 2.136687 3.457701 3.938873 3.392186 8 H 2.134527 1.089618 2.183375 3.472065 3.912806 9 H 3.433210 3.913494 3.476089 2.182522 1.090381 10 H 2.180862 3.397162 3.948258 3.457517 2.138015 11 O 4.425597 3.653311 3.243033 3.816308 4.579713 12 O 4.860394 4.188493 2.992985 2.650210 3.696531 13 S 4.659297 3.753148 2.801332 3.163935 4.255622 14 C 4.214171 3.761209 2.462886 1.368118 2.455070 15 H 4.860393 4.631538 3.450738 2.150031 2.709297 16 H 4.925385 4.220599 2.781475 2.170279 3.457452 17 C 3.696388 2.460936 1.374815 2.474952 3.772748 18 H 4.604715 3.445466 2.162903 2.792459 4.230607 19 H 4.044081 2.698320 2.147106 3.463886 4.642227 6 7 8 9 10 6 C 0.000000 7 H 2.180195 0.000000 8 H 3.438055 2.491078 0.000000 9 H 2.134623 4.305224 5.002914 0.000000 10 H 1.087841 2.463648 4.306833 2.495513 0.000000 11 O 4.849708 5.106147 3.814079 5.294716 5.719156 12 O 4.654583 5.864356 4.814609 4.033332 5.568435 13 S 4.878890 5.543178 4.082884 4.874741 5.851022 14 C 3.691539 5.302911 4.634372 2.657770 4.589446 15 H 4.051766 5.923132 5.575736 2.461162 4.774326 16 H 4.614604 6.008682 4.924617 3.719088 5.570033 17 C 4.230009 4.593015 2.663958 4.643371 5.315804 18 H 4.933277 5.557849 3.704490 4.936176 6.015223 19 H 4.869249 4.761256 2.443119 5.588192 5.928411 11 12 13 14 15 11 O 0.000000 12 O 2.612731 0.000000 13 S 1.426215 1.451711 0.000000 14 C 4.153612 2.098456 3.114126 0.000000 15 H 4.800102 2.519989 3.803734 1.083036 0.000000 16 H 4.321153 2.159377 3.054599 1.084259 1.810983 17 C 3.019088 2.857789 2.310813 2.886803 3.950247 18 H 3.615913 2.765165 2.534512 2.697693 3.721924 19 H 3.154178 3.692337 2.778473 3.967949 5.026530 16 17 18 19 16 H 0.000000 17 C 2.687482 0.000000 18 H 2.105082 1.083852 0.000000 19 H 3.719300 1.082709 1.801265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512680 -1.171839 -0.226006 2 6 0 1.423246 -1.401123 0.544699 3 6 0 0.484633 -0.333640 0.880310 4 6 0 0.760895 0.999793 0.353637 5 6 0 1.934478 1.172542 -0.497336 6 6 0 2.776903 0.147132 -0.763534 7 1 0 3.216983 -1.967727 -0.468660 8 1 0 1.209244 -2.392298 0.943499 9 1 0 2.109429 2.170015 -0.901527 10 1 0 3.660598 0.275826 -1.384758 11 8 0 -1.808257 -1.382349 -1.159330 12 8 0 -1.761505 1.131456 -0.448720 13 16 0 -2.060080 -0.280297 -0.289757 14 6 0 -0.129792 2.024411 0.522702 15 1 0 -0.061703 2.946628 -0.041078 16 1 0 -0.886540 2.049922 1.298782 17 6 0 -0.688073 -0.619483 1.538468 18 1 0 -1.255485 0.129663 2.078430 19 1 0 -0.922974 -1.626890 1.858171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594631 0.8139153 0.6906634 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2789658827 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.016375 0.003224 0.010406 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539765992033E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167468 0.000232750 -0.000181295 2 6 -0.000269080 0.000135922 0.000223929 3 6 0.001109825 0.000329384 -0.000284984 4 6 0.001067743 -0.001202458 -0.000270355 5 6 -0.000291660 0.000126865 0.000327566 6 6 0.000122545 -0.000345516 0.000014564 7 1 -0.000004087 -0.000002857 0.000002112 8 1 -0.000002817 -0.000004126 -0.000014266 9 1 0.000003523 -0.000004460 -0.000000376 10 1 -0.000014922 -0.000001160 -0.000006492 11 8 0.000041981 -0.000128090 -0.000166109 12 8 0.000406314 0.001445483 -0.000015743 13 16 -0.000482929 -0.000933005 -0.000043022 14 6 -0.001642243 0.000116971 -0.000609698 15 1 0.000230680 0.000371224 0.000159261 16 1 0.000044670 -0.000025759 0.000278069 17 6 -0.000885123 -0.000057754 -0.000123319 18 1 0.000211171 0.000060705 0.000402105 19 1 0.000186940 -0.000114119 0.000308051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642243 RMS 0.000470533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001495978 RMS 0.000363984 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08165 0.00696 0.00845 0.00908 0.01114 Eigenvalues --- 0.01645 0.01668 0.01979 0.02276 0.02312 Eigenvalues --- 0.02634 0.02722 0.02902 0.03051 0.03276 Eigenvalues --- 0.03725 0.06414 0.07695 0.07919 0.08559 Eigenvalues --- 0.09523 0.10291 0.10814 0.10943 0.11158 Eigenvalues --- 0.11270 0.13849 0.14843 0.15008 0.16498 Eigenvalues --- 0.19440 0.21175 0.24430 0.26264 0.26381 Eigenvalues --- 0.26784 0.27154 0.27484 0.27952 0.28063 Eigenvalues --- 0.29894 0.40595 0.41474 0.43175 0.46170 Eigenvalues --- 0.49007 0.57725 0.63740 0.66362 0.70469 Eigenvalues --- 0.81800 Eigenvectors required to have negative eigenvalues: R15 D19 D27 D30 D17 1 -0.65746 -0.28594 0.28180 0.23692 -0.21697 R14 R16 R7 A21 R9 1 0.20319 -0.16503 0.16499 -0.13678 0.13428 RFO step: Lambda0=1.017503214D-06 Lambda=-3.47983100D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00579812 RMS(Int)= 0.00001605 Iteration 2 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00014 0.00000 0.00013 0.00013 2.55889 R2 2.73745 -0.00027 0.00000 -0.00013 -0.00013 2.73732 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76000 -0.00021 0.00000 -0.00012 -0.00012 2.75988 R5 2.05908 0.00000 0.00000 -0.00007 -0.00007 2.05901 R6 2.75910 -0.00024 0.00000 -0.00007 -0.00007 2.75903 R7 2.59802 0.00072 0.00000 -0.00056 -0.00056 2.59746 R8 2.75880 -0.00025 0.00000 -0.00082 -0.00082 2.75798 R9 2.58537 0.00150 0.00000 0.00134 0.00134 2.58671 R10 2.55778 0.00018 0.00000 0.00030 0.00030 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05572 -0.00001 0.00000 -0.00007 -0.00007 2.05565 R13 2.69516 0.00021 0.00000 -0.00056 -0.00056 2.69460 R14 2.74334 0.00110 0.00000 0.00108 0.00108 2.74442 R15 3.96551 -0.00005 0.00000 -0.00157 -0.00157 3.96393 R16 4.08063 0.00001 0.00000 0.00023 0.00024 4.08087 R17 2.04664 0.00025 0.00000 0.00047 0.00047 2.04711 R18 2.04895 0.00018 0.00000 0.00077 0.00077 2.04972 R19 2.04818 0.00014 0.00000 -0.00022 -0.00022 2.04796 R20 2.04602 0.00016 0.00000 0.00004 0.00004 2.04606 A1 2.10847 -0.00006 0.00000 0.00016 0.00016 2.10864 A2 2.12104 0.00002 0.00000 -0.00015 -0.00014 2.12089 A3 2.05366 0.00003 0.00000 -0.00002 -0.00002 2.05364 A4 2.12245 0.00003 0.00000 -0.00023 -0.00023 2.12222 A5 2.11809 -0.00002 0.00000 0.00005 0.00005 2.11814 A6 2.04265 -0.00001 0.00000 0.00018 0.00018 2.04282 A7 2.05219 0.00005 0.00000 -0.00012 -0.00012 2.05207 A8 2.10159 -0.00009 0.00000 0.00090 0.00090 2.10249 A9 2.12230 0.00006 0.00000 -0.00055 -0.00055 2.12175 A10 2.06058 -0.00001 0.00000 0.00056 0.00055 2.06114 A11 2.11322 0.00035 0.00000 -0.00118 -0.00118 2.11204 A12 2.10222 -0.00032 0.00000 0.00107 0.00107 2.10329 A13 2.12390 0.00006 0.00000 -0.00029 -0.00029 2.12361 A14 2.04126 -0.00002 0.00000 0.00030 0.00030 2.04157 A15 2.11796 -0.00003 0.00000 -0.00001 -0.00001 2.11795 A16 2.09820 -0.00006 0.00000 0.00000 0.00000 2.09820 A17 2.05758 0.00003 0.00000 0.00008 0.00008 2.05767 A18 2.12737 0.00003 0.00000 -0.00008 -0.00008 2.12729 A19 2.12122 0.00072 0.00000 -0.00285 -0.00285 2.11838 A20 1.99145 0.00043 0.00000 -0.00514 -0.00514 1.98630 A21 2.27623 -0.00011 0.00000 0.00030 0.00030 2.27653 A22 1.70150 0.00140 0.00000 0.00410 0.00410 1.70560 A23 2.13230 -0.00002 0.00000 0.00110 0.00108 2.13338 A24 2.16573 -0.00027 0.00000 -0.00219 -0.00220 2.16353 A25 1.74188 -0.00085 0.00000 0.00288 0.00287 1.74475 A26 1.97843 0.00020 0.00000 0.00005 0.00004 1.97847 A27 2.14283 -0.00014 0.00000 0.00009 0.00009 2.14292 A28 2.11750 -0.00011 0.00000 0.00002 0.00002 2.11752 A29 1.96322 0.00004 0.00000 -0.00037 -0.00037 1.96285 D1 -0.01489 0.00008 0.00000 0.00016 0.00016 -0.01473 D2 3.12828 0.00014 0.00000 0.00003 0.00003 3.12830 D3 3.13234 -0.00001 0.00000 -0.00006 -0.00006 3.13228 D4 -0.00767 0.00005 0.00000 -0.00019 -0.00019 -0.00787 D5 0.00280 -0.00006 0.00000 -0.00084 -0.00083 0.00197 D6 -3.13143 -0.00007 0.00000 -0.00080 -0.00080 -3.13222 D7 3.13897 0.00002 0.00000 -0.00062 -0.00062 3.13834 D8 0.00474 0.00002 0.00000 -0.00059 -0.00059 0.00415 D9 0.00011 0.00006 0.00000 0.00203 0.00203 0.00213 D10 3.01594 0.00028 0.00000 0.00395 0.00395 3.01989 D11 3.14019 0.00000 0.00000 0.00215 0.00215 -3.14084 D12 -0.12716 0.00022 0.00000 0.00408 0.00408 -0.12308 D13 0.02531 -0.00019 0.00000 -0.00346 -0.00346 0.02185 D14 3.03920 0.00000 0.00000 0.00058 0.00058 3.03978 D15 -2.98893 -0.00040 0.00000 -0.00552 -0.00552 -2.99445 D16 0.02495 -0.00021 0.00000 -0.00147 -0.00148 0.02347 D17 2.79526 -0.00049 0.00000 0.00169 0.00169 2.79694 D18 0.04533 0.00018 0.00000 0.00259 0.00259 0.04792 D19 -0.47723 -0.00026 0.00000 0.00372 0.00372 -0.47351 D20 3.05602 0.00041 0.00000 0.00463 0.00463 3.06065 D21 -0.03817 0.00021 0.00000 0.00294 0.00294 -0.03523 D22 3.11501 0.00013 0.00000 0.00222 0.00222 3.11723 D23 -3.05289 -0.00004 0.00000 -0.00090 -0.00091 -3.05380 D24 0.10029 -0.00012 0.00000 -0.00163 -0.00163 0.09866 D25 -1.03153 -0.00088 0.00000 -0.00709 -0.00708 -1.03861 D26 -2.89191 -0.00081 0.00000 -0.01382 -0.01382 -2.90573 D27 0.38238 0.00005 0.00000 -0.00357 -0.00358 0.37880 D28 1.97932 -0.00065 0.00000 -0.00299 -0.00298 1.97634 D29 0.11894 -0.00058 0.00000 -0.00972 -0.00972 0.10922 D30 -2.88996 0.00027 0.00000 0.00052 0.00052 -2.88944 D31 0.02429 -0.00008 0.00000 -0.00078 -0.00078 0.02351 D32 -3.12497 -0.00008 0.00000 -0.00082 -0.00082 -3.12579 D33 -3.12940 0.00000 0.00000 -0.00002 -0.00003 -3.12942 D34 0.00453 0.00001 0.00000 -0.00006 -0.00006 0.00446 D35 -1.77980 0.00006 0.00000 -0.00124 -0.00124 -1.78105 D36 -2.34478 -0.00009 0.00000 0.00034 0.00034 -2.34444 D37 0.69496 -0.00014 0.00000 0.00292 0.00292 0.69787 D38 2.86948 0.00002 0.00000 0.00611 0.00611 2.87559 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.021406 0.001800 NO RMS Displacement 0.005795 0.001200 NO Predicted change in Energy=-1.690031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763381 -0.015104 -0.012384 2 6 0 -0.308715 -0.295869 0.765681 3 6 0 -1.274695 0.734287 1.138003 4 6 0 -1.046751 2.086924 0.637950 5 6 0 0.110808 2.316233 -0.220825 6 6 0 0.980882 1.323622 -0.521053 7 1 0 1.488285 -0.783160 -0.282477 8 1 0 -0.487550 -1.302286 1.142949 9 1 0 0.250492 3.327863 -0.602908 10 1 0 1.852661 1.494092 -1.148951 11 8 0 -3.570685 -0.325228 -0.908484 12 8 0 -3.584532 2.170935 -0.135421 13 16 0 -3.842187 0.747299 -0.008916 14 6 0 -1.966941 3.079222 0.843578 15 1 0 -1.929829 4.021249 0.309996 16 1 0 -2.713909 3.059453 1.629800 17 6 0 -2.427672 0.399269 1.807113 18 1 0 -3.009969 1.119602 2.369727 19 1 0 -2.625905 -0.620825 2.111113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354106 0.000000 3 C 2.457383 1.460466 0.000000 4 C 2.849217 2.497742 1.460014 0.000000 5 C 2.429904 2.823521 2.503715 1.459459 0.000000 6 C 1.448530 2.437518 2.861366 2.457074 1.353677 7 H 1.090113 2.136655 3.457523 3.938398 3.392268 8 H 2.134587 1.089582 2.183404 3.471956 3.913004 9 H 3.433250 3.913717 3.476148 2.182315 1.090364 10 H 2.180822 3.397251 3.948141 3.457030 2.138080 11 O 4.436586 3.666624 3.253037 3.818400 4.582967 12 O 4.868085 4.198581 3.003484 2.654334 3.699182 13 S 4.668247 3.764787 2.812047 3.166621 4.258243 14 C 4.214520 3.761252 2.462643 1.368826 2.456043 15 H 4.863070 4.633914 3.452379 2.151509 2.711650 16 H 4.923537 4.217801 2.778417 2.170022 3.457776 17 C 3.696633 2.461255 1.374518 2.474281 3.772422 18 H 4.604365 3.445764 2.162587 2.790876 4.228727 19 H 4.045169 2.699102 2.146867 3.463501 4.642612 6 7 8 9 10 6 C 0.000000 7 H 2.180117 0.000000 8 H 3.438109 2.491034 0.000000 9 H 2.134749 4.305267 5.003100 0.000000 10 H 1.087802 2.463620 4.306869 2.495561 0.000000 11 O 4.856498 5.118081 3.829979 5.295266 5.725419 12 O 4.659363 5.872119 4.825847 4.032919 5.572111 13 S 4.884304 5.552573 4.096485 4.874644 5.855653 14 C 3.692426 5.303261 4.634203 2.659164 4.590443 15 H 4.054636 5.925949 5.577993 2.463326 4.777267 16 H 4.614191 6.006739 4.921227 3.720847 5.570043 17 C 4.230015 4.593391 2.664673 4.642998 5.315844 18 H 4.932050 5.557785 3.705823 4.933921 6.013859 19 H 4.870121 4.762581 2.444237 5.588533 5.929455 11 12 13 14 15 11 O 0.000000 12 O 2.613169 0.000000 13 S 1.425921 1.452284 0.000000 14 C 4.151143 2.097623 3.111455 0.000000 15 H 4.803016 2.521924 3.804940 1.083283 0.000000 16 H 4.316598 2.159503 3.050321 1.084665 1.811551 17 C 3.034113 2.872380 2.328076 2.884930 3.950689 18 H 3.626100 2.776903 2.547378 2.693909 3.718703 19 H 3.177727 3.709421 2.801005 3.966260 5.027663 16 17 18 19 16 H 0.000000 17 C 2.681409 0.000000 18 H 2.097181 1.083735 0.000000 19 H 3.712661 1.082729 1.800964 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518486 -1.166298 -0.232542 2 6 0 1.432219 -1.400796 0.541176 3 6 0 0.491065 -0.337080 0.881323 4 6 0 0.759934 0.997455 0.353719 5 6 0 1.930971 1.176436 -0.498725 6 6 0 2.776619 0.154421 -0.768551 7 1 0 3.224810 -1.959334 -0.478602 8 1 0 1.222891 -2.393381 0.938852 9 1 0 2.101348 2.175171 -0.901706 10 1 0 3.658317 0.287410 -1.391637 11 8 0 -1.814098 -1.380207 -1.163270 12 8 0 -1.767565 1.132086 -0.445725 13 16 0 -2.064675 -0.280957 -0.290279 14 6 0 -0.134963 2.018385 0.528498 15 1 0 -0.067626 2.946920 -0.025388 16 1 0 -0.889265 2.036201 1.307734 17 6 0 -0.676529 -0.626067 1.546537 18 1 0 -1.244235 0.121994 2.087461 19 1 0 -0.904955 -1.633438 1.871081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573555 0.8108391 0.6894595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0848135743 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001411 -0.000975 -0.000887 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540762014725E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003471 0.000008329 -0.000001301 2 6 -0.000004493 -0.000009922 -0.000006475 3 6 -0.000107688 -0.000009628 -0.000039117 4 6 0.000070057 0.000035039 0.000012307 5 6 -0.000011666 -0.000002539 0.000020391 6 6 0.000000522 -0.000013303 0.000001515 7 1 -0.000000818 -0.000000100 -0.000000209 8 1 0.000000374 0.000001592 0.000001320 9 1 0.000000813 -0.000000865 -0.000000795 10 1 -0.000000083 0.000000923 0.000000560 11 8 -0.000001870 0.000025498 0.000043507 12 8 0.000102736 -0.000016672 0.000109755 13 16 0.000187534 -0.000068855 0.000210628 14 6 -0.000207318 -0.000026035 -0.000064296 15 1 0.000052438 -0.000010858 -0.000019368 16 1 0.000033750 0.000009583 0.000009515 17 6 -0.000030525 0.000072471 -0.000110584 18 1 -0.000028025 -0.000041227 -0.000071955 19 1 -0.000059209 0.000046568 -0.000095395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210628 RMS 0.000062605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000842337 RMS 0.000186592 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07379 -0.00014 0.00808 0.00874 0.01115 Eigenvalues --- 0.01296 0.01677 0.01928 0.02238 0.02279 Eigenvalues --- 0.02454 0.02731 0.02861 0.03039 0.03223 Eigenvalues --- 0.03682 0.06313 0.07904 0.07957 0.08557 Eigenvalues --- 0.09602 0.10290 0.10815 0.10943 0.11157 Eigenvalues --- 0.11270 0.13847 0.14844 0.15027 0.16499 Eigenvalues --- 0.19487 0.22354 0.24642 0.26264 0.26381 Eigenvalues --- 0.26791 0.27152 0.27487 0.27995 0.28065 Eigenvalues --- 0.29868 0.40623 0.41566 0.43252 0.46170 Eigenvalues --- 0.49285 0.58553 0.63740 0.66362 0.70509 Eigenvalues --- 0.83452 Eigenvectors required to have negative eigenvalues: R15 D19 D27 D30 R14 1 -0.67249 -0.25529 0.24205 0.23405 0.20405 D17 R16 A20 R7 D18 1 -0.19784 -0.17203 -0.16414 0.15808 0.14094 RFO step: Lambda0=5.528756616D-06 Lambda=-1.52801099D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13240107 RMS(Int)= 0.01298267 Iteration 2 RMS(Cart)= 0.02522315 RMS(Int)= 0.00100175 Iteration 3 RMS(Cart)= 0.00069150 RMS(Int)= 0.00089062 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00089062 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00002 0.00000 -0.00017 -0.00003 2.55886 R2 2.73732 0.00003 0.00000 0.00162 0.00220 2.73953 R3 2.06001 0.00000 0.00000 0.00037 0.00037 2.06038 R4 2.75988 -0.00001 0.00000 -0.00096 -0.00137 2.75851 R5 2.05901 0.00000 0.00000 0.00070 0.00070 2.05971 R6 2.75903 -0.00017 0.00000 0.00563 0.00503 2.76405 R7 2.59746 -0.00006 0.00000 -0.00229 -0.00229 2.59517 R8 2.75798 -0.00004 0.00000 -0.00217 -0.00228 2.75570 R9 2.58671 -0.00013 0.00000 -0.00756 -0.00756 2.57915 R10 2.55808 0.00002 0.00000 -0.00047 -0.00001 2.55807 R11 2.06049 0.00000 0.00000 -0.00037 -0.00037 2.06012 R12 2.05565 0.00000 0.00000 0.00041 0.00041 2.05606 R13 2.69460 -0.00005 0.00000 0.00149 0.00149 2.69609 R14 2.74442 0.00003 0.00000 0.00122 0.00122 2.74564 R15 3.96393 -0.00030 0.00000 0.10099 0.10104 4.06497 R16 4.08087 -0.00006 0.00000 -0.05837 -0.05883 4.02204 R17 2.04711 0.00000 0.00000 -0.00408 -0.00408 2.04303 R18 2.04972 -0.00002 0.00000 0.00329 0.00407 2.05379 R19 2.04796 -0.00005 0.00000 0.00071 0.00071 2.04867 R20 2.04606 -0.00006 0.00000 -0.00096 -0.00096 2.04510 A1 2.10864 0.00000 0.00000 0.00237 0.00152 2.11015 A2 2.12089 0.00000 0.00000 -0.00134 -0.00099 2.11990 A3 2.05364 0.00000 0.00000 -0.00113 -0.00078 2.05286 A4 2.12222 -0.00005 0.00000 -0.00237 -0.00423 2.11799 A5 2.11814 0.00003 0.00000 0.00004 0.00083 2.11897 A6 2.04282 0.00002 0.00000 0.00236 0.00316 2.04598 A7 2.05207 0.00004 0.00000 -0.00089 -0.00354 2.04853 A8 2.10249 0.00015 0.00000 0.00582 0.00708 2.10956 A9 2.12175 -0.00020 0.00000 -0.00408 -0.00272 2.11902 A10 2.06114 0.00006 0.00000 0.00501 0.00210 2.06323 A11 2.11204 -0.00040 0.00000 -0.02150 -0.02098 2.09106 A12 2.10329 0.00033 0.00000 0.02339 0.02401 2.12730 A13 2.12361 -0.00005 0.00000 -0.00388 -0.00506 2.11855 A14 2.04157 0.00003 0.00000 0.00127 0.00184 2.04341 A15 2.11795 0.00003 0.00000 0.00269 0.00326 2.12122 A16 2.09820 0.00000 0.00000 0.00180 0.00133 2.09954 A17 2.05767 0.00000 0.00000 -0.00109 -0.00087 2.05680 A18 2.12729 0.00000 0.00000 -0.00077 -0.00055 2.12674 A19 2.11838 -0.00053 0.00000 -0.05846 -0.06127 2.05711 A20 1.98630 -0.00038 0.00000 -0.14867 -0.14528 1.84102 A21 2.27653 0.00003 0.00000 0.00478 0.00478 2.28131 A22 1.70560 -0.00084 0.00000 -0.04459 -0.04596 1.65964 A23 2.13338 0.00000 0.00000 0.01724 0.01515 2.14853 A24 2.16353 0.00010 0.00000 -0.00618 -0.00700 2.15652 A25 1.74475 0.00068 0.00000 0.18720 0.18600 1.93075 A26 1.97847 -0.00007 0.00000 -0.02010 -0.01979 1.95868 A27 2.14292 0.00004 0.00000 0.00521 0.00516 2.14808 A28 2.11752 0.00003 0.00000 0.00707 0.00702 2.12454 A29 1.96285 -0.00002 0.00000 -0.00701 -0.00706 1.95579 D1 -0.01473 -0.00004 0.00000 -0.02754 -0.02756 -0.04229 D2 3.12830 -0.00008 0.00000 -0.05306 -0.05331 3.07499 D3 3.13228 0.00001 0.00000 -0.00765 -0.00758 3.12470 D4 -0.00787 -0.00003 0.00000 -0.03317 -0.03333 -0.04120 D5 0.00197 0.00003 0.00000 -0.04479 -0.04468 -0.04271 D6 -3.13222 0.00004 0.00000 -0.03636 -0.03641 3.11456 D7 3.13834 -0.00002 0.00000 -0.06394 -0.06392 3.07443 D8 0.00415 -0.00001 0.00000 -0.05551 -0.05564 -0.05149 D9 0.00213 -0.00002 0.00000 0.12729 0.12681 0.12895 D10 3.01989 -0.00017 0.00000 0.13454 0.13410 -3.12920 D11 -3.14084 0.00002 0.00000 0.15175 0.15153 -2.98931 D12 -0.12308 -0.00013 0.00000 0.15901 0.15881 0.03573 D13 0.02185 0.00010 0.00000 -0.15441 -0.15445 -0.13260 D14 3.03978 0.00000 0.00000 -0.08945 -0.09022 2.94956 D15 -2.99445 0.00022 0.00000 -0.16250 -0.16252 3.12622 D16 0.02347 0.00013 0.00000 -0.09753 -0.09828 -0.07481 D17 2.79694 0.00013 0.00000 0.07577 0.07590 2.87285 D18 0.04792 -0.00002 0.00000 0.06069 0.06081 0.10873 D19 -0.47351 -0.00001 0.00000 0.08358 0.08346 -0.39004 D20 3.06065 -0.00016 0.00000 0.06850 0.06837 3.12902 D21 -0.03523 -0.00011 0.00000 0.08995 0.08998 0.05475 D22 3.11723 -0.00007 0.00000 0.08156 0.08178 -3.08418 D23 -3.05380 0.00004 0.00000 0.02863 0.02769 -3.02611 D24 0.09866 0.00008 0.00000 0.02024 0.01949 0.11815 D25 -1.03861 0.00057 0.00000 -0.01175 -0.01178 -1.05039 D26 -2.90573 0.00033 0.00000 -0.21625 -0.21635 -3.12207 D27 0.37880 0.00014 0.00000 -0.13249 -0.13211 0.24669 D28 1.97634 0.00045 0.00000 0.05338 0.05318 2.02952 D29 0.10922 0.00021 0.00000 -0.15112 -0.15138 -0.04216 D30 -2.88944 0.00002 0.00000 -0.06736 -0.06715 -2.95658 D31 0.02351 0.00005 0.00000 0.01134 0.01119 0.03470 D32 -3.12579 0.00004 0.00000 0.00256 0.00257 -3.12321 D33 -3.12942 0.00001 0.00000 0.02008 0.01974 -3.10968 D34 0.00446 0.00000 0.00000 0.01131 0.01113 0.01560 D35 -1.78105 -0.00002 0.00000 -0.20594 -0.20721 -1.98826 D36 -2.34444 0.00005 0.00000 -0.14846 -0.14720 -2.49164 D37 0.69787 0.00006 0.00000 0.21598 0.21514 0.91301 D38 2.87559 0.00000 0.00000 0.27418 0.27615 -3.13145 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.491585 0.001800 NO RMS Displacement 0.135626 0.001200 NO Predicted change in Energy=-7.109785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738150 -0.006961 -0.062539 2 6 0 -0.372962 -0.294748 0.655911 3 6 0 -1.286044 0.755699 1.096015 4 6 0 -1.047086 2.108427 0.593577 5 6 0 0.171069 2.355448 -0.169034 6 6 0 1.032649 1.354225 -0.465105 7 1 0 1.429524 -0.788441 -0.378863 8 1 0 -0.634604 -1.321765 0.910425 9 1 0 0.357861 3.381244 -0.487337 10 1 0 1.951943 1.532772 -1.019008 11 8 0 -3.667668 -0.534765 -0.648348 12 8 0 -3.540767 2.055522 -0.295059 13 16 0 -3.834927 0.682242 0.077196 14 6 0 -1.987260 3.079135 0.784770 15 1 0 -1.873758 4.090874 0.420993 16 1 0 -2.817796 2.982701 1.479096 17 6 0 -2.402512 0.454098 1.836625 18 1 0 -2.968480 1.199316 2.384002 19 1 0 -2.590167 -0.547445 2.201173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354091 0.000000 3 C 2.453825 1.459743 0.000000 4 C 2.844718 2.496714 1.462674 0.000000 5 C 2.431851 2.828435 2.506536 1.458251 0.000000 6 C 1.449695 2.439576 2.858612 2.452535 1.353671 7 H 1.090308 2.136222 3.454554 3.933330 3.392901 8 H 2.135374 1.089953 2.185103 3.469402 3.916151 9 H 3.435841 3.918422 3.478923 2.182272 1.090167 10 H 2.181491 3.398582 3.944834 3.453401 2.137934 11 O 4.475822 3.551589 3.221837 3.923811 4.828973 12 O 4.755737 4.057475 2.951000 2.647813 3.726066 13 S 4.626830 3.643435 2.745941 3.173753 4.348362 14 C 4.203543 3.742412 2.446820 1.364828 2.468167 15 H 4.883454 4.641256 3.453180 2.154825 2.746116 16 H 4.894841 4.170914 2.729936 2.164235 3.470316 17 C 3.699075 2.464534 1.373305 2.473692 3.776390 18 H 4.602149 3.457635 2.164786 2.779183 4.208492 19 H 4.061306 2.714349 2.149487 3.466860 4.655007 6 7 8 9 10 6 C 0.000000 7 H 2.180818 0.000000 8 H 3.439874 2.491450 0.000000 9 H 2.136502 4.306565 5.005698 0.000000 10 H 1.088020 2.463887 4.308284 2.498123 0.000000 11 O 5.069008 5.110611 3.499803 5.618357 5.999343 12 O 4.629996 5.727036 4.615738 4.122355 5.564820 13 S 4.943576 5.485011 3.866831 5.018245 5.950875 14 C 3.695585 5.290236 4.605799 2.684980 4.600235 15 H 4.089208 5.946357 5.574200 2.511725 4.822186 16 H 4.610616 5.976057 4.859850 3.756393 5.576130 17 C 4.231846 4.597477 2.671523 4.646357 5.317842 18 H 4.914310 5.561209 3.738216 4.906112 5.991847 19 H 4.883665 4.782529 2.467758 5.599424 5.943704 11 12 13 14 15 11 O 0.000000 12 O 2.617347 0.000000 13 S 1.426708 1.452929 0.000000 14 C 4.235312 2.151092 3.107994 0.000000 15 H 5.075248 2.726593 3.947550 1.081126 0.000000 16 H 4.197722 2.128373 2.879581 1.086820 1.799677 17 C 2.958642 2.899010 2.280230 2.858260 3.938240 18 H 3.562450 2.870186 2.517826 2.655947 3.662367 19 H 3.046463 3.729645 2.751878 3.939768 5.019590 16 17 18 19 16 H 0.000000 17 C 2.587300 0.000000 18 H 2.005498 1.084109 0.000000 19 H 3.610421 1.082219 1.796586 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.419593 -1.299938 -0.244656 2 6 0 1.265768 -1.464184 0.444744 3 6 0 0.444944 -0.321864 0.834876 4 6 0 0.826528 0.990036 0.312643 5 6 0 2.084241 1.102524 -0.416741 6 6 0 2.854364 0.017426 -0.665537 7 1 0 3.041951 -2.150657 -0.523436 8 1 0 0.899910 -2.455536 0.711889 9 1 0 2.377349 2.098285 -0.749925 10 1 0 3.802133 0.094985 -1.194220 11 8 0 -1.997728 -1.420557 -0.955783 12 8 0 -1.634070 1.153485 -0.651545 13 16 0 -2.068784 -0.176651 -0.260697 14 6 0 -0.021683 2.049790 0.454820 15 1 0 0.198472 3.037465 0.074210 16 1 0 -0.877347 2.048786 1.124907 17 6 0 -0.716172 -0.498835 1.546536 18 1 0 -1.223893 0.309254 2.060834 19 1 0 -1.009157 -1.469304 1.925412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6904699 0.8154320 0.6775799 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3013092948 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 0.017416 0.002943 0.028221 Ang= 3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.267896817496E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9999 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 -0.000891067 -0.000679284 -0.000623244 2 6 0.000974863 -0.000316581 -0.000370349 3 6 -0.000464056 -0.001857539 -0.001578523 4 6 -0.000964845 0.001985674 0.004387796 5 6 0.000901546 -0.000241701 -0.001150444 6 6 0.000019675 0.001029395 0.000361637 7 1 0.000116425 0.000098494 0.000174286 8 1 0.000701434 0.000100942 0.001414042 9 1 -0.000135842 -0.000046951 -0.000081735 10 1 -0.000064416 -0.000060505 -0.000086977 11 8 0.000133611 -0.000352943 -0.000684426 12 8 -0.003349903 -0.004107684 0.001546228 13 16 -0.004443771 0.002002674 -0.007245267 14 6 0.006700299 0.003393474 0.007393178 15 1 -0.002077046 -0.001525556 -0.005884182 16 1 0.000333951 0.001515355 -0.000411494 17 6 0.001239819 -0.000337429 0.001271597 18 1 0.001215521 0.000576401 0.001934902 19 1 0.000053802 -0.001176237 -0.000367026 ------------------------------------------------------------------- Cartesian Forces: Max 0.007393178 RMS 0.002338470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014898188 RMS 0.003663410 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07728 0.00430 0.00814 0.00890 0.01115 Eigenvalues --- 0.01666 0.01677 0.01973 0.02276 0.02290 Eigenvalues --- 0.02535 0.02733 0.02862 0.03040 0.03243 Eigenvalues --- 0.03690 0.06327 0.07931 0.07948 0.08486 Eigenvalues --- 0.09558 0.10291 0.10814 0.10941 0.11156 Eigenvalues --- 0.11268 0.13809 0.14839 0.14993 0.16441 Eigenvalues --- 0.19461 0.22562 0.24705 0.26258 0.26375 Eigenvalues --- 0.26794 0.27133 0.27481 0.28005 0.28065 Eigenvalues --- 0.29856 0.40614 0.41541 0.43256 0.46151 Eigenvalues --- 0.49295 0.58616 0.63709 0.66349 0.70507 Eigenvalues --- 0.83671 Eigenvectors required to have negative eigenvalues: R15 D27 D19 D30 D17 1 -0.67899 0.27380 -0.27082 0.24576 -0.21158 R14 R7 R16 A21 R9 1 0.20023 0.15586 -0.14727 -0.13424 0.13200 RFO step: Lambda0=2.379644634D-03 Lambda=-5.87346261D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07498552 RMS(Int)= 0.00350448 Iteration 2 RMS(Cart)= 0.00391475 RMS(Int)= 0.00044674 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00044650 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55886 -0.00070 0.00000 0.00098 0.00100 2.55986 R2 2.73953 -0.00014 0.00000 -0.00322 -0.00310 2.73643 R3 2.06038 -0.00005 0.00000 -0.00030 -0.00030 2.06008 R4 2.75851 0.00087 0.00000 -0.00038 -0.00048 2.75804 R5 2.05971 0.00007 0.00000 -0.00040 -0.00040 2.05931 R6 2.76405 0.00372 0.00000 -0.00676 -0.00689 2.75716 R7 2.59517 -0.00030 0.00000 0.00595 0.00595 2.60112 R8 2.75570 0.00139 0.00000 0.00013 0.00012 2.75581 R9 2.57915 0.00178 0.00000 0.01055 0.01055 2.58970 R10 2.55807 -0.00082 0.00000 0.00084 0.00095 2.55902 R11 2.06012 -0.00004 0.00000 0.00015 0.00015 2.06027 R12 2.05606 -0.00002 0.00000 -0.00038 -0.00038 2.05568 R13 2.69609 0.00066 0.00000 0.00027 0.00027 2.69635 R14 2.74564 -0.00272 0.00000 0.00258 0.00258 2.74822 R15 4.06497 0.00777 0.00000 -0.11893 -0.11869 3.94629 R16 4.02204 0.00171 0.00000 0.02961 0.02932 4.05136 R17 2.04303 0.00033 0.00000 0.00449 0.00449 2.04752 R18 2.05379 0.00022 0.00000 -0.00367 -0.00354 2.05025 R19 2.04867 0.00074 0.00000 -0.00050 -0.00050 2.04817 R20 2.04510 0.00096 0.00000 0.00171 0.00171 2.04681 A1 2.11015 -0.00004 0.00000 -0.00103 -0.00125 2.10890 A2 2.11990 0.00007 0.00000 0.00023 0.00031 2.12021 A3 2.05286 -0.00002 0.00000 0.00104 0.00112 2.05398 A4 2.11799 0.00062 0.00000 0.00272 0.00227 2.12026 A5 2.11897 -0.00016 0.00000 -0.00053 -0.00036 2.11861 A6 2.04598 -0.00044 0.00000 -0.00187 -0.00170 2.04429 A7 2.04853 -0.00009 0.00000 0.00455 0.00395 2.05247 A8 2.10956 -0.00241 0.00000 -0.00526 -0.00500 2.10457 A9 2.11902 0.00271 0.00000 -0.00018 0.00012 2.11915 A10 2.06323 -0.00212 0.00000 -0.00016 -0.00102 2.06222 A11 2.09106 0.00918 0.00000 0.01531 0.01515 2.10621 A12 2.12730 -0.00703 0.00000 -0.01775 -0.01779 2.10951 A13 2.11855 0.00138 0.00000 0.00378 0.00353 2.12208 A14 2.04341 -0.00076 0.00000 -0.00076 -0.00065 2.04276 A15 2.12122 -0.00062 0.00000 -0.00304 -0.00292 2.11830 A16 2.09954 0.00021 0.00000 -0.00107 -0.00117 2.09837 A17 2.05680 -0.00015 0.00000 0.00115 0.00119 2.05799 A18 2.12674 -0.00007 0.00000 -0.00001 0.00003 2.12677 A19 2.05711 0.01433 0.00000 0.05805 0.05647 2.11358 A20 1.84102 0.01115 0.00000 0.08441 0.08611 1.92713 A21 2.28131 -0.00108 0.00000 -0.00745 -0.00745 2.27386 A22 1.65964 0.01490 0.00000 0.03371 0.03269 1.69233 A23 2.14853 -0.00307 0.00000 -0.01489 -0.01627 2.13227 A24 2.15652 0.00028 0.00000 0.00875 0.00842 2.16494 A25 1.93075 -0.01385 0.00000 -0.13821 -0.13918 1.79156 A26 1.95868 0.00282 0.00000 0.01527 0.01587 1.97454 A27 2.14808 -0.00057 0.00000 -0.00811 -0.00830 2.13978 A28 2.12454 -0.00057 0.00000 -0.00826 -0.00845 2.11609 A29 1.95579 0.00063 0.00000 0.00580 0.00560 1.96139 D1 -0.04229 0.00075 0.00000 0.01345 0.01343 -0.02886 D2 3.07499 0.00180 0.00000 0.02962 0.02951 3.10450 D3 3.12470 -0.00025 0.00000 0.00250 0.00251 3.12721 D4 -0.04120 0.00080 0.00000 0.01867 0.01859 -0.02260 D5 -0.04271 -0.00045 0.00000 0.01959 0.01962 -0.02309 D6 3.11456 -0.00051 0.00000 0.01459 0.01456 3.12911 D7 3.07443 0.00052 0.00000 0.03012 0.03012 3.10455 D8 -0.05149 0.00045 0.00000 0.02513 0.02506 -0.02643 D9 0.12895 -0.00018 0.00000 -0.06194 -0.06212 0.06683 D10 -3.12920 0.00200 0.00000 -0.07044 -0.07064 3.08334 D11 -2.98931 -0.00119 0.00000 -0.07748 -0.07756 -3.06687 D12 0.03573 0.00099 0.00000 -0.08598 -0.08609 -0.05036 D13 -0.13260 -0.00054 0.00000 0.07824 0.07824 -0.05436 D14 2.94956 -0.00037 0.00000 0.02908 0.02863 2.97819 D15 3.12622 -0.00237 0.00000 0.08715 0.08720 -3.06977 D16 -0.07481 -0.00220 0.00000 0.03799 0.03758 -0.03722 D17 2.87285 -0.00298 0.00000 -0.07004 -0.06997 2.80288 D18 0.10873 -0.00140 0.00000 -0.03607 -0.03607 0.07266 D19 -0.39004 -0.00092 0.00000 -0.07858 -0.07859 -0.46863 D20 3.12902 0.00066 0.00000 -0.04462 -0.04468 3.08433 D21 0.05475 0.00097 0.00000 -0.04918 -0.04914 0.00561 D22 -3.08418 0.00039 0.00000 -0.04171 -0.04159 -3.12576 D23 -3.02611 0.00021 0.00000 -0.00015 -0.00062 -3.02672 D24 0.11815 -0.00037 0.00000 0.00733 0.00694 0.12509 D25 -1.05039 -0.00783 0.00000 0.01582 0.01577 -1.03462 D26 -3.12207 -0.00051 0.00000 0.17268 0.17246 -2.94962 D27 0.24669 -0.00104 0.00000 0.11821 0.11848 0.36516 D28 2.02952 -0.00745 0.00000 -0.03453 -0.03457 1.99495 D29 -0.04216 -0.00014 0.00000 0.12233 0.12212 0.07996 D30 -2.95658 -0.00067 0.00000 0.06787 0.06814 -2.88845 D31 0.03470 -0.00050 0.00000 -0.00049 -0.00057 0.03413 D32 -3.12321 -0.00043 0.00000 0.00472 0.00471 -3.11850 D33 -3.10968 0.00010 0.00000 -0.00829 -0.00845 -3.11813 D34 0.01560 0.00017 0.00000 -0.00308 -0.00317 0.01243 D35 -1.98826 0.00009 0.00000 0.07599 0.07664 -1.91162 D36 -2.49164 -0.00029 0.00000 0.04164 0.04100 -2.45065 D37 0.91301 0.00026 0.00000 -0.09106 -0.09188 0.82114 D38 -3.13145 -0.00074 0.00000 -0.14629 -0.14458 3.00716 Item Value Threshold Converged? Maximum Force 0.014898 0.000450 NO RMS Force 0.003663 0.000300 NO Maximum Displacement 0.263405 0.001800 NO RMS Displacement 0.075606 0.001200 NO Predicted change in Energy=-2.240329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758246 -0.008664 -0.035987 2 6 0 -0.334109 -0.297367 0.711279 3 6 0 -1.274307 0.741461 1.119913 4 6 0 -1.044543 2.094182 0.623811 5 6 0 0.142278 2.337075 -0.188059 6 6 0 1.012561 1.343618 -0.487117 7 1 0 1.467552 -0.782512 -0.330040 8 1 0 -0.552517 -1.317300 1.026822 9 1 0 0.304192 3.357391 -0.536457 10 1 0 1.910161 1.524177 -1.074536 11 8 0 -3.675589 -0.420778 -0.787736 12 8 0 -3.542722 2.124766 -0.207463 13 16 0 -3.858102 0.726856 0.040229 14 6 0 -1.984036 3.074961 0.806715 15 1 0 -1.923234 4.032981 0.304240 16 1 0 -2.758645 3.040074 1.565579 17 6 0 -2.413964 0.418188 1.820844 18 1 0 -2.969569 1.146517 2.400120 19 1 0 -2.606483 -0.598048 2.142332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354620 0.000000 3 C 2.455619 1.459492 0.000000 4 C 2.847340 2.496372 1.459029 0.000000 5 C 2.430027 2.824188 2.502696 1.458312 0.000000 6 C 1.448054 2.437725 2.859179 2.455440 1.354173 7 H 1.090149 2.136749 3.455814 3.936474 3.392393 8 H 2.135460 1.089740 2.183607 3.470262 3.913199 9 H 3.433215 3.914273 3.475387 2.181973 1.090249 10 H 2.180617 3.397632 3.945768 3.455367 2.138236 11 O 4.515956 3.664391 3.279646 3.903831 4.747786 12 O 4.804087 4.123834 2.970045 2.633031 3.691162 13 S 4.675197 3.730666 2.800345 3.182180 4.318329 14 C 4.211770 3.755525 2.459072 1.370412 2.460745 15 H 4.862199 4.630649 3.452613 2.152478 2.717498 16 H 4.922229 4.212685 2.772274 2.172507 3.461909 17 C 3.700397 2.463524 1.376455 2.473289 3.775207 18 H 4.600615 3.447119 2.162617 2.785510 4.218968 19 H 4.051400 2.702222 2.148096 3.463187 4.647726 6 7 8 9 10 6 C 0.000000 7 H 2.179936 0.000000 8 H 3.438309 2.491536 0.000000 9 H 2.135300 4.305208 5.003052 0.000000 10 H 1.087818 2.463938 4.307491 2.495865 0.000000 11 O 5.018188 5.176122 3.721553 5.493301 5.921630 12 O 4.630227 5.793974 4.723622 4.052943 5.553958 13 S 4.937798 5.547782 4.009842 4.957517 5.928851 14 C 3.694746 5.299602 4.624895 2.668308 4.594432 15 H 4.059287 5.923573 5.570143 2.474796 4.784353 16 H 4.616657 6.005521 4.913651 3.728299 5.573679 17 C 4.233696 4.597190 2.665966 4.645875 5.320197 18 H 4.922636 5.555445 3.714630 4.922292 6.002301 19 H 4.876633 4.769110 2.445498 5.594054 5.937352 11 12 13 14 15 11 O 0.000000 12 O 2.614223 0.000000 13 S 1.426849 1.454293 0.000000 14 C 4.198073 2.088284 3.100520 0.000000 15 H 4.909086 2.554577 3.839776 1.083503 0.000000 16 H 4.284434 2.143886 2.981020 1.084947 1.809627 17 C 3.016662 2.881064 2.313310 2.876063 3.950649 18 H 3.621781 2.843407 2.556305 2.688700 3.717419 19 H 3.124054 3.716423 2.782222 3.957564 5.029099 16 17 18 19 16 H 0.000000 17 C 2.656737 0.000000 18 H 2.080025 1.083845 0.000000 19 H 3.686697 1.083123 1.800498 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.481523 -1.233634 -0.252272 2 6 0 1.361617 -1.442622 0.480620 3 6 0 0.480144 -0.341742 0.856365 4 6 0 0.800116 0.985870 0.342722 5 6 0 2.012545 1.142296 -0.452401 6 6 0 2.825241 0.092811 -0.720527 7 1 0 3.146898 -2.054074 -0.521674 8 1 0 1.076232 -2.441871 0.808629 9 1 0 2.242105 2.144804 -0.814232 10 1 0 3.741587 0.208434 -1.295236 11 8 0 -1.956455 -1.388077 -1.073466 12 8 0 -1.677744 1.154176 -0.531770 13 16 0 -2.081900 -0.217553 -0.267218 14 6 0 -0.080546 2.024936 0.493739 15 1 0 0.046793 2.968800 -0.022871 16 1 0 -0.868023 2.050131 1.239631 17 6 0 -0.688330 -0.583142 1.542674 18 1 0 -1.207710 0.187373 2.100591 19 1 0 -0.947749 -1.580175 1.877012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6783911 0.8065038 0.6785998 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 340.9350234201 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.012797 -0.003123 -0.012702 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499939165917E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9999 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 -0.000352965 -0.000260629 -0.000278731 2 6 0.000162907 0.000043486 -0.000117303 3 6 -0.001334296 -0.000241473 -0.000391433 4 6 -0.000042327 0.000397675 0.001478285 5 6 0.000011504 -0.000002361 -0.000310604 6 6 0.000088444 0.000252822 0.000145794 7 1 0.000076028 0.000027808 0.000097870 8 1 0.000394140 0.000115985 0.000612161 9 1 -0.000042745 -0.000004336 -0.000056762 10 1 -0.000061648 -0.000033753 -0.000112239 11 8 0.000334218 0.000055319 0.000396976 12 8 -0.000994424 0.000123490 0.001306489 13 16 0.000455877 0.000083044 -0.001248480 14 6 0.001723065 0.000205537 0.000546354 15 1 -0.000746711 -0.000796312 -0.001227913 16 1 0.000362899 0.000309318 0.000149096 17 6 0.000218393 -0.000156547 -0.000518003 18 1 -0.000019044 -0.000107215 -0.000113664 19 1 -0.000233314 -0.000011857 -0.000357891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723065 RMS 0.000545877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001330786 RMS 0.000374358 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07658 0.00392 0.00811 0.00886 0.01115 Eigenvalues --- 0.01668 0.01730 0.01967 0.02272 0.02289 Eigenvalues --- 0.02504 0.02733 0.02838 0.03040 0.03238 Eigenvalues --- 0.03690 0.06326 0.07923 0.08047 0.08566 Eigenvalues --- 0.09592 0.10292 0.10815 0.10943 0.11157 Eigenvalues --- 0.11270 0.13844 0.14843 0.15022 0.16487 Eigenvalues --- 0.19504 0.22580 0.24707 0.26262 0.26382 Eigenvalues --- 0.26795 0.27151 0.27486 0.28009 0.28066 Eigenvalues --- 0.29892 0.40623 0.41577 0.43275 0.46165 Eigenvalues --- 0.49319 0.58698 0.63731 0.66359 0.70516 Eigenvalues --- 0.83808 Eigenvectors required to have negative eigenvalues: R15 D19 D27 D30 D17 1 -0.67307 -0.27712 0.27561 0.24613 -0.21766 R14 R7 R16 A21 R9 1 0.19956 0.15579 -0.14555 -0.13521 0.13093 RFO step: Lambda0=1.836730089D-06 Lambda=-1.05022731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07813075 RMS(Int)= 0.00363330 Iteration 2 RMS(Cart)= 0.00717727 RMS(Int)= 0.00042822 Iteration 3 RMS(Cart)= 0.00004318 RMS(Int)= 0.00042778 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00042778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55986 -0.00008 0.00000 -0.00207 -0.00201 2.55785 R2 2.73643 0.00014 0.00000 0.00206 0.00228 2.73871 R3 2.06008 0.00000 0.00000 -0.00006 -0.00006 2.06002 R4 2.75804 0.00010 0.00000 0.00377 0.00362 2.76166 R5 2.05931 -0.00001 0.00000 -0.00023 -0.00023 2.05908 R6 2.75716 0.00021 0.00000 0.00480 0.00459 2.76175 R7 2.60112 -0.00041 0.00000 -0.00727 -0.00727 2.59385 R8 2.75581 0.00013 0.00000 0.00447 0.00442 2.76023 R9 2.58970 -0.00080 0.00000 -0.00789 -0.00789 2.58182 R10 2.55902 -0.00010 0.00000 -0.00221 -0.00204 2.55697 R11 2.06027 0.00001 0.00000 0.00028 0.00028 2.06055 R12 2.05568 0.00000 0.00000 0.00002 0.00002 2.05570 R13 2.69635 -0.00023 0.00000 -0.00308 -0.00308 2.69327 R14 2.74822 -0.00045 0.00000 -0.00802 -0.00802 2.74019 R15 3.94629 -0.00030 0.00000 0.04528 0.04508 3.99136 R16 4.05136 0.00008 0.00000 0.02405 0.02391 4.07527 R17 2.04752 -0.00018 0.00000 -0.00194 -0.00194 2.04559 R18 2.05025 -0.00011 0.00000 -0.00105 -0.00038 2.04987 R19 2.04817 -0.00012 0.00000 -0.00028 -0.00028 2.04789 R20 2.04681 -0.00005 0.00000 -0.00108 -0.00108 2.04573 A1 2.10890 0.00003 0.00000 0.00003 -0.00028 2.10863 A2 2.12021 -0.00001 0.00000 0.00095 0.00108 2.12130 A3 2.05398 -0.00003 0.00000 -0.00085 -0.00072 2.05326 A4 2.12026 0.00010 0.00000 0.00403 0.00336 2.12362 A5 2.11861 -0.00005 0.00000 -0.00146 -0.00114 2.11747 A6 2.04429 -0.00004 0.00000 -0.00250 -0.00219 2.04210 A7 2.05247 -0.00017 0.00000 -0.00116 -0.00211 2.05037 A8 2.10457 -0.00019 0.00000 -0.00458 -0.00412 2.10045 A9 2.11915 0.00035 0.00000 0.00591 0.00639 2.12554 A10 2.06222 0.00010 0.00000 -0.00055 -0.00143 2.06079 A11 2.10621 -0.00009 0.00000 0.00826 0.00862 2.11483 A12 2.10951 -0.00004 0.00000 -0.00927 -0.00887 2.10064 A13 2.12208 -0.00002 0.00000 0.00255 0.00210 2.12418 A14 2.04276 0.00000 0.00000 -0.00233 -0.00210 2.04066 A15 2.11830 0.00002 0.00000 -0.00023 -0.00001 2.11829 A16 2.09837 -0.00001 0.00000 -0.00011 -0.00028 2.09808 A17 2.05799 -0.00001 0.00000 -0.00080 -0.00072 2.05728 A18 2.12677 0.00002 0.00000 0.00095 0.00103 2.12781 A19 2.11358 -0.00074 0.00000 0.00198 0.00172 2.11529 A20 1.92713 -0.00007 0.00000 0.07368 0.07465 2.00178 A21 2.27386 0.00033 0.00000 0.00685 0.00685 2.28071 A22 1.69233 -0.00057 0.00000 0.01747 0.01759 1.70992 A23 2.13227 0.00034 0.00000 0.00677 0.00658 2.13884 A24 2.16494 0.00006 0.00000 -0.00176 -0.00209 2.16285 A25 1.79156 -0.00036 0.00000 -0.05165 -0.05159 1.73998 A26 1.97454 -0.00028 0.00000 0.00116 0.00085 1.97539 A27 2.13978 0.00010 0.00000 0.00543 0.00529 2.14507 A28 2.11609 0.00008 0.00000 0.00366 0.00353 2.11962 A29 1.96139 -0.00002 0.00000 0.00112 0.00098 1.96237 D1 -0.02886 0.00006 0.00000 0.01690 0.01695 -0.01191 D2 3.10450 0.00011 0.00000 0.02785 0.02784 3.13234 D3 3.12721 0.00003 0.00000 0.00624 0.00630 3.13351 D4 -0.02260 0.00009 0.00000 0.01719 0.01718 -0.00542 D5 -0.02309 0.00017 0.00000 0.02930 0.02937 0.00627 D6 3.12911 0.00012 0.00000 0.02507 0.02508 -3.12899 D7 3.10455 0.00020 0.00000 0.03958 0.03963 -3.13900 D8 -0.02643 0.00015 0.00000 0.03535 0.03535 0.00892 D9 0.06683 -0.00047 0.00000 -0.07616 -0.07623 -0.00940 D10 3.08334 -0.00057 0.00000 -0.07421 -0.07430 3.00905 D11 -3.06687 -0.00052 0.00000 -0.08667 -0.08667 3.12964 D12 -0.05036 -0.00062 0.00000 -0.08471 -0.08474 -0.13510 D13 -0.05436 0.00063 0.00000 0.08945 0.08935 0.03499 D14 2.97819 0.00027 0.00000 0.07272 0.07257 3.05076 D15 -3.06977 0.00078 0.00000 0.08828 0.08820 -2.98157 D16 -0.03722 0.00042 0.00000 0.07154 0.07142 0.03420 D17 2.80288 0.00015 0.00000 0.00179 0.00187 2.80475 D18 0.07266 -0.00030 0.00000 -0.02896 -0.02892 0.04374 D19 -0.46863 0.00000 0.00000 0.00327 0.00323 -0.46540 D20 3.08433 -0.00045 0.00000 -0.02748 -0.02756 3.05677 D21 0.00561 -0.00042 0.00000 -0.04751 -0.04756 -0.04195 D22 -3.12576 -0.00031 0.00000 -0.04638 -0.04637 3.11106 D23 -3.02672 -0.00006 0.00000 -0.03188 -0.03206 -3.05879 D24 0.12509 0.00005 0.00000 -0.03075 -0.03087 0.09422 D25 -1.03462 0.00061 0.00000 0.00290 0.00296 -1.03166 D26 -2.94962 0.00133 0.00000 0.05177 0.05182 -2.89780 D27 0.36516 0.00046 0.00000 0.00524 0.00520 0.37036 D28 1.99495 0.00025 0.00000 -0.01371 -0.01369 1.98126 D29 0.07996 0.00097 0.00000 0.03516 0.03517 0.11512 D30 -2.88845 0.00011 0.00000 -0.01136 -0.01145 -2.89990 D31 0.03413 0.00001 0.00000 -0.01277 -0.01279 0.02134 D32 -3.11850 0.00007 0.00000 -0.00838 -0.00834 -3.12684 D33 -3.11813 -0.00009 0.00000 -0.01396 -0.01404 -3.13217 D34 0.01243 -0.00004 0.00000 -0.00957 -0.00959 0.00283 D35 -1.91162 0.00054 0.00000 0.16698 0.16472 -1.74690 D36 -2.45065 0.00039 0.00000 0.13234 0.13460 -2.31605 D37 0.82114 -0.00110 0.00000 -0.16383 -0.16371 0.65743 D38 3.00716 -0.00105 0.00000 -0.16619 -0.16629 2.84086 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.267493 0.001800 NO RMS Displacement 0.079533 0.001200 NO Predicted change in Energy=-6.165523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763885 -0.015842 -0.009554 2 6 0 -0.303621 -0.294355 0.774651 3 6 0 -1.274763 0.733934 1.142371 4 6 0 -1.046366 2.087413 0.640588 5 6 0 0.106360 2.313285 -0.227574 6 6 0 0.975213 1.320661 -0.528650 7 1 0 1.491030 -0.782913 -0.276421 8 1 0 -0.475139 -1.298111 1.162362 9 1 0 0.242313 3.323480 -0.614859 10 1 0 1.842242 1.488331 -1.163884 11 8 0 -3.550441 -0.306432 -0.929287 12 8 0 -3.606178 2.175148 -0.112907 13 16 0 -3.840389 0.747510 -0.014747 14 6 0 -1.959183 3.082338 0.849146 15 1 0 -1.929408 4.021878 0.312362 16 1 0 -2.706991 3.062865 1.634688 17 6 0 -2.426789 0.393955 1.806675 18 1 0 -3.019799 1.111297 2.361791 19 1 0 -2.624807 -0.626863 2.107739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353557 0.000000 3 C 2.458695 1.461408 0.000000 4 C 2.850153 2.498491 1.461456 0.000000 5 C 2.429960 2.823531 2.505713 1.460650 0.000000 6 C 1.449262 2.437680 2.863381 2.458008 1.353092 7 H 1.090118 2.136403 3.458816 3.939296 3.392071 8 H 2.133724 1.089617 2.183805 3.472797 3.913086 9 H 3.433584 3.913759 3.477804 2.182820 1.090397 10 H 2.181254 3.397148 3.950145 3.458189 2.137877 11 O 4.420833 3.666795 3.248513 3.803340 4.552748 12 O 4.889639 4.218185 3.014683 2.669849 3.716876 13 S 4.667127 3.770591 2.814524 3.167234 4.251326 14 C 4.213216 3.761447 2.463618 1.366239 2.453005 15 H 4.864220 4.635381 3.453701 2.151663 2.712041 16 H 4.922291 4.217437 2.778051 2.167353 3.456129 17 C 3.694188 2.459001 1.372607 2.476515 3.773439 18 H 4.605430 3.445649 2.162069 2.794599 4.233492 19 H 4.042216 2.697330 2.146235 3.465733 4.642998 6 7 8 9 10 6 C 0.000000 7 H 2.180529 0.000000 8 H 3.438168 2.490250 0.000000 9 H 2.134446 4.305380 5.003234 0.000000 10 H 1.087831 2.463633 4.306499 2.495791 0.000000 11 O 4.825918 5.105850 3.849144 5.259288 5.688343 12 O 4.678903 5.895625 4.846983 4.047407 5.591203 13 S 4.876743 5.552900 4.110360 4.864588 5.844795 14 C 3.689513 5.301985 4.635604 2.654816 4.587372 15 H 4.054713 5.927232 5.580294 2.462493 4.777396 16 H 4.612367 6.005475 4.921622 3.718438 5.568365 17 C 4.229201 4.590601 2.662173 4.644357 5.314745 18 H 4.935444 5.558398 3.703941 4.939188 6.017640 19 H 4.868628 4.759064 2.442414 5.589108 5.927234 11 12 13 14 15 11 O 0.000000 12 O 2.613010 0.000000 13 S 1.425218 1.450049 0.000000 14 C 4.144718 2.112139 3.120363 0.000000 15 H 4.785782 2.530380 3.805304 1.082478 0.000000 16 H 4.317121 2.156540 3.060407 1.084745 1.809112 17 C 3.039510 2.872003 2.332562 2.891872 3.955020 18 H 3.622531 2.756765 2.540402 2.701482 3.722982 19 H 3.191082 3.707510 2.805618 3.973070 5.031675 16 17 18 19 16 H 0.000000 17 C 2.689084 0.000000 18 H 2.105978 1.083695 0.000000 19 H 3.720837 1.082553 1.800490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524682 -1.155167 -0.228044 2 6 0 1.444527 -1.391844 0.552576 3 6 0 0.492567 -0.334497 0.886492 4 6 0 0.754517 1.001305 0.354637 5 6 0 1.919475 1.181527 -0.507856 6 6 0 2.769355 0.163615 -0.776959 7 1 0 3.237453 -1.943793 -0.469671 8 1 0 1.247990 -2.382070 0.962563 9 1 0 2.080594 2.178957 -0.917904 10 1 0 3.645380 0.297378 -1.407882 11 8 0 -1.786606 -1.375719 -1.180891 12 8 0 -1.796047 1.125451 -0.424660 13 16 0 -2.061840 -0.294082 -0.294575 14 6 0 -0.138448 2.020223 0.530786 15 1 0 -0.083679 2.945697 -0.028015 16 1 0 -0.893418 2.035661 1.309538 17 6 0 -0.672350 -0.633696 1.547929 18 1 0 -1.254642 0.109316 2.080155 19 1 0 -0.894983 -1.642499 1.871459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6535828 0.8103067 0.6905116 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0196577948 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.005240 0.000497 -0.018242 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538075588116E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124949 0.000157450 -0.000036270 2 6 -0.000024443 -0.000116770 0.000039517 3 6 0.000755090 -0.000141453 -0.000283960 4 6 0.000528040 -0.000357173 -0.000717350 5 6 -0.000023516 -0.000079959 0.000175086 6 6 0.000034048 -0.000164545 0.000009184 7 1 -0.000017833 0.000011911 -0.000017276 8 1 -0.000091952 -0.000017324 -0.000061558 9 1 -0.000009776 -0.000013725 0.000001296 10 1 -0.000005048 -0.000004445 0.000012440 11 8 -0.000035910 -0.000020707 -0.000153051 12 8 -0.000049543 -0.000288089 -0.000737049 13 16 -0.000651212 -0.000235096 -0.000067991 14 6 -0.001083473 0.000556533 0.000985233 15 1 0.000510865 0.000326135 -0.000031788 16 1 -0.000013410 0.000027888 0.000144189 17 6 -0.000026834 0.000317954 0.000665101 18 1 0.000048489 0.000090267 0.000113595 19 1 0.000031469 -0.000048854 -0.000039347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083473 RMS 0.000332026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001283905 RMS 0.000344563 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06755 0.00532 0.00806 0.00893 0.01114 Eigenvalues --- 0.01637 0.01678 0.01963 0.02268 0.02284 Eigenvalues --- 0.02482 0.02728 0.02810 0.03039 0.03228 Eigenvalues --- 0.03688 0.06311 0.07901 0.08001 0.08568 Eigenvalues --- 0.09593 0.10291 0.10816 0.10943 0.11157 Eigenvalues --- 0.11271 0.13844 0.14844 0.15029 0.16500 Eigenvalues --- 0.19512 0.22430 0.24645 0.26264 0.26382 Eigenvalues --- 0.26792 0.27149 0.27486 0.28005 0.28065 Eigenvalues --- 0.29879 0.40626 0.41586 0.43268 0.46172 Eigenvalues --- 0.49315 0.58689 0.63740 0.66370 0.70517 Eigenvalues --- 0.83789 Eigenvectors required to have negative eigenvalues: R15 D19 D27 D30 D17 1 -0.66216 -0.29623 0.26512 0.24041 -0.23515 R14 R7 R16 A21 D18 1 0.19822 0.15692 -0.14988 -0.14502 0.13737 RFO step: Lambda0=1.380434458D-05 Lambda=-5.81749520D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01170953 RMS(Int)= 0.00010073 Iteration 2 RMS(Cart)= 0.00022521 RMS(Int)= 0.00001687 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55785 0.00005 0.00000 0.00084 0.00084 2.55869 R2 2.73871 -0.00012 0.00000 -0.00113 -0.00113 2.73758 R3 2.06002 -0.00002 0.00000 -0.00002 -0.00002 2.06001 R4 2.76166 0.00001 0.00000 -0.00146 -0.00146 2.76020 R5 2.05908 0.00001 0.00000 -0.00006 -0.00006 2.05902 R6 2.76175 -0.00011 0.00000 -0.00188 -0.00189 2.75987 R7 2.59385 0.00022 0.00000 0.00290 0.00290 2.59675 R8 2.76023 -0.00007 0.00000 -0.00180 -0.00180 2.75843 R9 2.58182 0.00117 0.00000 0.00403 0.00403 2.58584 R10 2.55697 0.00011 0.00000 0.00088 0.00088 2.55786 R11 2.06055 -0.00001 0.00000 -0.00005 -0.00005 2.06050 R12 2.05570 -0.00001 0.00000 -0.00003 -0.00003 2.05568 R13 2.69327 0.00011 0.00000 0.00116 0.00116 2.69443 R14 2.74019 0.00035 0.00000 0.00339 0.00339 2.74359 R15 3.99136 0.00088 0.00000 -0.01397 -0.01398 3.97739 R16 4.07527 0.00040 0.00000 0.00418 0.00417 4.07944 R17 2.04559 0.00031 0.00000 0.00140 0.00140 2.04699 R18 2.04987 0.00002 0.00000 -0.00039 -0.00036 2.04951 R19 2.04789 0.00009 0.00000 0.00007 0.00007 2.04796 R20 2.04573 0.00003 0.00000 0.00019 0.00019 2.04592 A1 2.10863 -0.00004 0.00000 0.00002 0.00001 2.10864 A2 2.12130 0.00003 0.00000 -0.00032 -0.00031 2.12098 A3 2.05326 0.00001 0.00000 0.00029 0.00029 2.05355 A4 2.12362 -0.00010 0.00000 -0.00127 -0.00128 2.12234 A5 2.11747 0.00009 0.00000 0.00071 0.00072 2.11819 A6 2.04210 0.00001 0.00000 0.00056 0.00056 2.04266 A7 2.05037 0.00023 0.00000 0.00167 0.00165 2.05201 A8 2.10045 0.00025 0.00000 0.00190 0.00191 2.10236 A9 2.12554 -0.00046 0.00000 -0.00356 -0.00355 2.12199 A10 2.06079 -0.00019 0.00000 0.00002 0.00000 2.06079 A11 2.11483 0.00019 0.00000 -0.00234 -0.00233 2.11250 A12 2.10064 0.00002 0.00000 0.00261 0.00262 2.10325 A13 2.12418 0.00008 0.00000 -0.00038 -0.00039 2.12379 A14 2.04066 -0.00005 0.00000 0.00070 0.00070 2.04137 A15 2.11829 -0.00003 0.00000 -0.00031 -0.00031 2.11798 A16 2.09808 0.00004 0.00000 0.00022 0.00021 2.09830 A17 2.05728 -0.00002 0.00000 0.00026 0.00026 2.05754 A18 2.12781 -0.00001 0.00000 -0.00048 -0.00048 2.12733 A19 2.11529 0.00128 0.00000 0.00100 0.00100 2.11629 A20 2.00178 0.00082 0.00000 -0.01272 -0.01269 1.98909 A21 2.28071 -0.00019 0.00000 -0.00372 -0.00372 2.27699 A22 1.70992 0.00106 0.00000 -0.00465 -0.00465 1.70527 A23 2.13884 -0.00049 0.00000 -0.00542 -0.00543 2.13341 A24 2.16285 0.00001 0.00000 0.00090 0.00088 2.16373 A25 1.73998 -0.00057 0.00000 0.00907 0.00907 1.74905 A26 1.97539 0.00044 0.00000 0.00322 0.00319 1.97859 A27 2.14507 -0.00007 0.00000 -0.00164 -0.00165 2.14342 A28 2.11962 -0.00004 0.00000 -0.00158 -0.00159 2.11803 A29 1.96237 0.00008 0.00000 0.00055 0.00054 1.96290 D1 -0.01191 0.00004 0.00000 -0.00253 -0.00252 -0.01443 D2 3.13234 0.00011 0.00000 -0.00362 -0.00362 3.12872 D3 3.13351 -0.00003 0.00000 -0.00110 -0.00110 3.13241 D4 -0.00542 0.00004 0.00000 -0.00220 -0.00220 -0.00762 D5 0.00627 -0.00009 0.00000 -0.00372 -0.00372 0.00255 D6 -3.12899 -0.00006 0.00000 -0.00261 -0.00261 -3.13160 D7 -3.13900 -0.00003 0.00000 -0.00509 -0.00509 3.13909 D8 0.00892 0.00000 0.00000 -0.00398 -0.00397 0.00494 D9 -0.00940 0.00015 0.00000 0.01039 0.01039 0.00100 D10 3.00905 0.00035 0.00000 0.01023 0.01023 3.01928 D11 3.12964 0.00008 0.00000 0.01145 0.01145 3.14109 D12 -0.13510 0.00027 0.00000 0.01129 0.01129 -0.12381 D13 0.03499 -0.00028 0.00000 -0.01203 -0.01203 0.02296 D14 3.05076 -0.00010 0.00000 -0.00919 -0.00920 3.04156 D15 -2.98157 -0.00053 0.00000 -0.01228 -0.01228 -2.99385 D16 0.03420 -0.00035 0.00000 -0.00945 -0.00945 0.02475 D17 2.80475 -0.00023 0.00000 -0.00575 -0.00575 2.79900 D18 0.04374 -0.00014 0.00000 0.00286 0.00286 0.04660 D19 -0.46540 0.00003 0.00000 -0.00552 -0.00553 -0.47093 D20 3.05677 0.00011 0.00000 0.00309 0.00309 3.05986 D21 -0.04195 0.00024 0.00000 0.00645 0.00645 -0.03550 D22 3.11106 0.00014 0.00000 0.00561 0.00561 3.11666 D23 -3.05879 0.00004 0.00000 0.00401 0.00400 -3.05479 D24 0.09422 -0.00006 0.00000 0.00317 0.00316 0.09738 D25 -1.03166 -0.00079 0.00000 -0.00367 -0.00367 -1.03533 D26 -2.89780 -0.00068 0.00000 -0.00972 -0.00972 -2.90752 D27 0.37036 -0.00032 0.00000 0.00342 0.00342 0.37378 D28 1.98126 -0.00061 0.00000 -0.00097 -0.00097 1.98029 D29 0.11512 -0.00050 0.00000 -0.00702 -0.00702 0.10811 D30 -2.89990 -0.00015 0.00000 0.00612 0.00612 -2.89378 D31 0.02134 -0.00005 0.00000 0.00159 0.00159 0.02293 D32 -3.12684 -0.00008 0.00000 0.00043 0.00043 -3.12641 D33 -3.13217 0.00006 0.00000 0.00248 0.00247 -3.12970 D34 0.00283 0.00003 0.00000 0.00132 0.00132 0.00415 D35 -1.74690 -0.00003 0.00000 -0.02494 -0.02503 -1.77193 D36 -2.31605 -0.00016 0.00000 -0.02012 -0.02002 -2.33607 D37 0.65743 0.00046 0.00000 0.03106 0.03107 0.68850 D38 2.84086 0.00010 0.00000 0.02655 0.02653 2.86739 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.040497 0.001800 NO RMS Displacement 0.011646 0.001200 NO Predicted change in Energy=-2.231120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762551 -0.014880 -0.013876 2 6 0 -0.308775 -0.295398 0.765159 3 6 0 -1.274863 0.734775 1.137804 4 6 0 -1.046815 2.087924 0.637882 5 6 0 0.110255 2.316642 -0.222112 6 6 0 0.979585 1.323809 -0.523230 7 1 0 1.487378 -0.782899 -0.284266 8 1 0 -0.487078 -1.301600 1.143262 9 1 0 0.249779 3.328194 -0.604475 10 1 0 1.850530 1.493830 -1.152430 11 8 0 -3.561824 -0.326176 -0.907857 12 8 0 -3.592375 2.167871 -0.129169 13 16 0 -3.840718 0.742708 -0.006360 14 6 0 -1.965349 3.080781 0.845162 15 1 0 -1.927181 4.023507 0.313022 16 1 0 -2.713983 3.059675 1.629610 17 6 0 -2.427158 0.399576 1.807227 18 1 0 -3.010768 1.119773 2.368651 19 1 0 -2.626021 -0.620533 2.110487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354003 0.000000 3 C 2.457520 1.460633 0.000000 4 C 2.849628 2.498225 1.460459 0.000000 5 C 2.429989 2.823658 2.504043 1.459697 0.000000 6 C 1.448666 2.437550 2.861561 2.457306 1.353560 7 H 1.090109 2.136613 3.457686 3.938796 3.392268 8 H 2.134524 1.089585 2.183451 3.472404 3.913149 9 H 3.433349 3.913860 3.476477 2.182402 1.090369 10 H 2.180874 3.397217 3.948344 3.457279 2.138005 11 O 4.426774 3.658177 3.246619 3.813457 4.575904 12 O 4.872687 4.201137 3.004970 2.659819 3.706784 13 S 4.665199 3.761320 2.809410 3.167104 4.258405 14 C 4.214558 3.761546 2.462956 1.368369 2.455833 15 H 4.863136 4.634287 3.452759 2.151061 2.711255 16 H 4.923436 4.217680 2.778147 2.169625 3.457932 17 C 3.696273 2.460985 1.374143 2.474517 3.772510 18 H 4.604542 3.445964 2.162538 2.791054 4.229106 19 H 4.045016 2.699121 2.146765 3.463841 4.642761 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438178 2.491057 0.000000 9 H 2.134661 4.305261 5.003253 0.000000 10 H 1.087817 2.463551 4.306860 2.495506 0.000000 11 O 4.847142 5.108023 3.822644 5.289118 5.715401 12 O 4.665892 5.876648 4.826923 4.041585 5.579123 13 S 4.882638 5.549173 4.092399 4.875925 5.853885 14 C 3.692165 5.303296 4.634588 2.658844 4.590176 15 H 4.054254 5.926003 5.578527 2.462603 4.776810 16 H 4.614152 6.006641 4.921012 3.721172 5.570134 17 C 4.229792 4.593059 2.664350 4.643178 5.315598 18 H 4.932294 5.558007 3.705892 4.934345 6.014162 19 H 4.870044 4.762485 2.444269 5.588711 5.929306 11 12 13 14 15 11 O 0.000000 12 O 2.612960 0.000000 13 S 1.425830 1.451843 0.000000 14 C 4.150802 2.104742 3.115876 0.000000 15 H 4.804409 2.532151 3.811466 1.083219 0.000000 16 H 4.315270 2.158747 3.051928 1.084554 1.811473 17 C 3.030819 2.869534 2.324863 2.885775 3.951646 18 H 3.623525 2.770538 2.543948 2.694340 3.719065 19 H 3.173764 3.704740 2.795524 3.967022 5.028556 16 17 18 19 16 H 0.000000 17 C 2.681406 0.000000 18 H 2.097017 1.083734 0.000000 19 H 3.712535 1.082653 1.800929 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517226 -1.166867 -0.228863 2 6 0 1.430480 -1.399122 0.544678 3 6 0 0.489208 -0.334289 0.881705 4 6 0 0.759588 0.999612 0.352044 5 6 0 1.931469 1.175801 -0.500229 6 6 0 2.776299 0.152654 -0.767729 7 1 0 3.223472 -1.960670 -0.472650 8 1 0 1.220635 -2.390619 0.944796 9 1 0 2.102741 2.173597 -0.905166 10 1 0 3.658142 0.283577 -1.391072 11 8 0 -1.804450 -1.381961 -1.163301 12 8 0 -1.774623 1.130167 -0.445052 13 16 0 -2.063311 -0.284307 -0.290870 14 6 0 -0.133440 2.021843 0.525189 15 1 0 -0.063797 2.949981 -0.028952 16 1 0 -0.890562 2.040177 1.301518 17 6 0 -0.678825 -0.621645 1.546081 18 1 0 -1.248283 0.127591 2.083523 19 1 0 -0.908817 -1.628299 1.871486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6569137 0.8115083 0.6897618 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1005432703 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001522 0.000368 0.002549 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540651775344E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003876 0.000003373 0.000005115 2 6 -0.000019676 0.000015707 0.000012114 3 6 0.000144595 0.000045841 -0.000076941 4 6 -0.000041695 0.000054667 0.000007086 5 6 -0.000000810 -0.000002637 0.000003654 6 6 -0.000010722 0.000004872 -0.000003486 7 1 -0.000001219 -0.000004282 -0.000004060 8 1 -0.000006799 -0.000006824 -0.000010780 9 1 0.000002104 0.000003981 0.000003008 10 1 0.000007144 0.000002953 0.000006438 11 8 -0.000021762 -0.000046332 -0.000084624 12 8 0.000107150 -0.000111565 -0.000089305 13 16 -0.000171283 0.000084551 0.000005925 14 6 0.000034077 -0.000030332 0.000082807 15 1 -0.000005245 -0.000013865 -0.000033119 16 1 -0.000006312 0.000037335 0.000026154 17 6 -0.000048104 -0.000025184 0.000063177 18 1 0.000016317 0.000022352 0.000056843 19 1 0.000018361 -0.000034611 0.000029994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171283 RMS 0.000049389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000411428 RMS 0.000088989 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06465 0.00313 0.00739 0.00888 0.01107 Eigenvalues --- 0.01594 0.01678 0.01976 0.02270 0.02280 Eigenvalues --- 0.02491 0.02732 0.02834 0.03039 0.03201 Eigenvalues --- 0.03659 0.06290 0.07776 0.07931 0.08547 Eigenvalues --- 0.09593 0.10290 0.10815 0.10943 0.11157 Eigenvalues --- 0.11271 0.13847 0.14844 0.15031 0.16499 Eigenvalues --- 0.19484 0.22649 0.24753 0.26264 0.26381 Eigenvalues --- 0.26794 0.27150 0.27487 0.28017 0.28066 Eigenvalues --- 0.29881 0.40631 0.41597 0.43290 0.46177 Eigenvalues --- 0.49361 0.58835 0.63740 0.66364 0.70526 Eigenvalues --- 0.84153 Eigenvectors required to have negative eigenvalues: R15 D19 D27 D30 D17 1 -0.66452 -0.28421 0.25464 0.23672 -0.22714 R14 R7 R16 A21 D18 1 0.19723 0.15396 -0.14859 -0.14544 0.13750 RFO step: Lambda0=9.352082934D-07 Lambda=-7.32799945D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752333 RMS(Int)= 0.00004316 Iteration 2 RMS(Cart)= 0.00007322 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 -0.00001 0.00000 0.00012 0.00012 2.55881 R2 2.73758 -0.00002 0.00000 -0.00018 -0.00018 2.73740 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06002 R4 2.76020 -0.00002 0.00000 -0.00020 -0.00020 2.76000 R5 2.05902 0.00000 0.00000 0.00006 0.00006 2.05907 R6 2.75987 0.00001 0.00000 -0.00064 -0.00064 2.75922 R7 2.59675 0.00009 0.00000 0.00070 0.00070 2.59745 R8 2.75843 0.00000 0.00000 -0.00019 -0.00019 2.75824 R9 2.58584 -0.00003 0.00000 0.00048 0.00048 2.58632 R10 2.55786 -0.00001 0.00000 0.00011 0.00011 2.55796 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 R13 2.69443 0.00008 0.00000 0.00020 0.00020 2.69463 R14 2.74359 -0.00001 0.00000 0.00014 0.00014 2.74373 R15 3.97739 0.00014 0.00000 -0.00930 -0.00930 3.96809 R16 4.07944 0.00004 0.00000 0.00154 0.00154 4.08098 R17 2.04699 0.00000 0.00000 0.00020 0.00020 2.04719 R18 2.04951 0.00001 0.00000 -0.00011 -0.00010 2.04941 R19 2.04796 0.00004 0.00000 0.00000 0.00000 2.04796 R20 2.04592 0.00004 0.00000 0.00022 0.00022 2.04614 A1 2.10864 -0.00001 0.00000 -0.00006 -0.00006 2.10858 A2 2.12098 0.00000 0.00000 -0.00005 -0.00005 2.12093 A3 2.05355 0.00001 0.00000 0.00010 0.00010 2.05366 A4 2.12234 0.00001 0.00000 0.00002 0.00001 2.12235 A5 2.11819 -0.00001 0.00000 -0.00012 -0.00011 2.11807 A6 2.04266 -0.00001 0.00000 0.00010 0.00010 2.04276 A7 2.05201 0.00000 0.00000 0.00004 0.00003 2.05205 A8 2.10236 -0.00006 0.00000 -0.00037 -0.00037 2.10199 A9 2.12199 0.00007 0.00000 0.00029 0.00029 2.12228 A10 2.06079 -0.00003 0.00000 0.00019 0.00019 2.06098 A11 2.11250 0.00018 0.00000 -0.00007 -0.00006 2.11243 A12 2.10325 -0.00015 0.00000 -0.00027 -0.00027 2.10298 A13 2.12379 0.00002 0.00000 -0.00003 -0.00003 2.12376 A14 2.04137 -0.00001 0.00000 0.00009 0.00009 2.04145 A15 2.11798 -0.00001 0.00000 -0.00007 -0.00006 2.11791 A16 2.09830 -0.00001 0.00000 -0.00010 -0.00010 2.09820 A17 2.05754 0.00000 0.00000 0.00010 0.00010 2.05764 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.11629 0.00041 0.00000 0.00367 0.00366 2.11995 A20 1.98909 0.00027 0.00000 -0.00377 -0.00375 1.98534 A21 2.27699 -0.00004 0.00000 0.00018 0.00018 2.27717 A22 1.70527 0.00034 0.00000 -0.00111 -0.00111 1.70416 A23 2.13341 -0.00009 0.00000 -0.00088 -0.00088 2.13254 A24 2.16373 0.00000 0.00000 0.00084 0.00084 2.16456 A25 1.74905 -0.00026 0.00000 -0.00278 -0.00278 1.74626 A26 1.97859 0.00008 0.00000 -0.00004 -0.00004 1.97855 A27 2.14342 -0.00002 0.00000 -0.00065 -0.00065 2.14277 A28 2.11803 -0.00002 0.00000 -0.00044 -0.00044 2.11759 A29 1.96290 0.00001 0.00000 0.00016 0.00016 1.96307 D1 -0.01443 0.00001 0.00000 -0.00096 -0.00096 -0.01539 D2 3.12872 0.00003 0.00000 -0.00126 -0.00126 3.12746 D3 3.13241 0.00000 0.00000 -0.00041 -0.00041 3.13200 D4 -0.00762 0.00001 0.00000 -0.00072 -0.00072 -0.00834 D5 0.00255 -0.00002 0.00000 -0.00244 -0.00244 0.00011 D6 -3.13160 -0.00002 0.00000 -0.00257 -0.00257 -3.13417 D7 3.13909 0.00000 0.00000 -0.00297 -0.00297 3.13612 D8 0.00494 0.00000 0.00000 -0.00310 -0.00310 0.00185 D9 0.00100 0.00002 0.00000 0.00515 0.00515 0.00614 D10 3.01928 0.00007 0.00000 0.00482 0.00482 3.02410 D11 3.14109 0.00001 0.00000 0.00544 0.00544 -3.13665 D12 -0.12381 0.00006 0.00000 0.00512 0.00512 -0.11869 D13 0.02296 -0.00005 0.00000 -0.00596 -0.00596 0.01700 D14 3.04156 -0.00003 0.00000 -0.00730 -0.00730 3.03426 D15 -2.99385 -0.00009 0.00000 -0.00558 -0.00558 -2.99944 D16 0.02475 -0.00007 0.00000 -0.00692 -0.00692 0.01783 D17 2.79900 -0.00007 0.00000 -0.00160 -0.00160 2.79740 D18 0.04660 0.00000 0.00000 0.00129 0.00129 0.04790 D19 -0.47093 -0.00002 0.00000 -0.00196 -0.00196 -0.47289 D20 3.05986 0.00005 0.00000 0.00094 0.00094 3.06080 D21 -0.03550 0.00004 0.00000 0.00286 0.00286 -0.03264 D22 3.11666 0.00003 0.00000 0.00343 0.00343 3.12009 D23 -3.05479 0.00000 0.00000 0.00418 0.00418 -3.05060 D24 0.09738 -0.00001 0.00000 0.00474 0.00474 0.10212 D25 -1.03533 -0.00020 0.00000 0.00069 0.00069 -1.03464 D26 -2.90752 -0.00009 0.00000 0.00519 0.00519 -2.90233 D27 0.37378 -0.00002 0.00000 0.00595 0.00595 0.37973 D28 1.98029 -0.00017 0.00000 -0.00065 -0.00065 1.97964 D29 0.10811 -0.00006 0.00000 0.00385 0.00385 0.11195 D30 -2.89378 0.00000 0.00000 0.00461 0.00461 -2.88917 D31 0.02293 -0.00001 0.00000 0.00140 0.00140 0.02433 D32 -3.12641 -0.00001 0.00000 0.00153 0.00153 -3.12488 D33 -3.12970 0.00000 0.00000 0.00081 0.00081 -3.12888 D34 0.00415 0.00000 0.00000 0.00094 0.00094 0.00509 D35 -1.77193 -0.00002 0.00000 -0.01895 -0.01898 -1.79091 D36 -2.33607 -0.00008 0.00000 -0.01726 -0.01723 -2.35330 D37 0.68850 0.00013 0.00000 0.01589 0.01588 0.70439 D38 2.86739 0.00006 0.00000 0.01381 0.01381 2.88120 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.037851 0.001800 NO RMS Displacement 0.007519 0.001200 NO Predicted change in Energy=-3.202375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762868 -0.013912 -0.015660 2 6 0 -0.310260 -0.295406 0.760644 3 6 0 -1.274260 0.735322 1.136730 4 6 0 -1.045903 2.088533 0.638110 5 6 0 0.113591 2.318865 -0.218008 6 6 0 0.983173 1.326261 -0.519407 7 1 0 1.486355 -0.782413 -0.288282 8 1 0 -0.491612 -1.303032 1.133555 9 1 0 0.255148 3.331460 -0.596850 10 1 0 1.856717 1.497755 -1.144589 11 8 0 -3.581854 -0.335454 -0.897369 12 8 0 -3.583558 2.164781 -0.137233 13 16 0 -3.844554 0.742915 -0.002160 14 6 0 -1.966958 3.080213 0.841461 15 1 0 -1.929721 4.021042 0.305688 16 1 0 -2.715946 3.061183 1.625552 17 6 0 -2.425768 0.399977 1.808192 18 1 0 -3.006312 1.119984 2.373023 19 1 0 -2.623975 -0.620492 2.111093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354065 0.000000 3 C 2.457488 1.460526 0.000000 4 C 2.849447 2.497869 1.460119 0.000000 5 C 2.429888 2.823441 2.503807 1.459595 0.000000 6 C 1.448572 2.437479 2.861469 2.457246 1.353617 7 H 1.090114 2.136644 3.457626 3.938638 3.392248 8 H 2.134537 1.089615 2.183446 3.472091 3.912944 9 H 3.433231 3.913647 3.476251 2.182368 1.090371 10 H 2.180854 3.397223 3.948257 3.457201 2.138051 11 O 4.444931 3.667961 3.257163 3.829420 4.600353 12 O 4.863425 4.192038 2.999865 2.654555 3.701240 13 S 4.669188 3.761810 2.811324 3.170659 4.265808 14 C 4.214288 3.761115 2.462829 1.368621 2.455771 15 H 4.861498 4.632641 3.451987 2.150867 2.710496 16 H 4.924625 4.219251 2.779754 2.170283 3.457748 17 C 3.696639 2.460953 1.374514 2.474740 3.773057 18 H 4.604155 3.445546 2.162496 2.791274 4.229013 19 H 4.044964 2.698643 2.146939 3.463930 4.643146 6 7 8 9 10 6 C 0.000000 7 H 2.180164 0.000000 8 H 3.438089 2.490988 0.000000 9 H 2.134676 4.305233 5.003046 0.000000 10 H 1.087815 2.463655 4.306855 2.495499 0.000000 11 O 4.872743 5.124207 3.822362 5.315934 5.744547 12 O 4.658777 5.866241 4.816716 4.038324 5.572816 13 S 4.890275 5.552214 4.088761 4.884852 5.863397 14 C 3.692098 5.302978 4.634091 2.658876 4.590105 15 H 4.053095 5.924150 5.576673 2.462469 4.775709 16 H 4.614573 6.007938 4.923016 3.720151 5.570209 17 C 4.230437 4.593251 2.663894 4.643827 5.316362 18 H 4.932007 5.557492 3.705536 4.934359 6.013764 19 H 4.870411 4.762146 2.443034 5.589297 5.929843 11 12 13 14 15 11 O 0.000000 12 O 2.613233 0.000000 13 S 1.425935 1.451918 0.000000 14 C 4.159110 2.099822 3.114486 0.000000 15 H 4.812062 2.525284 3.808867 1.083327 0.000000 16 H 4.318804 2.159559 3.049191 1.084501 1.811496 17 C 3.032730 2.870485 2.325496 2.885956 3.951669 18 H 3.625605 2.779603 2.546826 2.696004 3.721432 19 H 3.170114 3.705876 2.795448 3.967223 5.028451 16 17 18 19 16 H 0.000000 17 C 2.683203 0.000000 18 H 2.100304 1.083732 0.000000 19 H 3.714692 1.082771 1.801123 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514270 -1.174714 -0.233325 2 6 0 1.424952 -1.404803 0.537348 3 6 0 0.489857 -0.336259 0.879327 4 6 0 0.765537 0.997364 0.352642 5 6 0 1.940392 1.171810 -0.495710 6 6 0 2.781546 0.146013 -0.764929 7 1 0 3.216122 -1.971377 -0.480468 8 1 0 1.208351 -2.397454 0.931033 9 1 0 2.117436 2.170526 -0.895874 10 1 0 3.666396 0.275861 -1.384219 11 8 0 -1.829108 -1.381479 -1.155132 12 8 0 -1.760401 1.134455 -0.452036 13 16 0 -2.067119 -0.275135 -0.287580 14 6 0 -0.126085 2.021576 0.523298 15 1 0 -0.053940 2.948202 -0.033261 16 1 0 -0.883307 2.043873 1.299352 17 6 0 -0.678407 -0.620142 1.545554 18 1 0 -1.241910 0.130360 2.087483 19 1 0 -0.911537 -1.626717 1.869358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587969 0.8101299 0.6880184 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0405521366 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000021 -0.000473 0.002016 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540701374655E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004934 0.000018188 -0.000030642 2 6 -0.000014155 -0.000000783 0.000006809 3 6 -0.000022081 -0.000005306 -0.000001561 4 6 0.000118005 -0.000138836 -0.000024168 5 6 -0.000035381 0.000013645 0.000027213 6 6 0.000023693 -0.000035354 0.000013901 7 1 0.000003401 0.000003253 0.000006873 8 1 0.000017201 0.000009043 0.000025817 9 1 -0.000003140 -0.000003313 -0.000006231 10 1 -0.000011563 -0.000004225 -0.000013698 11 8 0.000049805 0.000024012 0.000070169 12 8 0.000006233 0.000215807 0.000095071 13 16 0.000097773 -0.000157271 0.000045055 14 6 -0.000214107 -0.000002030 -0.000141994 15 1 0.000047755 0.000038130 0.000050723 16 1 0.000016460 -0.000026638 0.000027646 17 6 -0.000064725 0.000040166 -0.000096641 18 1 -0.000009610 -0.000021168 -0.000038396 19 1 -0.000010499 0.000032680 -0.000015945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215807 RMS 0.000064092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408193 RMS 0.000101157 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05934 0.00465 0.00710 0.00886 0.01106 Eigenvalues --- 0.01535 0.01679 0.01914 0.02219 0.02278 Eigenvalues --- 0.02438 0.02730 0.02820 0.03037 0.03193 Eigenvalues --- 0.03649 0.06274 0.07705 0.07932 0.08546 Eigenvalues --- 0.09592 0.10290 0.10816 0.10943 0.11156 Eigenvalues --- 0.11271 0.13854 0.14844 0.15034 0.16500 Eigenvalues --- 0.19472 0.22912 0.24864 0.26264 0.26382 Eigenvalues --- 0.26799 0.27150 0.27489 0.28037 0.28071 Eigenvalues --- 0.29897 0.40644 0.41620 0.43327 0.46179 Eigenvalues --- 0.49423 0.59077 0.63740 0.66376 0.70539 Eigenvalues --- 0.84675 Eigenvectors required to have negative eigenvalues: R15 D19 D27 D30 D17 1 -0.68161 -0.27898 0.27223 0.25669 -0.22624 R14 R7 D18 A21 R16 1 0.19161 0.15055 0.14558 -0.14131 -0.13831 RFO step: Lambda0=2.633705697D-06 Lambda=-5.17467783D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394069 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55881 0.00002 0.00000 -0.00008 -0.00008 2.55873 R2 2.73740 0.00000 0.00000 0.00013 0.00013 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76000 -0.00001 0.00000 0.00012 0.00011 2.76011 R5 2.05907 0.00000 0.00000 -0.00003 -0.00003 2.05905 R6 2.75922 -0.00010 0.00000 0.00040 0.00040 2.75963 R7 2.59745 -0.00002 0.00000 -0.00044 -0.00044 2.59702 R8 2.75824 -0.00004 0.00000 0.00012 0.00012 2.75836 R9 2.58632 0.00009 0.00000 -0.00034 -0.00034 2.58598 R10 2.55796 0.00004 0.00000 -0.00007 -0.00007 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.69463 -0.00005 0.00000 -0.00012 -0.00012 2.69451 R14 2.74373 0.00011 0.00000 -0.00019 -0.00019 2.74354 R15 3.96809 -0.00022 0.00000 0.00589 0.00589 3.97398 R16 4.08098 -0.00003 0.00000 0.00022 0.00022 4.08120 R17 2.04719 0.00001 0.00000 -0.00009 -0.00009 2.04710 R18 2.04941 0.00002 0.00000 0.00006 0.00006 2.04947 R19 2.04796 -0.00003 0.00000 -0.00001 -0.00001 2.04794 R20 2.04614 -0.00003 0.00000 -0.00012 -0.00012 2.04602 A1 2.10858 0.00000 0.00000 0.00004 0.00004 2.10862 A2 2.12093 0.00000 0.00000 0.00003 0.00003 2.12096 A3 2.05366 0.00000 0.00000 -0.00006 -0.00006 2.05359 A4 2.12235 -0.00003 0.00000 -0.00002 -0.00002 2.12233 A5 2.11807 0.00002 0.00000 0.00008 0.00008 2.11815 A6 2.04276 0.00001 0.00000 -0.00005 -0.00005 2.04271 A7 2.05205 0.00002 0.00000 0.00001 0.00001 2.05206 A8 2.10199 0.00010 0.00000 0.00025 0.00025 2.10224 A9 2.12228 -0.00013 0.00000 -0.00021 -0.00021 2.12208 A10 2.06098 0.00004 0.00000 -0.00012 -0.00013 2.06086 A11 2.11243 -0.00022 0.00000 0.00002 0.00002 2.11245 A12 2.10298 0.00018 0.00000 0.00018 0.00018 2.10317 A13 2.12376 -0.00003 0.00000 0.00001 0.00001 2.12377 A14 2.04145 0.00002 0.00000 -0.00005 -0.00005 2.04141 A15 2.11791 0.00001 0.00000 0.00004 0.00004 2.11795 A16 2.09820 0.00000 0.00000 0.00007 0.00007 2.09827 A17 2.05764 0.00000 0.00000 -0.00007 -0.00007 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11995 -0.00041 0.00000 -0.00179 -0.00179 2.11816 A20 1.98534 -0.00028 0.00000 0.00168 0.00168 1.98702 A21 2.27717 0.00003 0.00000 -0.00002 -0.00002 2.27715 A22 1.70416 -0.00040 0.00000 0.00021 0.00021 1.70438 A23 2.13254 0.00006 0.00000 0.00037 0.00037 2.13291 A24 2.16456 0.00001 0.00000 -0.00040 -0.00040 2.16417 A25 1.74626 0.00033 0.00000 0.00193 0.00193 1.74820 A26 1.97855 -0.00006 0.00000 0.00005 0.00005 1.97860 A27 2.14277 0.00001 0.00000 0.00042 0.00042 2.14319 A28 2.11759 0.00001 0.00000 0.00027 0.00027 2.11786 A29 1.96307 -0.00001 0.00000 -0.00007 -0.00007 1.96300 D1 -0.01539 -0.00001 0.00000 0.00062 0.00063 -0.01476 D2 3.12746 -0.00003 0.00000 0.00089 0.00089 3.12835 D3 3.13200 0.00001 0.00000 0.00025 0.00025 3.13225 D4 -0.00834 -0.00001 0.00000 0.00051 0.00051 -0.00783 D5 0.00011 0.00002 0.00000 0.00142 0.00142 0.00153 D6 -3.13417 0.00002 0.00000 0.00150 0.00150 -3.13267 D7 3.13612 0.00001 0.00000 0.00178 0.00178 3.13791 D8 0.00185 0.00001 0.00000 0.00186 0.00186 0.00371 D9 0.00614 -0.00003 0.00000 -0.00301 -0.00301 0.00313 D10 3.02410 -0.00009 0.00000 -0.00261 -0.00261 3.02149 D11 -3.13665 -0.00002 0.00000 -0.00326 -0.00326 -3.13991 D12 -0.11869 -0.00008 0.00000 -0.00287 -0.00287 -0.12156 D13 0.01700 0.00006 0.00000 0.00337 0.00337 0.02037 D14 3.03426 0.00004 0.00000 0.00409 0.00409 3.03835 D15 -2.99944 0.00010 0.00000 0.00293 0.00293 -2.99650 D16 0.01783 0.00008 0.00000 0.00365 0.00365 0.02148 D17 2.79740 0.00005 0.00000 0.00120 0.00120 2.79860 D18 0.04790 0.00001 0.00000 -0.00075 -0.00075 0.04715 D19 -0.47289 0.00000 0.00000 0.00163 0.00163 -0.47126 D20 3.06080 -0.00004 0.00000 -0.00032 -0.00032 3.06048 D21 -0.03264 -0.00005 0.00000 -0.00150 -0.00150 -0.03414 D22 3.12009 -0.00004 0.00000 -0.00191 -0.00191 3.11818 D23 -3.05060 0.00000 0.00000 -0.00220 -0.00220 -3.05281 D24 0.10212 0.00001 0.00000 -0.00261 -0.00261 0.09951 D25 -1.03464 0.00022 0.00000 -0.00084 -0.00084 -1.03548 D26 -2.90233 0.00008 0.00000 -0.00349 -0.00349 -2.90582 D27 0.37973 0.00005 0.00000 -0.00376 -0.00376 0.37598 D28 1.97964 0.00019 0.00000 -0.00013 -0.00013 1.97952 D29 0.11195 0.00005 0.00000 -0.00277 -0.00277 0.10918 D30 -2.88917 0.00002 0.00000 -0.00304 -0.00304 -2.89221 D31 0.02433 0.00001 0.00000 -0.00093 -0.00093 0.02340 D32 -3.12488 0.00001 0.00000 -0.00101 -0.00101 -3.12589 D33 -3.12888 0.00000 0.00000 -0.00050 -0.00050 -3.12939 D34 0.00509 -0.00001 0.00000 -0.00058 -0.00058 0.00451 D35 -1.79091 0.00005 0.00000 0.00942 0.00941 -1.78150 D36 -2.35330 0.00010 0.00000 0.00877 0.00877 -2.34452 D37 0.70439 -0.00007 0.00000 -0.00727 -0.00727 0.69712 D38 2.88120 -0.00004 0.00000 -0.00625 -0.00625 2.87495 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018825 0.001800 NO RMS Displacement 0.003943 0.001200 NO Predicted change in Energy=-1.270410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762688 -0.014398 -0.014757 2 6 0 -0.309387 -0.295382 0.763113 3 6 0 -1.274552 0.735029 1.137312 4 6 0 -1.046335 2.088276 0.638103 5 6 0 0.111835 2.317752 -0.220143 6 6 0 0.981178 1.324994 -0.521554 7 1 0 1.486925 -0.782614 -0.286183 8 1 0 -0.488959 -1.302203 1.139004 9 1 0 0.252300 3.329799 -0.600854 10 1 0 1.853211 1.495663 -1.149071 11 8 0 -3.571892 -0.331134 -0.902798 12 8 0 -3.587893 2.166196 -0.133871 13 16 0 -3.842892 0.742784 -0.004816 14 6 0 -1.965973 3.080556 0.843719 15 1 0 -1.927789 4.022685 0.310402 16 1 0 -2.715065 3.060162 1.627719 17 6 0 -2.426420 0.399829 1.807754 18 1 0 -3.008806 1.119996 2.370465 19 1 0 -2.625006 -0.620411 2.110944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849567 2.498108 1.460332 0.000000 5 C 2.429963 2.823595 2.503950 1.459659 0.000000 6 C 1.448638 2.437528 2.861505 2.457277 1.353578 7 H 1.090113 2.136622 3.457648 3.938746 3.392271 8 H 2.134532 1.089600 2.183454 3.472307 3.913095 9 H 3.433317 3.913801 3.476396 2.182395 1.090372 10 H 2.180869 3.397222 3.948292 3.457246 2.138019 11 O 4.435936 3.663397 3.252157 3.821827 4.588296 12 O 4.867929 4.196730 3.002614 2.657354 3.703836 13 S 4.667418 3.762069 2.810852 3.169294 4.262248 14 C 4.214418 3.761347 2.462876 1.368442 2.455801 15 H 4.862350 4.633560 3.452417 2.150881 2.710783 16 H 4.923964 4.218354 2.778817 2.169922 3.457909 17 C 3.696423 2.460980 1.374282 2.474585 3.772736 18 H 4.604379 3.445829 2.162522 2.791046 4.228980 19 H 4.045037 2.698960 2.146835 3.463877 4.642959 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438156 2.491034 0.000000 9 H 2.134665 4.305259 5.003201 0.000000 10 H 1.087818 2.463592 4.306867 2.495499 0.000000 11 O 4.859892 5.116217 3.823141 5.302646 5.729710 12 O 4.662009 5.871324 4.822177 4.039694 5.575469 13 S 4.886474 5.550942 4.091352 4.880421 5.858475 14 C 3.692109 5.303137 4.634365 2.658881 4.590127 15 H 4.053613 5.925123 5.577746 2.462370 4.776177 16 H 4.614368 6.007218 4.921851 3.720819 5.570221 17 C 4.230050 4.593148 2.664187 4.643453 5.315910 18 H 4.932116 5.557814 3.705830 4.934246 6.013940 19 H 4.870236 4.762405 2.443809 5.588998 5.929577 11 12 13 14 15 11 O 0.000000 12 O 2.613075 0.000000 13 S 1.425873 1.451820 0.000000 14 C 4.155590 2.102941 3.115769 0.000000 15 H 4.809436 2.529797 3.811133 1.083278 0.000000 16 H 4.317240 2.159677 3.050804 1.084532 1.811512 17 C 3.032080 2.870362 2.325816 2.885771 3.951681 18 H 3.624513 2.775171 2.545574 2.694857 3.719955 19 H 3.172210 3.705607 2.796066 3.967032 5.028559 16 17 18 19 16 H 0.000000 17 C 2.681996 0.000000 18 H 2.098142 1.083724 0.000000 19 H 3.713251 1.082705 1.801019 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515659 -1.170946 -0.231171 2 6 0 1.427869 -1.401942 0.541314 3 6 0 0.489680 -0.335191 0.880664 4 6 0 0.762739 0.998567 0.352366 5 6 0 1.935887 1.173668 -0.498320 6 6 0 2.778664 0.149071 -0.766836 7 1 0 3.219704 -1.966211 -0.476567 8 1 0 1.214894 -2.393872 0.938739 9 1 0 2.109978 2.171847 -0.901113 10 1 0 3.661721 0.279244 -1.388617 11 8 0 -1.817051 -1.382034 -1.158855 12 8 0 -1.767388 1.132272 -0.448954 13 16 0 -2.065492 -0.279618 -0.289332 14 6 0 -0.129342 2.021878 0.524581 15 1 0 -0.057980 2.949546 -0.030244 16 1 0 -0.886696 2.042004 1.300610 17 6 0 -0.678359 -0.620590 1.546157 18 1 0 -1.245020 0.129445 2.085419 19 1 0 -0.909990 -1.627102 1.871013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575715 0.8107468 0.6888616 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0627001313 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000074 0.000199 -0.000981 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824995659E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001183 0.000001780 -0.000002305 2 6 -0.000002426 0.000001861 0.000002300 3 6 0.000005820 0.000003871 -0.000005343 4 6 0.000007020 -0.000011767 -0.000005355 5 6 -0.000002730 0.000002184 0.000003285 6 6 0.000001182 -0.000003445 0.000000049 7 1 0.000000075 0.000000000 0.000000000 8 1 0.000000755 0.000000199 0.000000966 9 1 0.000000094 0.000000095 0.000000161 10 1 -0.000000105 -0.000000079 -0.000000106 11 8 0.000001282 -0.000001537 -0.000001345 12 8 0.000007548 0.000011949 -0.000002937 13 16 -0.000006857 -0.000011982 0.000000377 14 6 -0.000007756 0.000003627 -0.000000456 15 1 -0.000000356 0.000001825 0.000000180 16 1 0.000000354 0.000001780 0.000006278 17 6 -0.000009129 -0.000000479 -0.000001010 18 1 0.000002316 0.000001006 0.000003214 19 1 0.000001730 -0.000000889 0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011982 RMS 0.000004168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014148 RMS 0.000002683 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05504 0.00529 0.00648 0.00886 0.01102 Eigenvalues --- 0.01632 0.01680 0.01913 0.02196 0.02278 Eigenvalues --- 0.02420 0.02728 0.02797 0.03036 0.03182 Eigenvalues --- 0.03629 0.06283 0.07670 0.07935 0.08545 Eigenvalues --- 0.09595 0.10289 0.10816 0.10943 0.11157 Eigenvalues --- 0.11271 0.13860 0.14845 0.15034 0.16500 Eigenvalues --- 0.19464 0.23007 0.24930 0.26264 0.26382 Eigenvalues --- 0.26801 0.27149 0.27490 0.28044 0.28075 Eigenvalues --- 0.29910 0.40649 0.41630 0.43345 0.46186 Eigenvalues --- 0.49480 0.59217 0.63740 0.66379 0.70546 Eigenvalues --- 0.84999 Eigenvectors required to have negative eigenvalues: R15 D27 D19 D30 D17 1 -0.69019 0.27693 -0.27429 0.25977 -0.22201 R14 R7 D18 A21 A20 1 0.18409 0.14603 0.14338 -0.13843 -0.12978 RFO step: Lambda0=1.407015195D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59702 0.00001 0.00000 -0.00001 -0.00001 2.59701 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00001 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R14 2.74354 0.00001 0.00000 0.00001 0.00001 2.74355 R15 3.97398 0.00000 0.00000 0.00016 0.00016 3.97414 R16 4.08120 0.00001 0.00000 0.00027 0.00027 4.08147 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06086 A11 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11245 A12 2.10317 0.00000 0.00000 0.00001 0.00001 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11816 0.00001 0.00000 0.00001 0.00001 2.11817 A20 1.98702 0.00000 0.00000 -0.00003 -0.00003 1.98699 A21 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A22 1.70438 0.00000 0.00000 -0.00008 -0.00008 1.70430 A23 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A24 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A25 1.74820 0.00000 0.00000 0.00000 0.00000 1.74820 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A28 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A29 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 D1 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D2 3.12835 0.00000 0.00000 0.00005 0.00005 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00783 0.00000 0.00000 0.00003 0.00003 -0.00780 D5 0.00153 0.00000 0.00000 0.00002 0.00002 0.00155 D6 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13266 D7 3.13791 0.00000 0.00000 0.00004 0.00004 3.13795 D8 0.00371 0.00000 0.00000 0.00003 0.00003 0.00374 D9 0.00313 0.00000 0.00000 -0.00007 -0.00007 0.00306 D10 3.02149 0.00000 0.00000 -0.00003 -0.00003 3.02146 D11 -3.13991 0.00000 0.00000 -0.00008 -0.00008 -3.14000 D12 -0.12156 0.00000 0.00000 -0.00004 -0.00004 -0.12160 D13 0.02037 0.00000 0.00000 0.00005 0.00005 0.02041 D14 3.03835 0.00000 0.00000 0.00008 0.00008 3.03843 D15 -2.99650 0.00000 0.00000 0.00001 0.00001 -2.99650 D16 0.02148 0.00000 0.00000 0.00004 0.00004 0.02153 D17 2.79860 0.00000 0.00000 0.00002 0.00002 2.79862 D18 0.04715 0.00000 0.00000 0.00000 0.00000 0.04715 D19 -0.47126 0.00000 0.00000 0.00006 0.00006 -0.47120 D20 3.06048 0.00000 0.00000 0.00004 0.00004 3.06052 D21 -0.03414 0.00000 0.00000 0.00001 0.00001 -0.03413 D22 3.11818 0.00000 0.00000 -0.00001 -0.00001 3.11817 D23 -3.05281 0.00000 0.00000 -0.00003 -0.00003 -3.05284 D24 0.09951 0.00000 0.00000 -0.00004 -0.00004 0.09947 D25 -1.03548 -0.00001 0.00000 -0.00011 -0.00011 -1.03559 D26 -2.90582 0.00000 0.00000 -0.00006 -0.00006 -2.90588 D27 0.37598 0.00000 0.00000 -0.00008 -0.00008 0.37589 D28 1.97952 0.00000 0.00000 -0.00007 -0.00007 1.97945 D29 0.10918 0.00000 0.00000 -0.00002 -0.00002 0.10916 D30 -2.89221 0.00000 0.00000 -0.00004 -0.00004 -2.89225 D31 0.02340 0.00000 0.00000 -0.00004 -0.00004 0.02336 D32 -3.12589 0.00000 0.00000 -0.00003 -0.00003 -3.12592 D33 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12941 D34 0.00451 0.00000 0.00000 -0.00001 -0.00001 0.00449 D35 -1.78150 0.00000 0.00000 -0.00003 -0.00003 -1.78153 D36 -2.34452 0.00000 0.00000 0.00002 0.00002 -2.34450 D37 0.69712 0.00000 0.00000 0.00012 0.00012 0.69724 D38 2.87495 0.00000 0.00000 0.00011 0.00011 2.87506 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.230912D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4518 -DE/DX = 0.0 ! ! R15 R(12,14) 2.1029 -DE/DX = 0.0 ! ! R16 R(12,16) 2.1597 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4492 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0785 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0347 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5025 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(13,12,14) 121.3615 -DE/DX = 0.0 ! ! A20 A(13,12,16) 113.8481 -DE/DX = 0.0 ! ! A21 A(11,13,12) 130.4711 -DE/DX = 0.0 ! ! A22 A(4,14,12) 97.6536 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.2066 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9977 -DE/DX = 0.0 ! ! A25 A(12,14,15) 100.1642 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3654 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7958 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3445 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4713 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8458 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4646 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4484 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0877 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4887 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7889 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2126 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1795 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 173.1185 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9038 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -6.9649 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1668 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 174.0846 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -171.6869 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 1.2309 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) 160.348 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) 2.7014 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) -27.0011 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) 175.3524 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9559 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.6585 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -174.9129 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 5.7015 -DE/DX = 0.0 ! ! D25 D(3,4,14,12) -59.3287 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -166.4911 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 21.5418 -DE/DX = 0.0 ! ! D28 D(5,4,14,12) 113.418 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) 6.2556 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -165.7114 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3406 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.1004 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.3007 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2583 -DE/DX = 0.0 ! ! D35 D(14,12,13,11) -102.0723 -DE/DX = 0.0 ! ! D36 D(16,12,13,11) -134.3312 -DE/DX = 0.0 ! ! D37 D(13,12,14,4) 39.942 -DE/DX = 0.0 ! ! D38 D(13,12,14,15) 164.7223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762688 -0.014398 -0.014757 2 6 0 -0.309387 -0.295382 0.763113 3 6 0 -1.274552 0.735029 1.137312 4 6 0 -1.046335 2.088276 0.638103 5 6 0 0.111835 2.317752 -0.220143 6 6 0 0.981178 1.324994 -0.521554 7 1 0 1.486925 -0.782614 -0.286183 8 1 0 -0.488959 -1.302203 1.139004 9 1 0 0.252300 3.329799 -0.600854 10 1 0 1.853211 1.495663 -1.149071 11 8 0 -3.571892 -0.331134 -0.902798 12 8 0 -3.587893 2.166196 -0.133871 13 16 0 -3.842892 0.742784 -0.004816 14 6 0 -1.965973 3.080556 0.843719 15 1 0 -1.927789 4.022685 0.310402 16 1 0 -2.715065 3.060162 1.627719 17 6 0 -2.426420 0.399829 1.807754 18 1 0 -3.008806 1.119996 2.370465 19 1 0 -2.625006 -0.620411 2.110944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849567 2.498108 1.460332 0.000000 5 C 2.429963 2.823595 2.503950 1.459659 0.000000 6 C 1.448638 2.437528 2.861505 2.457277 1.353578 7 H 1.090113 2.136622 3.457648 3.938746 3.392271 8 H 2.134532 1.089600 2.183454 3.472307 3.913095 9 H 3.433317 3.913801 3.476396 2.182395 1.090372 10 H 2.180869 3.397222 3.948292 3.457246 2.138019 11 O 4.435936 3.663397 3.252157 3.821827 4.588296 12 O 4.867929 4.196730 3.002614 2.657354 3.703836 13 S 4.667418 3.762069 2.810852 3.169294 4.262248 14 C 4.214418 3.761347 2.462876 1.368442 2.455801 15 H 4.862350 4.633560 3.452417 2.150881 2.710783 16 H 4.923964 4.218354 2.778817 2.169922 3.457909 17 C 3.696423 2.460980 1.374282 2.474585 3.772736 18 H 4.604379 3.445829 2.162522 2.791046 4.228980 19 H 4.045037 2.698960 2.146835 3.463877 4.642959 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438156 2.491034 0.000000 9 H 2.134665 4.305259 5.003201 0.000000 10 H 1.087818 2.463592 4.306867 2.495499 0.000000 11 O 4.859892 5.116217 3.823141 5.302646 5.729710 12 O 4.662009 5.871324 4.822177 4.039694 5.575469 13 S 4.886474 5.550942 4.091352 4.880421 5.858475 14 C 3.692109 5.303137 4.634365 2.658881 4.590127 15 H 4.053613 5.925123 5.577746 2.462370 4.776177 16 H 4.614368 6.007218 4.921851 3.720819 5.570221 17 C 4.230050 4.593148 2.664187 4.643453 5.315910 18 H 4.932116 5.557814 3.705830 4.934246 6.013940 19 H 4.870236 4.762405 2.443809 5.588998 5.929577 11 12 13 14 15 11 O 0.000000 12 O 2.613075 0.000000 13 S 1.425873 1.451820 0.000000 14 C 4.155590 2.102941 3.115769 0.000000 15 H 4.809436 2.529797 3.811133 1.083278 0.000000 16 H 4.317240 2.159677 3.050804 1.084532 1.811512 17 C 3.032080 2.870362 2.325816 2.885771 3.951681 18 H 3.624513 2.775171 2.545574 2.694857 3.719955 19 H 3.172210 3.705607 2.796066 3.967032 5.028559 16 17 18 19 16 H 0.000000 17 C 2.681996 0.000000 18 H 2.098142 1.083724 0.000000 19 H 3.713251 1.082705 1.801019 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515659 -1.170946 -0.231171 2 6 0 1.427869 -1.401942 0.541314 3 6 0 0.489680 -0.335191 0.880664 4 6 0 0.762739 0.998567 0.352366 5 6 0 1.935887 1.173668 -0.498320 6 6 0 2.778664 0.149071 -0.766836 7 1 0 3.219704 -1.966211 -0.476567 8 1 0 1.214894 -2.393872 0.938739 9 1 0 2.109978 2.171847 -0.901113 10 1 0 3.661721 0.279244 -1.388617 11 8 0 -1.817051 -1.382034 -1.158855 12 8 0 -1.767388 1.132272 -0.448954 13 16 0 -2.065492 -0.279618 -0.289332 14 6 0 -0.129342 2.021878 0.524581 15 1 0 -0.057980 2.949546 -0.030244 16 1 0 -0.886696 2.042004 1.300610 17 6 0 -0.678359 -0.620590 1.546157 18 1 0 -1.245020 0.129445 2.085419 19 1 0 -0.909990 -1.627102 1.871013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575715 0.8107468 0.6888616 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058295 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141916 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079281 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209054 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.621906 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645449 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808459 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101500 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529628 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826670 19 H 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826407 Mulliken charges: 1 1 C -0.058295 2 C -0.243018 3 C 0.191565 4 C -0.141916 5 C -0.079281 6 C -0.209054 7 H 0.142548 8 H 0.161785 9 H 0.143517 10 H 0.153603 11 O -0.621906 12 O -0.645449 13 S 1.191541 14 C -0.101500 15 H 0.147419 16 H 0.151145 17 C -0.529628 18 H 0.173330 19 H 0.173593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084252 2 C -0.081233 3 C 0.191565 4 C -0.141916 5 C 0.064236 6 C -0.055451 11 O -0.621906 12 O -0.645449 13 S 1.191541 14 C 0.197064 17 C -0.182704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3977 Z= 2.4957 Tot= 2.8931 N-N= 3.410627001313D+02 E-N=-6.107054603843D+02 KE=-3.438854464685D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|RS5215|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.7626882973,-0.0143984425,-0. 0147570648|C,-0.3093869445,-0.2953819405,0.7631129549|C,-1.2745519082, 0.7350289189,1.1373123133|C,-1.046334925,2.0882758738,0.6381031996|C,0 .1118352819,2.3177517975,-0.2201432403|C,0.9811777695,1.3249937579,-0. 5215535254|H,1.486924834,-0.7826139317,-0.2861829196|H,-0.4889593228,- 1.302203058,1.1390041013|H,0.2523002785,3.3297993887,-0.6008536726|H,1 .8532109939,1.4956626118,-1.1490707267|O,-3.5718918722,-0.3311340493,- 0.9027982307|O,-3.5878926393,2.1661959186,-0.1338708554|S,-3.842891805 5,0.7427843314,-0.004815942|C,-1.9659726999,3.0805563537,0.8437192576| H,-1.9277891575,4.0226853227,0.3104022051|H,-2.7150648968,3.0601622656 ,1.6277190435|C,-2.4264197695,0.3998289549,1.8077539701|H,-3.008806213 ,1.1199959228,2.3704651374|H,-2.6250059112,-0.6204107163,2.1109439948| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=2.261e-009|RMSF =4.168e-006|Dipole=0.1652518,0.531502,0.9928735|PG=C01 [X(C8H8O2S1)]|| @ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:10:45 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7626882973,-0.0143984425,-0.0147570648 C,0,-0.3093869445,-0.2953819405,0.7631129549 C,0,-1.2745519082,0.7350289189,1.1373123133 C,0,-1.046334925,2.0882758738,0.6381031996 C,0,0.1118352819,2.3177517975,-0.2201432403 C,0,0.9811777695,1.3249937579,-0.5215535254 H,0,1.486924834,-0.7826139317,-0.2861829196 H,0,-0.4889593228,-1.302203058,1.1390041013 H,0,0.2523002785,3.3297993887,-0.6008536726 H,0,1.8532109939,1.4956626118,-1.1490707267 O,0,-3.5718918722,-0.3311340493,-0.9027982307 O,0,-3.5878926393,2.1661959186,-0.1338708554 S,0,-3.8428918055,0.7427843314,-0.004815942 C,0,-1.9659726999,3.0805563537,0.8437192576 H,0,-1.9277891575,4.0226853227,0.3104022051 H,0,-2.7150648968,3.0601622656,1.6277190435 C,0,-2.4264197695,0.3998289549,1.8077539701 H,0,-3.008806213,1.1199959228,2.3704651374 H,0,-2.6250059112,-0.6204107163,2.1109439948 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4259 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4518 calculate D2E/DX2 analytically ! ! R15 R(12,14) 2.1029 calculate D2E/DX2 analytically ! ! R16 R(12,16) 2.1597 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5741 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4492 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.586 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0785 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0347 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5025 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6833 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.964 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 121.3615 calculate D2E/DX2 analytically ! ! A20 A(13,12,16) 113.8481 calculate D2E/DX2 analytically ! ! A21 A(11,13,12) 130.4711 calculate D2E/DX2 analytically ! ! A22 A(4,14,12) 97.6536 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.2066 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9977 calculate D2E/DX2 analytically ! ! A25 A(12,14,15) 100.1642 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3654 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7958 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3445 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4713 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8458 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.2412 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4646 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4484 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0877 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4887 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7889 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2126 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1795 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 173.1185 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9038 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -6.9649 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1668 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 174.0846 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -171.6869 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 1.2309 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) 160.348 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 2.7014 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) -27.0011 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) 175.3524 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9559 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 178.6585 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -174.9129 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) 5.7015 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,12) -59.3287 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) -166.4911 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) 21.5418 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,12) 113.418 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) 6.2556 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -165.7114 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3406 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.1004 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.3007 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.2583 calculate D2E/DX2 analytically ! ! D35 D(14,12,13,11) -102.0723 calculate D2E/DX2 analytically ! ! D36 D(16,12,13,11) -134.3312 calculate D2E/DX2 analytically ! ! D37 D(13,12,14,4) 39.942 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,15) 164.7223 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762688 -0.014398 -0.014757 2 6 0 -0.309387 -0.295382 0.763113 3 6 0 -1.274552 0.735029 1.137312 4 6 0 -1.046335 2.088276 0.638103 5 6 0 0.111835 2.317752 -0.220143 6 6 0 0.981178 1.324994 -0.521554 7 1 0 1.486925 -0.782614 -0.286183 8 1 0 -0.488959 -1.302203 1.139004 9 1 0 0.252300 3.329799 -0.600854 10 1 0 1.853211 1.495663 -1.149071 11 8 0 -3.571892 -0.331134 -0.902798 12 8 0 -3.587893 2.166196 -0.133871 13 16 0 -3.842892 0.742784 -0.004816 14 6 0 -1.965973 3.080556 0.843719 15 1 0 -1.927789 4.022685 0.310402 16 1 0 -2.715065 3.060162 1.627719 17 6 0 -2.426420 0.399829 1.807754 18 1 0 -3.008806 1.119996 2.370465 19 1 0 -2.625006 -0.620411 2.110944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457489 1.460587 0.000000 4 C 2.849567 2.498108 1.460332 0.000000 5 C 2.429963 2.823595 2.503950 1.459659 0.000000 6 C 1.448638 2.437528 2.861505 2.457277 1.353578 7 H 1.090113 2.136622 3.457648 3.938746 3.392271 8 H 2.134532 1.089600 2.183454 3.472307 3.913095 9 H 3.433317 3.913801 3.476396 2.182395 1.090372 10 H 2.180869 3.397222 3.948292 3.457246 2.138019 11 O 4.435936 3.663397 3.252157 3.821827 4.588296 12 O 4.867929 4.196730 3.002614 2.657354 3.703836 13 S 4.667418 3.762069 2.810852 3.169294 4.262248 14 C 4.214418 3.761347 2.462876 1.368442 2.455801 15 H 4.862350 4.633560 3.452417 2.150881 2.710783 16 H 4.923964 4.218354 2.778817 2.169922 3.457909 17 C 3.696423 2.460980 1.374282 2.474585 3.772736 18 H 4.604379 3.445829 2.162522 2.791046 4.228980 19 H 4.045037 2.698960 2.146835 3.463877 4.642959 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438156 2.491034 0.000000 9 H 2.134665 4.305259 5.003201 0.000000 10 H 1.087818 2.463592 4.306867 2.495499 0.000000 11 O 4.859892 5.116217 3.823141 5.302646 5.729710 12 O 4.662009 5.871324 4.822177 4.039694 5.575469 13 S 4.886474 5.550942 4.091352 4.880421 5.858475 14 C 3.692109 5.303137 4.634365 2.658881 4.590127 15 H 4.053613 5.925123 5.577746 2.462370 4.776177 16 H 4.614368 6.007218 4.921851 3.720819 5.570221 17 C 4.230050 4.593148 2.664187 4.643453 5.315910 18 H 4.932116 5.557814 3.705830 4.934246 6.013940 19 H 4.870236 4.762405 2.443809 5.588998 5.929577 11 12 13 14 15 11 O 0.000000 12 O 2.613075 0.000000 13 S 1.425873 1.451820 0.000000 14 C 4.155590 2.102941 3.115769 0.000000 15 H 4.809436 2.529797 3.811133 1.083278 0.000000 16 H 4.317240 2.159677 3.050804 1.084532 1.811512 17 C 3.032080 2.870362 2.325816 2.885771 3.951681 18 H 3.624513 2.775171 2.545574 2.694857 3.719955 19 H 3.172210 3.705607 2.796066 3.967032 5.028559 16 17 18 19 16 H 0.000000 17 C 2.681996 0.000000 18 H 2.098142 1.083724 0.000000 19 H 3.713251 1.082705 1.801019 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515659 -1.170946 -0.231171 2 6 0 1.427869 -1.401942 0.541314 3 6 0 0.489680 -0.335191 0.880664 4 6 0 0.762739 0.998567 0.352366 5 6 0 1.935887 1.173668 -0.498320 6 6 0 2.778664 0.149071 -0.766836 7 1 0 3.219704 -1.966211 -0.476567 8 1 0 1.214894 -2.393872 0.938739 9 1 0 2.109978 2.171847 -0.901113 10 1 0 3.661721 0.279244 -1.388617 11 8 0 -1.817051 -1.382034 -1.158855 12 8 0 -1.767388 1.132272 -0.448954 13 16 0 -2.065492 -0.279618 -0.289332 14 6 0 -0.129342 2.021878 0.524581 15 1 0 -0.057980 2.949546 -0.030244 16 1 0 -0.886696 2.042004 1.300610 17 6 0 -0.678359 -0.620590 1.546157 18 1 0 -1.245020 0.129445 2.085419 19 1 0 -0.909990 -1.627102 1.871013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575715 0.8107468 0.6888616 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0627001313 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\rs5215\Transition Structures\Exercise 3\endo TS pm6 TS try 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824995824E-02 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058295 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141916 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079281 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209054 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.621906 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645449 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808459 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101500 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529628 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826670 19 H 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826407 Mulliken charges: 1 1 C -0.058295 2 C -0.243018 3 C 0.191565 4 C -0.141916 5 C -0.079281 6 C -0.209054 7 H 0.142548 8 H 0.161785 9 H 0.143517 10 H 0.153603 11 O -0.621906 12 O -0.645449 13 S 1.191541 14 C -0.101500 15 H 0.147419 16 H 0.151145 17 C -0.529628 18 H 0.173330 19 H 0.173593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084252 2 C -0.081233 3 C 0.191565 4 C -0.141916 5 C 0.064236 6 C -0.055451 11 O -0.621906 12 O -0.645449 13 S 1.191541 14 C 0.197064 17 C -0.182704 APT charges: 1 1 C 0.092198 2 C -0.377299 3 C 0.421802 4 C -0.389286 5 C 0.002274 6 C -0.388839 7 H 0.172867 8 H 0.181019 9 H 0.161265 10 H 0.194630 11 O -0.584856 12 O -0.518879 13 S 1.084087 14 C 0.035407 15 H 0.187664 16 H 0.133653 17 C -0.820289 18 H 0.186405 19 H 0.226166 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265065 2 C -0.196280 3 C 0.421802 4 C -0.389286 5 C 0.163539 6 C -0.194208 11 O -0.584856 12 O -0.518879 13 S 1.084087 14 C 0.356724 17 C -0.407718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3977 Z= 2.4957 Tot= 2.8931 N-N= 3.410627001313D+02 E-N=-6.107054603874D+02 KE=-3.438854464790D+01 Exact polarizability: 132.274 -0.511 127.161 -18.900 -2.747 59.991 Approx polarizability: 99.483 -5.275 124.267 -19.023 1.583 50.908 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 --- -333.6622 -1.5064 -0.9121 -0.1753 0.0371 0.7860 Low frequencies --- 1.5287 63.4672 84.1305 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2398660 16.0786246 44.7158917 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 -- -333.6622 63.4672 84.1305 Red. masses -- 7.0648 7.4408 5.2920 Frc consts -- 0.4634 0.0177 0.0221 IR Inten -- 32.7214 1.6155 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 -0.01 0.02 0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 -0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 -0.03 -0.07 -0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 -0.05 -0.01 0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 0.00 0.01 0.02 0.13 0.07 -0.01 0.34 0.10 0.38 8 1 0.00 0.02 0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 9 1 -0.05 0.00 0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 1 0.00 0.04 0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 11 8 0.03 0.05 0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 12 8 0.30 0.10 0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 13 16 0.09 0.01 0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 14 6 -0.32 -0.17 -0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 15 1 -0.44 -0.26 -0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 16 1 0.05 0.00 0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 17 6 -0.22 -0.01 -0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 18 1 0.03 -0.04 0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 19 1 -0.15 -0.02 -0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1403 176.7881 224.0474 Red. masses -- 6.5546 8.9257 4.8688 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6454 1.3589 19.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 2 6 -0.10 -0.03 -0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 3 6 -0.03 0.02 -0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 4 6 0.03 0.01 -0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 5 6 0.16 -0.01 0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 6 6 0.19 -0.02 0.17 0.03 0.04 0.02 0.02 0.03 0.06 7 1 -0.01 -0.08 0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 8 1 -0.25 -0.06 -0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 9 1 0.25 0.00 0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 10 1 0.32 -0.01 0.36 0.04 0.10 0.05 0.08 0.10 0.16 11 8 0.21 0.10 -0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 12 8 -0.28 -0.01 0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 13 16 -0.08 -0.07 0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 14 6 0.04 0.03 -0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 15 1 0.06 0.00 -0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 16 1 0.02 0.08 -0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 17 6 -0.02 0.08 -0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 18 1 0.08 0.12 -0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 19 1 -0.02 0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6974 295.1899 304.7308 Red. masses -- 3.9088 14.1826 9.0913 Frc consts -- 0.1357 0.7281 0.4974 IR Inten -- 0.1950 60.1326 71.1408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 8 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 9 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 10 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 11 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 12 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 13 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 14 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 15 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 16 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 17 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 18 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7739 420.3140 434.7375 Red. masses -- 2.7520 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2910 2.7083 9.3423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 -0.06 0.01 0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 -0.05 -0.01 0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 -0.02 0.02 0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 8 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 10 1 -0.02 0.04 0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 11 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 13 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 14 6 0.10 0.17 -0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 15 1 0.29 0.05 -0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 16 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 17 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 18 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 19 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0563 490.1008 558.0283 Red. masses -- 2.8208 4.8934 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1119 0.6699 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 8 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 9 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 10 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 11 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 12 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 13 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 14 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 15 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 16 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 17 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 18 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9317 711.1023 747.8481 Red. masses -- 1.1930 2.2602 1.1283 Frc consts -- 0.3473 0.6734 0.3718 IR Inten -- 23.6267 0.2198 5.8748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 7 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 -0.06 -0.03 -0.09 8 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 -0.06 -0.03 -0.11 10 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 11 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 12 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 13 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 0.36 0.21 0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 16 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 0.12 0.07 0.12 17 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 18 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 1 0.06 0.02 0.11 0.10 0.02 0.10 0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.6050 821.9252 853.9976 Red. masses -- 1.2638 5.8128 2.9231 Frc consts -- 0.4917 2.3137 1.2561 IR Inten -- 41.5026 3.1835 32.6549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 8 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 10 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 11 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 12 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 14 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 15 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 16 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 18 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0804 898.2607 948.7331 Red. masses -- 2.8723 1.9770 1.5131 Frc consts -- 1.3528 0.9398 0.8024 IR Inten -- 59.3914 44.0451 4.0276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 8 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 9 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 10 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 11 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 12 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 13 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 14 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 15 1 0.08 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 16 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 17 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 18 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9870 962.0410 985.2736 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9165 2.9365 2.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 8 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 10 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 11 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 15 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 16 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 0.12 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 18 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4802 1054.7913 1106.1975 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2273 6.1889 5.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 8 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 11 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 12 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 13 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 15 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 16 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 17 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 18 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2159 1185.7580 1194.5096 Red. masses -- 1.3588 13.4990 1.0618 Frc consts -- 1.0907 11.1826 0.8926 IR Inten -- 6.2886 185.3682 2.8628 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.31 0.38 -0.31 -0.06 -0.08 0.05 -0.34 -0.41 0.34 8 1 -0.28 0.06 0.16 0.05 -0.03 -0.07 0.24 -0.12 -0.12 9 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 10 1 -0.13 0.54 -0.06 0.07 -0.31 0.04 -0.14 0.62 -0.08 11 8 0.00 0.02 0.01 -0.10 0.45 0.35 0.00 0.01 0.01 12 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 13 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 14 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 15 1 0.16 -0.09 -0.07 -0.16 -0.01 -0.11 0.03 -0.01 -0.01 16 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 17 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 18 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 19 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7793 1307.3397 1322.7538 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4723 20.4074 25.6496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 2 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 3 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 4 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 6 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 7 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 8 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 9 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 10 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 15 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 16 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 17 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 18 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 19 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2555 1382.5806 1446.7175 Red. masses -- 1.8926 1.9372 6.5334 Frc consts -- 2.0602 2.1817 8.0567 IR Inten -- 5.7086 10.9824 22.7792 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 8 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 9 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 10 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 15 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 16 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 17 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 18 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2225 1650.1175 1661.8443 Red. masses -- 8.4136 9.6651 9.8384 Frc consts -- 12.3003 15.5055 16.0087 IR Inten -- 116.1864 76.1686 9.7671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 8 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 10 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 13 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 15 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 16 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 17 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 18 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5514 2708.0765 2717.0960 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1705 39.7847 50.7849 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.26 0.08 0.00 0.00 0.00 0.01 -0.02 0.00 8 1 0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 0.06 -0.02 9 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 0.01 0.00 -0.01 17 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.08 0.02 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 -0.52 -0.42 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2743 2747.3621 2756.1455 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8612 53.2112 80.6441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 8 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7869 2765.5206 2775.9057 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.2895 203.1048 125.3945 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 8 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 10 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 16 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 17 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 18 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.786372226.023142619.88941 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03328 Z 0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65757 0.81075 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.8 (Joules/Mol) 82.82977 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.04 165.66 254.36 322.35 (Kelvin) 349.19 424.71 438.44 501.81 604.74 625.49 644.65 705.14 802.88 1011.36 1023.12 1075.99 1169.16 1182.57 1228.71 1286.38 1292.40 1365.01 1379.77 1384.16 1417.59 1492.70 1517.61 1591.57 1679.36 1706.04 1718.63 1831.24 1880.97 1903.15 1955.66 1989.22 2081.50 2266.39 2374.15 2391.02 2497.07 3896.31 3909.29 3948.39 3952.84 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720950D-44 -44.142095 -101.640930 Total V=0 0.373662D+17 16.572479 38.159542 Vib (Bot) 0.933613D-58 -58.029833 -133.618629 Vib (Bot) 1 0.325235D+01 0.512197 1.179376 Vib (Bot) 2 0.244630D+01 0.388510 0.894577 Vib (Bot) 3 0.177682D+01 0.249642 0.574823 Vib (Bot) 4 0.113736D+01 0.055898 0.128709 Vib (Bot) 5 0.881356D+00 -0.054848 -0.126293 Vib (Bot) 6 0.806925D+00 -0.093167 -0.214524 Vib (Bot) 7 0.645986D+00 -0.189777 -0.436978 Vib (Bot) 8 0.622410D+00 -0.205924 -0.474157 Vib (Bot) 9 0.529415D+00 -0.276204 -0.635982 Vib (Bot) 10 0.417657D+00 -0.379180 -0.873094 Vib (Bot) 11 0.399305D+00 -0.398695 -0.918029 Vib (Bot) 12 0.383339D+00 -0.416417 -0.958835 Vib (Bot) 13 0.338280D+00 -0.470723 -1.083881 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276345 Vib (V=0) 0.483883D+03 2.684740 6.181843 Vib (V=0) 1 0.379055D+01 0.578703 1.332512 Vib (V=0) 2 0.299688D+01 0.476669 1.097570 Vib (V=0) 3 0.234583D+01 0.370296 0.852638 Vib (V=0) 4 0.174241D+01 0.241151 0.555270 Vib (V=0) 5 0.151331D+01 0.179927 0.414297 Vib (V=0) 6 0.144928D+01 0.161152 0.371066 Vib (V=0) 7 0.131688D+01 0.119547 0.275268 Vib (V=0) 8 0.129837D+01 0.113398 0.261109 Vib (V=0) 9 0.122820D+01 0.089270 0.205553 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056859 0.130922 Vib (V=0) 12 0.113004D+01 0.053093 0.122252 Vib (V=0) 13 0.110368D+01 0.042844 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902036D+06 5.955224 13.712410 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001184 0.000001781 -0.000002305 2 6 -0.000002427 0.000001861 0.000002300 3 6 0.000005820 0.000003871 -0.000005342 4 6 0.000007020 -0.000011767 -0.000005355 5 6 -0.000002730 0.000002184 0.000003285 6 6 0.000001182 -0.000003445 0.000000050 7 1 0.000000075 0.000000000 -0.000000001 8 1 0.000000755 0.000000199 0.000000966 9 1 0.000000094 0.000000095 0.000000161 10 1 -0.000000104 -0.000000079 -0.000000106 11 8 0.000001281 -0.000001537 -0.000001345 12 8 0.000007548 0.000011950 -0.000002936 13 16 -0.000006856 -0.000011983 0.000000376 14 6 -0.000007756 0.000003627 -0.000000456 15 1 -0.000000356 0.000001825 0.000000180 16 1 0.000000354 0.000001780 0.000006279 17 6 -0.000009129 -0.000000479 -0.000001010 18 1 0.000002316 0.000001006 0.000003215 19 1 0.000001729 -0.000000889 0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011983 RMS 0.000004168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014148 RMS 0.000002683 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 --- -0.03913 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19686 0.24028 0.26151 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28421 Eigenvalues --- 0.31186 0.40347 0.41842 0.44154 0.46897 Eigenvalues --- 0.49351 0.60792 0.64173 0.67701 0.70873 Eigenvalues --- 0.89998 Eigenvectors required to have negative eigenvalues: R15 D19 D27 D30 D17 1 -0.70905 -0.30527 0.29617 0.25695 -0.23901 R16 R14 A21 R7 D18 1 -0.17489 0.14838 -0.13239 0.12586 0.11690 Angle between quadratic step and forces= 76.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59702 0.00001 0.00000 -0.00001 -0.00001 2.59701 R8 2.75836 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00001 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R14 2.74354 0.00001 0.00000 0.00001 0.00001 2.74355 R15 3.97398 0.00000 0.00000 0.00014 0.00014 3.97413 R16 4.08120 0.00001 0.00000 0.00033 0.00033 4.08153 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A11 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A12 2.10317 0.00000 0.00000 0.00001 0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11816 0.00001 0.00000 0.00001 0.00001 2.11817 A20 1.98702 0.00000 0.00000 -0.00005 -0.00005 1.98698 A21 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A22 1.70438 0.00000 0.00000 -0.00010 -0.00010 1.70428 A23 2.13291 0.00000 0.00000 0.00002 0.00002 2.13293 A24 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A25 1.74820 0.00000 0.00000 -0.00001 -0.00001 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A28 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A29 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 D1 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D2 3.12835 0.00000 0.00000 0.00005 0.00005 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00783 0.00000 0.00000 0.00003 0.00003 -0.00780 D5 0.00153 0.00000 0.00000 0.00002 0.00002 0.00155 D6 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D7 3.13791 0.00000 0.00000 0.00004 0.00004 3.13795 D8 0.00371 0.00000 0.00000 0.00002 0.00002 0.00373 D9 0.00313 0.00000 0.00000 -0.00007 -0.00007 0.00306 D10 3.02149 0.00000 0.00000 -0.00004 -0.00004 3.02145 D11 -3.13991 0.00000 0.00000 -0.00008 -0.00008 -3.14000 D12 -0.12156 0.00000 0.00000 -0.00005 -0.00005 -0.12161 D13 0.02037 0.00000 0.00000 0.00005 0.00005 0.02041 D14 3.03835 0.00000 0.00000 0.00009 0.00009 3.03844 D15 -2.99650 0.00000 0.00000 0.00001 0.00001 -2.99649 D16 0.02148 0.00000 0.00000 0.00006 0.00006 0.02154 D17 2.79860 0.00000 0.00000 0.00002 0.00002 2.79862 D18 0.04715 0.00000 0.00000 0.00001 0.00001 0.04716 D19 -0.47126 0.00000 0.00000 0.00006 0.00006 -0.47120 D20 3.06048 0.00000 0.00000 0.00005 0.00005 3.06052 D21 -0.03414 0.00000 0.00000 0.00001 0.00001 -0.03413 D22 3.11818 0.00000 0.00000 0.00000 0.00000 3.11818 D23 -3.05281 0.00000 0.00000 -0.00004 -0.00004 -3.05284 D24 0.09951 0.00000 0.00000 -0.00005 -0.00005 0.09946 D25 -1.03548 -0.00001 0.00000 -0.00013 -0.00013 -1.03562 D26 -2.90582 0.00000 0.00000 -0.00006 -0.00006 -2.90588 D27 0.37598 0.00000 0.00000 -0.00007 -0.00007 0.37590 D28 1.97952 0.00000 0.00000 -0.00009 -0.00009 1.97943 D29 0.10918 0.00000 0.00000 -0.00002 -0.00002 0.10917 D30 -2.89221 0.00000 0.00000 -0.00003 -0.00003 -2.89224 D31 0.02340 0.00000 0.00000 -0.00004 -0.00004 0.02336 D32 -3.12589 0.00000 0.00000 -0.00003 -0.00003 -3.12592 D33 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D34 0.00451 0.00000 0.00000 -0.00001 -0.00001 0.00449 D35 -1.78150 0.00000 0.00000 -0.00005 -0.00005 -1.78155 D36 -2.34452 0.00000 0.00000 0.00001 0.00001 -2.34451 D37 0.69712 0.00000 0.00000 0.00016 0.00016 0.69728 D38 2.87495 0.00000 0.00000 0.00015 0.00015 2.87509 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.532304D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4259 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4518 -DE/DX = 0.0 ! ! R15 R(12,14) 2.1029 -DE/DX = 0.0 ! ! R16 R(12,16) 2.1597 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4492 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.586 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0785 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0347 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5025 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(13,12,14) 121.3615 -DE/DX = 0.0 ! ! A20 A(13,12,16) 113.8481 -DE/DX = 0.0 ! ! A21 A(11,13,12) 130.4711 -DE/DX = 0.0 ! ! A22 A(4,14,12) 97.6536 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.2066 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9977 -DE/DX = 0.0 ! ! A25 A(12,14,15) 100.1642 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3654 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7958 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3445 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4713 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8458 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.2412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.4646 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4484 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0877 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4887 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7889 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2126 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1795 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 173.1185 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9038 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -6.9649 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1668 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 174.0846 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -171.6869 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 1.2309 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) 160.348 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) 2.7014 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) -27.0011 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) 175.3524 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9559 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 178.6585 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -174.9129 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) 5.7015 -DE/DX = 0.0 ! ! D25 D(3,4,14,12) -59.3287 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) -166.4911 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) 21.5418 -DE/DX = 0.0 ! ! D28 D(5,4,14,12) 113.418 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) 6.2556 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -165.7114 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3406 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -179.1004 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.3007 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.2583 -DE/DX = 0.0 ! ! D35 D(14,12,13,11) -102.0723 -DE/DX = 0.0 ! ! D36 D(16,12,13,11) -134.3312 -DE/DX = 0.0 ! ! D37 D(13,12,14,4) 39.942 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:10:54 2017.