Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14688. 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 02-Nov-2017 ****************************************** %chk=H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.63025 -0.04597 -0.45321 O 2.16852 1.26547 -0.52703 O 0.74296 -0.80099 -1.29453 C -0.6657 -2.02497 0.51409 C -1.2126 -1.29709 -0.50029 C -1.45415 0.15767 -0.37015 C -0.69399 0.85346 0.70177 C 0.22786 0.01007 1.49362 C 0.07509 -1.34534 1.54369 H -2.87348 0.27238 -1.96194 H -0.66056 -3.11124 0.49894 H -1.60746 -1.77864 -1.39592 C -2.32698 0.77776 -1.17877 C -0.83892 2.1586 0.97901 H 0.85817 0.53343 2.21596 H 0.59682 -1.9489 2.28633 H -0.2854 2.66697 1.75515 H -1.5145 2.81186 0.44609 H -2.5532 1.83278 -1.11856 Add virtual bond connecting atoms C5 and O3 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4371 calculate D2E/DX2 analytically ! ! R3 R(3,5) 2.1682 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.363 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.439 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0864 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4804 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4869 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.3417 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4792 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3421 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3649 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0922 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.09 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(13,19) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0804 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 133.5563 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 117.557 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 119.1311 calculate D2E/DX2 analytically ! ! A4 A(5,4,11) 121.7005 calculate D2E/DX2 analytically ! ! A5 A(9,4,11) 118.6712 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 91.8864 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 87.3934 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 97.2804 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 121.6555 calculate D2E/DX2 analytically ! ! A10 A(4,5,12) 121.3671 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 116.5454 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 116.0903 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 120.4853 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 123.4198 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.9571 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 123.2816 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 120.7415 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 121.0687 calculate D2E/DX2 analytically ! ! A19 A(7,8,15) 116.1336 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 121.075 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 120.0252 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 118.1889 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 121.4204 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 123.3472 calculate D2E/DX2 analytically ! ! A25 A(6,13,19) 123.6272 calculate D2E/DX2 analytically ! ! A26 A(10,13,19) 113.025 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 123.4121 calculate D2E/DX2 analytically ! ! A28 A(7,14,18) 123.6179 calculate D2E/DX2 analytically ! ! A29 A(17,14,18) 112.9686 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -113.2526 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -61.8462 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 59.7641 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,12) 176.1995 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 68.0528 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -20.0474 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,12) 167.7578 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,3) -103.749 calculate D2E/DX2 analytically ! ! D9 D(11,4,5,6) 168.1507 calculate D2E/DX2 analytically ! ! D10 D(11,4,5,12) -4.0441 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) -0.286 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,16) -173.445 calculate D2E/DX2 analytically ! ! D13 D(11,4,9,8) 171.7659 calculate D2E/DX2 analytically ! ! D14 D(11,4,9,16) -1.3931 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -71.5406 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,13) 109.2126 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 19.0693 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,13) -160.1776 calculate D2E/DX2 analytically ! ! D19 D(12,5,6,7) -168.3785 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,13) 12.3746 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) 0.948 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,14) -177.4415 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,8) -179.8296 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,14) 1.7809 calculate D2E/DX2 analytically ! ! D25 D(5,6,13,10) -1.263 calculate D2E/DX2 analytically ! ! D26 D(5,6,13,19) 179.0366 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,10) 179.5474 calculate D2E/DX2 analytically ! ! D28 D(7,6,13,19) -0.153 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -20.5072 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,15) 174.2935 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) 157.9263 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,15) -7.2729 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,17) -179.7932 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,18) -0.2592 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,17) 1.8916 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,18) -178.5744 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 20.9075 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,16) -166.1593 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,4) -174.6241 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,16) -1.6909 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.630254 -0.045965 -0.453212 2 8 0 2.168515 1.265473 -0.527025 3 8 0 0.742960 -0.800992 -1.294534 4 6 0 -0.665702 -2.024972 0.514091 5 6 0 -1.212596 -1.297090 -0.500286 6 6 0 -1.454145 0.157670 -0.370149 7 6 0 -0.693990 0.853461 0.701771 8 6 0 0.227861 0.010074 1.493619 9 6 0 0.075090 -1.345338 1.543685 10 1 0 -2.873475 0.272383 -1.961941 11 1 0 -0.660556 -3.111239 0.498940 12 1 0 -1.607464 -1.778640 -1.395916 13 6 0 -2.326978 0.777758 -1.178768 14 6 0 -0.838921 2.158598 0.979006 15 1 0 0.858174 0.533432 2.215962 16 1 0 0.596817 -1.948902 2.286325 17 1 0 -0.285399 2.666970 1.755153 18 1 0 -1.514500 2.811860 0.446087 19 1 0 -2.553199 1.832776 -1.118560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419522 0.000000 3 O 1.437073 2.625177 0.000000 4 C 3.181754 4.465841 2.598765 0.000000 5 C 3.106336 4.242565 2.168212 1.363036 0.000000 6 C 3.092230 3.791504 2.569200 2.483435 1.480408 7 C 2.746828 3.142233 2.964334 2.884684 2.517690 8 C 2.399999 3.070043 2.949060 2.428856 2.785543 9 C 2.845084 3.935302 2.966117 1.439006 2.416253 10 H 4.760376 5.335436 3.830949 4.035200 2.712600 11 H 3.943388 5.311483 3.244017 1.086385 2.143441 12 H 3.791262 4.927435 2.547659 2.143763 1.090855 13 C 4.106658 4.568598 3.454037 3.671635 2.450955 14 C 3.606684 3.480010 4.053456 4.212886 3.777528 15 H 2.838362 3.126796 3.757332 3.429868 3.875165 16 H 3.492023 4.551635 3.763191 2.177281 3.385858 17 H 3.988310 3.632385 4.731266 4.868181 4.654081 18 H 4.343430 4.111309 4.602020 4.911214 4.227320 19 H 4.633965 4.792320 4.222838 4.594607 3.460569 6 7 8 9 10 6 C 0.000000 7 C 1.486934 0.000000 8 C 2.514868 1.479234 0.000000 9 C 2.874083 2.476897 1.364913 0.000000 10 H 2.135757 3.490440 4.650590 4.858032 0.000000 11 H 3.474315 3.970026 3.394299 2.179696 4.733059 12 H 2.196589 3.487504 3.862296 3.414673 2.475856 13 C 1.341720 2.491748 3.776002 4.205855 1.080473 14 C 2.490468 1.342105 2.453366 3.664948 4.043066 15 H 3.489411 2.191896 1.092235 2.143584 5.607872 16 H 3.962442 3.468463 2.145250 1.089955 5.918175 17 H 3.489909 2.136674 2.718627 4.034016 5.123375 18 H 2.777518 2.138677 3.461669 4.584083 3.754245 19 H 2.138696 2.780166 4.228477 4.908753 1.802414 11 12 13 14 15 11 H 0.000000 12 H 2.502585 0.000000 13 C 4.551479 2.664587 0.000000 14 C 5.294663 4.661840 2.962604 0.000000 15 H 4.305616 4.946788 4.661446 2.655439 0.000000 16 H 2.475229 4.294967 5.290569 4.543345 2.497046 17 H 5.925075 5.607186 4.042902 1.080386 2.464161 18 H 5.984573 4.947151 2.727241 1.080352 3.735408 19 H 5.535493 3.743483 1.080678 2.728496 4.944168 16 17 18 19 16 H 0.000000 17 H 4.729347 0.000000 18 H 5.523494 1.801482 0.000000 19 H 5.984725 3.754600 2.117929 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 16 0 1.630254 -0.045965 -0.453212 2 8 0 2.168515 1.265473 -0.527025 3 8 0 0.742960 -0.800992 -1.294534 4 6 0 -0.665701 -2.024972 0.514091 5 6 0 -1.212596 -1.297090 -0.500286 6 6 0 -1.454145 0.157670 -0.370149 7 6 0 -0.693990 0.853461 0.701771 8 6 0 0.227861 0.010074 1.493619 9 6 0 0.075090 -1.345338 1.543685 10 1 0 -2.873475 0.272382 -1.961941 11 1 0 -0.660555 -3.111239 0.498940 12 1 0 -1.607463 -1.778640 -1.395916 13 6 0 -2.326978 0.777757 -1.178768 14 6 0 -0.838921 2.158598 0.979006 15 1 0 0.858174 0.533432 2.215962 16 1 0 0.596818 -1.948902 2.286325 17 1 0 -0.285399 2.666970 1.755153 18 1 0 -1.514500 2.811860 0.446087 19 1 0 -2.553199 1.832775 -1.118560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2976835 1.0646416 0.9119971 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 347.6174779270 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) = 0.500400388535E-02 A.U. after 20 cycles NFock= 19 Conv=0.92D-08 -V/T= 1.0001 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=1.43D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.03D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=3.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=8.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.80D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.59D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.11D-07 Max=7.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.27D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.55D-09 Max=3.32D-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 -- -1.17373 -1.10694 -1.08301 -1.01531 -0.99179 Alpha occ. eigenvalues -- -0.90291 -0.84400 -0.76997 -0.73814 -0.71862 Alpha occ. eigenvalues -- -0.63262 -0.60712 -0.59697 -0.57789 -0.53974 Alpha occ. eigenvalues -- -0.53754 -0.52849 -0.52384 -0.50946 -0.49013 Alpha occ. eigenvalues -- -0.47358 -0.45279 -0.43800 -0.43249 -0.42745 Alpha occ. eigenvalues -- -0.40233 -0.37999 -0.34526 -0.31439 Alpha virt. eigenvalues -- -0.03309 -0.00871 0.02431 0.03084 0.04143 Alpha virt. eigenvalues -- 0.08790 0.10876 0.13647 0.13798 0.15179 Alpha virt. eigenvalues -- 0.16397 0.17963 0.19111 0.19634 0.20672 Alpha virt. eigenvalues -- 0.21154 0.21446 0.21591 0.21948 0.22370 Alpha virt. eigenvalues -- 0.22569 0.22678 0.23728 0.29473 0.30368 Alpha virt. eigenvalues -- 0.30850 0.31642 0.34508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.836303 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.605777 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.608452 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.263073 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.986925 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.983691 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 3.954318 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.279655 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.051964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842051 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840151 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852098 13 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.335606 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.344706 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835128 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859322 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840124 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.840928 Mulliken charges: 1 1 S 1.163697 2 O -0.605777 3 O -0.608452 4 C -0.263073 5 C 0.013075 6 C 0.016309 7 C 0.045682 8 C -0.279655 9 C -0.051964 10 H 0.157949 11 H 0.159849 12 H 0.147902 13 C -0.335606 14 C -0.344706 15 H 0.164872 16 H 0.140678 17 H 0.160270 18 H 0.159876 19 H 0.159072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.163697 2 O -0.605777 3 O -0.608452 4 C -0.103224 5 C 0.160978 6 C 0.016309 7 C 0.045682 8 C -0.114783 9 C 0.088714 13 C -0.018584 14 C -0.024560 APT charges: 1 1 S 1.163697 2 O -0.605777 3 O -0.608452 4 C -0.263073 5 C 0.013075 6 C 0.016309 7 C 0.045682 8 C -0.279655 9 C -0.051964 10 H 0.157949 11 H 0.159849 12 H 0.147902 13 C -0.335606 14 C -0.344706 15 H 0.164872 16 H 0.140678 17 H 0.160270 18 H 0.159876 19 H 0.159072 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.163697 2 O -0.605777 3 O -0.608452 4 C -0.103224 5 C 0.160978 6 C 0.016309 7 C 0.045682 8 C -0.114783 9 C 0.088714 13 C -0.018584 14 C -0.024560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6433 Y= -0.8877 Z= 1.7013 Tot= 2.0239 N-N= 3.476174779270D+02 E-N=-6.235833991929D+02 KE=-3.453255568994D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.486 16.940 118.041 28.260 4.327 67.855 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 16 0.006425573 -0.000244097 -0.008882170 2 8 0.000000230 0.000002960 0.000000193 3 8 0.008948973 0.002249888 -0.003657862 4 6 -0.000000800 0.000000320 -0.000001875 5 6 -0.008965010 -0.002250429 0.003648294 6 6 -0.000009352 -0.000010637 -0.000005025 7 6 0.000005490 0.000002594 0.000008720 8 6 -0.006414225 0.000265651 0.008895377 9 6 -0.000000199 -0.000000169 -0.000001578 10 1 -0.000000002 -0.000000702 0.000000934 11 1 0.000006765 0.000002527 -0.000004319 12 1 -0.000000513 -0.000001383 -0.000001952 13 6 0.000004867 -0.000001694 0.000003353 14 6 -0.000000501 -0.000014727 0.000001741 15 1 0.000002637 -0.000002917 -0.000002735 16 1 -0.000005317 0.000004827 0.000002406 17 1 0.000000079 -0.000001844 -0.000002897 18 1 -0.000000699 -0.000001013 -0.000000089 19 1 0.000002002 0.000000845 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.008965010 RMS 0.002771578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029474862 RMS 0.004863659 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00113 0.00092 0.00331 0.01013 0.01217 Eigenvalues --- 0.01673 0.01769 0.01913 0.02012 0.02118 Eigenvalues --- 0.02211 0.02578 0.02888 0.03499 0.04439 Eigenvalues --- 0.04480 0.06215 0.07896 0.08160 0.08547 Eigenvalues --- 0.08598 0.10209 0.10528 0.10713 0.10823 Eigenvalues --- 0.10962 0.13261 0.13704 0.14998 0.15327 Eigenvalues --- 0.17663 0.17956 0.26056 0.26374 0.26849 Eigenvalues --- 0.26890 0.27297 0.27926 0.27965 0.28042 Eigenvalues --- 0.35569 0.37431 0.37953 0.39945 0.46969 Eigenvalues --- 0.50389 0.59796 0.61908 0.73346 0.75478 Eigenvalues --- 0.77347 Eigenvectors required to have negative eigenvalues: R3 D6 D29 D31 D1 1 -0.66988 -0.23099 -0.22786 -0.22428 0.20985 D3 D37 D17 D18 D4 1 -0.20983 0.20226 0.18992 0.18427 -0.17957 RFO step: Lambda0=1.052225238D-02 Lambda=-7.14969683D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.09690219 RMS(Int)= 0.01369323 Iteration 2 RMS(Cart)= 0.02566889 RMS(Int)= 0.00086931 Iteration 3 RMS(Cart)= 0.00069801 RMS(Int)= 0.00076722 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00076722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68251 0.00000 0.00000 0.00259 0.00259 2.68510 R2 2.71567 -0.00136 0.00000 0.01569 0.01569 2.73136 R3 4.09733 0.01892 0.00000 -0.25470 -0.25470 3.84262 R4 2.57576 0.00151 0.00000 0.01815 0.01814 2.59391 R5 2.71933 0.00129 0.00000 -0.01397 -0.01404 2.70529 R6 2.05297 0.00000 0.00000 -0.00117 -0.00117 2.05180 R7 2.79757 0.00084 0.00000 0.00652 0.00658 2.80414 R8 2.06142 0.00000 0.00000 -0.00235 -0.00235 2.05907 R9 2.80990 0.00194 0.00000 0.00038 0.00045 2.81035 R10 2.53548 -0.00001 0.00000 -0.00127 -0.00127 2.53421 R11 2.79535 0.00075 0.00000 -0.00201 -0.00201 2.79334 R12 2.53621 -0.00002 0.00000 -0.00094 -0.00094 2.53527 R13 2.57931 -0.00026 0.00000 0.01085 0.01079 2.59010 R14 2.06403 0.00000 0.00000 -0.00406 -0.00406 2.05997 R15 2.05972 0.00000 0.00000 -0.00016 -0.00016 2.05955 R16 2.04180 0.00000 0.00000 0.00031 0.00031 2.04211 R17 2.04218 0.00000 0.00000 0.00110 0.00110 2.04328 R18 2.04163 0.00000 0.00000 -0.00084 -0.00084 2.04080 R19 2.04157 0.00000 0.00000 -0.00082 -0.00082 2.04075 A1 2.33100 0.00000 0.00000 -0.01920 -0.01920 2.31180 A2 2.05176 0.02947 0.00000 0.03423 0.03423 2.08598 A3 2.07923 0.00229 0.00000 -0.00794 -0.01005 2.06918 A4 2.12407 -0.00146 0.00000 -0.00773 -0.00709 2.11699 A5 2.07120 -0.00045 0.00000 0.01039 0.01103 2.08223 A6 1.60372 0.00769 0.00000 0.01128 0.01309 1.61681 A7 1.52530 0.00629 0.00000 0.11448 0.11533 1.64064 A8 1.69786 -0.01078 0.00000 -0.06137 -0.06202 1.63584 A9 2.12329 -0.00317 0.00000 -0.02805 -0.03118 2.09211 A10 2.11825 0.00097 0.00000 0.01014 0.00995 2.12820 A11 2.03410 0.00171 0.00000 0.00925 0.01004 2.04414 A12 2.02616 0.00101 0.00000 -0.00224 -0.00400 2.02216 A13 2.10286 -0.00045 0.00000 -0.00091 -0.00007 2.10280 A14 2.15408 -0.00059 0.00000 0.00299 0.00382 2.15790 A15 2.02383 0.00111 0.00000 -0.00784 -0.00965 2.01418 A16 2.15167 -0.00056 0.00000 0.00122 0.00206 2.15373 A17 2.10734 -0.00060 0.00000 0.00618 0.00701 2.11435 A18 2.11305 -0.00119 0.00000 -0.02136 -0.02384 2.08920 A19 2.02691 0.00067 0.00000 0.00559 0.00588 2.03280 A20 2.11316 0.00079 0.00000 0.00114 0.00141 2.11457 A21 2.09484 0.00040 0.00000 -0.00206 -0.00402 2.09082 A22 2.06279 -0.00017 0.00000 0.00481 0.00573 2.06851 A23 2.11919 0.00000 0.00000 -0.00474 -0.00384 2.11535 A24 2.15281 0.00000 0.00000 0.00128 0.00128 2.15409 A25 2.15770 0.00000 0.00000 -0.00189 -0.00189 2.15581 A26 1.97266 0.00000 0.00000 0.00062 0.00062 1.97328 A27 2.15395 0.00000 0.00000 -0.00123 -0.00123 2.15272 A28 2.15754 0.00000 0.00000 0.00066 0.00066 2.15820 A29 1.97167 0.00000 0.00000 0.00056 0.00056 1.97223 D1 -1.97663 0.00000 0.00000 0.25156 0.25156 -1.72507 D2 -1.07942 0.00085 0.00000 -0.23509 -0.23586 -1.31528 D3 1.04308 -0.00251 0.00000 -0.26233 -0.26052 0.78256 D4 3.07526 -0.00017 0.00000 -0.24004 -0.24109 2.83417 D5 1.18775 0.01164 0.00000 0.00077 0.00080 1.18855 D6 -0.34989 -0.00045 0.00000 -0.14032 -0.13957 -0.48946 D7 2.92793 0.00385 0.00000 -0.06316 -0.06301 2.86492 D8 -1.81076 0.00860 0.00000 0.04321 0.04294 -1.76782 D9 2.93478 -0.00349 0.00000 -0.09789 -0.09743 2.83736 D10 -0.07058 0.00082 0.00000 -0.02073 -0.02087 -0.09145 D11 -0.00499 0.00131 0.00000 0.04757 0.04776 0.04276 D12 -3.02719 -0.00081 0.00000 0.06637 0.06644 -2.96074 D13 2.99788 0.00417 0.00000 0.00498 0.00502 3.00290 D14 -0.02431 0.00204 0.00000 0.02379 0.02371 -0.00061 D15 -1.24862 -0.01240 0.00000 0.01287 0.01398 -1.23464 D16 1.90612 -0.01030 0.00000 0.02610 0.02718 1.93330 D17 0.33282 0.00064 0.00000 0.09775 0.09682 0.42964 D18 -2.79563 0.00274 0.00000 0.11098 0.11002 -2.68560 D19 -2.93876 -0.00350 0.00000 0.02437 0.02407 -2.91469 D20 0.21598 -0.00140 0.00000 0.03760 0.03727 0.25325 D21 0.01655 -0.00198 0.00000 0.03062 0.03055 0.04710 D22 -3.09694 -0.00002 0.00000 0.04837 0.04831 -3.04863 D23 -3.13862 -0.00415 0.00000 0.01693 0.01685 -3.12177 D24 0.03108 -0.00218 0.00000 0.03468 0.03460 0.06569 D25 -0.02204 -0.00112 0.00000 -0.00765 -0.00767 -0.02972 D26 3.12478 -0.00112 0.00000 -0.01066 -0.01069 3.11409 D27 3.13369 0.00112 0.00000 0.00663 0.00666 3.14035 D28 -0.00267 0.00112 0.00000 0.00361 0.00364 0.00097 D29 -0.35792 0.00253 0.00000 -0.12194 -0.12178 -0.47970 D30 3.04200 0.00122 0.00000 -0.06075 -0.06073 2.98126 D31 2.75633 0.00061 0.00000 -0.13928 -0.13918 2.61715 D32 -0.12694 -0.00069 0.00000 -0.07809 -0.07813 -0.20507 D33 -3.13798 -0.00101 0.00000 -0.01044 -0.01055 3.13465 D34 -0.00452 -0.00101 0.00000 -0.01172 -0.01183 -0.01635 D35 0.03301 0.00102 0.00000 0.00835 0.00845 0.04147 D36 -3.11671 0.00102 0.00000 0.00707 0.00717 -3.10954 D37 0.36490 -0.00225 0.00000 0.08704 0.08665 0.45155 D38 -2.90003 -0.00006 0.00000 0.06829 0.06812 -2.83191 D39 -3.04777 -0.00092 0.00000 0.02325 0.02309 -3.02468 D40 -0.02951 0.00127 0.00000 0.00450 0.00456 -0.02496 Item Value Threshold Converged? Maximum Force 0.029475 0.000450 NO RMS Force 0.004864 0.000300 NO Maximum Displacement 0.597379 0.001800 NO RMS Displacement 0.113840 0.001200 NO Predicted change in Energy= 2.888214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.633197 -0.043512 -0.547377 2 8 0 1.987991 1.300206 -0.843144 3 8 0 0.770481 -0.993746 -1.212122 4 6 0 -0.700075 -2.002129 0.547530 5 6 0 -1.126098 -1.270777 -0.533099 6 6 0 -1.395485 0.180739 -0.383231 7 6 0 -0.675032 0.863252 0.724381 8 6 0 0.262111 0.013993 1.489566 9 6 0 0.039477 -1.335645 1.576253 10 1 0 -2.786488 0.299299 -1.999894 11 1 0 -0.761565 -3.086130 0.554526 12 1 0 -1.462412 -1.745881 -1.454197 13 6 0 -2.265698 0.798515 -1.195320 14 6 0 -0.882949 2.145101 1.061345 15 1 0 0.911502 0.525265 2.200330 16 1 0 0.523261 -1.939520 2.343784 17 1 0 -0.363713 2.638026 1.869859 18 1 0 -1.578588 2.793265 0.549299 19 1 0 -2.517173 1.846995 -1.114242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420892 0.000000 3 O 1.445375 2.623107 0.000000 4 C 3.237153 4.479408 2.505145 0.000000 5 C 3.019949 4.050140 2.033429 1.372637 0.000000 6 C 3.041405 3.593416 2.599593 2.472817 1.483889 7 C 2.787025 3.120858 3.047621 2.870943 2.517696 8 C 2.456078 3.174042 2.927985 2.424455 2.769284 9 C 2.952855 4.074052 2.902809 1.431576 2.410838 10 H 4.664863 5.013536 3.865822 4.017345 2.715423 11 H 4.025743 5.362228 3.137879 1.085766 2.147399 12 H 3.647352 4.642986 2.368569 2.157251 1.089611 13 C 4.041067 4.297627 3.525744 3.651344 2.453405 14 C 3.702567 3.547284 4.213650 4.182938 3.777512 15 H 2.897282 3.319955 3.737929 3.422959 3.853468 16 H 3.631200 4.774701 3.687828 2.174166 3.382907 17 H 4.125690 3.831535 4.896404 4.836604 4.651255 18 H 4.423297 4.109575 4.791887 4.875202 4.229984 19 H 4.595750 4.546314 4.346039 4.569364 3.463136 6 7 8 9 10 6 C 0.000000 7 C 1.487172 0.000000 8 C 2.506551 1.478170 0.000000 9 C 2.863235 2.464012 1.370621 0.000000 10 H 2.136012 3.492558 4.642380 4.842308 0.000000 11 H 3.457409 3.953980 3.396023 2.179402 4.699628 12 H 2.205291 3.489089 3.838864 3.406992 2.496742 13 C 1.341048 2.493925 3.770134 4.189283 1.080638 14 C 2.491629 1.341608 2.456860 3.637526 4.049893 15 H 3.480758 2.193115 1.090089 2.147762 5.600721 16 H 3.951416 3.451652 2.148045 1.089869 5.902058 17 H 3.489875 2.135149 2.724304 4.004850 5.129764 18 H 2.780006 2.138228 3.463615 4.551996 3.765272 19 H 2.137515 2.782402 4.226598 4.889214 1.803406 11 12 13 14 15 11 H 0.000000 12 H 2.514443 0.000000 13 C 4.518279 2.680716 0.000000 14 C 5.257127 4.669419 2.969483 0.000000 15 H 4.306971 4.914177 4.658295 2.672305 0.000000 16 H 2.483331 4.290111 5.272607 4.506240 2.499294 17 H 5.886795 5.610270 4.049280 1.079942 2.489809 18 H 5.935894 4.962997 2.737671 1.079917 3.751037 19 H 5.495695 3.759899 1.081259 2.737286 4.948653 16 17 18 19 16 H 0.000000 17 H 4.686710 0.000000 18 H 5.480620 1.801083 0.000000 19 H 5.961532 3.764037 2.131604 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 16 0 1.677769 0.202758 -0.304659 2 8 0 1.882035 1.595509 -0.498194 3 8 0 1.038637 -0.811147 -1.112506 4 6 0 -0.487026 -2.098214 0.401285 5 6 0 -0.872123 -1.367514 -0.695032 6 6 0 -1.350661 0.026529 -0.523067 7 6 0 -0.869586 0.731973 0.694552 8 6 0 0.072570 -0.031933 1.539406 9 6 0 0.024639 -1.401712 1.542554 10 1 0 -2.536602 0.056989 -2.299345 11 1 0 -0.402491 -3.179772 0.356865 12 1 0 -1.026195 -1.828852 -1.670061 13 6 0 -2.190118 0.572500 -1.415051 14 6 0 -1.287744 1.955311 1.053022 15 1 0 0.555368 0.517351 2.347790 16 1 0 0.487693 -1.981018 2.341178 17 1 0 -0.942422 2.464170 1.940766 18 1 0 -1.996339 2.536767 0.482038 19 1 0 -2.588395 1.573702 -1.325090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587240 1.0795803 0.9269216 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 347.8532979088 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996298 -0.014234 0.051683 -0.067200 Ang= -9.86 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) = 0.849239516668E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0002 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 16 0.002037536 -0.002012415 -0.001109570 2 8 -0.000208130 -0.000724770 0.000489209 3 8 0.008121953 0.004617945 -0.006065791 4 6 0.001589263 -0.001597387 -0.000931464 5 6 -0.010372237 -0.002027602 0.005860825 6 6 0.000950401 0.000674795 -0.001813089 7 6 0.001408496 -0.000491104 -0.001125863 8 6 -0.005932838 0.000996778 0.007146705 9 6 0.001771112 0.001365772 -0.001332509 10 1 0.000027156 0.000013852 0.000000426 11 1 0.000408163 0.000028474 0.000216708 12 1 -0.001072411 -0.000531526 0.000245924 13 6 0.000305359 -0.000047020 -0.000153754 14 6 0.000584710 0.000116711 -0.000511062 15 1 0.000369326 -0.000160201 -0.000729703 16 1 0.000050553 -0.000105844 -0.000237267 17 1 -0.000061228 -0.000042470 -0.000023682 18 1 0.000004541 -0.000053959 0.000058130 19 1 0.000018276 -0.000020029 0.000015825 ------------------------------------------------------------------- Cartesian Forces: Max 0.010372237 RMS 0.002621505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011770575 RMS 0.001796166 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00159 0.00147 0.00590 0.01012 0.01219 Eigenvalues --- 0.01678 0.01771 0.01915 0.02012 0.02115 Eigenvalues --- 0.02215 0.02597 0.02894 0.03490 0.04439 Eigenvalues --- 0.04480 0.06206 0.07892 0.08138 0.08546 Eigenvalues --- 0.08598 0.10201 0.10515 0.10708 0.10820 Eigenvalues --- 0.10952 0.13244 0.13666 0.14993 0.15306 Eigenvalues --- 0.17641 0.17949 0.26055 0.26372 0.26849 Eigenvalues --- 0.26889 0.27291 0.27926 0.27960 0.28042 Eigenvalues --- 0.35561 0.37406 0.37960 0.39961 0.46989 Eigenvalues --- 0.50399 0.59747 0.62037 0.73405 0.75481 Eigenvalues --- 0.77372 Eigenvectors required to have negative eigenvalues: R3 D6 D17 D18 D31 1 0.71405 0.25139 -0.23318 -0.23233 0.21598 D29 D37 D9 D38 D1 1 0.21571 -0.21412 0.18983 -0.16821 -0.13030 RFO step: Lambda0=1.060754336D-02 Lambda=-2.46673267D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.06510439 RMS(Int)= 0.00797505 Iteration 2 RMS(Cart)= 0.01212512 RMS(Int)= 0.00066735 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00066731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68510 -0.00084 0.00000 0.00626 0.00626 2.69136 R2 2.73136 -0.00099 0.00000 0.02346 0.02346 2.75483 R3 3.84262 0.01177 0.00000 -0.27166 -0.27166 3.57096 R4 2.59391 0.00126 0.00000 0.02013 0.01986 2.61377 R5 2.70529 0.00164 0.00000 -0.01971 -0.01965 2.68564 R6 2.05180 -0.00005 0.00000 -0.00208 -0.00208 2.04972 R7 2.80414 0.00048 0.00000 0.00796 0.00758 2.81173 R8 2.05907 0.00035 0.00000 -0.00045 -0.00045 2.05862 R9 2.81035 0.00058 0.00000 0.00063 0.00056 2.81091 R10 2.53421 -0.00017 0.00000 -0.00190 -0.00190 2.53231 R11 2.79334 -0.00054 0.00000 0.00163 0.00195 2.79529 R12 2.53527 -0.00018 0.00000 -0.00140 -0.00140 2.53387 R13 2.59010 -0.00033 0.00000 0.01518 0.01552 2.60561 R14 2.05997 -0.00033 0.00000 -0.00072 -0.00072 2.05925 R15 2.05955 -0.00009 0.00000 0.00058 0.00058 2.06013 R16 2.04211 -0.00002 0.00000 -0.00022 -0.00022 2.04189 R17 2.04328 -0.00002 0.00000 0.00044 0.00044 2.04373 R18 2.04080 -0.00007 0.00000 -0.00019 -0.00019 2.04060 R19 2.04075 -0.00006 0.00000 -0.00065 -0.00065 2.04010 A1 2.31180 0.00069 0.00000 -0.02264 -0.02264 2.28916 A2 2.08598 0.00592 0.00000 0.03890 0.03890 2.12488 A3 2.06918 -0.00012 0.00000 -0.01399 -0.01602 2.05316 A4 2.11699 0.00029 0.00000 -0.00298 -0.00214 2.11485 A5 2.08223 0.00006 0.00000 0.01291 0.01379 2.09603 A6 1.61681 0.00194 0.00000 0.07792 0.07872 1.69554 A7 1.64064 0.00063 0.00000 0.03219 0.03329 1.67392 A8 1.63584 -0.00244 0.00000 -0.04316 -0.04351 1.59233 A9 2.09211 -0.00042 0.00000 -0.02879 -0.03213 2.05998 A10 2.12820 0.00068 0.00000 0.00556 0.00592 2.13412 A11 2.04414 -0.00030 0.00000 0.00908 0.00933 2.05347 A12 2.02216 0.00059 0.00000 -0.00948 -0.01166 2.01050 A13 2.10280 -0.00030 0.00000 0.00201 0.00304 2.10584 A14 2.15790 -0.00031 0.00000 0.00708 0.00811 2.16601 A15 2.01418 0.00058 0.00000 -0.01016 -0.01160 2.00258 A16 2.15373 -0.00032 0.00000 0.00335 0.00404 2.15777 A17 2.11435 -0.00029 0.00000 0.00639 0.00709 2.12144 A18 2.08920 0.00024 0.00000 -0.01582 -0.01728 2.07192 A19 2.03280 0.00013 0.00000 0.00105 0.00102 2.03382 A20 2.11457 0.00032 0.00000 -0.00120 -0.00116 2.11340 A21 2.09082 0.00073 0.00000 -0.00611 -0.00751 2.08331 A22 2.06851 -0.00045 0.00000 0.00840 0.00901 2.07752 A23 2.11535 -0.00015 0.00000 -0.00454 -0.00391 2.11144 A24 2.15409 0.00001 0.00000 0.00152 0.00152 2.15561 A25 2.15581 -0.00003 0.00000 -0.00195 -0.00195 2.15386 A26 1.97328 0.00002 0.00000 0.00044 0.00044 1.97371 A27 2.15272 0.00000 0.00000 -0.00097 -0.00097 2.15175 A28 2.15820 0.00000 0.00000 0.00014 0.00014 2.15834 A29 1.97223 0.00000 0.00000 0.00080 0.00080 1.97303 D1 -1.72507 0.00038 0.00000 0.02187 0.02187 -1.70321 D2 -1.31528 0.00225 0.00000 0.10254 0.10167 -1.21361 D3 0.78256 0.00210 0.00000 0.08498 0.08567 0.86823 D4 2.83417 0.00159 0.00000 0.09280 0.09297 2.92715 D5 1.18855 0.00345 0.00000 -0.04566 -0.04613 1.14241 D6 -0.48946 0.00164 0.00000 -0.12523 -0.12427 -0.61373 D7 2.86492 0.00187 0.00000 -0.04690 -0.04665 2.81826 D8 -1.76782 0.00208 0.00000 -0.02183 -0.02246 -1.79029 D9 2.83736 0.00026 0.00000 -0.10139 -0.10060 2.73676 D10 -0.09145 0.00049 0.00000 -0.02307 -0.02298 -0.11443 D11 0.04276 0.00036 0.00000 0.01307 0.01320 0.05596 D12 -2.96074 -0.00068 0.00000 0.03164 0.03178 -2.92897 D13 3.00290 0.00173 0.00000 -0.01193 -0.01189 2.99101 D14 -0.00061 0.00069 0.00000 0.00664 0.00669 0.00608 D15 -1.23464 -0.00372 0.00000 0.03549 0.03577 -1.19887 D16 1.93330 -0.00303 0.00000 0.05126 0.05156 1.98486 D17 0.42964 -0.00116 0.00000 0.14107 0.14037 0.57001 D18 -2.68560 -0.00047 0.00000 0.15684 0.15617 -2.52944 D19 -2.91469 -0.00126 0.00000 0.06631 0.06627 -2.84842 D20 0.25325 -0.00057 0.00000 0.08208 0.08207 0.33532 D21 0.04710 -0.00089 0.00000 -0.04849 -0.04849 -0.00139 D22 -3.04863 -0.00011 0.00000 -0.03839 -0.03832 -3.08695 D23 -3.12177 -0.00160 0.00000 -0.06491 -0.06500 3.09642 D24 0.06569 -0.00082 0.00000 -0.05481 -0.05483 0.01086 D25 -0.02972 -0.00039 0.00000 -0.01404 -0.01417 -0.04389 D26 3.11409 -0.00037 0.00000 -0.01508 -0.01521 3.09888 D27 3.14035 0.00035 0.00000 0.00327 0.00341 -3.13943 D28 0.00097 0.00037 0.00000 0.00223 0.00237 0.00334 D29 -0.47970 0.00259 0.00000 -0.05907 -0.05874 -0.53845 D30 2.98126 0.00025 0.00000 -0.00599 -0.00585 2.97541 D31 2.61715 0.00183 0.00000 -0.06899 -0.06875 2.54840 D32 -0.20507 -0.00050 0.00000 -0.01591 -0.01586 -0.22093 D33 3.13465 -0.00043 0.00000 -0.00753 -0.00765 3.12700 D34 -0.01635 -0.00036 0.00000 -0.01088 -0.01100 -0.02735 D35 0.04147 0.00036 0.00000 0.00355 0.00367 0.04513 D36 -3.10954 0.00044 0.00000 0.00020 0.00032 -3.10922 D37 0.45155 -0.00240 0.00000 0.08211 0.08192 0.53348 D38 -2.83191 -0.00135 0.00000 0.06406 0.06400 -2.76791 D39 -3.02468 0.00001 0.00000 0.02673 0.02675 -2.99793 D40 -0.02496 0.00106 0.00000 0.00868 0.00883 -0.01612 Item Value Threshold Converged? Maximum Force 0.011771 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.251241 0.001800 NO RMS Displacement 0.066569 0.001200 NO Predicted change in Energy= 3.785863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.646123 -0.093403 -0.503871 2 8 0 2.005875 1.266925 -0.723987 3 8 0 0.713510 -0.965168 -1.207731 4 6 0 -0.712142 -1.984661 0.542263 5 6 0 -1.046347 -1.250768 -0.581483 6 6 0 -1.380779 0.188028 -0.402940 7 6 0 -0.649642 0.876601 0.694271 8 6 0 0.297615 0.019590 1.440107 9 6 0 0.015115 -1.323825 1.568979 10 1 0 -2.843779 0.261235 -1.957343 11 1 0 -0.820696 -3.063722 0.560867 12 1 0 -1.329461 -1.722803 -1.521572 13 6 0 -2.317064 0.771385 -1.163714 14 6 0 -0.863604 2.153767 1.042110 15 1 0 0.963300 0.524260 2.139850 16 1 0 0.463139 -1.917463 2.366067 17 1 0 -0.338746 2.644324 1.848295 18 1 0 -1.567481 2.800709 0.540614 19 1 0 -2.622188 1.802306 -1.046538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424208 0.000000 3 O 1.457792 2.624206 0.000000 4 C 3.198853 4.423101 2.476758 0.000000 5 C 2.931708 3.959185 1.889670 1.383148 0.000000 6 C 3.041632 3.568826 2.522617 2.461922 1.487903 7 C 2.765319 3.035718 2.977903 2.865978 2.512095 8 C 2.368605 3.026104 2.855479 2.417179 2.739867 9 C 2.910469 3.991592 2.885569 1.421180 2.399276 10 H 4.732607 5.104089 3.836702 3.979442 2.722113 11 H 4.005204 5.328683 3.144146 1.084667 2.154689 12 H 3.541858 4.549625 2.201417 2.170039 1.089375 13 C 4.109757 4.373411 3.493126 3.616894 2.458214 14 C 3.706556 3.484178 4.156540 4.171255 3.776282 15 H 2.799467 3.136890 3.672477 3.413806 3.820348 16 H 3.600443 4.697744 3.706964 2.170728 3.378030 17 H 4.119167 3.743142 4.845097 4.824172 4.645025 18 H 4.449054 4.089081 4.737241 4.861211 4.236171 19 H 4.701774 4.670080 4.337255 4.529204 3.467104 6 7 8 9 10 6 C 0.000000 7 C 1.487470 0.000000 8 C 2.498440 1.479201 0.000000 9 C 2.850032 2.459449 1.378831 0.000000 10 H 2.135859 3.496279 4.633510 4.808392 0.000000 11 H 3.437512 3.946289 3.395658 2.177639 4.635685 12 H 2.214779 3.482674 3.801954 3.393903 2.533666 13 C 1.340042 2.498694 3.765850 4.158915 1.080522 14 C 2.493947 1.340867 2.462020 3.625380 4.061956 15 H 3.474700 2.194407 1.089710 2.154151 5.599109 16 H 3.937071 3.440927 2.153363 1.090175 5.862960 17 H 3.491029 2.133840 2.731447 3.993674 5.141710 18 H 2.784107 2.137342 3.467319 4.535849 3.783867 19 H 2.135699 2.788958 4.229271 4.854791 1.803765 11 12 13 14 15 11 H 0.000000 12 H 2.528529 0.000000 13 C 4.463333 2.706362 0.000000 14 C 5.239811 4.670897 2.981474 0.000000 15 H 4.306907 4.869503 4.662123 2.682890 0.000000 16 H 2.494171 4.285446 5.236295 4.481966 2.502668 17 H 5.871246 5.604402 4.061261 1.079841 2.504994 18 H 5.911822 4.977090 2.754044 1.079573 3.760934 19 H 5.432067 3.784600 1.081494 2.752925 4.964091 16 17 18 19 16 H 0.000000 17 H 4.660580 0.000000 18 H 5.451316 1.801188 0.000000 19 H 5.916232 3.781952 2.151340 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 16 0 1.665606 0.187178 -0.373155 2 8 0 1.811768 1.586591 -0.593717 3 8 0 0.938339 -0.831178 -1.120947 4 6 0 -0.416493 -2.059149 0.549635 5 6 0 -0.789353 -1.398229 -0.606764 6 6 0 -1.366286 -0.032915 -0.476683 7 6 0 -0.833990 0.774350 0.653604 8 6 0 0.188023 0.090275 1.475533 9 6 0 0.121311 -1.280377 1.609839 10 1 0 -2.712603 -0.212537 -2.125035 11 1 0 -0.347834 -3.141198 0.580588 12 1 0 -0.926857 -1.917043 -1.554742 13 6 0 -2.331660 0.382949 -1.307839 14 6 0 -1.277375 2.001272 0.963438 15 1 0 0.713003 0.702577 2.208303 16 1 0 0.605381 -1.786519 2.445290 17 1 0 -0.895904 2.577215 1.793392 18 1 0 -2.042037 2.519943 0.405093 19 1 0 -2.808773 1.350360 -1.229672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2885895 1.0939540 0.9365288 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5375356485 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 0.031245 -0.022666 -0.011808 Ang= 4.63 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) = 0.112323146900E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002369427 0.003521481 0.007998798 2 8 0.000989701 0.000435061 -0.000296377 3 8 -0.001949110 -0.003159264 -0.006995369 4 6 0.008416697 -0.004703469 0.009800716 5 6 -0.003859769 0.004114582 -0.005076244 6 6 -0.001272401 0.002943127 -0.001663023 7 6 -0.000465882 -0.000485529 0.000143567 8 6 0.001403032 0.007107565 0.001198753 9 6 -0.001970876 -0.008353944 -0.005333113 10 1 -0.000026029 -0.000022888 0.000049415 11 1 -0.000020484 0.000132545 0.000582867 12 1 -0.004170969 -0.001578838 0.000091479 13 6 0.000881818 -0.000099986 -0.000086462 14 6 0.000683334 0.000124542 -0.000967906 15 1 -0.000599589 0.000014310 0.000559776 16 1 -0.000631334 0.000022962 0.000124355 17 1 -0.000025731 -0.000055440 -0.000013626 18 1 0.000121636 0.000006685 -0.000045157 19 1 0.000126528 0.000036499 -0.000072449 ------------------------------------------------------------------- Cartesian Forces: Max 0.009800716 RMS 0.003205652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009451277 RMS 0.002201779 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02754 0.00241 0.00612 0.01029 0.01455 Eigenvalues --- 0.01690 0.01767 0.01917 0.02015 0.02160 Eigenvalues --- 0.02306 0.02659 0.02942 0.03559 0.04440 Eigenvalues --- 0.04480 0.06201 0.07875 0.08176 0.08546 Eigenvalues --- 0.08597 0.10186 0.10487 0.10697 0.10812 Eigenvalues --- 0.10931 0.13206 0.13590 0.14983 0.15283 Eigenvalues --- 0.17558 0.17937 0.26055 0.26370 0.26849 Eigenvalues --- 0.26889 0.27284 0.27924 0.27948 0.28041 Eigenvalues --- 0.35477 0.37321 0.37901 0.39920 0.46957 Eigenvalues --- 0.50389 0.59592 0.61908 0.73359 0.75479 Eigenvalues --- 0.77363 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D6 D37 1 -0.75068 0.21459 0.21313 -0.21066 0.19982 D9 D29 D38 D31 R2 1 -0.19027 -0.18120 0.17963 -0.16429 0.11594 RFO step: Lambda0=3.810105383D-08 Lambda=-3.24270287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08985507 RMS(Int)= 0.00404527 Iteration 2 RMS(Cart)= 0.00714595 RMS(Int)= 0.00024753 Iteration 3 RMS(Cart)= 0.00007715 RMS(Int)= 0.00024547 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69136 0.00071 0.00000 0.00432 0.00432 2.69568 R2 2.75483 0.00823 0.00000 0.02304 0.02304 2.77787 R3 3.57096 0.00120 0.00000 0.02367 0.02367 3.59462 R4 2.61377 0.00945 0.00000 0.01797 0.01817 2.63194 R5 2.68564 -0.00483 0.00000 -0.02212 -0.02197 2.66368 R6 2.04972 -0.00012 0.00000 -0.00153 -0.00153 2.04819 R7 2.81173 0.00195 0.00000 0.00102 0.00108 2.81281 R8 2.05862 0.00169 0.00000 0.00586 0.00586 2.06448 R9 2.81091 0.00017 0.00000 0.00041 0.00025 2.81116 R10 2.53231 -0.00066 0.00000 -0.00110 -0.00110 2.53122 R11 2.79529 0.00081 0.00000 0.00286 0.00266 2.79794 R12 2.53387 -0.00032 0.00000 0.00035 0.00035 2.53422 R13 2.60561 0.00697 0.00000 0.01716 0.01711 2.62273 R14 2.05925 0.00000 0.00000 0.00132 0.00132 2.06057 R15 2.06013 -0.00018 0.00000 0.00062 0.00062 2.06075 R16 2.04189 -0.00001 0.00000 -0.00004 -0.00004 2.04185 R17 2.04373 -0.00001 0.00000 -0.00009 -0.00009 2.04364 R18 2.04060 -0.00005 0.00000 0.00054 0.00054 2.04114 R19 2.04010 -0.00005 0.00000 0.00009 0.00009 2.04019 A1 2.28916 0.00101 0.00000 -0.00532 -0.00532 2.28384 A2 2.12488 -0.00899 0.00000 -0.00929 -0.00929 2.11559 A3 2.05316 -0.00167 0.00000 0.00124 0.00070 2.05386 A4 2.11485 0.00144 0.00000 0.00042 0.00010 2.11495 A5 2.09603 0.00034 0.00000 0.00774 0.00744 2.10347 A6 1.69554 -0.00380 0.00000 -0.00017 0.00008 1.69561 A7 1.67392 -0.00120 0.00000 -0.03778 -0.03764 1.63629 A8 1.59233 0.00413 0.00000 0.07359 0.07378 1.66611 A9 2.05998 0.00183 0.00000 0.01417 0.01373 2.07370 A10 2.13412 -0.00035 0.00000 -0.01808 -0.01855 2.11557 A11 2.05347 -0.00125 0.00000 -0.00693 -0.00676 2.04670 A12 2.01050 -0.00072 0.00000 -0.00280 -0.00340 2.00709 A13 2.10584 0.00039 0.00000 0.00035 0.00065 2.10649 A14 2.16601 0.00035 0.00000 0.00230 0.00259 2.16860 A15 2.00258 0.00061 0.00000 0.00759 0.00663 2.00921 A16 2.15777 -0.00060 0.00000 -0.00477 -0.00440 2.15337 A17 2.12144 0.00001 0.00000 -0.00171 -0.00134 2.12010 A18 2.07192 0.00090 0.00000 0.01320 0.01248 2.08440 A19 2.03382 -0.00032 0.00000 -0.00497 -0.00462 2.02920 A20 2.11340 -0.00025 0.00000 -0.00943 -0.00906 2.10434 A21 2.08331 0.00084 0.00000 0.00825 0.00770 2.09101 A22 2.07752 -0.00048 0.00000 0.00632 0.00640 2.08391 A23 2.11144 -0.00025 0.00000 -0.01025 -0.01021 2.10123 A24 2.15561 0.00000 0.00000 0.00025 0.00025 2.15586 A25 2.15386 -0.00003 0.00000 -0.00008 -0.00008 2.15378 A26 1.97371 0.00003 0.00000 -0.00017 -0.00017 1.97354 A27 2.15175 -0.00005 0.00000 0.00006 0.00006 2.15180 A28 2.15834 0.00003 0.00000 0.00031 0.00031 2.15865 A29 1.97303 0.00002 0.00000 -0.00039 -0.00039 1.97264 D1 -1.70321 -0.00158 0.00000 -0.18358 -0.18358 -1.88678 D2 -1.21361 0.00141 0.00000 0.16798 0.16839 -1.04521 D3 0.86823 0.00232 0.00000 0.17486 0.17522 1.04345 D4 2.92715 0.00150 0.00000 0.17433 0.17355 3.10070 D5 1.14241 -0.00132 0.00000 0.00508 0.00515 1.14756 D6 -0.61373 0.00180 0.00000 0.04560 0.04570 -0.56803 D7 2.81826 0.00110 0.00000 0.08967 0.08940 2.90766 D8 -1.79029 -0.00197 0.00000 -0.04648 -0.04635 -1.83663 D9 2.73676 0.00115 0.00000 -0.00596 -0.00580 2.73095 D10 -0.11443 0.00045 0.00000 0.03811 0.03790 -0.07653 D11 0.05596 -0.00040 0.00000 -0.03557 -0.03559 0.02037 D12 -2.92897 -0.00119 0.00000 -0.06544 -0.06562 -2.99459 D13 2.99101 0.00038 0.00000 0.01451 0.01465 3.00566 D14 0.00608 -0.00041 0.00000 -0.01536 -0.01539 -0.00931 D15 -1.19887 0.00296 0.00000 0.02601 0.02609 -1.17278 D16 1.98486 0.00271 0.00000 0.02978 0.02989 2.01475 D17 0.57001 -0.00170 0.00000 0.00753 0.00743 0.57744 D18 -2.52944 -0.00195 0.00000 0.01130 0.01123 -2.51820 D19 -2.84842 -0.00091 0.00000 -0.03658 -0.03673 -2.88515 D20 0.33532 -0.00116 0.00000 -0.03282 -0.03293 0.30239 D21 -0.00139 0.00049 0.00000 -0.06556 -0.06552 -0.06692 D22 -3.08695 -0.00003 0.00000 -0.08790 -0.08785 3.10839 D23 3.09642 0.00075 0.00000 -0.06953 -0.06954 3.02688 D24 0.01086 0.00023 0.00000 -0.09187 -0.09186 -0.08100 D25 -0.04389 0.00017 0.00000 -0.00464 -0.00468 -0.04857 D26 3.09888 0.00025 0.00000 -0.00137 -0.00141 3.09746 D27 -3.13943 -0.00007 0.00000 -0.00039 -0.00035 -3.13978 D28 0.00334 0.00000 0.00000 0.00287 0.00291 0.00625 D29 -0.53845 0.00112 0.00000 0.08175 0.08184 -0.45660 D30 2.97541 0.00028 0.00000 0.08724 0.08727 3.06268 D31 2.54840 0.00160 0.00000 0.10345 0.10358 2.65198 D32 -0.22093 0.00076 0.00000 0.10894 0.10901 -0.11192 D33 3.12700 0.00026 0.00000 0.00787 0.00779 3.13480 D34 -0.02735 0.00018 0.00000 0.00516 0.00509 -0.02227 D35 0.04513 -0.00031 0.00000 -0.01621 -0.01614 0.02899 D36 -3.10922 -0.00038 0.00000 -0.01892 -0.01885 -3.12807 D37 0.53348 -0.00147 0.00000 -0.03041 -0.03040 0.50308 D38 -2.76791 -0.00068 0.00000 0.00162 0.00149 -2.76642 D39 -2.99793 -0.00059 0.00000 -0.03487 -0.03481 -3.03273 D40 -0.01612 0.00020 0.00000 -0.00284 -0.00292 -0.01904 Item Value Threshold Converged? Maximum Force 0.009451 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.394749 0.001800 NO RMS Displacement 0.088426 0.001200 NO Predicted change in Energy=-1.981488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.660034 -0.113204 -0.411691 2 8 0 2.155558 1.220453 -0.515095 3 8 0 0.694083 -0.847173 -1.241800 4 6 0 -0.662980 -2.001248 0.502981 5 6 0 -1.051884 -1.247566 -0.601783 6 6 0 -1.413235 0.182671 -0.403283 7 6 0 -0.655853 0.879157 0.671074 8 6 0 0.277499 0.023280 1.438229 9 6 0 0.029394 -1.338697 1.536661 10 1 0 -2.936438 0.228802 -1.899247 11 1 0 -0.753827 -3.081288 0.505527 12 1 0 -1.392748 -1.726800 -1.522465 13 6 0 -2.392678 0.746548 -1.122235 14 6 0 -0.819796 2.176835 0.966994 15 1 0 0.897902 0.528907 2.178792 16 1 0 0.467491 -1.922116 2.347149 17 1 0 -0.273450 2.679630 1.751451 18 1 0 -1.498680 2.830049 0.439726 19 1 0 -2.717647 1.769078 -0.986737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426491 0.000000 3 O 1.469983 2.634214 0.000000 4 C 3.130133 4.400000 2.493547 0.000000 5 C 2.945744 4.048001 1.902193 1.392763 0.000000 6 C 3.087490 3.718303 2.490879 2.480665 1.488474 7 C 2.742351 3.070425 2.908888 2.885315 2.509972 8 C 2.313490 2.962398 2.848471 2.420312 2.746628 9 C 2.820797 3.908904 2.898837 1.409556 2.398001 10 H 4.843278 5.369140 3.843259 3.989039 2.722980 11 H 3.934150 5.292557 3.184473 1.083856 2.162755 12 H 3.627256 4.721395 2.281969 2.170326 1.092478 13 C 4.203394 4.612988 3.475966 3.630919 2.458677 14 C 3.646177 3.458899 4.039211 4.206695 3.773785 15 H 2.775564 3.052370 3.692639 3.412679 3.832639 16 H 3.507922 4.573592 3.753318 2.164528 3.385220 17 H 4.027091 3.628568 4.725887 4.860148 4.643979 18 H 4.400582 4.105598 4.599750 4.903451 4.232176 19 H 4.799765 4.926617 4.306939 4.544917 3.467434 6 7 8 9 10 6 C 0.000000 7 C 1.487604 0.000000 8 C 2.505027 1.480607 0.000000 9 C 2.856418 2.477434 1.387887 0.000000 10 H 2.135458 3.497225 4.637928 4.801945 0.000000 11 H 3.451692 3.965114 3.401751 2.171012 4.637178 12 H 2.213383 3.485060 3.823378 3.395786 2.519786 13 C 1.339462 2.500022 3.769475 4.157452 1.080502 14 C 2.491289 1.341050 2.462502 3.661231 4.060831 15 H 3.482578 2.193180 1.090408 2.157448 5.605589 16 H 3.941083 3.452282 2.155643 1.090503 5.851928 17 H 3.489527 2.134280 2.730906 4.035444 5.140590 18 H 2.779672 2.137723 3.468396 4.573480 3.782119 19 H 2.135087 2.791289 4.230741 4.855104 1.803606 11 12 13 14 15 11 H 0.000000 12 H 2.521033 0.000000 13 C 4.470769 2.697684 0.000000 14 C 5.278746 4.665195 2.980698 0.000000 15 H 4.308309 4.902509 4.666055 2.671068 0.000000 16 H 2.495369 4.297970 5.228667 4.512575 2.494215 17 H 5.913650 5.602498 4.060296 1.080125 2.486020 18 H 5.958442 4.962488 2.753167 1.079622 3.750094 19 H 5.441460 3.776708 1.081448 2.754119 4.962942 16 17 18 19 16 H 0.000000 17 H 4.698927 0.000000 18 H 5.485176 1.801232 0.000000 19 H 5.906336 3.781650 2.155536 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 16 0 1.642951 0.032043 -0.445150 2 8 0 2.005523 1.398670 -0.634229 3 8 0 0.737528 -0.837290 -1.210211 4 6 0 -0.470161 -2.012940 0.627480 5 6 0 -0.949831 -1.364714 -0.508085 6 6 0 -1.443874 0.033622 -0.381068 7 6 0 -0.737990 0.859908 0.634780 8 6 0 0.287274 0.142555 1.426256 9 6 0 0.173569 -1.228920 1.606139 10 1 0 -2.991139 -0.151973 -1.841104 11 1 0 -0.456302 -3.094769 0.692268 12 1 0 -1.259402 -1.926537 -1.392408 13 6 0 -2.485960 0.459180 -1.107095 14 6 0 -1.021030 2.150944 0.861782 15 1 0 0.869238 0.746867 2.122758 16 1 0 0.680460 -1.720219 2.437333 17 1 0 -0.511699 2.747914 1.603994 18 1 0 -1.769174 2.704982 0.315059 19 1 0 -2.905588 1.452182 -1.021126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3258568 1.0841874 0.9193681 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4287697933 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998624 0.017453 -0.032473 0.037292 Ang= 6.01 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) = 0.977666341663E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000084523 0.003107909 0.002199109 2 8 0.000364926 0.000097508 -0.000239537 3 8 -0.002391112 -0.003943131 -0.001792826 4 6 0.002052365 -0.000583855 0.002649806 5 6 -0.000072660 0.002407998 -0.002903521 6 6 -0.000579303 0.000425266 0.001136856 7 6 -0.000514925 -0.000787263 0.000726041 8 6 0.000978446 0.001057915 -0.001242518 9 6 -0.000962015 -0.002184943 0.000143331 10 1 -0.000062382 -0.000006303 0.000042753 11 1 0.000245776 -0.000126977 -0.000204285 12 1 0.000173706 0.000047789 0.000281765 13 6 0.000584266 0.000367219 -0.000597322 14 6 0.000486432 0.000191150 -0.000493738 15 1 -0.000328878 0.000019887 0.000375549 16 1 0.000041032 -0.000119416 -0.000008256 17 1 -0.000014103 -0.000004066 0.000009862 18 1 0.000015139 -0.000003692 0.000005433 19 1 0.000067813 0.000037004 -0.000088502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943131 RMS 0.001180382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003342690 RMS 0.000783665 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02765 0.00229 0.00946 0.01048 0.01472 Eigenvalues --- 0.01693 0.01830 0.01936 0.02007 0.02166 Eigenvalues --- 0.02375 0.02783 0.02959 0.03628 0.04441 Eigenvalues --- 0.04480 0.06205 0.07860 0.08156 0.08546 Eigenvalues --- 0.08596 0.10194 0.10500 0.10711 0.10817 Eigenvalues --- 0.10931 0.13225 0.13653 0.14987 0.15311 Eigenvalues --- 0.17650 0.17942 0.26058 0.26372 0.26849 Eigenvalues --- 0.26889 0.27287 0.27925 0.27956 0.28042 Eigenvalues --- 0.35536 0.37349 0.37922 0.39910 0.46980 Eigenvalues --- 0.50396 0.59663 0.61957 0.73378 0.75477 Eigenvalues --- 0.77368 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D6 D37 1 -0.74501 0.21874 0.21747 -0.20303 0.19572 D9 D38 D29 D31 R2 1 -0.18894 0.17875 -0.16460 -0.14303 0.11616 RFO step: Lambda0=7.749726815D-05 Lambda=-6.22092338D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04285539 RMS(Int)= 0.00079614 Iteration 2 RMS(Cart)= 0.00118705 RMS(Int)= 0.00007847 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00007847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69568 0.00024 0.00000 -0.00211 -0.00211 2.69357 R2 2.77787 0.00289 0.00000 0.00138 0.00138 2.77924 R3 3.59462 -0.00215 0.00000 0.00676 0.00676 3.60138 R4 2.63194 0.00286 0.00000 0.00093 0.00095 2.63290 R5 2.66368 -0.00144 0.00000 0.00063 0.00064 2.66432 R6 2.04819 0.00011 0.00000 0.00077 0.00077 2.04896 R7 2.81281 0.00026 0.00000 -0.00084 -0.00082 2.81199 R8 2.06448 -0.00031 0.00000 -0.00206 -0.00206 2.06242 R9 2.81116 0.00008 0.00000 -0.00131 -0.00133 2.80984 R10 2.53122 0.00008 0.00000 0.00045 0.00045 2.53167 R11 2.79794 0.00021 0.00000 -0.00166 -0.00169 2.79625 R12 2.53422 0.00001 0.00000 0.00102 0.00102 2.53523 R13 2.62273 0.00116 0.00000 -0.00114 -0.00115 2.62157 R14 2.06057 0.00008 0.00000 -0.00003 -0.00003 2.06055 R15 2.06075 0.00007 0.00000 -0.00020 -0.00020 2.06055 R16 2.04185 0.00000 0.00000 0.00018 0.00018 2.04203 R17 2.04364 0.00000 0.00000 0.00003 0.00003 2.04367 R18 2.04114 0.00000 0.00000 0.00009 0.00009 2.04123 R19 2.04019 -0.00001 0.00000 0.00012 0.00012 2.04031 A1 2.28384 0.00000 0.00000 0.00427 0.00427 2.28811 A2 2.11559 -0.00334 0.00000 -0.02341 -0.02341 2.09219 A3 2.05386 0.00050 0.00000 0.00419 0.00402 2.05788 A4 2.11495 -0.00027 0.00000 -0.00331 -0.00323 2.11172 A5 2.10347 -0.00024 0.00000 -0.00059 -0.00051 2.10296 A6 1.69561 0.00031 0.00000 -0.01694 -0.01697 1.67864 A7 1.63629 -0.00108 0.00000 0.01680 0.01684 1.65312 A8 1.66611 0.00024 0.00000 -0.01059 -0.01067 1.65543 A9 2.07370 0.00012 0.00000 0.00300 0.00289 2.07659 A10 2.11557 -0.00064 0.00000 -0.00267 -0.00272 2.11285 A11 2.04670 0.00069 0.00000 0.00348 0.00356 2.05027 A12 2.00709 -0.00078 0.00000 0.00147 0.00121 2.00830 A13 2.10649 0.00056 0.00000 -0.00046 -0.00041 2.10608 A14 2.16860 0.00023 0.00000 -0.00024 -0.00018 2.16842 A15 2.00921 0.00063 0.00000 0.00168 0.00127 2.01048 A16 2.15337 -0.00035 0.00000 -0.00165 -0.00166 2.15171 A17 2.12010 -0.00027 0.00000 0.00090 0.00089 2.12099 A18 2.08440 0.00046 0.00000 0.01047 0.01024 2.09464 A19 2.02920 -0.00023 0.00000 -0.00165 -0.00155 2.02765 A20 2.10434 -0.00026 0.00000 -0.00476 -0.00469 2.09965 A21 2.09101 -0.00075 0.00000 -0.00032 -0.00052 2.09049 A22 2.08391 0.00030 0.00000 -0.00031 -0.00020 2.08371 A23 2.10123 0.00041 0.00000 0.00072 0.00081 2.10204 A24 2.15586 0.00002 0.00000 -0.00023 -0.00023 2.15563 A25 2.15378 0.00000 0.00000 0.00055 0.00055 2.15432 A26 1.97354 -0.00002 0.00000 -0.00030 -0.00030 1.97324 A27 2.15180 0.00000 0.00000 0.00037 0.00037 2.15217 A28 2.15865 0.00001 0.00000 0.00017 0.00017 2.15882 A29 1.97264 0.00000 0.00000 -0.00049 -0.00049 1.97215 D1 -1.88678 -0.00078 0.00000 -0.02254 -0.02254 -1.90932 D2 -1.04521 -0.00179 0.00000 -0.07540 -0.07520 -1.12042 D3 1.04345 -0.00182 0.00000 -0.07178 -0.07187 0.97158 D4 3.10070 -0.00124 0.00000 -0.06717 -0.06728 3.03342 D5 1.14756 -0.00063 0.00000 0.03794 0.03792 1.18548 D6 -0.56803 0.00042 0.00000 0.02756 0.02758 -0.54045 D7 2.90766 -0.00030 0.00000 0.01378 0.01383 2.92149 D8 -1.83663 -0.00056 0.00000 0.03593 0.03588 -1.80076 D9 2.73095 0.00049 0.00000 0.02555 0.02554 2.75649 D10 -0.07653 -0.00023 0.00000 0.01176 0.01178 -0.06475 D11 0.02037 -0.00051 0.00000 -0.01919 -0.01924 0.00113 D12 -2.99459 -0.00018 0.00000 -0.02000 -0.02005 -3.01464 D13 3.00566 -0.00058 0.00000 -0.01745 -0.01747 2.98819 D14 -0.00931 -0.00025 0.00000 -0.01825 -0.01828 -0.02759 D15 -1.17278 -0.00012 0.00000 0.01429 0.01428 -1.15851 D16 2.01475 -0.00050 0.00000 -0.00326 -0.00326 2.01150 D17 0.57744 -0.00035 0.00000 0.00484 0.00483 0.58227 D18 -2.51820 -0.00074 0.00000 -0.01271 -0.01271 -2.53091 D19 -2.88515 0.00009 0.00000 0.01691 0.01690 -2.86825 D20 0.30239 -0.00030 0.00000 -0.00064 -0.00064 0.30175 D21 -0.06692 -0.00021 0.00000 -0.04189 -0.04186 -0.10878 D22 3.10839 -0.00049 0.00000 -0.07267 -0.07263 3.03576 D23 3.02688 0.00020 0.00000 -0.02364 -0.02363 3.00325 D24 -0.08100 -0.00008 0.00000 -0.05442 -0.05439 -0.13540 D25 -0.04857 0.00026 0.00000 0.01228 0.01227 -0.03630 D26 3.09746 0.00030 0.00000 0.00838 0.00837 3.10583 D27 -3.13978 -0.00014 0.00000 -0.00700 -0.00698 3.13642 D28 0.00625 -0.00010 0.00000 -0.01090 -0.01088 -0.00463 D29 -0.45660 -0.00005 0.00000 0.04984 0.04987 -0.40674 D30 3.06268 0.00010 0.00000 0.03975 0.03971 3.10239 D31 2.65198 0.00023 0.00000 0.07991 0.07998 2.73197 D32 -0.11192 0.00038 0.00000 0.06982 0.06983 -0.04210 D33 3.13480 0.00014 0.00000 0.01160 0.01159 -3.13680 D34 -0.02227 0.00015 0.00000 0.01602 0.01602 -0.00625 D35 0.02899 -0.00017 0.00000 -0.02108 -0.02107 0.00792 D36 -3.12807 -0.00016 0.00000 -0.01665 -0.01665 3.13847 D37 0.50308 0.00013 0.00000 -0.01927 -0.01934 0.48373 D38 -2.76642 -0.00021 0.00000 -0.01853 -0.01860 -2.78502 D39 -3.03273 0.00000 0.00000 -0.00786 -0.00789 -3.04062 D40 -0.01904 -0.00035 0.00000 -0.00712 -0.00715 -0.02619 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.135704 0.001800 NO RMS Displacement 0.042932 0.001200 NO Predicted change in Energy=-2.875122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.621196 -0.058210 -0.405831 2 8 0 2.110441 1.270824 -0.567097 3 8 0 0.705691 -0.858460 -1.233143 4 6 0 -0.648604 -2.013566 0.492080 5 6 0 -1.049428 -1.248455 -0.601145 6 6 0 -1.421559 0.176218 -0.386458 7 6 0 -0.661837 0.870982 0.686388 8 6 0 0.245526 0.008514 1.475305 9 6 0 0.014627 -1.357417 1.549150 10 1 0 -2.940982 0.228029 -1.886307 11 1 0 -0.710445 -3.095817 0.468879 12 1 0 -1.378613 -1.720562 -1.528440 13 6 0 -2.399439 0.742942 -1.105743 14 6 0 -0.778549 2.183277 0.939603 15 1 0 0.838938 0.508375 2.241439 16 1 0 0.444077 -1.947235 2.359488 17 1 0 -0.223670 2.689252 1.716053 18 1 0 -1.426868 2.844925 0.384966 19 1 0 -2.727757 1.763700 -0.964939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425377 0.000000 3 O 1.470712 2.636435 0.000000 4 C 3.127564 4.418303 2.478866 0.000000 5 C 2.930370 4.041373 1.905771 1.393268 0.000000 6 C 3.051834 3.702137 2.512494 2.482829 1.488040 7 C 2.696030 3.068651 2.923303 2.891116 2.509976 8 C 2.331436 3.040188 2.880813 2.419712 2.751094 9 C 2.844460 3.972227 2.909928 1.409896 2.401636 10 H 4.804915 5.323965 3.860739 3.992051 2.722062 11 H 3.927942 5.300773 3.147711 1.084265 2.161622 12 H 3.608673 4.695324 2.274806 2.168240 1.091386 13 C 4.158993 4.572506 3.496076 3.635491 2.458212 14 C 3.548695 3.383634 4.021935 4.222636 3.771480 15 H 2.817976 3.175835 3.736136 3.410752 3.838315 16 H 3.549791 4.658065 3.763093 2.164617 3.388835 17 H 3.931218 3.559886 4.706138 4.878031 4.642932 18 H 4.283019 3.987076 4.569589 4.921595 4.227366 19 H 4.748194 4.879484 4.328535 4.551211 3.467305 6 7 8 9 10 6 C 0.000000 7 C 1.486901 0.000000 8 C 2.504687 1.479713 0.000000 9 C 2.856789 2.483490 1.387276 0.000000 10 H 2.135621 3.496662 4.637074 4.801211 0.000000 11 H 3.455936 3.973055 3.400536 2.171348 4.644368 12 H 2.214439 3.483580 3.827534 3.397728 2.523107 13 C 1.339700 2.499477 3.767895 4.157845 1.080595 14 C 2.490017 1.341588 2.462783 3.679292 4.060157 15 H 3.482243 2.191345 1.090395 2.154050 5.603987 16 H 3.940796 3.458997 2.155494 1.090395 5.849545 17 H 3.488672 2.135019 2.732117 4.057114 5.139883 18 H 2.777970 2.138359 3.468569 4.592701 3.781449 19 H 2.135625 2.791389 4.227988 4.856200 1.803515 11 12 13 14 15 11 H 0.000000 12 H 2.515365 0.000000 13 C 4.479755 2.699927 0.000000 14 C 5.300477 4.657388 2.980819 0.000000 15 H 4.304969 4.908939 4.663232 2.667647 0.000000 16 H 2.495309 4.299950 5.227854 4.535639 2.489954 17 H 5.937964 5.595274 4.060126 1.080175 2.482215 18 H 5.984373 4.950466 2.754348 1.079684 3.746977 19 H 5.453466 3.778597 1.081464 2.757306 4.957622 16 17 18 19 16 H 0.000000 17 H 4.728309 0.000000 18 H 5.510351 1.801031 0.000000 19 H 5.906216 3.783493 2.164163 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 16 0 1.614579 -0.002669 -0.430803 2 8 0 2.050240 1.340493 -0.625263 3 8 0 0.718844 -0.853616 -1.228640 4 6 0 -0.565796 -2.024454 0.538735 5 6 0 -1.010980 -1.297267 -0.563175 6 6 0 -1.434349 0.116256 -0.370888 7 6 0 -0.686770 0.860828 0.676781 8 6 0 0.263976 0.049513 1.468866 9 6 0 0.086629 -1.322447 1.572821 10 1 0 -2.975601 0.080103 -1.848762 11 1 0 -0.586458 -3.108522 0.537620 12 1 0 -1.334859 -1.800094 -1.476077 13 6 0 -2.443245 0.630820 -1.086533 14 6 0 -0.850087 2.172563 0.905993 15 1 0 0.848531 0.586874 2.216194 16 1 0 0.549719 -1.879102 2.388077 17 1 0 -0.304121 2.714775 1.664086 18 1 0 -1.531016 2.797801 0.348202 19 1 0 -2.808406 1.640982 -0.960861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3107362 1.0987253 0.9260552 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4470243174 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999509 -0.018325 0.000983 0.025411 Ang= -3.59 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) = 0.975702017155E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002841173 -0.000562253 -0.000426384 2 8 -0.001005720 -0.000025439 0.000818834 3 8 -0.001212180 0.000230800 0.000414265 4 6 -0.000137256 -0.000161190 0.000888094 5 6 0.000239319 -0.000487796 -0.000626410 6 6 -0.000111865 0.000244239 -0.000293594 7 6 0.000016652 -0.000144286 0.000390579 8 6 -0.000602563 0.000894781 -0.000636819 9 6 0.000073801 0.000002090 -0.000214665 10 1 -0.000005632 -0.000015355 0.000000239 11 1 0.000063825 -0.000002804 0.000023690 12 1 -0.000565811 0.000044188 -0.000053000 13 6 0.000349881 0.000159817 -0.000100666 14 6 -0.000392915 -0.000053408 0.000211191 15 1 0.000271823 -0.000063483 -0.000309228 16 1 0.000176168 -0.000016101 -0.000122974 17 1 -0.000018756 -0.000006377 -0.000017761 18 1 0.000009808 -0.000029160 0.000025457 19 1 0.000010250 -0.000008261 0.000029153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841173 RMS 0.000535315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437813 RMS 0.000514196 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02761 0.00014 0.00949 0.01045 0.01417 Eigenvalues --- 0.01691 0.01829 0.01936 0.02003 0.02161 Eigenvalues --- 0.02381 0.02835 0.03303 0.04207 0.04473 Eigenvalues --- 0.04486 0.06274 0.07872 0.08265 0.08549 Eigenvalues --- 0.08598 0.10195 0.10508 0.10713 0.10819 Eigenvalues --- 0.10937 0.13268 0.13763 0.14990 0.15315 Eigenvalues --- 0.17912 0.17966 0.26057 0.26375 0.26849 Eigenvalues --- 0.26889 0.27286 0.27927 0.27962 0.28042 Eigenvalues --- 0.35582 0.37363 0.37932 0.39907 0.46995 Eigenvalues --- 0.50411 0.59694 0.61966 0.73384 0.75475 Eigenvalues --- 0.77369 Eigenvectors required to have negative eigenvalues: R3 D18 D17 D6 D37 1 -0.74537 0.22221 0.21940 -0.20312 0.19807 D9 D38 D29 D31 R2 1 -0.19141 0.18130 -0.16480 -0.14663 0.11401 RFO step: Lambda0=9.870437337D-07 Lambda=-3.28012159D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01583196 RMS(Int)= 0.00046216 Iteration 2 RMS(Cart)= 0.00069581 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69357 -0.00046 0.00000 0.00132 0.00132 2.69489 R2 2.77924 0.00104 0.00000 0.00312 0.00312 2.78236 R3 3.60138 0.00023 0.00000 -0.00166 -0.00166 3.59973 R4 2.63290 0.00030 0.00000 0.00080 0.00080 2.63370 R5 2.66432 0.00004 0.00000 -0.00052 -0.00052 2.66380 R6 2.04896 0.00000 0.00000 -0.00021 -0.00021 2.04875 R7 2.81199 0.00042 0.00000 0.00062 0.00063 2.81261 R8 2.06242 0.00020 0.00000 0.00054 0.00054 2.06297 R9 2.80984 -0.00050 0.00000 -0.00072 -0.00071 2.80912 R10 2.53167 -0.00016 0.00000 -0.00005 -0.00005 2.53162 R11 2.79625 -0.00081 0.00000 -0.00205 -0.00205 2.79420 R12 2.53523 -0.00001 0.00000 0.00004 0.00004 2.53527 R13 2.62157 0.00047 0.00000 0.00056 0.00056 2.62213 R14 2.06055 -0.00010 0.00000 0.00017 0.00017 2.06071 R15 2.06055 -0.00001 0.00000 0.00030 0.00030 2.06085 R16 2.04203 0.00001 0.00000 -0.00010 -0.00010 2.04193 R17 2.04367 -0.00001 0.00000 0.00006 0.00006 2.04373 R18 2.04123 -0.00003 0.00000 -0.00006 -0.00006 2.04118 R19 2.04031 -0.00004 0.00000 -0.00021 -0.00021 2.04009 A1 2.28811 0.00044 0.00000 -0.00415 -0.00415 2.28396 A2 2.09219 0.00080 0.00000 0.01690 0.01690 2.10908 A3 2.05788 -0.00073 0.00000 -0.00162 -0.00163 2.05625 A4 2.11172 0.00035 0.00000 -0.00001 -0.00002 2.11171 A5 2.10296 0.00035 0.00000 0.00058 0.00057 2.10352 A6 1.67864 -0.00114 0.00000 -0.01040 -0.01040 1.66825 A7 1.65312 0.00075 0.00000 0.00089 0.00090 1.65402 A8 1.65543 0.00046 0.00000 0.01371 0.01372 1.66915 A9 2.07659 0.00007 0.00000 0.00170 0.00169 2.07828 A10 2.11285 0.00067 0.00000 0.00179 0.00180 2.11465 A11 2.05027 -0.00076 0.00000 -0.00476 -0.00478 2.04549 A12 2.00830 0.00038 0.00000 0.00061 0.00061 2.00891 A13 2.10608 -0.00003 0.00000 -0.00003 -0.00004 2.10605 A14 2.16842 -0.00036 0.00000 -0.00046 -0.00046 2.16796 A15 2.01048 -0.00029 0.00000 -0.00015 -0.00016 2.01032 A16 2.15171 0.00001 0.00000 -0.00049 -0.00050 2.15121 A17 2.12099 0.00028 0.00000 0.00066 0.00065 2.12164 A18 2.09464 0.00021 0.00000 0.00135 0.00135 2.09599 A19 2.02765 -0.00002 0.00000 0.00001 0.00001 2.02765 A20 2.09965 -0.00017 0.00000 -0.00069 -0.00069 2.09896 A21 2.09049 0.00035 0.00000 0.00113 0.00113 2.09162 A22 2.08371 -0.00019 0.00000 -0.00055 -0.00055 2.08316 A23 2.10204 -0.00014 0.00000 -0.00064 -0.00064 2.10140 A24 2.15563 0.00001 0.00000 0.00041 0.00041 2.15603 A25 2.15432 -0.00003 0.00000 -0.00058 -0.00058 2.15375 A26 1.97324 0.00003 0.00000 0.00017 0.00017 1.97340 A27 2.15217 0.00001 0.00000 -0.00026 -0.00026 2.15191 A28 2.15882 -0.00001 0.00000 0.00000 0.00000 2.15882 A29 1.97215 0.00000 0.00000 0.00026 0.00026 1.97241 D1 -1.90932 0.00244 0.00000 0.07833 0.07833 -1.83099 D2 -1.12042 0.00154 0.00000 0.01592 0.01589 -1.10452 D3 0.97158 0.00156 0.00000 0.01616 0.01615 0.98773 D4 3.03342 0.00096 0.00000 0.01336 0.01340 3.04681 D5 1.18548 0.00009 0.00000 -0.00451 -0.00451 1.18097 D6 -0.54045 -0.00014 0.00000 0.00013 0.00013 -0.54032 D7 2.92149 0.00005 0.00000 0.00558 0.00559 2.92708 D8 -1.80076 0.00029 0.00000 0.00309 0.00309 -1.79767 D9 2.75649 0.00007 0.00000 0.00773 0.00773 2.76422 D10 -0.06475 0.00026 0.00000 0.01319 0.01319 -0.05156 D11 0.00113 0.00051 0.00000 0.00579 0.00579 0.00692 D12 -3.01464 0.00038 0.00000 0.00636 0.00636 -3.00829 D13 2.98819 0.00031 0.00000 -0.00183 -0.00183 2.98636 D14 -0.02759 0.00018 0.00000 -0.00126 -0.00126 -0.02885 D15 -1.15851 0.00073 0.00000 0.00527 0.00527 -1.15324 D16 2.01150 0.00070 0.00000 0.00096 0.00095 2.01245 D17 0.58227 -0.00014 0.00000 -0.00595 -0.00595 0.57632 D18 -2.53091 -0.00017 0.00000 -0.01026 -0.01026 -2.54117 D19 -2.86825 -0.00007 0.00000 -0.01006 -0.01005 -2.87830 D20 0.30175 -0.00010 0.00000 -0.01437 -0.01436 0.28739 D21 -0.10878 0.00058 0.00000 0.00651 0.00651 -0.10227 D22 3.03576 0.00038 0.00000 -0.00206 -0.00206 3.03370 D23 3.00325 0.00062 0.00000 0.01100 0.01100 3.01425 D24 -0.13540 0.00042 0.00000 0.00244 0.00244 -0.13295 D25 -0.03630 0.00003 0.00000 0.00277 0.00277 -0.03354 D26 3.10583 0.00001 0.00000 0.00214 0.00214 3.10796 D27 3.13642 -0.00001 0.00000 -0.00198 -0.00198 3.13444 D28 -0.00463 -0.00004 0.00000 -0.00261 -0.00261 -0.00724 D29 -0.40674 -0.00039 0.00000 -0.00108 -0.00108 -0.40782 D30 3.10239 -0.00042 0.00000 -0.00284 -0.00284 3.09955 D31 2.73197 -0.00019 0.00000 0.00732 0.00732 2.73929 D32 -0.04210 -0.00023 0.00000 0.00556 0.00556 -0.03653 D33 -3.13680 0.00010 0.00000 0.00499 0.00499 -3.13180 D34 -0.00625 0.00012 0.00000 0.00521 0.00522 -0.00103 D35 0.00792 -0.00011 0.00000 -0.00410 -0.00410 0.00383 D36 3.13847 -0.00009 0.00000 -0.00387 -0.00388 3.13459 D37 0.48373 -0.00006 0.00000 -0.00523 -0.00523 0.47850 D38 -2.78502 0.00006 0.00000 -0.00580 -0.00580 -2.79081 D39 -3.04062 0.00001 0.00000 -0.00323 -0.00323 -3.04385 D40 -0.02619 0.00013 0.00000 -0.00379 -0.00379 -0.02998 Item Value Threshold Converged? Maximum Force 0.002438 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.098370 0.001800 NO RMS Displacement 0.016183 0.001200 NO Predicted change in Energy=-1.649515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.641849 -0.083830 -0.401924 2 8 0 2.081730 1.267983 -0.515042 3 8 0 0.702130 -0.863107 -1.225034 4 6 0 -0.647008 -2.013470 0.490810 5 6 0 -1.055611 -1.248566 -0.600221 6 6 0 -1.426159 0.176937 -0.386023 7 6 0 -0.665173 0.872246 0.685048 8 6 0 0.248146 0.012202 1.467677 9 6 0 0.023733 -1.355116 1.541386 10 1 0 -2.942875 0.231341 -1.888750 11 1 0 -0.702811 -3.095899 0.465946 12 1 0 -1.396929 -1.719438 -1.524091 13 6 0 -2.400959 0.745476 -1.108007 14 6 0 -0.779614 2.185394 0.934957 15 1 0 0.844723 0.513117 2.230785 16 1 0 0.464564 -1.944126 2.346397 17 1 0 -0.220492 2.692941 1.707283 18 1 0 -1.430138 2.845833 0.381684 19 1 0 -2.726359 1.767397 -0.968634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426075 0.000000 3 O 1.472364 2.636083 0.000000 4 C 3.123996 4.384710 2.467312 0.000000 5 C 2.944864 4.022833 1.904895 1.393694 0.000000 6 C 3.079112 3.675910 2.513015 2.484713 1.488371 7 C 2.723590 3.023624 2.920511 2.892303 2.510419 8 C 2.333890 2.978287 2.867571 2.420520 2.750549 9 C 2.830358 3.917257 2.890567 1.409622 2.400587 10 H 4.830081 5.311154 3.863211 3.996559 2.722535 11 H 3.914485 5.268727 3.133470 1.084152 2.161902 12 H 3.628863 4.695097 2.286654 2.169945 1.091675 13 C 4.186956 4.551826 3.497198 3.639278 2.458458 14 C 3.577724 3.336379 4.019264 4.224370 3.771608 15 H 2.814767 3.104767 3.722501 3.411219 3.837889 16 H 3.521359 4.595727 3.739005 2.164163 3.387815 17 H 3.953167 3.502779 4.700553 4.879757 4.643004 18 H 4.316720 3.953093 4.569939 4.923213 4.227116 19 H 4.778017 4.855191 4.328952 4.555066 3.467443 6 7 8 9 10 6 C 0.000000 7 C 1.486523 0.000000 8 C 2.503326 1.478626 0.000000 9 C 2.857321 2.483757 1.387571 0.000000 10 H 2.135784 3.496159 4.636404 4.804523 0.000000 11 H 3.458402 3.974368 3.401188 2.171351 4.651130 12 H 2.211852 3.483187 3.828253 3.398259 2.515644 13 C 1.339676 2.498814 3.766908 4.160637 1.080540 14 C 2.489359 1.341606 2.462284 3.680806 4.058490 15 H 3.481036 2.190448 1.090483 2.153970 5.603201 16 H 3.942063 3.459528 2.155505 1.090553 5.854892 17 H 3.487957 2.134862 2.731922 4.058809 5.138317 18 H 2.777120 2.138281 3.467777 4.594194 3.778731 19 H 2.135302 2.790063 4.226583 4.859351 1.803596 11 12 13 14 15 11 H 0.000000 12 H 2.517279 0.000000 13 C 4.485220 2.693883 0.000000 14 C 5.302634 4.655717 2.979232 0.000000 15 H 4.305173 4.910030 4.662186 2.667237 0.000000 16 H 2.495083 4.300734 5.232407 4.537959 2.489162 17 H 5.940052 5.594182 4.058684 1.080143 2.482010 18 H 5.986675 4.947198 2.751939 1.079570 3.746429 19 H 5.459342 3.772788 1.081495 2.754669 4.956020 16 17 18 19 16 H 0.000000 17 H 4.730767 0.000000 18 H 5.513048 1.801064 0.000000 19 H 5.911584 3.781076 2.160225 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 16 0 1.628122 0.030705 -0.456718 2 8 0 1.960484 1.406614 -0.630210 3 8 0 0.727076 -0.846583 -1.222446 4 6 0 -0.480702 -2.030956 0.573705 5 6 0 -0.977538 -1.339494 -0.529660 6 6 0 -1.449100 0.061129 -0.353215 7 6 0 -0.712670 0.850463 0.668730 8 6 0 0.285565 0.090687 1.451419 9 6 0 0.168001 -1.285968 1.579295 10 1 0 -3.008201 -0.053649 -1.808414 11 1 0 -0.454718 -3.114703 0.587976 12 1 0 -1.308519 -1.868295 -1.425525 13 6 0 -2.484697 0.528040 -1.063330 14 6 0 -0.919400 2.159637 0.876659 15 1 0 0.864046 0.662651 2.177622 16 1 0 0.675346 -1.810257 2.389868 17 1 0 -0.378490 2.735741 1.613021 18 1 0 -1.633927 2.748644 0.321687 19 1 0 -2.882723 1.527121 -0.949124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3156225 1.1025989 0.9248359 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.7138163178 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.007510 -0.006283 -0.018058 Ang= 2.35 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) = 0.968510343347E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001241857 0.000548986 0.001194716 2 8 0.000707673 0.000252668 -0.000557181 3 8 -0.000252949 -0.000215506 -0.000919839 4 6 0.000088059 -0.000120851 0.000937792 5 6 0.000348871 0.000359027 -0.000325774 6 6 0.000071899 0.000068107 -0.000262412 7 6 0.000447745 0.000028836 -0.000314835 8 6 0.000337492 -0.000333266 -0.000089877 9 6 -0.000429533 -0.000472758 0.000141664 10 1 0.000007472 0.000011204 -0.000004008 11 1 -0.000159093 -0.000007370 0.000139455 12 1 0.000155394 -0.000108301 -0.000014681 13 6 0.000137760 0.000088860 -0.000117278 14 6 -0.000541666 -0.000138431 0.000480471 15 1 0.000223008 0.000059122 -0.000224920 16 1 0.000057230 -0.000009963 -0.000038633 17 1 0.000043459 0.000000755 -0.000020674 18 1 -0.000005196 -0.000002559 -0.000000100 19 1 0.000004231 -0.000008561 -0.000003887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241857 RMS 0.000378770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001602105 RMS 0.000367236 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02653 0.00617 0.00942 0.01016 0.01213 Eigenvalues --- 0.01687 0.01869 0.01948 0.02020 0.02169 Eigenvalues --- 0.02376 0.02830 0.03475 0.04396 0.04479 Eigenvalues --- 0.05076 0.06326 0.07871 0.08470 0.08575 Eigenvalues --- 0.08605 0.10195 0.10508 0.10713 0.10819 Eigenvalues --- 0.10938 0.13368 0.14073 0.14993 0.15340 Eigenvalues --- 0.17941 0.18989 0.26064 0.26386 0.26849 Eigenvalues --- 0.26890 0.27287 0.27930 0.27975 0.28043 Eigenvalues --- 0.35941 0.37377 0.37977 0.39919 0.47001 Eigenvalues --- 0.50469 0.59803 0.62043 0.73391 0.75477 Eigenvalues --- 0.77370 Eigenvectors required to have negative eigenvalues: R3 D17 D18 D6 D37 1 -0.75034 0.22345 0.21792 -0.19580 0.18814 D9 D38 D29 R2 D15 1 -0.18098 0.17308 -0.14469 0.11448 0.11253 RFO step: Lambda0=6.498668295D-06 Lambda=-2.01126909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03031723 RMS(Int)= 0.00021217 Iteration 2 RMS(Cart)= 0.00035919 RMS(Int)= 0.00003926 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69489 0.00050 0.00000 -0.00022 -0.00022 2.69467 R2 2.78236 0.00044 0.00000 -0.00203 -0.00203 2.78034 R3 3.59973 -0.00052 0.00000 0.00011 0.00011 3.59984 R4 2.63370 0.00089 0.00000 -0.00061 -0.00059 2.63311 R5 2.66380 -0.00060 0.00000 0.00023 0.00026 2.66406 R6 2.04875 0.00001 0.00000 0.00014 0.00014 2.04889 R7 2.81261 -0.00018 0.00000 0.00001 0.00001 2.81262 R8 2.06297 0.00001 0.00000 -0.00005 -0.00005 2.06291 R9 2.80912 0.00021 0.00000 0.00129 0.00127 2.81039 R10 2.53162 0.00000 0.00000 -0.00009 -0.00009 2.53153 R11 2.79420 0.00031 0.00000 0.00102 0.00100 2.79520 R12 2.53527 -0.00001 0.00000 -0.00033 -0.00033 2.53494 R13 2.62213 -0.00003 0.00000 -0.00070 -0.00070 2.62143 R14 2.06071 -0.00001 0.00000 -0.00022 -0.00022 2.06049 R15 2.06085 0.00000 0.00000 -0.00020 -0.00020 2.06065 R16 2.04193 -0.00001 0.00000 0.00005 0.00005 2.04198 R17 2.04373 -0.00001 0.00000 -0.00002 -0.00002 2.04371 R18 2.04118 0.00001 0.00000 -0.00008 -0.00008 2.04109 R19 2.04009 0.00000 0.00000 0.00003 0.00003 2.04013 A1 2.28396 -0.00019 0.00000 0.00024 0.00024 2.28420 A2 2.10908 -0.00109 0.00000 -0.00654 -0.00654 2.10254 A3 2.05625 0.00026 0.00000 0.00114 0.00110 2.05735 A4 2.11171 -0.00004 0.00000 -0.00011 -0.00008 2.11162 A5 2.10352 -0.00025 0.00000 -0.00081 -0.00079 2.10273 A6 1.66825 0.00082 0.00000 0.01349 0.01350 1.68175 A7 1.65402 -0.00092 0.00000 -0.01094 -0.01095 1.64307 A8 1.66915 0.00005 0.00000 -0.00686 -0.00686 1.66229 A9 2.07828 -0.00001 0.00000 0.00038 0.00033 2.07861 A10 2.11465 -0.00037 0.00000 -0.00162 -0.00159 2.11307 A11 2.04549 0.00038 0.00000 0.00247 0.00248 2.04796 A12 2.00891 -0.00043 0.00000 -0.00071 -0.00087 2.00804 A13 2.10605 0.00027 0.00000 0.00084 0.00092 2.10696 A14 2.16796 0.00016 0.00000 -0.00020 -0.00013 2.16783 A15 2.01032 0.00027 0.00000 0.00117 0.00096 2.01128 A16 2.15121 -0.00011 0.00000 0.00022 0.00027 2.15148 A17 2.12164 -0.00016 0.00000 -0.00131 -0.00126 2.12038 A18 2.09599 -0.00002 0.00000 -0.00509 -0.00520 2.09079 A19 2.02765 -0.00003 0.00000 0.00102 0.00107 2.02873 A20 2.09896 0.00001 0.00000 0.00252 0.00256 2.10153 A21 2.09162 -0.00024 0.00000 -0.00174 -0.00181 2.08981 A22 2.08316 0.00011 0.00000 0.00047 0.00050 2.08366 A23 2.10140 0.00011 0.00000 0.00107 0.00110 2.10250 A24 2.15603 0.00001 0.00000 -0.00030 -0.00030 2.15574 A25 2.15375 0.00000 0.00000 0.00017 0.00016 2.15391 A26 1.97340 0.00000 0.00000 0.00013 0.00013 1.97354 A27 2.15191 -0.00002 0.00000 0.00004 0.00004 2.15195 A28 2.15882 0.00000 0.00000 -0.00008 -0.00008 2.15874 A29 1.97241 0.00001 0.00000 0.00004 0.00004 1.97245 D1 -1.83099 -0.00160 0.00000 -0.02905 -0.02905 -1.86004 D2 -1.10452 -0.00076 0.00000 0.00255 0.00259 -1.10193 D3 0.98773 -0.00079 0.00000 0.00322 0.00314 0.99087 D4 3.04681 -0.00053 0.00000 0.00302 0.00306 3.04988 D5 1.18097 -0.00075 0.00000 -0.01248 -0.01246 1.16851 D6 -0.54032 -0.00016 0.00000 -0.00765 -0.00763 -0.54795 D7 2.92708 -0.00025 0.00000 -0.01244 -0.01242 2.91466 D8 -1.79767 -0.00060 0.00000 -0.01393 -0.01393 -1.81160 D9 2.76422 -0.00001 0.00000 -0.00910 -0.00910 2.75512 D10 -0.05156 -0.00009 0.00000 -0.01390 -0.01389 -0.06545 D11 0.00692 -0.00013 0.00000 0.01032 0.01031 0.01723 D12 -3.00829 0.00009 0.00000 0.01208 0.01205 -2.99624 D13 2.98636 -0.00027 0.00000 0.01184 0.01184 2.99821 D14 -0.02885 -0.00005 0.00000 0.01359 0.01358 -0.01527 D15 -1.15324 -0.00042 0.00000 -0.02688 -0.02687 -1.18011 D16 2.01245 -0.00038 0.00000 -0.02371 -0.02370 1.98875 D17 0.57632 0.00000 0.00000 -0.01751 -0.01751 0.55881 D18 -2.54117 0.00004 0.00000 -0.01434 -0.01434 -2.55551 D19 -2.87830 -0.00005 0.00000 -0.01365 -0.01364 -2.89194 D20 0.28739 -0.00001 0.00000 -0.01048 -0.01047 0.27692 D21 -0.10227 0.00004 0.00000 0.03587 0.03587 -0.06640 D22 3.03370 0.00022 0.00000 0.05198 0.05199 3.08569 D23 3.01425 0.00000 0.00000 0.03258 0.03259 3.04685 D24 -0.13295 0.00018 0.00000 0.04870 0.04871 -0.08425 D25 -0.03354 -0.00004 0.00000 -0.00085 -0.00086 -0.03439 D26 3.10796 -0.00002 0.00000 0.00119 0.00119 3.10916 D27 3.13444 0.00002 0.00000 0.00262 0.00263 3.13707 D28 -0.00724 0.00003 0.00000 0.00467 0.00467 -0.00257 D29 -0.40782 -0.00029 0.00000 -0.03417 -0.03417 -0.44198 D30 3.09955 -0.00019 0.00000 -0.03026 -0.03028 3.06927 D31 2.73929 -0.00047 0.00000 -0.04999 -0.04997 2.68931 D32 -0.03653 -0.00037 0.00000 -0.04608 -0.04609 -0.08262 D33 -3.13180 -0.00006 0.00000 -0.00657 -0.00656 -3.13836 D34 -0.00103 -0.00010 0.00000 -0.00706 -0.00705 -0.00808 D35 0.00383 0.00014 0.00000 0.01055 0.01054 0.01437 D36 3.13459 0.00010 0.00000 0.01006 0.01005 -3.13854 D37 0.47850 0.00024 0.00000 0.01009 0.01004 0.48854 D38 -2.79081 0.00001 0.00000 0.00827 0.00824 -2.78257 D39 -3.04385 0.00013 0.00000 0.00561 0.00558 -3.03827 D40 -0.02998 -0.00010 0.00000 0.00380 0.00378 -0.02620 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.087209 0.001800 NO RMS Displacement 0.030338 0.001200 NO Predicted change in Energy=-9.924681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.631345 -0.083485 -0.422140 2 8 0 2.089532 1.259727 -0.560704 3 8 0 0.691171 -0.868969 -1.236869 4 6 0 -0.656922 -2.009385 0.506764 5 6 0 -1.059644 -1.252101 -0.591347 6 6 0 -1.416253 0.179094 -0.391927 7 6 0 -0.662596 0.871427 0.687157 8 6 0 0.264057 0.014791 1.458773 9 6 0 0.030111 -1.349748 1.546129 10 1 0 -2.913089 0.241882 -1.913871 11 1 0 -0.731027 -3.091024 0.496318 12 1 0 -1.402358 -1.730787 -1.510641 13 6 0 -2.375145 0.754614 -1.129430 14 6 0 -0.807135 2.175674 0.965528 15 1 0 0.876293 0.518804 2.207129 16 1 0 0.475701 -1.936732 2.349856 17 1 0 -0.257893 2.679570 1.747218 18 1 0 -1.474331 2.832366 0.427833 19 1 0 -2.689071 1.781598 -1.001525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425957 0.000000 3 O 1.471290 2.635139 0.000000 4 C 3.131792 4.401090 2.481564 0.000000 5 C 2.938659 4.028340 1.904952 1.393382 0.000000 6 C 3.059038 3.672435 2.500720 2.484687 1.488374 7 C 2.721132 3.046661 2.926352 2.886460 2.510296 8 C 2.327438 2.993411 2.868788 2.419052 2.749581 9 C 2.835746 3.935647 2.900557 1.409758 2.401230 10 H 4.794059 5.281409 3.831842 4.002245 2.723291 11 H 3.933149 5.291681 3.156599 1.084225 2.161630 12 H 3.619639 4.694555 2.280470 2.168689 1.091647 13 C 4.153869 4.529009 3.471290 3.642679 2.459060 14 C 3.602166 3.399855 4.045408 4.212807 3.773229 15 H 2.801055 3.111561 3.717701 3.410825 3.836068 16 H 3.529023 4.614451 3.748486 2.164510 3.387725 17 H 3.988710 3.585088 4.732613 4.866647 4.644322 18 H 4.343945 4.018894 4.600056 4.910901 4.230079 19 H 4.741330 4.827185 4.301967 4.558082 3.467939 6 7 8 9 10 6 C 0.000000 7 C 1.487193 0.000000 8 C 2.505101 1.479157 0.000000 9 C 2.861012 2.480180 1.387201 0.000000 10 H 2.135596 3.496625 4.639025 4.813244 0.000000 11 H 3.457194 3.967634 3.400383 2.171055 4.656036 12 H 2.213450 3.485553 3.826408 3.397205 2.517206 13 C 1.339629 2.499291 3.769817 4.167999 1.080567 14 C 2.489988 1.341433 2.461739 3.669697 4.057774 15 H 3.482278 2.191538 1.090365 2.155093 5.605242 16 H 3.946338 3.456305 2.155751 1.090448 5.865972 17 H 3.488570 2.134689 2.730692 4.044600 5.137700 18 H 2.777630 2.138094 3.467501 4.583013 3.776799 19 H 2.135343 2.790458 4.230324 4.867219 1.803686 11 12 13 14 15 11 H 0.000000 12 H 2.515713 0.000000 13 C 4.487217 2.696081 0.000000 14 C 5.288106 4.663276 2.977737 0.000000 15 H 4.305950 4.906599 4.664770 2.668468 0.000000 16 H 2.494832 4.298018 5.241765 4.524811 2.492087 17 H 5.923544 5.601312 4.057501 1.080101 2.483306 18 H 5.970239 4.958349 2.748379 1.079589 3.747519 19 H 5.460762 3.775139 1.081483 2.750687 4.960033 16 17 18 19 16 H 0.000000 17 H 4.712916 0.000000 18 H 5.499190 1.801068 0.000000 19 H 5.922289 3.777905 2.150063 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 16 0 1.624798 0.052910 -0.444455 2 8 0 1.961461 1.425998 -0.630576 3 8 0 0.746955 -0.836950 -1.220495 4 6 0 -0.473510 -2.035416 0.577366 5 6 0 -0.955103 -1.351120 -0.536778 6 6 0 -1.433453 0.048999 -0.375205 7 6 0 -0.729851 0.838123 0.670726 8 6 0 0.278183 0.090421 1.453487 9 6 0 0.166098 -1.285917 1.585617 10 1 0 -2.949244 -0.067131 -1.875093 11 1 0 -0.452470 -3.119185 0.600741 12 1 0 -1.266114 -1.886588 -1.435800 13 6 0 -2.448477 0.515054 -1.114885 14 6 0 -0.984815 2.132856 0.911770 15 1 0 0.853255 0.669283 2.176749 16 1 0 0.671693 -1.806158 2.399743 17 1 0 -0.472053 2.707145 1.669321 18 1 0 -1.713882 2.711504 0.364834 19 1 0 -2.849725 1.514190 -1.013235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3084267 1.0992511 0.9291469 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5963623992 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.001764 0.005616 -0.005677 Ang= -0.94 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) = 0.957096429499E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000409481 0.000655668 0.001054835 2 8 0.000085234 0.000171026 -0.000033897 3 8 -0.001111314 -0.001067207 -0.000500932 4 6 0.000771078 -0.000363007 0.001148490 5 6 0.000255077 0.000785159 -0.000983688 6 6 -0.000164092 -0.000001944 0.000364955 7 6 -0.000226163 0.000066439 -0.000018285 8 6 0.000575140 0.000671882 -0.000650415 9 6 -0.000461242 -0.001015864 -0.000300600 10 1 -0.000017082 -0.000002174 0.000007438 11 1 0.000030651 -0.000026778 0.000011696 12 1 -0.000261157 -0.000013666 0.000010536 13 6 0.000235710 0.000104054 -0.000248216 14 6 -0.000118670 0.000002126 0.000127426 15 1 0.000001619 0.000019804 0.000027563 16 1 -0.000022947 -0.000017266 0.000012375 17 1 0.000001589 -0.000000181 -0.000005749 18 1 0.000008701 0.000012934 -0.000003824 19 1 0.000008388 0.000018996 -0.000019709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148490 RMS 0.000440413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322826 RMS 0.000296863 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02366 0.00183 0.00983 0.01075 0.01193 Eigenvalues --- 0.01690 0.01850 0.01939 0.02011 0.02143 Eigenvalues --- 0.02384 0.02823 0.03451 0.04397 0.04479 Eigenvalues --- 0.05107 0.06323 0.07875 0.08483 0.08580 Eigenvalues --- 0.08609 0.10186 0.10504 0.10713 0.10819 Eigenvalues --- 0.10936 0.13364 0.14072 0.15000 0.15342 Eigenvalues --- 0.17946 0.19028 0.26068 0.26385 0.26849 Eigenvalues --- 0.26890 0.27289 0.27930 0.27974 0.28043 Eigenvalues --- 0.35834 0.37356 0.37865 0.39869 0.46933 Eigenvalues --- 0.50469 0.59799 0.62001 0.73393 0.75480 Eigenvalues --- 0.77369 Eigenvectors required to have negative eigenvalues: R3 D29 D6 D37 D31 1 -0.77559 -0.21440 -0.19875 0.19145 -0.17312 D38 D9 D17 D18 R2 1 0.17247 -0.17169 0.15915 0.12801 0.11246 RFO step: Lambda0=4.527991098D-05 Lambda=-1.00379903D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04220531 RMS(Int)= 0.00041961 Iteration 2 RMS(Cart)= 0.00072354 RMS(Int)= 0.00008124 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69467 0.00019 0.00000 0.00020 0.00020 2.69487 R2 2.78034 0.00132 0.00000 -0.00109 -0.00109 2.77924 R3 3.59984 -0.00079 0.00000 0.04627 0.04627 3.64610 R4 2.63311 0.00095 0.00000 -0.00275 -0.00274 2.63037 R5 2.66406 -0.00068 0.00000 0.00251 0.00259 2.66664 R6 2.04889 0.00002 0.00000 0.00047 0.00047 2.04936 R7 2.81262 0.00009 0.00000 -0.00167 -0.00174 2.81088 R8 2.06291 0.00008 0.00000 0.00017 0.00017 2.06309 R9 2.81039 -0.00016 0.00000 -0.00089 -0.00096 2.80942 R10 2.53153 0.00003 0.00000 0.00090 0.00090 2.53244 R11 2.79520 0.00009 0.00000 -0.00036 -0.00036 2.79484 R12 2.53494 0.00005 0.00000 0.00010 0.00010 2.53504 R13 2.62143 0.00083 0.00000 -0.00170 -0.00163 2.61980 R14 2.06049 0.00003 0.00000 0.00017 0.00017 2.06066 R15 2.06065 0.00001 0.00000 0.00001 0.00001 2.06066 R16 2.04198 0.00000 0.00000 0.00010 0.00010 2.04208 R17 2.04371 0.00001 0.00000 0.00014 0.00014 2.04384 R18 2.04109 0.00000 0.00000 -0.00017 -0.00017 2.04092 R19 2.04013 0.00000 0.00000 0.00004 0.00004 2.04017 A1 2.28420 0.00001 0.00000 -0.00275 -0.00275 2.28146 A2 2.10254 -0.00123 0.00000 -0.00933 -0.00933 2.09321 A3 2.05735 -0.00021 0.00000 0.00148 0.00136 2.05871 A4 2.11162 0.00014 0.00000 0.00036 0.00042 2.11204 A5 2.10273 0.00006 0.00000 -0.00168 -0.00161 2.10112 A6 1.68175 -0.00052 0.00000 -0.01548 -0.01542 1.66633 A7 1.64307 -0.00006 0.00000 -0.00821 -0.00814 1.63493 A8 1.66229 0.00047 0.00000 0.00348 0.00344 1.66574 A9 2.07861 0.00021 0.00000 0.00973 0.00943 2.08804 A10 2.11307 -0.00005 0.00000 -0.00030 -0.00028 2.11279 A11 2.04796 -0.00013 0.00000 -0.00305 -0.00301 2.04495 A12 2.00804 -0.00004 0.00000 0.00323 0.00281 2.01085 A13 2.10696 0.00002 0.00000 -0.00100 -0.00084 2.10612 A14 2.16783 0.00002 0.00000 -0.00184 -0.00169 2.16614 A15 2.01128 -0.00007 0.00000 0.00065 0.00032 2.01160 A16 2.15148 0.00006 0.00000 0.00155 0.00170 2.15318 A17 2.12038 0.00001 0.00000 -0.00228 -0.00213 2.11825 A18 2.09079 0.00012 0.00000 -0.00138 -0.00152 2.08927 A19 2.02873 -0.00007 0.00000 0.00064 0.00071 2.02944 A20 2.10153 -0.00009 0.00000 0.00103 0.00110 2.10262 A21 2.08981 -0.00003 0.00000 -0.00002 -0.00008 2.08973 A22 2.08366 -0.00001 0.00000 -0.00107 -0.00104 2.08262 A23 2.10250 0.00003 0.00000 0.00107 0.00110 2.10360 A24 2.15574 0.00000 0.00000 -0.00014 -0.00014 2.15559 A25 2.15391 0.00001 0.00000 0.00023 0.00023 2.15415 A26 1.97354 -0.00001 0.00000 -0.00009 -0.00009 1.97345 A27 2.15195 -0.00001 0.00000 0.00004 0.00004 2.15199 A28 2.15874 0.00001 0.00000 0.00008 0.00008 2.15883 A29 1.97245 -0.00001 0.00000 -0.00012 -0.00012 1.97232 D1 -1.86004 -0.00006 0.00000 0.02006 0.02006 -1.83998 D2 -1.10193 -0.00014 0.00000 -0.02740 -0.02736 -1.12929 D3 0.99087 -0.00002 0.00000 -0.02119 -0.02123 0.96964 D4 3.04988 -0.00009 0.00000 -0.02499 -0.02500 3.02488 D5 1.16851 -0.00031 0.00000 0.00602 0.00600 1.17451 D6 -0.54795 0.00003 0.00000 0.02263 0.02272 -0.52523 D7 2.91466 -0.00009 0.00000 0.00031 0.00032 2.91499 D8 -1.81160 -0.00022 0.00000 0.00501 0.00497 -1.80663 D9 2.75512 0.00011 0.00000 0.02161 0.02169 2.77681 D10 -0.06545 0.00000 0.00000 -0.00071 -0.00071 -0.06615 D11 0.01723 -0.00003 0.00000 0.00217 0.00219 0.01942 D12 -2.99624 0.00002 0.00000 0.00225 0.00225 -2.99399 D13 2.99821 -0.00011 0.00000 0.00338 0.00340 3.00161 D14 -0.01527 -0.00006 0.00000 0.00346 0.00347 -0.01180 D15 -1.18011 0.00050 0.00000 -0.02999 -0.02996 -1.21007 D16 1.98875 0.00036 0.00000 -0.04527 -0.04525 1.94350 D17 0.55881 -0.00010 0.00000 -0.05101 -0.05105 0.50776 D18 -2.55551 -0.00024 0.00000 -0.06628 -0.06634 -2.62185 D19 -2.89194 0.00002 0.00000 -0.02912 -0.02913 -2.92106 D20 0.27692 -0.00012 0.00000 -0.04440 -0.04441 0.23251 D21 -0.06640 0.00022 0.00000 0.05239 0.05237 -0.01403 D22 3.08569 0.00010 0.00000 0.06058 0.06058 -3.13691 D23 3.04685 0.00037 0.00000 0.06828 0.06827 3.11512 D24 -0.08425 0.00025 0.00000 0.07648 0.07648 -0.00776 D25 -0.03439 0.00009 0.00000 0.01342 0.01340 -0.02099 D26 3.10916 0.00010 0.00000 0.01343 0.01341 3.12257 D27 3.13707 -0.00006 0.00000 -0.00339 -0.00337 3.13370 D28 -0.00257 -0.00006 0.00000 -0.00338 -0.00336 -0.00593 D29 -0.44198 -0.00022 0.00000 -0.02970 -0.02969 -0.47167 D30 3.06927 -0.00010 0.00000 -0.03076 -0.03075 3.03852 D31 2.68931 -0.00011 0.00000 -0.03771 -0.03769 2.65162 D32 -0.08262 0.00002 0.00000 -0.03876 -0.03876 -0.12138 D33 -3.13836 0.00007 0.00000 -0.00164 -0.00165 -3.14001 D34 -0.00808 0.00005 0.00000 -0.00102 -0.00102 -0.00911 D35 0.01437 -0.00006 0.00000 0.00703 0.00703 0.02140 D36 -3.13854 -0.00007 0.00000 0.00765 0.00766 -3.13088 D37 0.48854 0.00011 0.00000 0.00038 0.00035 0.48890 D38 -2.78257 0.00006 0.00000 0.00013 0.00013 -2.78244 D39 -3.03827 -0.00001 0.00000 0.00136 0.00135 -3.03692 D40 -0.02620 -0.00006 0.00000 0.00112 0.00113 -0.02507 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.132306 0.001800 NO RMS Displacement 0.042248 0.001200 NO Predicted change in Energy=-2.947973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.622848 -0.088012 -0.448586 2 8 0 2.061534 1.258515 -0.616144 3 8 0 0.686479 -0.897819 -1.242578 4 6 0 -0.660748 -2.009370 0.524338 5 6 0 -1.084952 -1.258889 -0.568500 6 6 0 -1.413930 0.180590 -0.389089 7 6 0 -0.669160 0.869801 0.697433 8 6 0 0.275886 0.019057 1.452726 9 6 0 0.046523 -1.344803 1.548739 10 1 0 -2.863934 0.264605 -1.955264 11 1 0 -0.734738 -3.091315 0.521696 12 1 0 -1.445238 -1.742915 -1.478339 13 6 0 -2.333275 0.773368 -1.163240 14 6 0 -0.841451 2.164394 1.003911 15 1 0 0.903007 0.527300 2.185867 16 1 0 0.508994 -1.929587 2.344502 17 1 0 -0.298767 2.664346 1.792555 18 1 0 -1.527274 2.816657 0.484524 19 1 0 -2.619058 1.811391 -1.060304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426062 0.000000 3 O 1.470713 2.633053 0.000000 4 C 3.138951 4.403475 2.484463 0.000000 5 C 2.952544 4.029884 1.929435 1.391929 0.000000 6 C 3.049215 3.645864 2.510603 2.489490 1.487452 7 C 2.735702 3.055040 2.953959 2.884382 2.511332 8 C 2.332544 3.000836 2.876441 2.419443 2.751432 9 C 2.837893 3.940082 2.898411 1.411127 2.402149 10 H 4.746117 5.200128 3.803233 4.021619 2.721934 11 H 3.939478 5.294793 3.153402 1.084475 2.160778 12 H 3.634865 4.695679 2.305209 2.167288 1.091739 13 C 4.111401 4.455225 3.452256 3.659085 2.458067 14 C 3.640859 3.445652 4.093706 4.205110 3.775001 15 H 2.799487 3.118995 3.719151 3.411847 3.837836 16 H 3.526105 4.619502 3.736734 2.165099 3.387636 17 H 4.036186 3.653657 4.782443 4.856236 4.645906 18 H 4.385324 4.064335 4.656276 4.903365 4.232562 19 H 4.687824 4.734014 4.277805 4.576493 3.467271 6 7 8 9 10 6 C 0.000000 7 C 1.486683 0.000000 8 C 2.504767 1.478967 0.000000 9 C 2.866170 2.478184 1.386340 0.000000 10 H 2.135994 3.495725 4.640383 4.831045 0.000000 11 H 3.463552 3.965555 3.400381 2.171518 4.683055 12 H 2.210727 3.487487 3.828571 3.398094 2.504055 13 C 1.340108 2.498136 3.770939 4.183888 1.080620 14 C 2.490715 1.341486 2.460152 3.660574 4.056643 15 H 3.481208 2.191906 1.090453 2.155055 5.604268 16 H 3.952595 3.455063 2.155648 1.090454 5.888897 17 H 3.488869 2.134684 2.728234 4.031370 5.136632 18 H 2.779370 2.138209 3.466318 4.574619 3.775208 19 H 2.135971 2.788966 4.231841 4.886101 1.803736 11 12 13 14 15 11 H 0.000000 12 H 2.514584 0.000000 13 C 4.508891 2.686927 0.000000 14 C 5.278863 4.668317 2.976077 0.000000 15 H 4.306512 4.908618 4.663753 2.668377 0.000000 16 H 2.493812 4.297438 5.262006 4.514595 2.493332 17 H 5.910396 5.606879 4.056075 1.080008 2.483128 18 H 5.961009 4.964801 2.745869 1.079612 3.747265 19 H 5.485427 3.766391 1.081555 2.746903 4.958977 16 17 18 19 16 H 0.000000 17 H 4.696951 0.000000 18 H 5.489329 1.800937 0.000000 19 H 5.947464 3.774928 2.142205 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 16 0 1.624792 0.127011 -0.432476 2 8 0 1.882964 1.515496 -0.630244 3 8 0 0.809875 -0.817738 -1.211165 4 6 0 -0.392355 -2.056537 0.575614 5 6 0 -0.903496 -1.394297 -0.536879 6 6 0 -1.421218 -0.007233 -0.393589 7 6 0 -0.782555 0.799440 0.679543 8 6 0 0.260722 0.098938 1.459424 9 6 0 0.212879 -1.280685 1.587061 10 1 0 -2.857359 -0.152105 -1.968067 11 1 0 -0.322683 -3.138527 0.598584 12 1 0 -1.189552 -1.942680 -1.436513 13 6 0 -2.404781 0.440604 -1.186013 14 6 0 -1.126812 2.066605 0.954069 15 1 0 0.809442 0.702530 2.183075 16 1 0 0.742364 -1.780549 2.398769 17 1 0 -0.661122 2.652096 1.733012 18 1 0 -1.888754 2.610186 0.415993 19 1 0 -2.826036 1.433794 -1.109342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948283 1.0988635 0.9341462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3916934422 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.002407 0.006748 -0.022443 Ang= -2.70 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) = 0.952620715310E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000536092 -0.000665116 -0.000996286 2 8 0.000005517 -0.000049507 0.000019936 3 8 0.001215222 0.001165524 0.000296784 4 6 -0.000724637 0.000430219 -0.000887487 5 6 -0.000695665 -0.000802596 0.000928200 6 6 0.000407775 -0.000221925 -0.000385742 7 6 0.000022632 0.000082552 -0.000001582 8 6 -0.000266722 -0.000473979 0.000738009 9 6 0.000371752 0.000589221 0.000259998 10 1 0.000013739 -0.000003662 -0.000008911 11 1 0.000078427 0.000016938 -0.000043097 12 1 0.000046477 -0.000026619 0.000124600 13 6 0.000029561 0.000004830 0.000030691 14 6 0.000032230 -0.000034968 -0.000099000 15 1 -0.000050744 0.000014798 0.000047092 16 1 0.000062097 -0.000002760 -0.000058902 17 1 0.000013062 0.000004381 0.000003775 18 1 -0.000015120 -0.000011764 0.000005491 19 1 -0.000009511 -0.000015568 0.000026430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215222 RMS 0.000417931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258392 RMS 0.000289950 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03261 0.00263 0.00996 0.01184 0.01241 Eigenvalues --- 0.01693 0.01878 0.01964 0.02027 0.02147 Eigenvalues --- 0.02347 0.02833 0.03448 0.04399 0.04480 Eigenvalues --- 0.05123 0.06343 0.07883 0.08475 0.08576 Eigenvalues --- 0.08608 0.10173 0.10503 0.10713 0.10819 Eigenvalues --- 0.10936 0.13387 0.14074 0.15003 0.15341 Eigenvalues --- 0.17950 0.18969 0.26068 0.26385 0.26849 Eigenvalues --- 0.26890 0.27291 0.27930 0.27973 0.28042 Eigenvalues --- 0.35527 0.37328 0.37701 0.39800 0.46826 Eigenvalues --- 0.50466 0.59818 0.61946 0.73403 0.75483 Eigenvalues --- 0.77371 Eigenvectors required to have negative eigenvalues: R3 D37 D6 D17 D29 1 -0.77445 0.18613 -0.18378 0.18071 -0.17409 D38 D9 D18 R2 D4 1 0.17121 -0.16904 0.14567 0.13010 0.12273 RFO step: Lambda0=5.354876658D-05 Lambda=-3.15418798D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578665 RMS(Int)= 0.00003277 Iteration 2 RMS(Cart)= 0.00006122 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69487 -0.00005 0.00000 0.00065 0.00065 2.69551 R2 2.77924 -0.00126 0.00000 0.00200 0.00200 2.78125 R3 3.64610 0.00095 0.00000 -0.02990 -0.02990 3.61620 R4 2.63037 -0.00074 0.00000 0.00219 0.00219 2.63255 R5 2.66664 0.00058 0.00000 -0.00262 -0.00262 2.66402 R6 2.04936 -0.00002 0.00000 -0.00010 -0.00010 2.04926 R7 2.81088 -0.00026 0.00000 0.00046 0.00046 2.81134 R8 2.06309 -0.00011 0.00000 -0.00006 -0.00006 2.06303 R9 2.80942 0.00024 0.00000 0.00066 0.00066 2.81009 R10 2.53244 -0.00006 0.00000 -0.00027 -0.00027 2.53217 R11 2.79484 0.00014 0.00000 0.00093 0.00093 2.79577 R12 2.53504 -0.00007 0.00000 -0.00018 -0.00018 2.53486 R13 2.61980 -0.00050 0.00000 0.00195 0.00196 2.62176 R14 2.06066 0.00001 0.00000 0.00000 0.00000 2.06066 R15 2.06066 -0.00002 0.00000 -0.00002 -0.00002 2.06064 R16 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04207 R17 2.04384 -0.00001 0.00000 0.00001 0.00001 2.04385 R18 2.04092 0.00001 0.00000 0.00007 0.00007 2.04099 R19 2.04017 0.00000 0.00000 -0.00002 -0.00002 2.04015 A1 2.28146 0.00006 0.00000 -0.00078 -0.00078 2.28068 A2 2.09321 0.00111 0.00000 0.00501 0.00501 2.09821 A3 2.05871 0.00031 0.00000 -0.00003 -0.00004 2.05867 A4 2.11204 -0.00017 0.00000 -0.00110 -0.00109 2.11095 A5 2.10112 -0.00014 0.00000 0.00088 0.00088 2.10200 A6 1.66633 0.00072 0.00000 0.00956 0.00956 1.67590 A7 1.63493 -0.00032 0.00000 -0.00340 -0.00339 1.63154 A8 1.66574 -0.00038 0.00000 0.00355 0.00355 1.66929 A9 2.08804 -0.00018 0.00000 -0.00232 -0.00234 2.08570 A10 2.11279 -0.00001 0.00000 -0.00189 -0.00192 2.11087 A11 2.04495 0.00017 0.00000 0.00131 0.00129 2.04624 A12 2.01085 0.00011 0.00000 -0.00103 -0.00103 2.00982 A13 2.10612 -0.00003 0.00000 0.00059 0.00059 2.10671 A14 2.16614 -0.00009 0.00000 0.00043 0.00043 2.16658 A15 2.01160 0.00008 0.00000 -0.00011 -0.00011 2.01149 A16 2.15318 -0.00010 0.00000 -0.00052 -0.00052 2.15266 A17 2.11825 0.00002 0.00000 0.00070 0.00070 2.11895 A18 2.08927 -0.00018 0.00000 -0.00115 -0.00116 2.08811 A19 2.02944 0.00010 0.00000 -0.00067 -0.00068 2.02876 A20 2.10262 0.00013 0.00000 -0.00080 -0.00081 2.10182 A21 2.08973 -0.00002 0.00000 -0.00041 -0.00041 2.08932 A22 2.08262 0.00002 0.00000 0.00113 0.00113 2.08375 A23 2.10360 0.00000 0.00000 -0.00067 -0.00067 2.10294 A24 2.15559 0.00000 0.00000 0.00004 0.00004 2.15563 A25 2.15415 -0.00001 0.00000 -0.00015 -0.00015 2.15399 A26 1.97345 0.00001 0.00000 0.00012 0.00012 1.97356 A27 2.15199 0.00000 0.00000 -0.00006 -0.00006 2.15193 A28 2.15883 -0.00001 0.00000 0.00001 0.00001 2.15884 A29 1.97232 0.00001 0.00000 0.00005 0.00005 1.97237 D1 -1.83998 -0.00002 0.00000 -0.00831 -0.00831 -1.84829 D2 -1.12929 0.00006 0.00000 0.01520 0.01523 -1.11407 D3 0.96964 -0.00007 0.00000 0.01360 0.01359 0.98323 D4 3.02488 0.00001 0.00000 0.01487 0.01485 3.03973 D5 1.17451 0.00014 0.00000 -0.00728 -0.00728 1.16723 D6 -0.52523 0.00011 0.00000 -0.00853 -0.00853 -0.53376 D7 2.91499 0.00014 0.00000 0.00254 0.00253 2.91752 D8 -1.80663 0.00008 0.00000 -0.00561 -0.00561 -1.81224 D9 2.77681 0.00005 0.00000 -0.00686 -0.00685 2.76995 D10 -0.06615 0.00008 0.00000 0.00422 0.00421 -0.06195 D11 0.01942 0.00000 0.00000 0.00282 0.00282 0.02224 D12 -2.99399 -0.00004 0.00000 0.00241 0.00241 -2.99159 D13 3.00161 0.00006 0.00000 0.00097 0.00096 3.00257 D14 -0.01180 0.00002 0.00000 0.00056 0.00055 -0.01125 D15 -1.21007 -0.00072 0.00000 -0.00027 -0.00027 -1.21035 D16 1.94350 -0.00058 0.00000 0.00085 0.00085 1.94435 D17 0.50776 -0.00010 0.00000 0.00849 0.00849 0.51625 D18 -2.62185 0.00004 0.00000 0.00961 0.00961 -2.61224 D19 -2.92106 -0.00015 0.00000 -0.00267 -0.00268 -2.92374 D20 0.23251 -0.00001 0.00000 -0.00156 -0.00156 0.23095 D21 -0.01403 -0.00012 0.00000 -0.00342 -0.00342 -0.01745 D22 -3.13691 0.00000 0.00000 -0.00779 -0.00779 3.13849 D23 3.11512 -0.00026 0.00000 -0.00457 -0.00458 3.11054 D24 -0.00776 -0.00014 0.00000 -0.00895 -0.00895 -0.01671 D25 -0.02099 -0.00009 0.00000 -0.00170 -0.00170 -0.02269 D26 3.12257 -0.00010 0.00000 -0.00155 -0.00155 3.12102 D27 3.13370 0.00006 0.00000 -0.00047 -0.00047 3.13323 D28 -0.00593 0.00005 0.00000 -0.00032 -0.00032 -0.00625 D29 -0.47167 0.00026 0.00000 -0.00190 -0.00189 -0.47356 D30 3.03852 0.00010 0.00000 0.00575 0.00575 3.04427 D31 2.65162 0.00014 0.00000 0.00237 0.00237 2.65400 D32 -0.12138 -0.00001 0.00000 0.01002 0.01002 -0.11136 D33 -3.14001 -0.00005 0.00000 0.00196 0.00196 -3.13805 D34 -0.00911 -0.00005 0.00000 0.00228 0.00228 -0.00682 D35 0.02140 0.00007 0.00000 -0.00266 -0.00266 0.01874 D36 -3.13088 0.00008 0.00000 -0.00234 -0.00234 -3.13322 D37 0.48890 -0.00021 0.00000 0.00243 0.00243 0.49132 D38 -2.78244 -0.00016 0.00000 0.00298 0.00298 -2.77946 D39 -3.03692 -0.00006 0.00000 -0.00552 -0.00552 -3.04244 D40 -0.02507 -0.00001 0.00000 -0.00497 -0.00497 -0.03004 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.022449 0.001800 NO RMS Displacement 0.005761 0.001200 NO Predicted change in Energy= 1.103143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618590 -0.087252 -0.445538 2 8 0 2.062545 1.258875 -0.605148 3 8 0 0.674600 -0.886877 -1.242780 4 6 0 -0.659946 -2.009199 0.523943 5 6 0 -1.078749 -1.258305 -0.572166 6 6 0 -1.412506 0.180032 -0.390417 7 6 0 -0.667552 0.869324 0.696407 8 6 0 0.278174 0.018239 1.451425 9 6 0 0.046429 -1.346224 1.548084 10 1 0 -2.865914 0.261966 -1.953388 11 1 0 -0.737071 -3.090872 0.521188 12 1 0 -1.440335 -1.744307 -1.480397 13 6 0 -2.335788 0.770873 -1.161106 14 6 0 -0.837120 2.164956 0.999576 15 1 0 0.901104 0.526138 2.188372 16 1 0 0.506920 -1.930517 2.345340 17 1 0 -0.293379 2.665718 1.787027 18 1 0 -1.521735 2.817279 0.478695 19 1 0 -2.625521 1.807471 -1.054868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426404 0.000000 3 O 1.471772 2.633860 0.000000 4 C 3.134565 4.400808 2.482323 0.000000 5 C 2.943304 4.025545 1.913612 1.393088 0.000000 6 C 3.043357 3.644995 2.494158 2.489002 1.487696 7 C 2.728648 3.049463 2.940418 2.883695 2.511010 8 C 2.325148 2.992098 2.869692 2.418843 2.750587 9 C 2.833943 3.935439 2.897330 1.409740 2.401920 10 H 4.744085 5.205889 3.789464 4.020156 2.722675 11 H 3.937694 5.294033 3.156263 1.084423 2.161127 12 H 3.629571 4.696310 2.294470 2.167153 1.091707 13 C 4.109200 4.460109 3.437621 3.657409 2.458569 14 C 3.631983 3.435721 4.077639 4.204900 3.774583 15 H 2.797948 3.112812 3.717622 3.411031 3.837268 16 H 3.524548 4.614929 3.740575 2.164544 3.387928 17 H 4.027259 3.640341 4.768400 4.856398 4.645488 18 H 4.376317 4.055910 4.637687 4.903022 4.232132 19 H 4.687615 4.741430 4.264459 4.574177 3.467634 6 7 8 9 10 6 C 0.000000 7 C 1.487033 0.000000 8 C 2.505386 1.479458 0.000000 9 C 2.866311 2.478665 1.387375 0.000000 10 H 2.135881 3.496154 4.640846 4.829941 0.000000 11 H 3.462088 3.964681 3.400389 2.170757 4.679426 12 H 2.211766 3.488085 3.828241 3.397151 2.506218 13 C 1.339965 2.498612 3.771549 4.182915 1.080616 14 C 2.490597 1.341389 2.460983 3.661954 4.056769 15 H 3.481772 2.191898 1.090455 2.155500 5.604854 16 H 3.952591 3.455065 2.156168 1.090443 5.887448 17 H 3.488889 2.134593 2.729184 4.033392 5.136795 18 H 2.778914 2.138120 3.467060 4.575751 3.775112 19 H 2.135757 2.789396 4.232529 4.884718 1.803805 11 12 13 14 15 11 H 0.000000 12 H 2.512800 0.000000 13 C 4.505451 2.688850 0.000000 14 C 5.278503 4.668669 2.976243 0.000000 15 H 4.306494 4.908882 4.664372 2.668404 0.000000 16 H 2.494287 4.296828 5.260576 4.515575 2.493026 17 H 5.910799 5.607128 4.056275 1.080044 2.483077 18 H 5.960181 4.965153 2.745799 1.079603 3.747329 19 H 5.481237 3.768404 1.081557 2.747165 4.959587 16 17 18 19 16 H 0.000000 17 H 4.698678 0.000000 18 H 5.490116 1.800989 0.000000 19 H 5.945263 3.775161 2.142399 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 16 0 1.619521 0.113469 -0.440608 2 8 0 1.892700 1.500194 -0.632956 3 8 0 0.783373 -0.816169 -1.216972 4 6 0 -0.403320 -2.053449 0.578250 5 6 0 -0.910953 -1.386826 -0.534680 6 6 0 -1.421340 0.002715 -0.386612 7 6 0 -0.769309 0.805036 0.682221 8 6 0 0.274043 0.096478 1.455628 9 6 0 0.213784 -1.283527 1.585110 10 1 0 -2.871703 -0.134096 -1.948571 11 1 0 -0.345231 -3.136069 0.601355 12 1 0 -1.208118 -1.935535 -1.430469 13 6 0 -2.410016 0.455546 -1.169535 14 6 0 -1.099174 2.076344 0.954784 15 1 0 0.828007 0.695351 2.179207 16 1 0 0.742419 -1.786822 2.395237 17 1 0 -0.622958 2.659487 1.729160 18 1 0 -1.859000 2.625812 0.419722 19 1 0 -2.826630 1.450265 -1.087478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969793 1.1019966 0.9363098 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6025661655 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000130 -0.003051 0.003935 Ang= -0.57 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) = 0.953595154272E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000035817 0.000312959 0.000320050 2 8 0.000022860 -0.000013997 0.000000436 3 8 -0.000235325 -0.000461743 -0.000179767 4 6 0.000233266 -0.000169689 0.000367183 5 6 0.000215393 0.000254530 -0.000313952 6 6 -0.000222628 0.000137427 0.000112886 7 6 0.000002626 0.000042408 -0.000012721 8 6 0.000123314 0.000186037 -0.000196544 9 6 -0.000141735 -0.000304214 -0.000071242 10 1 -0.000005247 -0.000000447 0.000007276 11 1 -0.000021340 -0.000000633 0.000020922 12 1 -0.000019160 0.000017315 -0.000049687 13 6 0.000025091 0.000018609 0.000009092 14 6 -0.000037125 -0.000015811 0.000020059 15 1 0.000033897 -0.000000072 -0.000034343 16 1 -0.000020274 -0.000000164 0.000009654 17 1 -0.000003559 -0.000002841 0.000000414 18 1 0.000003279 -0.000001800 -0.000000068 19 1 0.000010850 0.000002126 -0.000009648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461743 RMS 0.000146937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581799 RMS 0.000107673 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04467 0.00287 0.00997 0.01185 0.01391 Eigenvalues --- 0.01702 0.01895 0.02023 0.02088 0.02148 Eigenvalues --- 0.02357 0.02894 0.03453 0.04399 0.04483 Eigenvalues --- 0.05136 0.06383 0.07880 0.08499 0.08586 Eigenvalues --- 0.08625 0.10175 0.10502 0.10713 0.10819 Eigenvalues --- 0.10933 0.13386 0.14142 0.15004 0.15343 Eigenvalues --- 0.17950 0.19070 0.26070 0.26386 0.26849 Eigenvalues --- 0.26890 0.27291 0.27930 0.27974 0.28042 Eigenvalues --- 0.35589 0.37352 0.37731 0.39834 0.46851 Eigenvalues --- 0.50466 0.59815 0.61944 0.73404 0.75484 Eigenvalues --- 0.77370 Eigenvectors required to have negative eigenvalues: R3 D6 D37 D17 D29 1 0.77210 0.18544 -0.18005 -0.17851 0.17215 D9 D38 R2 D18 R5 1 0.16772 -0.16426 -0.14527 -0.13508 0.12028 RFO step: Lambda0=3.483125802D-06 Lambda=-4.26267750D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222698 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69551 -0.00001 0.00000 -0.00020 -0.00020 2.69531 R2 2.78125 0.00037 0.00000 -0.00045 -0.00045 2.78079 R3 3.61620 -0.00024 0.00000 0.00683 0.00683 3.62303 R4 2.63255 0.00033 0.00000 -0.00035 -0.00035 2.63221 R5 2.66402 -0.00022 0.00000 0.00044 0.00044 2.66446 R6 2.04926 0.00000 0.00000 0.00001 0.00001 2.04928 R7 2.81134 0.00017 0.00000 0.00005 0.00005 2.81139 R8 2.06303 0.00004 0.00000 0.00003 0.00003 2.06305 R9 2.81009 -0.00006 0.00000 -0.00010 -0.00010 2.80998 R10 2.53217 -0.00002 0.00000 0.00001 0.00001 2.53218 R11 2.79577 0.00002 0.00000 -0.00011 -0.00011 2.79566 R12 2.53486 -0.00001 0.00000 -0.00001 -0.00001 2.53485 R13 2.62176 0.00025 0.00000 -0.00025 -0.00025 2.62151 R14 2.06066 0.00000 0.00000 -0.00002 -0.00002 2.06064 R15 2.06064 0.00000 0.00000 -0.00003 -0.00003 2.06061 R16 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04099 0.00000 0.00000 -0.00001 -0.00001 2.04098 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.28068 0.00004 0.00000 0.00056 0.00056 2.28124 A2 2.09821 -0.00058 0.00000 -0.00229 -0.00229 2.09593 A3 2.05867 -0.00008 0.00000 -0.00002 -0.00002 2.05866 A4 2.11095 0.00005 0.00000 0.00021 0.00021 2.11116 A5 2.10200 0.00002 0.00000 -0.00018 -0.00018 2.10182 A6 1.67590 -0.00020 0.00000 -0.00176 -0.00176 1.67414 A7 1.63154 0.00008 0.00000 0.00117 0.00117 1.63272 A8 1.66929 0.00012 0.00000 -0.00077 -0.00077 1.66852 A9 2.08570 0.00005 0.00000 0.00040 0.00040 2.08610 A10 2.11087 -0.00001 0.00000 0.00039 0.00038 2.11126 A11 2.04624 -0.00004 0.00000 -0.00036 -0.00036 2.04588 A12 2.00982 -0.00006 0.00000 0.00014 0.00014 2.00996 A13 2.10671 0.00006 0.00000 0.00004 0.00004 2.10675 A14 2.16658 0.00000 0.00000 -0.00017 -0.00017 2.16641 A15 2.01149 -0.00001 0.00000 -0.00004 -0.00004 2.01145 A16 2.15266 -0.00001 0.00000 0.00007 0.00007 2.15273 A17 2.11895 0.00001 0.00000 -0.00004 -0.00004 2.11891 A18 2.08811 0.00005 0.00000 0.00003 0.00003 2.08814 A19 2.02876 -0.00003 0.00000 0.00018 0.00018 2.02893 A20 2.10182 -0.00003 0.00000 0.00024 0.00024 2.10206 A21 2.08932 -0.00001 0.00000 -0.00002 -0.00002 2.08930 A22 2.08375 0.00000 0.00000 -0.00016 -0.00016 2.08359 A23 2.10294 0.00001 0.00000 0.00016 0.00016 2.10309 A24 2.15563 0.00000 0.00000 -0.00001 -0.00001 2.15562 A25 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A26 1.97356 0.00000 0.00000 0.00000 0.00000 1.97356 A27 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A28 2.15884 0.00000 0.00000 -0.00001 -0.00001 2.15883 A29 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 D1 -1.84829 -0.00004 0.00000 0.00195 0.00195 -1.84634 D2 -1.11407 -0.00009 0.00000 -0.00456 -0.00456 -1.11863 D3 0.98323 -0.00005 0.00000 -0.00420 -0.00420 0.97903 D4 3.03973 -0.00006 0.00000 -0.00449 -0.00449 3.03524 D5 1.16723 -0.00007 0.00000 0.00138 0.00138 1.16861 D6 -0.53376 -0.00005 0.00000 0.00097 0.00097 -0.53279 D7 2.91752 -0.00005 0.00000 -0.00056 -0.00056 2.91696 D8 -1.81224 -0.00004 0.00000 0.00128 0.00128 -1.81096 D9 2.76995 -0.00002 0.00000 0.00088 0.00088 2.77083 D10 -0.06195 -0.00002 0.00000 -0.00065 -0.00065 -0.06260 D11 0.02224 0.00000 0.00000 0.00010 0.00010 0.02234 D12 -2.99159 0.00002 0.00000 0.00030 0.00030 -2.99129 D13 3.00257 -0.00003 0.00000 0.00024 0.00024 3.00281 D14 -0.01125 -0.00001 0.00000 0.00043 0.00043 -0.01082 D15 -1.21035 0.00022 0.00000 -0.00077 -0.00077 -1.21112 D16 1.94435 0.00017 0.00000 -0.00136 -0.00136 1.94299 D17 0.51625 0.00004 0.00000 -0.00207 -0.00207 0.51419 D18 -2.61224 -0.00001 0.00000 -0.00265 -0.00265 -2.61489 D19 -2.92374 0.00005 0.00000 -0.00047 -0.00047 -2.92422 D20 0.23095 0.00000 0.00000 -0.00106 -0.00106 0.22989 D21 -0.01745 0.00003 0.00000 0.00208 0.00208 -0.01536 D22 3.13849 0.00000 0.00000 0.00313 0.00313 -3.14157 D23 3.11054 0.00009 0.00000 0.00269 0.00269 3.11323 D24 -0.01671 0.00005 0.00000 0.00374 0.00374 -0.01297 D25 -0.02269 0.00004 0.00000 0.00073 0.00073 -0.02195 D26 3.12102 0.00004 0.00000 0.00068 0.00068 3.12170 D27 3.13323 -0.00002 0.00000 0.00009 0.00009 3.13332 D28 -0.00625 -0.00002 0.00000 0.00004 0.00004 -0.00621 D29 -0.47356 -0.00009 0.00000 -0.00114 -0.00114 -0.47470 D30 3.04427 -0.00005 0.00000 -0.00244 -0.00244 3.04182 D31 2.65400 -0.00006 0.00000 -0.00216 -0.00216 2.65183 D32 -0.11136 -0.00002 0.00000 -0.00347 -0.00347 -0.11483 D33 -3.13805 0.00001 0.00000 -0.00047 -0.00047 -3.13851 D34 -0.00682 0.00001 0.00000 -0.00041 -0.00041 -0.00723 D35 0.01874 -0.00002 0.00000 0.00064 0.00064 0.01939 D36 -3.13322 -0.00002 0.00000 0.00071 0.00071 -3.13251 D37 0.49132 0.00007 0.00000 -0.00003 -0.00003 0.49129 D38 -2.77946 0.00005 0.00000 -0.00025 -0.00025 -2.77971 D39 -3.04244 0.00003 0.00000 0.00131 0.00131 -3.04112 D40 -0.03004 0.00001 0.00000 0.00110 0.00110 -0.02894 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.006945 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy=-3.896409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618653 -0.087317 -0.446822 2 8 0 2.061230 1.258863 -0.608823 3 8 0 0.677416 -0.890524 -1.243274 4 6 0 -0.660486 -2.009092 0.524699 5 6 0 -1.080007 -1.258501 -0.571108 6 6 0 -1.412511 0.180262 -0.390228 7 6 0 -0.667915 0.869420 0.696854 8 6 0 0.278368 0.018515 1.451266 9 6 0 0.046787 -1.345813 1.548344 10 1 0 -2.864123 0.263182 -1.954817 11 1 0 -0.737653 -3.090772 0.522461 12 1 0 -1.441867 -1.744307 -1.479350 13 6 0 -2.334084 0.771907 -1.162353 14 6 0 -0.839053 2.164481 1.001558 15 1 0 0.902811 0.526579 2.186801 16 1 0 0.508018 -1.930109 2.345148 17 1 0 -0.295823 2.664999 1.789510 18 1 0 -1.524599 2.816537 0.481570 19 1 0 -2.622415 1.809005 -1.057186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426296 0.000000 3 O 1.471531 2.633882 0.000000 4 C 3.135530 4.401380 2.483326 0.000000 5 C 2.944467 4.025658 1.917225 1.392903 0.000000 6 C 3.043477 3.643905 2.498413 2.489158 1.487722 7 C 2.729786 3.050359 2.944727 2.883666 2.511095 8 C 2.326006 2.993498 2.871610 2.418918 2.750628 9 C 2.834654 3.936456 2.897950 1.409972 2.401950 10 H 4.742592 5.202133 3.792075 4.020852 2.722727 11 H 3.938582 5.294608 3.156158 1.084431 2.161091 12 H 3.630222 4.695587 2.296963 2.167229 1.091721 13 C 4.107844 4.456715 3.440837 3.658010 2.458625 14 C 3.634380 3.438766 4.083137 4.204521 3.774672 15 H 2.797368 3.113469 3.718118 3.411174 3.837205 16 H 3.524839 4.616055 3.739814 2.164641 3.387835 17 H 4.030092 3.644848 4.773544 4.855909 4.645570 18 H 4.378849 4.058753 4.643949 4.902576 4.232225 19 H 4.685642 4.737111 4.267432 4.574866 3.467692 6 7 8 9 10 6 C 0.000000 7 C 1.486980 0.000000 8 C 2.505261 1.479402 0.000000 9 C 2.866446 2.478526 1.387243 0.000000 10 H 2.135882 3.496028 4.640745 4.830569 0.000000 11 H 3.462383 3.964643 3.400389 2.170867 4.680576 12 H 2.211564 3.488042 3.828219 3.397325 2.505772 13 C 1.339970 2.498456 3.771407 4.183439 1.080620 14 C 2.490592 1.341385 2.460901 3.661400 4.056600 15 H 3.481628 2.191955 1.090445 2.155517 5.604656 16 H 3.952768 3.455005 2.156131 1.090428 5.888256 17 H 3.488863 2.134585 2.729099 4.032636 5.136621 18 H 2.778946 2.138111 3.466977 4.575196 3.774907 19 H 2.135768 2.789184 4.232343 4.885315 1.803810 11 12 13 14 15 11 H 0.000000 12 H 2.513192 0.000000 13 C 4.506382 2.688470 0.000000 14 C 5.278020 4.668717 2.976054 0.000000 15 H 4.306550 4.908676 4.664174 2.668635 0.000000 16 H 2.494197 4.296901 5.261274 4.515031 2.493241 17 H 5.910120 5.607214 4.056082 1.080039 2.483427 18 H 5.959635 4.965214 2.745590 1.079602 3.747539 19 H 5.482283 3.768016 1.081558 2.746848 4.959364 16 17 18 19 16 H 0.000000 17 H 4.697863 0.000000 18 H 5.489545 1.800989 0.000000 19 H 5.946130 3.774842 2.141983 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 16 0 1.619997 0.119056 -0.438411 2 8 0 1.887594 1.506542 -0.632309 3 8 0 0.791594 -0.816336 -1.215710 4 6 0 -0.398244 -2.054631 0.578118 5 6 0 -0.906625 -1.389809 -0.535318 6 6 0 -1.420689 -0.001435 -0.388784 7 6 0 -0.773693 0.802610 0.681738 8 6 0 0.271046 0.097554 1.456364 9 6 0 0.215243 -1.282507 1.585829 10 1 0 -2.865947 -0.141497 -1.955182 11 1 0 -0.336665 -3.137057 0.601601 12 1 0 -1.200561 -1.939126 -1.431815 13 6 0 -2.407762 0.449295 -1.174944 14 6 0 -1.109765 2.072027 0.955511 15 1 0 0.823131 0.698406 2.179723 16 1 0 0.744725 -1.784165 2.396397 17 1 0 -0.637435 2.656261 1.731436 18 1 0 -1.871272 2.618745 0.420025 19 1 0 -2.826487 1.443263 -1.094537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961196 1.1015313 0.9361444 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5579997855 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000022 0.000854 -0.001656 Ang= 0.21 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) = 0.953552412051E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000031765 0.000055585 0.000044581 2 8 0.000006778 0.000011134 -0.000006770 3 8 -0.000077474 -0.000078902 0.000004611 4 6 0.000059694 -0.000027533 0.000038886 5 6 -0.000037216 0.000034190 -0.000038528 6 6 0.000008136 0.000007903 0.000004055 7 6 0.000007371 0.000016030 -0.000017031 8 6 0.000019180 0.000034233 -0.000023728 9 6 -0.000026036 -0.000060026 -0.000003899 10 1 -0.000000779 -0.000000124 0.000000414 11 1 0.000001787 -0.000001584 0.000001867 12 1 0.000013036 0.000010709 -0.000012136 13 6 0.000005393 0.000003897 -0.000001320 14 6 -0.000015426 -0.000007141 0.000011935 15 1 0.000008375 0.000001983 -0.000004760 16 1 -0.000006586 -0.000000817 0.000003533 17 1 0.000000358 0.000000122 -0.000000463 18 1 0.000000779 0.000000049 -0.000000490 19 1 0.000000866 0.000000291 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078902 RMS 0.000025355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081535 RMS 0.000016008 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04337 0.00133 0.01012 0.01168 0.01321 Eigenvalues --- 0.01700 0.01884 0.02005 0.02056 0.02144 Eigenvalues --- 0.02368 0.02887 0.03543 0.04392 0.04490 Eigenvalues --- 0.05032 0.06502 0.07895 0.08488 0.08581 Eigenvalues --- 0.08615 0.10179 0.10504 0.10713 0.10819 Eigenvalues --- 0.10934 0.13394 0.14193 0.15005 0.15350 Eigenvalues --- 0.17953 0.19164 0.26072 0.26385 0.26849 Eigenvalues --- 0.26890 0.27290 0.27930 0.27975 0.28042 Eigenvalues --- 0.35545 0.37374 0.37747 0.39844 0.46858 Eigenvalues --- 0.50465 0.59819 0.61957 0.73410 0.75485 Eigenvalues --- 0.77371 Eigenvectors required to have negative eigenvalues: R3 D6 D29 D37 D9 1 0.76885 0.20043 0.19347 -0.17993 0.17301 D17 D38 R2 D18 D31 1 -0.17179 -0.16233 -0.14213 -0.12568 0.12212 RFO step: Lambda0=7.897000697D-08 Lambda=-6.08765165D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399591 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69531 0.00001 0.00000 0.00010 0.00010 2.69541 R2 2.78079 0.00008 0.00000 0.00015 0.00015 2.78094 R3 3.62303 -0.00005 0.00000 0.00017 0.00017 3.62320 R4 2.63221 0.00005 0.00000 -0.00003 -0.00003 2.63218 R5 2.66446 -0.00003 0.00000 0.00002 0.00002 2.66448 R6 2.04928 0.00000 0.00000 0.00002 0.00002 2.04929 R7 2.81139 0.00001 0.00000 -0.00011 -0.00012 2.81127 R8 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R9 2.80998 -0.00001 0.00000 0.00001 0.00001 2.80999 R10 2.53218 0.00000 0.00000 0.00005 0.00005 2.53222 R11 2.79566 0.00001 0.00000 0.00008 0.00008 2.79574 R12 2.53485 0.00000 0.00000 -0.00003 -0.00003 2.53482 R13 2.62151 0.00005 0.00000 0.00010 0.00010 2.62161 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R16 2.04208 0.00000 0.00000 0.00001 0.00001 2.04208 R17 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R18 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04096 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.28124 -0.00001 0.00000 -0.00044 -0.00044 2.28080 A2 2.09593 -0.00001 0.00000 0.00058 0.00058 2.09651 A3 2.05866 -0.00001 0.00000 0.00008 0.00008 2.05874 A4 2.11116 0.00001 0.00000 0.00001 0.00001 2.11116 A5 2.10182 0.00000 0.00000 -0.00007 -0.00007 2.10176 A6 1.67414 -0.00002 0.00000 -0.00097 -0.00097 1.67317 A7 1.63272 -0.00001 0.00000 -0.00118 -0.00118 1.63153 A8 1.66852 0.00001 0.00000 0.00027 0.00027 1.66879 A9 2.08610 0.00001 0.00000 0.00075 0.00075 2.08685 A10 2.11126 0.00000 0.00000 -0.00003 -0.00003 2.11122 A11 2.04588 0.00000 0.00000 -0.00015 -0.00015 2.04573 A12 2.00996 0.00000 0.00000 0.00014 0.00014 2.01009 A13 2.10675 0.00001 0.00000 0.00003 0.00003 2.10678 A14 2.16641 0.00000 0.00000 -0.00016 -0.00016 2.16625 A15 2.01145 0.00000 0.00000 -0.00003 -0.00003 2.01142 A16 2.15273 0.00000 0.00000 0.00010 0.00010 2.15283 A17 2.11891 0.00000 0.00000 -0.00009 -0.00009 2.11882 A18 2.08814 0.00001 0.00000 -0.00039 -0.00039 2.08775 A19 2.02893 0.00000 0.00000 0.00006 0.00006 2.02900 A20 2.10206 0.00000 0.00000 0.00008 0.00008 2.10214 A21 2.08930 -0.00001 0.00000 -0.00003 -0.00003 2.08927 A22 2.08359 0.00000 0.00000 0.00001 0.00001 2.08360 A23 2.10309 0.00000 0.00000 0.00003 0.00003 2.10312 A24 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A27 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84634 -0.00001 0.00000 0.00213 0.00213 -1.84421 D2 -1.11863 -0.00003 0.00000 -0.00225 -0.00225 -1.12088 D3 0.97903 -0.00002 0.00000 -0.00180 -0.00180 0.97723 D4 3.03524 -0.00002 0.00000 -0.00209 -0.00209 3.03314 D5 1.16861 -0.00001 0.00000 -0.00008 -0.00008 1.16853 D6 -0.53279 0.00001 0.00000 0.00173 0.00173 -0.53106 D7 2.91696 -0.00001 0.00000 -0.00037 -0.00037 2.91659 D8 -1.81096 -0.00001 0.00000 -0.00023 -0.00023 -1.81118 D9 2.77083 0.00001 0.00000 0.00158 0.00158 2.77241 D10 -0.06260 -0.00001 0.00000 -0.00052 -0.00052 -0.06312 D11 0.02234 -0.00001 0.00000 0.00000 0.00000 0.02234 D12 -2.99129 -0.00001 0.00000 -0.00007 -0.00007 -2.99137 D13 3.00281 -0.00001 0.00000 0.00016 0.00016 3.00297 D14 -0.01082 -0.00001 0.00000 0.00008 0.00008 -0.01074 D15 -1.21112 0.00002 0.00000 -0.00268 -0.00268 -1.21380 D16 1.94299 0.00002 0.00000 -0.00361 -0.00361 1.93938 D17 0.51419 -0.00001 0.00000 -0.00438 -0.00438 0.50981 D18 -2.61489 -0.00001 0.00000 -0.00531 -0.00531 -2.62020 D19 -2.92422 0.00001 0.00000 -0.00234 -0.00234 -2.92655 D20 0.22989 0.00001 0.00000 -0.00327 -0.00327 0.22662 D21 -0.01536 0.00001 0.00000 0.00503 0.00503 -0.01033 D22 -3.14157 0.00001 0.00000 0.00612 0.00612 -3.13544 D23 3.11323 0.00001 0.00000 0.00600 0.00600 3.11924 D24 -0.01297 0.00001 0.00000 0.00709 0.00709 -0.00588 D25 -0.02195 0.00000 0.00000 0.00097 0.00097 -0.02098 D26 3.12170 0.00000 0.00000 0.00106 0.00106 3.12276 D27 3.13332 0.00000 0.00000 -0.00005 -0.00005 3.13327 D28 -0.00621 0.00000 0.00000 0.00004 0.00004 -0.00617 D29 -0.47470 -0.00001 0.00000 -0.00346 -0.00346 -0.47816 D30 3.04182 -0.00001 0.00000 -0.00278 -0.00278 3.03904 D31 2.65183 -0.00001 0.00000 -0.00452 -0.00452 2.64731 D32 -0.11483 -0.00001 0.00000 -0.00385 -0.00385 -0.11868 D33 -3.13851 0.00000 0.00000 -0.00034 -0.00034 -3.13886 D34 -0.00723 0.00000 0.00000 -0.00035 -0.00035 -0.00758 D35 0.01939 0.00000 0.00000 0.00081 0.00081 0.02020 D36 -3.13251 0.00000 0.00000 0.00080 0.00080 -3.13171 D37 0.49129 0.00001 0.00000 0.00078 0.00078 0.49207 D38 -2.77971 0.00000 0.00000 0.00085 0.00085 -2.77886 D39 -3.04112 0.00001 0.00000 0.00007 0.00006 -3.04106 D40 -0.02894 0.00000 0.00000 0.00014 0.00014 -0.02881 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012785 0.001800 NO RMS Displacement 0.003996 0.001200 NO Predicted change in Energy=-2.648712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617495 -0.087428 -0.449354 2 8 0 2.058142 1.259022 -0.614797 3 8 0 0.675478 -0.892807 -1.242829 4 6 0 -0.660873 -2.009063 0.526413 5 6 0 -1.081853 -1.259068 -0.569227 6 6 0 -1.411816 0.180461 -0.390303 7 6 0 -0.668084 0.869284 0.697588 8 6 0 0.279962 0.018848 1.450393 9 6 0 0.048131 -1.345409 1.548630 10 1 0 -2.859398 0.265202 -1.958554 11 1 0 -0.738449 -3.090723 0.525044 12 1 0 -1.444880 -1.745396 -1.476724 13 6 0 -2.329922 0.773564 -1.165477 14 6 0 -0.842193 2.163242 1.005207 15 1 0 0.905688 0.527233 2.184613 16 1 0 0.510320 -1.929374 2.345113 17 1 0 -0.299767 2.663354 1.793959 18 1 0 -1.529585 2.814772 0.486997 19 1 0 -2.615650 1.811603 -1.062445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426348 0.000000 3 O 1.471610 2.633733 0.000000 4 C 3.136202 4.401793 2.482353 0.000000 5 C 2.945096 4.025223 1.917315 1.392890 0.000000 6 C 3.041707 3.640645 2.497098 2.489638 1.487661 7 C 2.730320 3.050665 2.945393 2.883441 2.511157 8 C 2.325797 2.994156 2.870713 2.418953 2.750722 9 C 2.835025 3.937464 2.896663 1.409983 2.402007 10 H 4.737574 5.193800 3.787953 4.022543 2.722737 11 H 3.939506 5.295322 3.155218 1.084439 2.161091 12 H 3.630770 4.694743 2.297288 2.167197 1.091721 13 C 4.103199 4.449047 3.437325 3.659402 2.458614 14 C 3.637490 3.442959 4.086126 4.203600 3.774717 15 H 2.796831 3.114541 3.717105 3.411236 3.837294 16 H 3.525287 4.617649 3.738325 2.164651 3.387875 17 H 4.034247 3.651574 4.776972 4.854745 4.645611 18 H 4.382195 4.062769 4.647659 4.901591 4.232286 19 H 4.679927 4.727585 4.263554 4.576364 3.467682 6 7 8 9 10 6 C 0.000000 7 C 1.486984 0.000000 8 C 2.505273 1.479442 0.000000 9 C 2.866913 2.478327 1.387297 0.000000 10 H 2.135904 3.495978 4.640818 4.831991 0.000000 11 H 3.462936 3.964389 3.400421 2.170842 4.682832 12 H 2.211409 3.488208 3.828270 3.397329 2.505099 13 C 1.339994 2.498375 3.771454 4.184682 1.080624 14 C 2.490651 1.341369 2.460863 3.660413 4.056545 15 H 3.481561 2.192031 1.090443 2.155612 5.604495 16 H 3.953291 3.454774 2.156190 1.090421 5.890052 17 H 3.488898 2.134566 2.729017 4.031302 5.136556 18 H 2.779050 2.138096 3.466955 4.574206 3.774842 19 H 2.135794 2.789031 4.232363 4.886734 1.803824 11 12 13 14 15 11 H 0.000000 12 H 2.513170 0.000000 13 C 4.508144 2.687997 0.000000 14 C 5.276881 4.669118 2.975973 0.000000 15 H 4.306618 4.908706 4.664006 2.668822 0.000000 16 H 2.494154 4.296870 5.262802 4.513773 2.493389 17 H 5.908637 5.607649 4.055996 1.080031 2.483696 18 H 5.958373 4.965733 2.745495 1.079602 3.747704 19 H 5.484232 3.767568 1.081564 2.746632 4.959114 16 17 18 19 16 H 0.000000 17 H 4.696079 0.000000 18 H 5.488235 1.800980 0.000000 19 H 5.947945 3.774631 2.141648 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 16 0 1.619619 0.125716 -0.437309 2 8 0 1.880362 1.514415 -0.632233 3 8 0 0.795619 -0.813894 -1.214349 4 6 0 -0.391418 -2.056701 0.576866 5 6 0 -0.901739 -1.393012 -0.536341 6 6 0 -1.418888 -0.005754 -0.390718 7 6 0 -0.777628 0.798791 0.682881 8 6 0 0.270116 0.097261 1.456725 9 6 0 0.219055 -1.283121 1.585304 10 1 0 -2.857095 -0.146816 -1.963533 11 1 0 -0.326191 -3.138934 0.599798 12 1 0 -1.193121 -1.942822 -1.433370 13 6 0 -2.403027 0.444181 -1.181042 14 6 0 -1.121800 2.065118 0.960788 15 1 0 0.819893 0.699632 2.180577 16 1 0 0.749928 -1.783469 2.395763 17 1 0 -0.653788 2.649546 1.739169 18 1 0 -1.886207 2.608982 0.426527 19 1 0 -2.823187 1.437669 -1.102117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949836 1.1018704 0.9368924 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5651239542 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000517 0.000563 -0.001892 Ang= -0.23 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) = 0.953557896139E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000040580 0.000010517 0.000048296 2 8 -0.000005136 -0.000007585 0.000011630 3 8 0.000024106 -0.000042452 -0.000070110 4 6 -0.000004370 -0.000004136 0.000093070 5 6 0.000090656 0.000034723 -0.000068950 6 6 -0.000054723 0.000028886 0.000025390 7 6 -0.000004626 -0.000007674 0.000017243 8 6 0.000024180 0.000029384 -0.000030831 9 6 -0.000011990 -0.000034417 -0.000024449 10 1 0.000000019 0.000000058 0.000000547 11 1 -0.000006931 0.000000849 0.000000947 12 1 -0.000010597 -0.000004702 -0.000000303 13 6 -0.000007345 -0.000003112 0.000012144 14 6 0.000007098 0.000003024 -0.000011900 15 1 -0.000004678 -0.000002155 0.000001091 16 1 0.000003011 -0.000000109 -0.000002775 17 1 -0.000000864 -0.000000774 0.000000447 18 1 0.000000992 -0.000000612 -0.000000111 19 1 0.000001779 0.000000287 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093070 RMS 0.000027881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227075 RMS 0.000027690 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05088 0.00161 0.01001 0.01173 0.01376 Eigenvalues --- 0.01702 0.01893 0.02025 0.02132 0.02163 Eigenvalues --- 0.02371 0.02938 0.03597 0.04397 0.04497 Eigenvalues --- 0.05034 0.06622 0.07909 0.08506 0.08588 Eigenvalues --- 0.08635 0.10183 0.10506 0.10714 0.10819 Eigenvalues --- 0.10934 0.13406 0.14237 0.15006 0.15362 Eigenvalues --- 0.17955 0.19254 0.26074 0.26386 0.26849 Eigenvalues --- 0.26890 0.27291 0.27930 0.27977 0.28043 Eigenvalues --- 0.35530 0.37393 0.37775 0.39857 0.46875 Eigenvalues --- 0.50463 0.59824 0.61952 0.73439 0.75488 Eigenvalues --- 0.77376 Eigenvectors required to have negative eigenvalues: R3 D29 D6 D37 D38 1 0.77723 0.20436 0.18771 -0.17976 -0.16265 D9 R2 D17 D31 R5 1 0.16150 -0.15245 -0.14856 0.13611 0.12526 RFO step: Lambda0=7.097861691D-08 Lambda=-4.35965973D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170207 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69541 -0.00001 0.00000 -0.00006 -0.00006 2.69535 R2 2.78094 0.00000 0.00000 -0.00015 -0.00015 2.78079 R3 3.62320 -0.00002 0.00000 0.00111 0.00111 3.62431 R4 2.63218 0.00005 0.00000 -0.00003 -0.00003 2.63215 R5 2.66448 -0.00003 0.00000 0.00004 0.00004 2.66452 R6 2.04929 0.00000 0.00000 0.00000 0.00000 2.04930 R7 2.81127 0.00004 0.00000 0.00006 0.00006 2.81133 R8 2.06305 0.00001 0.00000 -0.00001 -0.00001 2.06304 R9 2.80999 -0.00001 0.00000 -0.00002 -0.00002 2.80997 R10 2.53222 0.00000 0.00000 -0.00002 -0.00002 2.53220 R11 2.79574 -0.00001 0.00000 -0.00006 -0.00006 2.79569 R12 2.53482 0.00000 0.00000 0.00001 0.00001 2.53483 R13 2.62161 0.00003 0.00000 -0.00009 -0.00009 2.62153 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R18 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.28080 0.00002 0.00000 0.00026 0.00026 2.28106 A2 2.09651 -0.00023 0.00000 -0.00086 -0.00086 2.09565 A3 2.05874 -0.00001 0.00000 -0.00001 -0.00001 2.05873 A4 2.11116 0.00000 0.00000 -0.00001 -0.00001 2.11116 A5 2.10176 0.00001 0.00000 0.00000 0.00000 2.10176 A6 1.67317 -0.00003 0.00000 0.00031 0.00031 1.67348 A7 1.63153 0.00002 0.00000 0.00077 0.00077 1.63230 A8 1.66879 0.00002 0.00000 -0.00036 -0.00036 1.66844 A9 2.08685 -0.00001 0.00000 -0.00037 -0.00037 2.08649 A10 2.11122 0.00001 0.00000 0.00009 0.00009 2.11132 A11 2.04573 0.00000 0.00000 0.00006 0.00006 2.04579 A12 2.01009 0.00000 0.00000 -0.00003 -0.00003 2.01007 A13 2.10678 0.00001 0.00000 -0.00002 -0.00002 2.10676 A14 2.16625 0.00000 0.00000 0.00005 0.00005 2.16629 A15 2.01142 0.00000 0.00000 0.00002 0.00002 2.01143 A16 2.15283 -0.00001 0.00000 -0.00005 -0.00005 2.15277 A17 2.11882 0.00000 0.00000 0.00004 0.00004 2.11886 A18 2.08775 0.00000 0.00000 0.00018 0.00018 2.08793 A19 2.02900 0.00000 0.00000 0.00000 0.00000 2.02899 A20 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A21 2.08927 0.00001 0.00000 0.00001 0.00001 2.08929 A22 2.08360 0.00000 0.00000 -0.00003 -0.00003 2.08357 A23 2.10312 0.00000 0.00000 0.00001 0.00001 2.10314 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00001 0.00001 1.97238 D1 -1.84421 0.00002 0.00000 -0.00057 -0.00057 -1.84478 D2 -1.12088 0.00002 0.00000 0.00048 0.00048 -1.12040 D3 0.97723 0.00001 0.00000 0.00027 0.00027 0.97750 D4 3.03314 0.00001 0.00000 0.00040 0.00040 3.03354 D5 1.16853 -0.00002 0.00000 0.00020 0.00020 1.16873 D6 -0.53106 -0.00002 0.00000 -0.00081 -0.00081 -0.53187 D7 2.91659 -0.00001 0.00000 -0.00001 -0.00001 2.91659 D8 -1.81118 0.00000 0.00000 0.00035 0.00035 -1.81083 D9 2.77241 -0.00001 0.00000 -0.00066 -0.00066 2.77175 D10 -0.06312 0.00001 0.00000 0.00014 0.00014 -0.06298 D11 0.02234 0.00001 0.00000 0.00015 0.00015 0.02250 D12 -2.99137 0.00001 0.00000 0.00023 0.00023 -2.99114 D13 3.00297 0.00000 0.00000 0.00000 0.00000 3.00297 D14 -0.01074 0.00000 0.00000 0.00008 0.00008 -0.01066 D15 -1.21380 0.00004 0.00000 0.00111 0.00111 -1.21268 D16 1.93938 0.00003 0.00000 0.00159 0.00159 1.94096 D17 0.50981 0.00002 0.00000 0.00187 0.00187 0.51167 D18 -2.62020 0.00001 0.00000 0.00234 0.00234 -2.61787 D19 -2.92655 0.00000 0.00000 0.00110 0.00110 -2.92545 D20 0.22662 0.00000 0.00000 0.00157 0.00157 0.22819 D21 -0.01033 0.00000 0.00000 -0.00215 -0.00215 -0.01248 D22 -3.13544 -0.00001 0.00000 -0.00254 -0.00254 -3.13799 D23 3.11924 0.00001 0.00000 -0.00264 -0.00264 3.11659 D24 -0.00588 0.00000 0.00000 -0.00303 -0.00303 -0.00891 D25 -0.02098 0.00001 0.00000 -0.00046 -0.00046 -0.02144 D26 3.12276 0.00001 0.00000 -0.00049 -0.00049 3.12227 D27 3.13327 0.00000 0.00000 0.00005 0.00005 3.13333 D28 -0.00617 0.00000 0.00000 0.00002 0.00002 -0.00615 D29 -0.47816 -0.00001 0.00000 0.00154 0.00154 -0.47662 D30 3.03904 0.00000 0.00000 0.00103 0.00103 3.04007 D31 2.64731 -0.00001 0.00000 0.00192 0.00192 2.64923 D32 -0.11868 0.00001 0.00000 0.00142 0.00142 -0.11726 D33 -3.13886 0.00000 0.00000 0.00011 0.00011 -3.13874 D34 -0.00758 0.00000 0.00000 0.00010 0.00010 -0.00748 D35 0.02020 -0.00001 0.00000 -0.00030 -0.00030 0.01990 D36 -3.13171 -0.00001 0.00000 -0.00032 -0.00032 -3.13203 D37 0.49207 0.00001 0.00000 -0.00047 -0.00047 0.49160 D38 -2.77886 0.00001 0.00000 -0.00055 -0.00055 -2.77941 D39 -3.04106 0.00000 0.00000 0.00006 0.00006 -3.04100 D40 -0.02881 0.00000 0.00000 -0.00002 -0.00002 -0.02883 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005449 0.001800 NO RMS Displacement 0.001702 0.001200 NO Predicted change in Energy=-1.824941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.617997 -0.087429 -0.448307 2 8 0 2.059136 1.259015 -0.612203 3 8 0 0.676932 -0.892280 -1.243296 4 6 0 -0.660812 -2.009025 0.525717 5 6 0 -1.081105 -1.258821 -0.570020 6 6 0 -1.412093 0.180400 -0.390262 7 6 0 -0.668008 0.869364 0.697285 8 6 0 0.279236 0.018728 1.450815 9 6 0 0.047537 -1.345544 1.548531 10 1 0 -2.861440 0.264385 -1.956910 11 1 0 -0.738242 -3.090697 0.524010 12 1 0 -1.443555 -1.744873 -1.477889 13 6 0 -2.331702 0.772893 -1.164102 14 6 0 -0.840890 2.163786 1.003673 15 1 0 0.904524 0.526977 2.185501 16 1 0 0.509406 -1.929700 2.345061 17 1 0 -0.298153 2.664072 1.792106 18 1 0 -1.527487 2.815534 0.484684 19 1 0 -2.618533 1.810533 -1.060145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426316 0.000000 3 O 1.471528 2.633787 0.000000 4 C 3.135957 4.401485 2.483160 0.000000 5 C 2.944847 4.025220 1.917901 1.392872 0.000000 6 C 3.042457 3.641717 2.498466 2.489382 1.487691 7 C 2.730138 3.050230 2.945862 2.883507 2.511152 8 C 2.325987 2.993727 2.871643 2.418942 2.750716 9 C 2.834882 3.936880 2.897564 1.410005 2.402002 10 H 4.739727 5.197076 3.790408 4.021765 2.722722 11 H 3.939147 5.294931 3.155808 1.084441 2.161070 12 H 3.630463 4.694848 2.297480 2.167233 1.091715 13 C 4.105196 4.452007 3.439615 3.658747 2.458615 14 C 3.636253 3.440904 4.085607 4.203953 3.774712 15 H 2.797049 3.113865 3.717894 3.411227 3.837277 16 H 3.525031 4.616814 3.739065 2.164651 3.387846 17 H 4.032597 3.648520 4.776201 4.855214 4.645616 18 H 4.380837 4.060761 4.646855 4.901957 4.232261 19 H 4.682392 4.731323 4.266009 4.575659 3.467686 6 7 8 9 10 6 C 0.000000 7 C 1.486974 0.000000 8 C 2.505255 1.479413 0.000000 9 C 2.866696 2.478395 1.387252 0.000000 10 H 2.135894 3.495982 4.640774 4.831370 0.000000 11 H 3.462664 3.964472 3.400405 2.170864 4.681827 12 H 2.211469 3.488135 3.828264 3.397357 2.505390 13 C 1.339984 2.498388 3.771413 4.184128 1.080623 14 C 2.490612 1.341376 2.460873 3.660815 4.056525 15 H 3.481578 2.192002 1.090442 2.155572 5.604552 16 H 3.953059 3.454885 2.156160 1.090423 5.889275 17 H 3.488871 2.134573 2.729048 4.031854 5.136541 18 H 2.778989 2.138102 3.466956 4.574608 3.774808 19 H 2.135784 2.789069 4.232323 4.886097 1.803820 11 12 13 14 15 11 H 0.000000 12 H 2.513226 0.000000 13 C 4.507346 2.688199 0.000000 14 C 5.277329 4.668937 2.975962 0.000000 15 H 4.306599 4.908686 4.664062 2.668770 0.000000 16 H 2.494146 4.296878 5.262141 4.514338 2.493360 17 H 5.909239 5.607460 4.055989 1.080035 2.483619 18 H 5.958860 4.965486 2.745476 1.079601 3.747659 19 H 5.483347 3.767758 1.081562 2.746661 4.959200 16 17 18 19 16 H 0.000000 17 H 4.696877 0.000000 18 H 5.488823 1.800987 0.000000 19 H 5.947165 3.774656 2.141707 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 16 0 1.619784 0.123450 -0.437622 2 8 0 1.882568 1.511781 -0.632193 3 8 0 0.795045 -0.815126 -1.214974 4 6 0 -0.393691 -2.055838 0.577685 5 6 0 -0.903251 -1.392064 -0.535798 6 6 0 -1.419610 -0.004493 -0.390043 7 6 0 -0.776373 0.800250 0.682211 8 6 0 0.270234 0.097741 1.456651 9 6 0 0.217718 -1.282491 1.585766 10 1 0 -2.860629 -0.145925 -1.960236 11 1 0 -0.329611 -3.138132 0.601043 12 1 0 -1.195319 -1.941846 -1.432613 13 6 0 -2.405115 0.445277 -1.178740 14 6 0 -1.117678 2.067790 0.958152 15 1 0 0.820773 0.699803 2.180179 16 1 0 0.748199 -1.783110 2.396316 17 1 0 -0.648187 2.652435 1.735484 18 1 0 -1.880997 2.612484 0.423181 19 1 0 -2.825070 1.438812 -1.099358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953925 1.1017048 0.9365522 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5569335288 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 -0.000174 0.000600 Ang= 0.08 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) = 0.953540801584E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012568 0.000007198 0.000004078 2 8 0.000003424 0.000001911 -0.000004005 3 8 -0.000015319 -0.000004887 0.000009200 4 6 0.000006643 -0.000002943 -0.000005995 5 6 -0.000009905 0.000000678 -0.000000705 6 6 0.000004801 -0.000001000 -0.000001620 7 6 -0.000000939 0.000002470 -0.000001927 8 6 -0.000002193 -0.000001132 -0.000000847 9 6 -0.000000819 -0.000002449 0.000001327 10 1 -0.000000033 0.000000012 -0.000000036 11 1 0.000000775 -0.000000201 0.000000031 12 1 0.000002660 0.000001124 -0.000001502 13 6 -0.000001924 -0.000000882 0.000001476 14 6 0.000000569 -0.000000123 -0.000000209 15 1 0.000001110 0.000000129 -0.000000340 16 1 -0.000001469 -0.000000006 0.000001174 17 1 -0.000000052 0.000000036 -0.000000049 18 1 0.000000217 0.000000082 -0.000000176 19 1 -0.000000117 -0.000000019 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015319 RMS 0.000003895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036349 RMS 0.000004543 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04970 0.00014 0.01011 0.01173 0.01345 Eigenvalues --- 0.01701 0.01889 0.02015 0.02127 0.02157 Eigenvalues --- 0.02384 0.02937 0.03639 0.04396 0.04502 Eigenvalues --- 0.04980 0.06803 0.07942 0.08499 0.08586 Eigenvalues --- 0.08620 0.10185 0.10507 0.10715 0.10819 Eigenvalues --- 0.10934 0.13424 0.14256 0.15007 0.15369 Eigenvalues --- 0.17963 0.19269 0.26075 0.26385 0.26849 Eigenvalues --- 0.26890 0.27290 0.27930 0.27977 0.28043 Eigenvalues --- 0.35487 0.37408 0.37760 0.39851 0.46861 Eigenvalues --- 0.50469 0.59825 0.62018 0.73459 0.75491 Eigenvalues --- 0.77383 Eigenvectors required to have negative eigenvalues: R3 D29 D6 D37 D9 1 0.77732 0.20588 0.19090 -0.18079 0.16429 D38 D17 R2 D31 R5 1 -0.16359 -0.15116 -0.15057 0.13960 0.12391 RFO step: Lambda0=9.968009751D-11 Lambda=-2.74960202D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00968705 RMS(Int)= 0.00001924 Iteration 2 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69535 0.00000 0.00000 -0.00021 -0.00021 2.69514 R2 2.78079 0.00002 0.00000 0.00005 0.00005 2.78083 R3 3.62431 0.00000 0.00000 -0.00376 -0.00376 3.62055 R4 2.63215 0.00000 0.00000 0.00000 0.00000 2.63215 R5 2.66452 0.00000 0.00000 0.00014 0.00014 2.66467 R6 2.04930 0.00000 0.00000 -0.00009 -0.00009 2.04921 R7 2.81133 0.00000 0.00000 0.00007 0.00007 2.81140 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06305 R9 2.80997 0.00000 0.00000 0.00002 0.00001 2.80999 R10 2.53220 0.00000 0.00000 -0.00007 -0.00007 2.53213 R11 2.79569 0.00000 0.00000 -0.00014 -0.00014 2.79554 R12 2.53483 0.00000 0.00000 0.00007 0.00007 2.53491 R13 2.62153 0.00000 0.00000 -0.00019 -0.00018 2.62134 R14 2.06064 0.00000 0.00000 -0.00001 -0.00001 2.06063 R15 2.06060 0.00000 0.00000 0.00002 0.00002 2.06062 R16 2.04208 0.00000 0.00000 -0.00003 -0.00003 2.04205 R17 2.04386 0.00000 0.00000 -0.00004 -0.00004 2.04382 R18 2.04097 0.00000 0.00000 0.00001 0.00001 2.04099 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04016 A1 2.28106 0.00000 0.00000 0.00073 0.00073 2.28179 A2 2.09565 0.00004 0.00000 0.00363 0.00363 2.09928 A3 2.05873 0.00000 0.00000 -0.00027 -0.00028 2.05845 A4 2.11116 0.00000 0.00000 0.00027 0.00027 2.11143 A5 2.10176 0.00000 0.00000 0.00008 0.00008 2.10184 A6 1.67348 0.00000 0.00000 -0.00020 -0.00020 1.67328 A7 1.63230 0.00000 0.00000 0.00161 0.00161 1.63392 A8 1.66844 0.00000 0.00000 0.00007 0.00006 1.66850 A9 2.08649 0.00000 0.00000 -0.00086 -0.00087 2.08562 A10 2.11132 0.00000 0.00000 0.00024 0.00025 2.11156 A11 2.04579 0.00000 0.00000 0.00018 0.00019 2.04597 A12 2.01007 0.00000 0.00000 -0.00015 -0.00017 2.00990 A13 2.10676 0.00000 0.00000 -0.00009 -0.00008 2.10668 A14 2.16629 0.00000 0.00000 0.00021 0.00022 2.16651 A15 2.01143 0.00000 0.00000 0.00008 0.00006 2.01150 A16 2.15277 0.00000 0.00000 -0.00022 -0.00021 2.15256 A17 2.11886 0.00000 0.00000 0.00017 0.00018 2.11904 A18 2.08793 0.00000 0.00000 0.00124 0.00123 2.08916 A19 2.02899 0.00000 0.00000 -0.00013 -0.00012 2.02887 A20 2.10214 0.00000 0.00000 -0.00031 -0.00031 2.10183 A21 2.08929 0.00000 0.00000 0.00028 0.00028 2.08956 A22 2.08357 0.00000 0.00000 -0.00012 -0.00011 2.08345 A23 2.10314 0.00000 0.00000 -0.00016 -0.00016 2.10297 A24 2.15561 0.00000 0.00000 0.00004 0.00004 2.15565 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15401 A26 1.97357 0.00000 0.00000 -0.00004 -0.00004 1.97353 A27 2.15193 0.00000 0.00000 0.00004 0.00004 2.15197 A28 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A29 1.97238 0.00000 0.00000 -0.00003 -0.00003 1.97235 D1 -1.84478 -0.00001 0.00000 -0.00461 -0.00461 -1.84939 D2 -1.12040 -0.00001 0.00000 0.00250 0.00251 -1.11789 D3 0.97750 0.00000 0.00000 0.00185 0.00185 0.97935 D4 3.03354 0.00000 0.00000 0.00228 0.00228 3.03582 D5 1.16873 0.00000 0.00000 0.00075 0.00075 1.16948 D6 -0.53187 0.00000 0.00000 -0.00086 -0.00085 -0.53272 D7 2.91659 0.00000 0.00000 0.00075 0.00075 2.91734 D8 -1.81083 0.00000 0.00000 0.00022 0.00022 -1.81061 D9 2.77175 0.00000 0.00000 -0.00138 -0.00138 2.77037 D10 -0.06298 0.00000 0.00000 0.00022 0.00022 -0.06276 D11 0.02250 0.00000 0.00000 -0.00239 -0.00239 0.02011 D12 -2.99114 0.00000 0.00000 -0.00241 -0.00241 -2.99355 D13 3.00297 0.00000 0.00000 -0.00185 -0.00184 3.00113 D14 -0.01066 0.00000 0.00000 -0.00187 -0.00187 -0.01253 D15 -1.21268 0.00000 0.00000 0.00809 0.00809 -1.20459 D16 1.94096 0.00000 0.00000 0.01051 0.01051 1.95147 D17 0.51167 0.00000 0.00000 0.00867 0.00867 0.52034 D18 -2.61787 0.00000 0.00000 0.01109 0.01108 -2.60678 D19 -2.92545 0.00000 0.00000 0.00714 0.00714 -2.91831 D20 0.22819 0.00000 0.00000 0.00956 0.00956 0.23775 D21 -0.01248 0.00000 0.00000 -0.01237 -0.01237 -0.02485 D22 -3.13799 0.00000 0.00000 -0.01452 -0.01452 3.13067 D23 3.11659 0.00000 0.00000 -0.01488 -0.01488 3.10172 D24 -0.00891 0.00000 0.00000 -0.01703 -0.01703 -0.02595 D25 -0.02144 0.00000 0.00000 -0.00221 -0.00221 -0.02365 D26 3.12227 0.00000 0.00000 -0.00244 -0.00244 3.11982 D27 3.13333 0.00000 0.00000 0.00044 0.00044 3.13376 D28 -0.00615 0.00000 0.00000 0.00020 0.00020 -0.00595 D29 -0.47662 0.00000 0.00000 0.00961 0.00961 -0.46701 D30 3.04007 0.00000 0.00000 0.00747 0.00747 3.04754 D31 2.64923 0.00000 0.00000 0.01171 0.01171 2.66094 D32 -0.11726 0.00000 0.00000 0.00957 0.00957 -0.10769 D33 -3.13874 0.00000 0.00000 0.00044 0.00044 -3.13830 D34 -0.00748 0.00000 0.00000 0.00041 0.00041 -0.00706 D35 0.01990 0.00000 0.00000 -0.00184 -0.00184 0.01805 D36 -3.13203 0.00000 0.00000 -0.00187 -0.00187 -3.13389 D37 0.49160 0.00000 0.00000 -0.00183 -0.00183 0.48977 D38 -2.77941 0.00000 0.00000 -0.00180 -0.00180 -2.78121 D39 -3.04100 0.00000 0.00000 0.00046 0.00046 -3.04054 D40 -0.02883 0.00000 0.00000 0.00049 0.00049 -0.02834 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.029141 0.001800 NO RMS Displacement 0.009686 0.001200 NO Predicted change in Energy=-1.371255D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.621632 -0.084954 -0.442150 2 8 0 2.067752 1.260070 -0.603222 3 8 0 0.679969 -0.886431 -1.239884 4 6 0 -0.659308 -2.009943 0.521048 5 6 0 -1.077729 -1.257756 -0.574047 6 6 0 -1.413950 0.179737 -0.389925 7 6 0 -0.667642 0.869500 0.695601 8 6 0 0.274558 0.017430 1.453673 9 6 0 0.043675 -1.347113 1.548082 10 1 0 -2.873052 0.259770 -1.947660 11 1 0 -0.734187 -3.091739 0.516483 12 1 0 -1.436380 -1.741948 -1.484417 13 6 0 -2.341559 0.769048 -1.156544 14 6 0 -0.832926 2.166655 0.994707 15 1 0 0.896356 0.524676 2.191998 16 1 0 0.502434 -1.932006 2.345885 17 1 0 -0.288418 2.667830 1.781363 18 1 0 -1.514526 2.819874 0.470999 19 1 0 -2.633954 1.804617 -1.047741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426204 0.000000 3 O 1.471554 2.634150 0.000000 4 C 3.136242 4.403842 2.481294 0.000000 5 C 2.946083 4.029187 1.915913 1.392872 0.000000 6 C 3.047547 3.651693 2.498728 2.488786 1.487728 7 C 2.728778 3.053173 2.940314 2.884740 2.511055 8 C 2.327925 2.998419 2.869943 2.419119 2.750714 9 C 2.836198 3.939849 2.896524 1.410081 2.401867 10 H 4.752639 5.217246 3.799826 4.018305 2.722661 11 H 3.938225 5.295550 3.154052 1.084394 2.161196 12 H 3.630894 4.697613 2.295788 2.167384 1.091718 13 C 4.116620 4.470939 3.446330 3.656101 2.458558 14 C 3.627555 3.433542 4.074749 4.206955 3.774588 15 H 2.799359 3.118690 3.716969 3.411225 3.837327 16 H 3.526661 4.619178 3.739315 2.164659 3.387850 17 H 4.021209 3.635873 4.764292 4.858757 4.645557 18 H 4.371196 4.052118 4.634612 4.905205 4.232019 19 H 4.695448 4.753964 4.273259 4.572875 3.467615 6 7 8 9 10 6 C 0.000000 7 C 1.486982 0.000000 8 C 2.505246 1.479336 0.000000 9 C 2.865627 2.479127 1.387155 0.000000 10 H 2.135866 3.496060 4.640608 4.828000 0.000000 11 H 3.462111 3.965845 3.400416 2.170941 4.677537 12 H 2.211627 3.487564 3.828198 3.397427 2.507089 13 C 1.339945 2.498506 3.771238 4.181206 1.080608 14 C 2.490510 1.341416 2.460963 3.663499 4.056581 15 H 3.481785 2.191848 1.090438 2.155293 5.604943 16 H 3.951789 3.455567 2.155985 1.090435 5.884922 17 H 3.488828 2.134639 2.729275 4.035403 5.136604 18 H 2.778782 2.138135 3.467011 4.577323 3.774869 19 H 2.135735 2.789278 4.232086 4.882765 1.803767 11 12 13 14 15 11 H 0.000000 12 H 2.513685 0.000000 13 C 4.504258 2.689229 0.000000 14 C 5.281019 4.667697 2.976099 0.000000 15 H 4.306331 4.908694 4.664392 2.668336 0.000000 16 H 2.494178 4.297247 5.258422 4.517509 2.492818 17 H 5.913652 5.606183 4.056114 1.080043 2.483027 18 H 5.963067 4.963868 2.745681 1.079604 3.747283 19 H 5.479983 3.768686 1.081543 2.747066 4.959561 16 17 18 19 16 H 0.000000 17 H 4.701343 0.000000 18 H 5.492148 1.800976 0.000000 19 H 5.942724 3.774984 2.142530 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 16 0 1.621999 0.104292 -0.438665 2 8 0 1.907319 1.488255 -0.631788 3 8 0 0.781411 -0.820463 -1.215655 4 6 0 -0.417939 -2.052084 0.573616 5 6 0 -0.921011 -1.379856 -0.537744 6 6 0 -1.423705 0.012154 -0.386285 7 6 0 -0.764202 0.809770 0.681414 8 6 0 0.270972 0.091989 1.457069 9 6 0 0.201736 -1.287652 1.583553 10 1 0 -2.881094 -0.115802 -1.942423 11 1 0 -0.365360 -3.135006 0.594276 12 1 0 -1.219771 -1.923823 -1.435903 13 6 0 -2.413552 0.470575 -1.164427 14 6 0 -1.080749 2.085178 0.950723 15 1 0 0.828469 0.685716 2.182149 16 1 0 0.725433 -1.795968 2.393741 17 1 0 -0.599328 2.664934 1.724422 18 1 0 -1.833945 2.641561 0.413434 19 1 0 -2.825511 1.466936 -1.079043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980004 1.1007005 0.9343249 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5341070713 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000178 -0.001077 0.006438 Ang= -0.75 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) = 0.953822974077E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000183938 -0.000060482 0.000027601 2 8 -0.000048678 -0.000012787 0.000063045 3 8 0.000164659 -0.000033204 -0.000178468 4 6 0.000005549 0.000004660 0.000180843 5 6 0.000029765 0.000035543 -0.000053540 6 6 -0.000047355 0.000029521 0.000054407 7 6 0.000046917 -0.000008562 -0.000015862 8 6 0.000073782 0.000106162 -0.000038617 9 6 -0.000022805 -0.000069390 -0.000033698 10 1 -0.000001098 -0.000000459 0.000000969 11 1 -0.000003758 -0.000001310 -0.000000544 12 1 -0.000006372 0.000005608 -0.000001353 13 6 0.000033568 0.000013761 -0.000026747 14 6 -0.000049632 -0.000011444 0.000038982 15 1 0.000001063 0.000000892 -0.000006153 16 1 0.000003628 -0.000000752 -0.000006369 17 1 0.000001355 -0.000000127 -0.000000810 18 1 -0.000000487 0.000000079 0.000000959 19 1 0.000003839 0.000002292 -0.000004646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183938 RMS 0.000056546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742046 RMS 0.000086782 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04722 0.00160 0.01027 0.01189 0.01358 Eigenvalues --- 0.01701 0.01891 0.02021 0.02137 0.02163 Eigenvalues --- 0.02398 0.02954 0.03640 0.04401 0.04503 Eigenvalues --- 0.05019 0.06815 0.07952 0.08509 0.08592 Eigenvalues --- 0.08630 0.10185 0.10509 0.10715 0.10820 Eigenvalues --- 0.10935 0.13433 0.14278 0.15007 0.15375 Eigenvalues --- 0.17970 0.19327 0.26076 0.26385 0.26849 Eigenvalues --- 0.26890 0.27291 0.27930 0.27978 0.28043 Eigenvalues --- 0.35456 0.37417 0.37757 0.39852 0.46864 Eigenvalues --- 0.50474 0.59831 0.62030 0.73468 0.75491 Eigenvalues --- 0.77389 Eigenvectors required to have negative eigenvalues: R3 D29 D6 D37 D9 1 0.77534 0.19835 0.18964 -0.17868 0.16495 D38 D17 R2 D31 R5 1 -0.16389 -0.15534 -0.14964 0.13108 0.12412 RFO step: Lambda0=9.391190018D-08 Lambda=-5.74258782D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00935725 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69514 -0.00003 0.00000 0.00020 0.00020 2.69534 R2 2.78083 -0.00014 0.00000 -0.00004 -0.00004 2.78079 R3 3.62055 -0.00005 0.00000 0.00364 0.00364 3.62420 R4 2.63215 0.00011 0.00000 -0.00001 0.00000 2.63214 R5 2.66467 -0.00002 0.00000 -0.00013 -0.00013 2.66454 R6 2.04921 0.00000 0.00000 0.00008 0.00008 2.04929 R7 2.81140 0.00006 0.00000 -0.00007 -0.00007 2.81133 R8 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R9 2.80999 0.00001 0.00000 -0.00001 -0.00001 2.80997 R10 2.53213 0.00000 0.00000 0.00007 0.00007 2.53220 R11 2.79554 -0.00002 0.00000 0.00014 0.00014 2.79568 R12 2.53491 0.00000 0.00000 -0.00007 -0.00007 2.53484 R13 2.62134 0.00008 0.00000 0.00018 0.00018 2.62152 R14 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R15 2.06062 0.00000 0.00000 -0.00002 -0.00002 2.06060 R16 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R17 2.04382 0.00000 0.00000 0.00003 0.00003 2.04385 R18 2.04099 0.00000 0.00000 -0.00001 -0.00001 2.04097 R19 2.04016 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.28179 0.00007 0.00000 -0.00071 -0.00071 2.28108 A2 2.09928 -0.00074 0.00000 -0.00343 -0.00343 2.09586 A3 2.05845 -0.00001 0.00000 0.00027 0.00027 2.05872 A4 2.11143 0.00000 0.00000 -0.00026 -0.00026 2.11117 A5 2.10184 0.00000 0.00000 -0.00008 -0.00008 2.10176 A6 1.67328 -0.00003 0.00000 0.00012 0.00012 1.67339 A7 1.63392 -0.00002 0.00000 -0.00157 -0.00157 1.63234 A8 1.66850 0.00004 0.00000 -0.00007 -0.00007 1.66843 A9 2.08562 -0.00004 0.00000 0.00087 0.00086 2.08648 A10 2.11156 0.00005 0.00000 -0.00023 -0.00023 2.11134 A11 2.04597 0.00000 0.00000 -0.00019 -0.00018 2.04579 A12 2.00990 0.00002 0.00000 0.00019 0.00017 2.01007 A13 2.10668 -0.00001 0.00000 0.00007 0.00007 2.10675 A14 2.16651 -0.00001 0.00000 -0.00022 -0.00022 2.16630 A15 2.01150 0.00002 0.00000 -0.00004 -0.00006 2.01144 A16 2.15256 -0.00001 0.00000 0.00020 0.00021 2.15277 A17 2.11904 -0.00001 0.00000 -0.00018 -0.00018 2.11887 A18 2.08916 -0.00003 0.00000 -0.00117 -0.00118 2.08798 A19 2.02887 0.00001 0.00000 0.00012 0.00012 2.02899 A20 2.10183 0.00001 0.00000 0.00030 0.00030 2.10213 A21 2.08956 0.00003 0.00000 -0.00026 -0.00027 2.08930 A22 2.08345 -0.00002 0.00000 0.00010 0.00011 2.08356 A23 2.10297 -0.00001 0.00000 0.00015 0.00016 2.10313 A24 2.15565 0.00000 0.00000 -0.00003 -0.00003 2.15561 A25 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97353 0.00000 0.00000 0.00004 0.00004 1.97357 A27 2.15197 0.00000 0.00000 -0.00004 -0.00004 2.15194 A28 2.15882 0.00000 0.00000 0.00001 0.00001 2.15883 A29 1.97235 0.00000 0.00000 0.00003 0.00003 1.97238 D1 -1.84939 0.00014 0.00000 0.00444 0.00444 -1.84495 D2 -1.11789 0.00008 0.00000 -0.00249 -0.00249 -1.12038 D3 0.97935 0.00003 0.00000 -0.00184 -0.00184 0.97751 D4 3.03582 0.00003 0.00000 -0.00226 -0.00226 3.03355 D5 1.16948 -0.00006 0.00000 -0.00069 -0.00069 1.16879 D6 -0.53272 -0.00001 0.00000 0.00091 0.00092 -0.53181 D7 2.91734 -0.00002 0.00000 -0.00075 -0.00075 2.91659 D8 -1.81061 -0.00003 0.00000 -0.00020 -0.00020 -1.81081 D9 2.77037 0.00001 0.00000 0.00141 0.00141 2.77178 D10 -0.06276 0.00000 0.00000 -0.00026 -0.00026 -0.06302 D11 0.02011 0.00002 0.00000 0.00223 0.00223 0.02234 D12 -2.99355 0.00002 0.00000 0.00225 0.00225 -2.99130 D13 3.00113 -0.00001 0.00000 0.00172 0.00172 3.00285 D14 -0.01253 -0.00001 0.00000 0.00174 0.00174 -0.01079 D15 -1.20459 0.00005 0.00000 -0.00778 -0.00778 -1.21236 D16 1.95147 0.00003 0.00000 -0.01011 -0.01011 1.94136 D17 0.52034 -0.00001 0.00000 -0.00843 -0.00843 0.51192 D18 -2.60678 -0.00002 0.00000 -0.01076 -0.01076 -2.61754 D19 -2.91831 0.00001 0.00000 -0.00684 -0.00684 -2.92515 D20 0.23775 -0.00001 0.00000 -0.00917 -0.00917 0.22858 D21 -0.02485 0.00003 0.00000 0.01195 0.01195 -0.01290 D22 3.13067 0.00003 0.00000 0.01407 0.01407 -3.13844 D23 3.10172 0.00005 0.00000 0.01438 0.01438 3.11609 D24 -0.02595 0.00005 0.00000 0.01650 0.01650 -0.00945 D25 -0.02365 0.00001 0.00000 0.00214 0.00214 -0.02151 D26 3.11982 0.00001 0.00000 0.00237 0.00237 3.12220 D27 3.13376 -0.00001 0.00000 -0.00041 -0.00041 3.13335 D28 -0.00595 0.00000 0.00000 -0.00018 -0.00018 -0.00613 D29 -0.46701 -0.00003 0.00000 -0.00927 -0.00927 -0.47628 D30 3.04754 -0.00001 0.00000 -0.00721 -0.00721 3.04033 D31 2.66094 -0.00004 0.00000 -0.01134 -0.01134 2.64960 D32 -0.10769 -0.00001 0.00000 -0.00928 -0.00928 -0.11697 D33 -3.13830 0.00000 0.00000 -0.00044 -0.00044 -3.13875 D34 -0.00706 0.00000 0.00000 -0.00042 -0.00042 -0.00749 D35 0.01805 0.00000 0.00000 0.00180 0.00180 0.01985 D36 -3.13389 0.00000 0.00000 0.00182 0.00182 -3.13208 D37 0.48977 0.00001 0.00000 0.00180 0.00179 0.49156 D38 -2.78121 0.00001 0.00000 0.00177 0.00177 -2.77944 D39 -3.04054 -0.00001 0.00000 -0.00041 -0.00041 -3.04095 D40 -0.02834 -0.00001 0.00000 -0.00043 -0.00043 -0.02877 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.028185 0.001800 NO RMS Displacement 0.009359 0.001200 NO Predicted change in Energy=-2.829398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618158 -0.087328 -0.448089 2 8 0 2.059509 1.259039 -0.612011 3 8 0 0.677033 -0.892098 -1.243095 4 6 0 -0.660750 -2.009069 0.525546 5 6 0 -1.081031 -1.258791 -0.570143 6 6 0 -1.412169 0.180377 -0.390246 7 6 0 -0.667998 0.869372 0.697223 8 6 0 0.279069 0.018683 1.450912 9 6 0 0.047393 -1.345598 1.548519 10 1 0 -2.861857 0.264236 -1.956584 11 1 0 -0.738046 -3.090748 0.523724 12 1 0 -1.443313 -1.744761 -1.478121 13 6 0 -2.332042 0.772771 -1.163846 14 6 0 -0.840636 2.163883 1.003380 15 1 0 0.904247 0.526895 2.185716 16 1 0 0.509131 -1.929774 2.345110 17 1 0 -0.297845 2.664196 1.791758 18 1 0 -1.527067 2.815681 0.484236 19 1 0 -2.619039 1.810350 -1.059741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426312 0.000000 3 O 1.471532 2.633799 0.000000 4 C 3.135997 4.401633 2.483018 0.000000 5 C 2.944969 4.025446 1.917842 1.392870 0.000000 6 C 3.042679 3.642148 2.498463 2.489373 1.487689 7 C 2.730115 3.050448 2.945627 2.883565 2.511153 8 C 2.326071 2.994012 2.871511 2.418954 2.750722 9 C 2.834958 3.937085 2.897450 1.410012 2.401999 10 H 4.740220 5.197822 3.790767 4.021660 2.722714 11 H 3.939118 5.294984 3.155655 1.084439 2.161076 12 H 3.630517 4.694968 2.297420 2.167243 1.091714 13 C 4.105626 4.452719 3.439855 3.658674 2.458609 14 C 3.635984 3.440795 4.085215 4.204070 3.774713 15 H 2.797118 3.114152 3.717784 3.411231 3.837286 16 H 3.525125 4.617009 3.739008 2.164653 3.387850 17 H 4.032228 3.648245 4.775767 4.855347 4.645619 18 H 4.380541 4.060594 4.646435 4.902084 4.232255 19 H 4.682856 4.732147 4.266255 4.575586 3.467679 6 7 8 9 10 6 C 0.000000 7 C 1.486974 0.000000 8 C 2.505253 1.479410 0.000000 9 C 2.866658 2.478423 1.387250 0.000000 10 H 2.135894 3.495983 4.640769 4.831256 0.000000 11 H 3.462664 3.964537 3.400406 2.170868 4.681710 12 H 2.211470 3.488112 3.828259 3.397364 2.505446 13 C 1.339983 2.498390 3.771407 4.184031 1.080623 14 C 2.490609 1.341377 2.460875 3.660905 4.056523 15 H 3.481585 2.191998 1.090442 2.155563 5.604567 16 H 3.953012 3.454907 2.156154 1.090423 5.889126 17 H 3.488870 2.134576 2.729056 4.031973 5.136539 18 H 2.778983 2.138103 3.466957 4.574698 3.774803 19 H 2.135783 2.789072 4.232314 4.885988 1.803817 11 12 13 14 15 11 H 0.000000 12 H 2.513257 0.000000 13 C 4.507271 2.688230 0.000000 14 C 5.277474 4.668893 2.975962 0.000000 15 H 4.306587 4.908682 4.664074 2.668757 0.000000 16 H 2.494145 4.296901 5.262013 4.514436 2.493340 17 H 5.909405 5.607416 4.055988 1.080035 2.483603 18 H 5.959028 4.965430 2.745476 1.079602 3.747648 19 H 5.483270 3.767783 1.081561 2.746665 4.959213 16 17 18 19 16 H 0.000000 17 H 4.697017 0.000000 18 H 5.488925 1.800985 0.000000 19 H 5.947015 3.774658 2.141719 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 16 0 1.619906 0.122756 -0.437607 2 8 0 1.883577 1.510914 -0.632192 3 8 0 0.794561 -0.815320 -1.214925 4 6 0 -0.394625 -2.055729 0.577448 5 6 0 -0.903961 -1.391599 -0.535923 6 6 0 -1.419763 -0.003846 -0.389943 7 6 0 -0.775948 0.800591 0.682192 8 6 0 0.270216 0.097474 1.456674 9 6 0 0.217056 -1.282744 1.585650 10 1 0 -2.861323 -0.144689 -1.959692 11 1 0 -0.330943 -3.138048 0.600657 12 1 0 -1.196228 -1.941114 -1.432836 13 6 0 -2.405371 0.446302 -1.178295 14 6 0 -1.116370 2.068407 0.957964 15 1 0 0.821016 0.699198 2.180285 16 1 0 0.747239 -1.783681 2.396199 17 1 0 -0.646466 2.652833 1.735211 18 1 0 -1.879311 2.613559 0.422924 19 1 0 -2.824985 1.439964 -1.098699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954836 1.1016487 0.9364554 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553274189 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000157 0.001052 -0.006193 Ang= 0.72 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) = 0.953540119201E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002092 -0.000000131 0.000001652 2 8 -0.000000509 0.000000184 0.000000750 3 8 0.000001220 -0.000001245 -0.000002588 4 6 0.000000677 -0.000000421 0.000003743 5 6 -0.000000593 0.000001367 -0.000001985 6 6 0.000000464 0.000000374 0.000000331 7 6 0.000000768 -0.000000128 -0.000000744 8 6 0.000001234 0.000002798 -0.000000765 9 6 -0.000000566 -0.000002861 -0.000000956 10 1 0.000000019 0.000000020 -0.000000028 11 1 -0.000000011 -0.000000084 0.000000068 12 1 0.000000338 0.000000264 -0.000000321 13 6 -0.000000622 -0.000000262 0.000000500 14 6 -0.000000216 0.000000025 0.000000248 15 1 0.000000007 0.000000028 0.000000113 16 1 -0.000000171 -0.000000023 0.000000069 17 1 0.000000015 0.000000001 0.000000003 18 1 0.000000051 0.000000062 -0.000000054 19 1 -0.000000012 0.000000031 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003743 RMS 0.000001032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011490 RMS 0.000001394 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04865 0.00175 0.01028 0.01214 0.01331 Eigenvalues --- 0.01701 0.01887 0.02010 0.02132 0.02170 Eigenvalues --- 0.02394 0.02970 0.03674 0.04406 0.04508 Eigenvalues --- 0.05006 0.07031 0.07994 0.08522 0.08599 Eigenvalues --- 0.08658 0.10191 0.10508 0.10716 0.10820 Eigenvalues --- 0.10934 0.13458 0.14299 0.15008 0.15397 Eigenvalues --- 0.17979 0.19359 0.26077 0.26385 0.26849 Eigenvalues --- 0.26890 0.27291 0.27930 0.27979 0.28043 Eigenvalues --- 0.35340 0.37416 0.37740 0.39833 0.46848 Eigenvalues --- 0.50480 0.59848 0.62058 0.73510 0.75494 Eigenvalues --- 0.77396 Eigenvectors required to have negative eigenvalues: R3 D29 D6 D37 D9 1 -0.78091 -0.20023 -0.19010 0.17955 -0.16405 D38 D17 R2 D31 R5 1 0.16348 0.15490 0.15011 -0.13272 -0.12331 RFO step: Lambda0=7.709647851D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R2 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R3 3.62420 0.00000 0.00000 0.00003 0.00003 3.62423 R4 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R5 2.66454 0.00000 0.00000 0.00000 0.00000 2.66453 R6 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R7 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.28108 0.00000 0.00000 0.00001 0.00001 2.28109 A2 2.09586 -0.00001 0.00000 -0.00005 -0.00005 2.09581 A3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A4 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A5 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A6 1.67339 0.00000 0.00000 0.00002 0.00002 1.67341 A7 1.63234 0.00000 0.00000 0.00002 0.00002 1.63236 A8 1.66843 0.00000 0.00000 -0.00003 -0.00003 1.66839 A9 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08646 A10 2.11134 0.00000 0.00000 0.00001 0.00001 2.11135 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04580 A12 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A13 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A14 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A15 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A16 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A17 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A18 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A19 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A20 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A21 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A22 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84495 0.00000 0.00000 0.00000 0.00000 -1.84495 D2 -1.12038 0.00000 0.00000 0.00003 0.00003 -1.12035 D3 0.97751 0.00000 0.00000 0.00002 0.00002 0.97753 D4 3.03355 0.00000 0.00000 0.00002 0.00002 3.03358 D5 1.16879 0.00000 0.00000 0.00002 0.00002 1.16881 D6 -0.53181 0.00000 0.00000 -0.00002 -0.00002 -0.53182 D7 2.91659 0.00000 0.00000 -0.00001 -0.00001 2.91658 D8 -1.81081 0.00000 0.00000 0.00002 0.00002 -1.81079 D9 2.77178 0.00000 0.00000 -0.00001 -0.00001 2.77176 D10 -0.06302 0.00000 0.00000 -0.00001 -0.00001 -0.06302 D11 0.02234 0.00000 0.00000 -0.00002 -0.00002 0.02232 D12 -2.99130 0.00000 0.00000 -0.00002 -0.00002 -2.99132 D13 3.00285 0.00000 0.00000 -0.00002 -0.00002 3.00283 D14 -0.01079 0.00000 0.00000 -0.00003 -0.00003 -0.01081 D15 -1.21236 0.00000 0.00000 0.00004 0.00004 -1.21232 D16 1.94136 0.00000 0.00000 0.00008 0.00008 1.94145 D17 0.51192 0.00000 0.00000 0.00007 0.00007 0.51199 D18 -2.61754 0.00000 0.00000 0.00011 0.00011 -2.61743 D19 -2.92515 0.00000 0.00000 0.00007 0.00007 -2.92508 D20 0.22858 0.00000 0.00000 0.00011 0.00011 0.22869 D21 -0.01290 0.00000 0.00000 -0.00010 -0.00010 -0.01299 D22 -3.13844 0.00000 0.00000 -0.00009 -0.00009 -3.13854 D23 3.11609 0.00000 0.00000 -0.00013 -0.00013 3.11596 D24 -0.00945 0.00000 0.00000 -0.00013 -0.00013 -0.00958 D25 -0.02151 0.00000 0.00000 -0.00003 -0.00003 -0.02154 D26 3.12220 0.00000 0.00000 -0.00003 -0.00003 3.12217 D27 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D28 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D29 -0.47628 0.00000 0.00000 0.00007 0.00007 -0.47622 D30 3.04033 0.00000 0.00000 0.00006 0.00006 3.04038 D31 2.64960 0.00000 0.00000 0.00007 0.00007 2.64967 D32 -0.11697 0.00000 0.00000 0.00006 0.00006 -0.11692 D33 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D34 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D35 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D36 -3.13208 0.00000 0.00000 -0.00001 -0.00001 -3.13209 D37 0.49156 0.00000 0.00000 -0.00001 -0.00001 0.49156 D38 -2.77944 0.00000 0.00000 0.00000 0.00000 -2.77944 D39 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D40 -0.02877 0.00000 0.00000 0.00001 0.00001 -0.02876 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-3.465655D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4263 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(3,5) 1.9178 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R5 R(4,9) 1.41 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0844 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4877 -DE/DX = 0.0 ! ! R8 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,7) 1.487 -DE/DX = 0.0 ! ! R10 R(6,13) 1.34 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4794 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3872 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0904 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0806 -DE/DX = 0.0 ! ! R17 R(13,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,17) 1.08 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6963 -DE/DX = 0.0 ! ! A2 A(1,3,5) 120.0839 -DE/DX = 0.0 ! ! A3 A(5,4,9) 117.9559 -DE/DX = 0.0 ! ! A4 A(5,4,11) 120.9611 -DE/DX = 0.0 ! ! A5 A(9,4,11) 120.4218 -DE/DX = 0.0 ! ! A6 A(3,5,4) 95.8784 -DE/DX = 0.0 ! ! A7 A(3,5,6) 93.5264 -DE/DX = 0.0 ! ! A8 A(3,5,12) 95.5939 -DE/DX = 0.0 ! ! A9 A(4,5,6) 119.5463 -DE/DX = 0.0 ! ! A10 A(4,5,12) 120.9707 -DE/DX = 0.0 ! ! A11 A(6,5,12) 117.2152 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.1685 -DE/DX = 0.0 ! ! A13 A(5,6,13) 120.7078 -DE/DX = 0.0 ! ! A14 A(7,6,13) 124.1197 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.2468 -DE/DX = 0.0 ! ! A16 A(6,7,14) 123.3446 -DE/DX = 0.0 ! ! A17 A(8,7,14) 121.4021 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.6324 -DE/DX = 0.0 ! ! A19 A(7,8,15) 116.2525 -DE/DX = 0.0 ! ! A20 A(9,8,15) 120.4429 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.7079 -DE/DX = 0.0 ! ! A22 A(4,9,16) 119.3793 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.5005 -DE/DX = 0.0 ! ! A24 A(6,13,10) 123.5075 -DE/DX = 0.0 ! ! A25 A(6,13,19) 123.4153 -DE/DX = 0.0 ! ! A26 A(10,13,19) 113.0771 -DE/DX = 0.0 ! ! A27 A(7,14,17) 123.2969 -DE/DX = 0.0 ! ! A28 A(7,14,18) 123.6917 -DE/DX = 0.0 ! ! A29 A(17,14,18) 113.0091 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -105.7081 -DE/DX = 0.0 ! ! D2 D(1,3,5,4) -64.1929 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 56.007 -DE/DX = 0.0 ! ! D4 D(1,3,5,12) 173.8098 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 66.9667 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) -30.4703 -DE/DX = 0.0 ! ! D7 D(9,4,5,12) 167.1081 -DE/DX = 0.0 ! ! D8 D(11,4,5,3) -103.7519 -DE/DX = 0.0 ! ! D9 D(11,4,5,6) 158.8111 -DE/DX = 0.0 ! ! D10 D(11,4,5,12) -3.6105 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 1.2799 -DE/DX = 0.0 ! ! D12 D(5,4,9,16) -171.3889 -DE/DX = 0.0 ! ! D13 D(11,4,9,8) 172.0507 -DE/DX = 0.0 ! ! D14 D(11,4,9,16) -0.6181 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -69.4633 -DE/DX = 0.0 ! ! D16 D(3,5,6,13) 111.2319 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 29.3306 -DE/DX = 0.0 ! ! D18 D(4,5,6,13) -149.9741 -DE/DX = 0.0 ! ! D19 D(12,5,6,7) -167.5986 -DE/DX = 0.0 ! ! D20 D(12,5,6,13) 13.0967 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -0.7388 -DE/DX = 0.0 ! ! D22 D(5,6,7,14) -179.8194 -DE/DX = 0.0 ! ! D23 D(13,6,7,8) 178.5391 -DE/DX = 0.0 ! ! D24 D(13,6,7,14) -0.5415 -DE/DX = 0.0 ! ! D25 D(5,6,13,10) -1.2322 -DE/DX = 0.0 ! ! D26 D(5,6,13,19) 178.8886 -DE/DX = 0.0 ! ! D27 D(7,6,13,10) 179.5279 -DE/DX = 0.0 ! ! D28 D(7,6,13,19) -0.3513 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -27.2891 -DE/DX = 0.0 ! ! D30 D(6,7,8,15) 174.1978 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 151.811 -DE/DX = 0.0 ! ! D32 D(14,7,8,15) -6.702 -DE/DX = 0.0 ! ! D33 D(6,7,14,17) -179.837 -DE/DX = 0.0 ! ! D34 D(6,7,14,18) -0.429 -DE/DX = 0.0 ! ! D35 D(8,7,14,17) 1.1373 -DE/DX = 0.0 ! ! D36 D(8,7,14,18) -179.4547 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 28.1645 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -159.2503 -DE/DX = 0.0 ! ! D39 D(15,8,9,4) -174.2336 -DE/DX = 0.0 ! ! D40 D(15,8,9,16) -1.6484 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.618158 -0.087328 -0.448089 2 8 0 2.059509 1.259039 -0.612011 3 8 0 0.677033 -0.892098 -1.243095 4 6 0 -0.660750 -2.009069 0.525546 5 6 0 -1.081031 -1.258791 -0.570143 6 6 0 -1.412169 0.180377 -0.390246 7 6 0 -0.667998 0.869372 0.697223 8 6 0 0.279069 0.018683 1.450912 9 6 0 0.047393 -1.345598 1.548519 10 1 0 -2.861857 0.264236 -1.956584 11 1 0 -0.738046 -3.090748 0.523724 12 1 0 -1.443313 -1.744761 -1.478121 13 6 0 -2.332042 0.772771 -1.163846 14 6 0 -0.840636 2.163883 1.003380 15 1 0 0.904247 0.526895 2.185716 16 1 0 0.509131 -1.929774 2.345110 17 1 0 -0.297845 2.664196 1.791758 18 1 0 -1.527067 2.815681 0.484236 19 1 0 -2.619039 1.810350 -1.059741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426312 0.000000 3 O 1.471532 2.633799 0.000000 4 C 3.135997 4.401633 2.483018 0.000000 5 C 2.944969 4.025446 1.917842 1.392870 0.000000 6 C 3.042679 3.642148 2.498463 2.489373 1.487689 7 C 2.730115 3.050448 2.945627 2.883565 2.511153 8 C 2.326071 2.994012 2.871511 2.418954 2.750722 9 C 2.834958 3.937085 2.897450 1.410012 2.401999 10 H 4.740220 5.197822 3.790767 4.021660 2.722714 11 H 3.939118 5.294984 3.155655 1.084439 2.161076 12 H 3.630517 4.694968 2.297420 2.167243 1.091714 13 C 4.105626 4.452719 3.439855 3.658674 2.458609 14 C 3.635984 3.440795 4.085215 4.204070 3.774713 15 H 2.797118 3.114152 3.717784 3.411231 3.837286 16 H 3.525125 4.617009 3.739008 2.164653 3.387850 17 H 4.032228 3.648245 4.775767 4.855347 4.645619 18 H 4.380541 4.060594 4.646435 4.902084 4.232255 19 H 4.682856 4.732147 4.266255 4.575586 3.467679 6 7 8 9 10 6 C 0.000000 7 C 1.486974 0.000000 8 C 2.505253 1.479410 0.000000 9 C 2.866658 2.478423 1.387250 0.000000 10 H 2.135894 3.495983 4.640769 4.831256 0.000000 11 H 3.462664 3.964537 3.400406 2.170868 4.681710 12 H 2.211470 3.488112 3.828259 3.397364 2.505446 13 C 1.339983 2.498390 3.771407 4.184031 1.080623 14 C 2.490609 1.341377 2.460875 3.660905 4.056523 15 H 3.481585 2.191998 1.090442 2.155563 5.604567 16 H 3.953012 3.454907 2.156154 1.090423 5.889126 17 H 3.488870 2.134576 2.729056 4.031973 5.136539 18 H 2.778983 2.138103 3.466957 4.574698 3.774803 19 H 2.135783 2.789072 4.232314 4.885988 1.803817 11 12 13 14 15 11 H 0.000000 12 H 2.513257 0.000000 13 C 4.507271 2.688230 0.000000 14 C 5.277474 4.668893 2.975962 0.000000 15 H 4.306587 4.908682 4.664074 2.668757 0.000000 16 H 2.494145 4.296901 5.262013 4.514436 2.493340 17 H 5.909405 5.607416 4.055988 1.080035 2.483603 18 H 5.959028 4.965430 2.745476 1.079602 3.747648 19 H 5.483270 3.767783 1.081561 2.746665 4.959213 16 17 18 19 16 H 0.000000 17 H 4.697017 0.000000 18 H 5.488925 1.800985 0.000000 19 H 5.947015 3.774658 2.141719 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 16 0 1.619906 0.122756 -0.437607 2 8 0 1.883577 1.510914 -0.632192 3 8 0 0.794561 -0.815320 -1.214925 4 6 0 -0.394625 -2.055729 0.577448 5 6 0 -0.903961 -1.391599 -0.535923 6 6 0 -1.419763 -0.003846 -0.389943 7 6 0 -0.775948 0.800591 0.682192 8 6 0 0.270216 0.097474 1.456674 9 6 0 0.217056 -1.282744 1.585650 10 1 0 -2.861323 -0.144689 -1.959692 11 1 0 -0.330943 -3.138048 0.600657 12 1 0 -1.196228 -1.941114 -1.432836 13 6 0 -2.405371 0.446302 -1.178295 14 6 0 -1.116370 2.068407 0.957964 15 1 0 0.821016 0.699198 2.180285 16 1 0 0.747239 -1.783681 2.396199 17 1 0 -0.646466 2.652833 1.735211 18 1 0 -1.879311 2.613559 0.422924 19 1 0 -2.824985 1.439964 -1.098699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954836 1.1016487 0.9364554 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830053 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.612416 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.610831 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877242 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021842 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 3.930430 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.005663 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.833275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856827 13 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319879 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358011 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863394 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838984 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838873 Mulliken charges: 1 1 S 1.169947 2 O -0.612416 3 O -0.610831 4 C -0.339793 5 C 0.122758 6 C -0.021842 7 C 0.069570 8 C -0.345800 9 C -0.005663 10 H 0.156597 11 H 0.166725 12 H 0.143173 13 C -0.319879 14 C -0.358011 15 H 0.167765 16 H 0.136606 17 H 0.161016 18 H 0.158951 19 H 0.161127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169947 2 O -0.612416 3 O -0.610831 4 C -0.173068 5 C 0.265931 6 C -0.021842 7 C 0.069570 8 C -0.178036 9 C 0.130944 13 C -0.002155 14 C -0.038044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= -1.0777 Z= 1.4842 Tot= 1.9348 N-N= 3.495553274189D+02 E-N=-6.274445096852D+02 KE=-3.453928619294D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|RLJ15|02-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|S,1.6181582195,-0.0873279996,-0.4 480888529|O,2.0595093303,1.2590392185,-0.612011059|O,0.6770328142,-0.8 920977604,-1.2430953041|C,-0.6607500432,-2.0090686856,0.5255456951|C,- 1.0810307774,-1.2587907051,-0.5701426966|C,-1.4121686046,0.1803772377, -0.390245706|C,-0.6679984055,0.8693718395,0.6972233605|C,0.2790685088, 0.0186826455,1.4509123849|C,0.0473925019,-1.3455978507,1.5485185777|H, -2.8618567947,0.2642355726,-1.9565837437|H,-0.7380464754,-3.0907478558 ,0.5237236117|H,-1.4433127783,-1.7447612083,-1.4781210953|C,-2.3320421 412,0.7727711568,-1.1638457722|C,-0.8406360477,2.1638826102,1.00337959 94|H,0.904246701,0.5268952689,2.1857163714|H,0.5091308708,-1.929773991 5,2.3451099881|H,-0.2978447998,2.6641962176,1.7917577333|H,-1.52706714 57,2.8156814184,0.4842359398|H,-2.619038933,1.8103498714,-1.059741032| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=4.196e-009|RMSF= 1.032e-006|Dipole=-0.2944969,-0.4024521,0.5751234|PG=C01 [X(C8H8O2S1)] ||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:41:09 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.6181582195,-0.0873279996,-0.4480888529 O,0,2.0595093303,1.2590392185,-0.612011059 O,0,0.6770328142,-0.8920977604,-1.2430953041 C,0,-0.6607500432,-2.0090686856,0.5255456951 C,0,-1.0810307774,-1.2587907051,-0.5701426966 C,0,-1.4121686046,0.1803772377,-0.390245706 C,0,-0.6679984055,0.8693718395,0.6972233605 C,0,0.2790685088,0.0186826455,1.4509123849 C,0,0.0473925019,-1.3455978507,1.5485185777 H,0,-2.8618567947,0.2642355726,-1.9565837437 H,0,-0.7380464754,-3.0907478558,0.5237236117 H,0,-1.4433127783,-1.7447612083,-1.4781210953 C,0,-2.3320421412,0.7727711568,-1.1638457722 C,0,-0.8406360477,2.1638826102,1.0033795994 H,0,0.904246701,0.5268952689,2.1857163714 H,0,0.5091308708,-1.9297739915,2.3451099881 H,0,-0.2978447998,2.6641962176,1.7917577333 H,0,-1.5270671457,2.8156814184,0.4842359398 H,0,-2.619038933,1.8103498714,-1.059741032 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4263 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.9178 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.41 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.487 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.34 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4794 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3872 calculate D2E/DX2 analytically ! ! R14 R(8,15) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(13,19) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.08 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.6963 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 120.0839 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 117.9559 calculate D2E/DX2 analytically ! ! A4 A(5,4,11) 120.9611 calculate D2E/DX2 analytically ! ! A5 A(9,4,11) 120.4218 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 95.8784 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 93.5264 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 95.5939 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 119.5463 calculate D2E/DX2 analytically ! ! A10 A(4,5,12) 120.9707 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 117.2152 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.1685 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 120.7078 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 124.1197 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.2468 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 123.3446 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 121.4021 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.6324 calculate D2E/DX2 analytically ! ! A19 A(7,8,15) 116.2525 calculate D2E/DX2 analytically ! ! A20 A(9,8,15) 120.4429 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 119.7079 calculate D2E/DX2 analytically ! ! A22 A(4,9,16) 119.3793 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 120.5005 calculate D2E/DX2 analytically ! ! A24 A(6,13,10) 123.5075 calculate D2E/DX2 analytically ! ! A25 A(6,13,19) 123.4153 calculate D2E/DX2 analytically ! ! A26 A(10,13,19) 113.0771 calculate D2E/DX2 analytically ! ! A27 A(7,14,17) 123.2969 calculate D2E/DX2 analytically ! ! A28 A(7,14,18) 123.6917 calculate D2E/DX2 analytically ! ! A29 A(17,14,18) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -105.7081 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -64.1929 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 56.007 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,12) 173.8098 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 66.9667 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -30.4703 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,12) 167.1081 calculate D2E/DX2 analytically ! ! D8 D(11,4,5,3) -103.7519 calculate D2E/DX2 analytically ! ! D9 D(11,4,5,6) 158.8111 calculate D2E/DX2 analytically ! ! D10 D(11,4,5,12) -3.6105 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) 1.2799 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,16) -171.3889 calculate D2E/DX2 analytically ! ! D13 D(11,4,9,8) 172.0507 calculate D2E/DX2 analytically ! ! D14 D(11,4,9,16) -0.6181 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -69.4633 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,13) 111.2319 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 29.3306 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,13) -149.9741 calculate D2E/DX2 analytically ! ! D19 D(12,5,6,7) -167.5986 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,13) 13.0967 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) -0.7388 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,14) -179.8194 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,8) 178.5391 calculate D2E/DX2 analytically ! ! D24 D(13,6,7,14) -0.5415 calculate D2E/DX2 analytically ! ! D25 D(5,6,13,10) -1.2322 calculate D2E/DX2 analytically ! ! D26 D(5,6,13,19) 178.8886 calculate D2E/DX2 analytically ! ! D27 D(7,6,13,10) 179.5279 calculate D2E/DX2 analytically ! ! D28 D(7,6,13,19) -0.3513 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -27.2891 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,15) 174.1978 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,9) 151.811 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,15) -6.702 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,17) -179.837 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,18) -0.429 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,17) 1.1373 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,18) -179.4547 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 28.1645 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,16) -159.2503 calculate D2E/DX2 analytically ! ! D39 D(15,8,9,4) -174.2336 calculate D2E/DX2 analytically ! ! D40 D(15,8,9,16) -1.6484 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 16 0 1.618158 -0.087328 -0.448089 2 8 0 2.059509 1.259039 -0.612011 3 8 0 0.677033 -0.892098 -1.243095 4 6 0 -0.660750 -2.009069 0.525546 5 6 0 -1.081031 -1.258791 -0.570143 6 6 0 -1.412169 0.180377 -0.390246 7 6 0 -0.667998 0.869372 0.697223 8 6 0 0.279069 0.018683 1.450912 9 6 0 0.047393 -1.345598 1.548519 10 1 0 -2.861857 0.264236 -1.956584 11 1 0 -0.738046 -3.090748 0.523724 12 1 0 -1.443313 -1.744761 -1.478121 13 6 0 -2.332042 0.772771 -1.163846 14 6 0 -0.840636 2.163883 1.003380 15 1 0 0.904247 0.526895 2.185716 16 1 0 0.509131 -1.929774 2.345110 17 1 0 -0.297845 2.664196 1.791758 18 1 0 -1.527067 2.815681 0.484236 19 1 0 -2.619039 1.810350 -1.059741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426312 0.000000 3 O 1.471532 2.633799 0.000000 4 C 3.135997 4.401633 2.483018 0.000000 5 C 2.944969 4.025446 1.917842 1.392870 0.000000 6 C 3.042679 3.642148 2.498463 2.489373 1.487689 7 C 2.730115 3.050448 2.945627 2.883565 2.511153 8 C 2.326071 2.994012 2.871511 2.418954 2.750722 9 C 2.834958 3.937085 2.897450 1.410012 2.401999 10 H 4.740220 5.197822 3.790767 4.021660 2.722714 11 H 3.939118 5.294984 3.155655 1.084439 2.161076 12 H 3.630517 4.694968 2.297420 2.167243 1.091714 13 C 4.105626 4.452719 3.439855 3.658674 2.458609 14 C 3.635984 3.440795 4.085215 4.204070 3.774713 15 H 2.797118 3.114152 3.717784 3.411231 3.837286 16 H 3.525125 4.617009 3.739008 2.164653 3.387850 17 H 4.032228 3.648245 4.775767 4.855347 4.645619 18 H 4.380541 4.060594 4.646435 4.902084 4.232255 19 H 4.682856 4.732147 4.266255 4.575586 3.467679 6 7 8 9 10 6 C 0.000000 7 C 1.486974 0.000000 8 C 2.505253 1.479410 0.000000 9 C 2.866658 2.478423 1.387250 0.000000 10 H 2.135894 3.495983 4.640769 4.831256 0.000000 11 H 3.462664 3.964537 3.400406 2.170868 4.681710 12 H 2.211470 3.488112 3.828259 3.397364 2.505446 13 C 1.339983 2.498390 3.771407 4.184031 1.080623 14 C 2.490609 1.341377 2.460875 3.660905 4.056523 15 H 3.481585 2.191998 1.090442 2.155563 5.604567 16 H 3.953012 3.454907 2.156154 1.090423 5.889126 17 H 3.488870 2.134576 2.729056 4.031973 5.136539 18 H 2.778983 2.138103 3.466957 4.574698 3.774803 19 H 2.135783 2.789072 4.232314 4.885988 1.803817 11 12 13 14 15 11 H 0.000000 12 H 2.513257 0.000000 13 C 4.507271 2.688230 0.000000 14 C 5.277474 4.668893 2.975962 0.000000 15 H 4.306587 4.908682 4.664074 2.668757 0.000000 16 H 2.494145 4.296901 5.262013 4.514436 2.493340 17 H 5.909405 5.607416 4.055988 1.080035 2.483603 18 H 5.959028 4.965430 2.745476 1.079602 3.747648 19 H 5.483270 3.767783 1.081561 2.746665 4.959213 16 17 18 19 16 H 0.000000 17 H 4.697017 0.000000 18 H 5.488925 1.800985 0.000000 19 H 5.947015 3.774658 2.141719 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 16 0 1.619906 0.122756 -0.437607 2 8 0 1.883577 1.510914 -0.632192 3 8 0 0.794561 -0.815320 -1.214925 4 6 0 -0.394625 -2.055729 0.577448 5 6 0 -0.903961 -1.391599 -0.535923 6 6 0 -1.419763 -0.003846 -0.389943 7 6 0 -0.775948 0.800591 0.682192 8 6 0 0.270216 0.097474 1.456674 9 6 0 0.217056 -1.282744 1.585650 10 1 0 -2.861323 -0.144689 -1.959692 11 1 0 -0.330943 -3.138048 0.600657 12 1 0 -1.196228 -1.941114 -1.432836 13 6 0 -2.405371 0.446302 -1.178295 14 6 0 -1.116370 2.068407 0.957964 15 1 0 0.821016 0.699198 2.180285 16 1 0 0.747239 -1.783681 2.396199 17 1 0 -0.646466 2.652833 1.735211 18 1 0 -1.879311 2.613559 0.422924 19 1 0 -2.824985 1.439964 -1.098699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954836 1.1016487 0.9364554 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553274189 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: "H:\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\EXTRA\EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.953540118792E-02 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.830053 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.612416 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.610831 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877242 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021842 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 3.930430 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.005663 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.833275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856827 13 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319879 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.358011 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863394 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838984 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838873 Mulliken charges: 1 1 S 1.169947 2 O -0.612416 3 O -0.610831 4 C -0.339793 5 C 0.122758 6 C -0.021842 7 C 0.069570 8 C -0.345800 9 C -0.005663 10 H 0.156597 11 H 0.166725 12 H 0.143173 13 C -0.319879 14 C -0.358011 15 H 0.167765 16 H 0.136606 17 H 0.161016 18 H 0.158951 19 H 0.161127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.169947 2 O -0.612416 3 O -0.610831 4 C -0.173068 5 C 0.265931 6 C -0.021842 7 C 0.069570 8 C -0.178036 9 C 0.130944 13 C -0.002155 14 C -0.038044 APT charges: 1 1 S 1.197310 2 O -0.678069 3 O -0.518535 4 C -0.749256 5 C 0.317530 6 C -0.021275 7 C 0.124522 8 C -0.604798 9 C 0.316027 10 H 0.211954 11 H 0.217132 12 H 0.142616 13 C -0.384221 14 C -0.441876 15 H 0.180116 16 H 0.156109 17 H 0.213618 18 H 0.158400 19 H 0.162700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.197310 2 O -0.678069 3 O -0.518535 4 C -0.532124 5 C 0.460146 6 C -0.021275 7 C 0.124522 8 C -0.424683 9 C 0.472137 13 C -0.009567 14 C -0.069858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6158 Y= -1.0777 Z= 1.4842 Tot= 1.9348 N-N= 3.495553274189D+02 E-N=-6.274445096815D+02 KE=-3.453928619141D+01 Exact polarizability: 93.854 11.209 130.082 19.078 6.224 92.206 Approx polarizability: 69.755 17.920 123.296 17.781 5.508 75.218 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.8375 -1.3627 -1.0063 -0.0396 0.0706 0.4956 Low frequencies --- 2.0239 53.3874 97.6042 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9097043 14.0320719 46.6150283 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.8375 53.3874 97.6042 Red. masses -- 9.3135 4.0846 6.4755 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8287 0.2384 1.9949 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.02 -0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 2 8 0.04 0.01 0.01 0.13 0.00 0.14 0.41 -0.12 0.07 3 8 0.36 0.13 -0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 4 6 -0.07 -0.02 -0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 5 6 -0.45 -0.19 0.24 0.02 0.00 -0.06 -0.02 0.01 0.03 6 6 -0.02 -0.04 0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 7 6 -0.01 -0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 8 6 -0.24 -0.05 0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 9 6 0.02 0.07 0.05 -0.04 -0.01 -0.03 0.07 0.11 -0.02 10 1 -0.03 0.00 0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 11 1 0.28 -0.01 -0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 12 1 -0.31 -0.08 0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 13 6 0.02 0.02 -0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 14 6 0.01 0.00 -0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 15 1 -0.11 0.02 0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 16 1 0.22 -0.06 -0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 17 1 -0.01 -0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 18 1 0.05 0.01 -0.06 0.21 0.10 -0.28 -0.45 -0.16 0.24 19 1 0.11 0.06 -0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 4 5 6 A A A Frequencies -- 146.6828 181.2474 222.1766 Red. masses -- 6.8151 10.3128 5.5514 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2147 0.3190 14.9267 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.01 -0.08 0.14 -0.21 -0.03 0.05 0.10 0.05 2 8 0.00 0.03 0.33 -0.39 -0.03 0.39 0.05 0.11 0.04 3 8 -0.25 0.14 -0.13 0.14 -0.14 -0.12 0.04 0.03 0.16 4 6 0.08 -0.05 0.10 0.03 0.12 -0.01 -0.22 -0.05 0.09 5 6 -0.04 -0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 0.07 6 6 0.01 -0.07 0.03 -0.01 0.07 -0.04 -0.08 -0.05 -0.04 7 6 0.04 -0.04 -0.01 0.02 0.10 -0.08 0.06 -0.05 -0.12 8 6 0.06 -0.01 0.00 0.11 0.14 -0.15 0.22 -0.03 -0.28 9 6 0.12 -0.01 0.04 0.12 0.16 -0.09 0.03 -0.02 -0.09 10 1 0.24 -0.01 -0.18 -0.18 0.00 0.12 -0.17 -0.02 0.03 11 1 0.10 -0.04 0.13 0.04 0.12 0.03 -0.38 -0.06 0.21 12 1 -0.12 -0.16 0.19 -0.07 0.04 0.02 -0.19 -0.12 0.08 13 6 0.20 0.00 -0.17 -0.11 0.03 0.06 -0.06 0.00 -0.04 14 6 0.14 0.02 -0.13 -0.12 0.04 0.03 0.03 -0.10 0.01 15 1 0.07 0.03 -0.04 0.18 0.20 -0.24 0.30 -0.02 -0.34 16 1 0.18 0.04 0.03 0.20 0.18 -0.12 0.07 0.00 -0.10 17 1 0.21 0.07 -0.21 -0.11 0.05 0.02 0.15 -0.11 -0.04 18 1 0.16 0.01 -0.17 -0.23 -0.02 0.13 -0.11 -0.12 0.20 19 1 0.32 0.06 -0.32 -0.13 0.02 0.09 0.07 0.06 -0.13 7 8 9 A A A Frequencies -- 252.8211 296.5675 327.8735 Red. masses -- 4.6264 11.4256 3.0702 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9073 40.5951 16.2662 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 2 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 3 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 6 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 7 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 8 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 9 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 10 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 11 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 12 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 13 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 14 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.19 15 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 16 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 17 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 18 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 19 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 10 11 12 A A A Frequencies -- 334.9989 401.4646 427.4580 Red. masses -- 7.2796 2.5835 3.0201 Frc consts -- 0.4813 0.2453 0.3251 IR Inten -- 72.0788 0.0323 2.6798 Atom AN X Y Z X Y Z X Y Z 1 16 0.21 0.01 -0.19 0.02 0.00 -0.02 0.00 0.01 0.00 2 8 -0.01 0.08 0.07 0.00 0.01 0.01 0.02 0.01 0.00 3 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 4 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 5 6 0.01 0.09 0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 6 6 -0.15 0.04 0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 7 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 8 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 9 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 10 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 11 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 12 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 13 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 14 6 0.08 0.08 0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 15 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 16 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 17 1 0.24 0.02 0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 18 1 0.17 0.21 0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 19 1 -0.21 -0.19 -0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 13 14 15 A A A Frequencies -- 455.3162 490.9787 550.0944 Red. masses -- 2.7440 3.6163 3.3717 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1852 3.2495 3.2686 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 2 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 3 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 5 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 6 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 7 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 8 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 9 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 10 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 11 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 12 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 13 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 14 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 15 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 16 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 17 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 18 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.29 19 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 16 17 18 A A A Frequencies -- 596.8182 603.7319 720.9604 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4543 5.3309 5.5891 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 4 6 -0.02 -0.02 0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 5 6 0.05 0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 6 6 0.00 0.01 -0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 7 6 0.02 0.02 -0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 8 6 -0.06 -0.02 0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 9 6 0.04 -0.02 -0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 10 1 -0.24 -0.09 0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 11 1 -0.13 -0.02 0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 12 1 0.08 0.02 -0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 13 6 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 14 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 15 1 -0.15 -0.03 0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 16 1 0.11 -0.02 -0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 17 1 0.39 0.18 -0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 18 1 -0.43 -0.19 0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 19 1 0.20 0.12 -0.20 0.48 0.21 -0.43 0.06 0.00 0.00 19 20 21 A A A Frequencies -- 779.3090 823.6079 840.7429 Red. masses -- 1.4031 5.1095 2.8435 Frc consts -- 0.5021 2.0421 1.1842 IR Inten -- 112.2608 0.7735 1.6255 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 2 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 3 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 6 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 7 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 8 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 9 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 10 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 11 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 12 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 13 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 14 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 15 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 16 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 17 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 18 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 19 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 22 23 24 A A A Frequencies -- 856.1106 916.8074 947.1534 Red. masses -- 2.6353 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6300 2.7878 7.9034 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 0.05 -0.01 0.00 -0.02 0.00 0.00 0.00 2 8 0.04 0.14 -0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 3 8 -0.10 -0.14 -0.13 0.02 0.03 0.02 0.01 0.01 0.00 4 6 -0.09 0.02 0.07 -0.08 0.04 0.05 -0.02 -0.01 -0.02 5 6 -0.02 -0.06 -0.04 -0.03 0.00 0.01 0.03 0.12 0.07 6 6 -0.01 -0.03 -0.05 0.02 -0.01 -0.02 0.00 -0.04 0.00 7 6 0.03 0.04 0.03 -0.03 0.00 0.03 0.00 0.00 -0.01 8 6 0.03 0.00 0.05 0.07 -0.01 -0.06 0.03 0.02 0.05 9 6 -0.05 -0.02 0.04 0.07 -0.02 -0.03 -0.02 0.00 -0.04 10 1 -0.09 0.11 -0.08 -0.09 0.07 -0.01 -0.36 0.39 -0.17 11 1 0.68 0.04 -0.28 0.35 0.05 -0.21 -0.06 -0.01 -0.19 12 1 -0.06 -0.17 0.04 0.26 0.04 -0.10 -0.29 0.09 0.18 13 6 -0.03 -0.01 -0.03 0.01 -0.03 -0.01 0.01 -0.13 -0.06 14 6 0.00 0.05 0.03 -0.01 0.02 0.01 -0.02 0.00 -0.03 15 1 0.03 -0.06 0.10 -0.56 -0.07 0.48 0.18 -0.02 -0.04 16 1 0.38 -0.10 -0.27 -0.28 -0.01 0.21 -0.06 -0.08 -0.06 17 1 -0.06 0.15 -0.02 -0.01 0.07 -0.02 0.08 -0.14 0.03 18 1 -0.05 -0.04 -0.01 0.05 0.03 -0.06 0.01 0.14 0.09 19 1 0.02 0.01 0.08 0.09 0.00 0.12 0.42 0.06 0.45 25 26 27 A A A Frequencies -- 949.8975 980.5280 989.3836 Red. masses -- 1.5538 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4805 2.6652 47.8399 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.01 2 8 0.00 0.02 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 3 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 0.04 0.04 0.02 4 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 -0.10 -0.01 0.05 5 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 0.12 -0.01 -0.06 6 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.03 -0.01 0.01 7 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.01 8 6 0.08 0.01 0.10 0.11 0.00 -0.03 -0.03 0.00 0.02 9 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 0.05 0.00 -0.05 10 1 0.10 -0.12 0.06 0.03 -0.03 0.00 0.11 -0.08 0.01 11 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 0.39 0.01 -0.15 12 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 -0.63 -0.27 0.35 13 6 -0.01 0.05 0.01 -0.02 0.02 0.00 -0.02 0.04 0.02 14 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 0.01 0.01 0.00 15 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 0.16 0.01 -0.14 16 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 -0.24 0.01 0.14 17 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 -0.07 0.02 0.03 18 1 0.05 0.56 0.33 0.07 0.21 0.04 -0.03 -0.05 0.00 19 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 -0.07 0.02 -0.20 28 29 30 A A A Frequencies -- 1028.5598 1039.6135 1138.6218 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0433 102.9296 7.8819 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.12 0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.06 6 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 -0.01 -0.02 -0.01 7 6 0.04 0.02 -0.04 0.01 0.00 -0.01 0.03 0.00 0.04 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.04 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.11 10 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 0.02 -0.03 0.01 11 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 0.12 0.23 12 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 0.33 -0.47 0.25 13 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 14 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 -0.01 -0.01 -0.02 15 1 0.06 0.01 -0.06 0.03 0.01 -0.03 0.27 -0.59 0.16 16 1 -0.03 0.01 0.02 -0.02 0.00 0.01 -0.11 -0.05 -0.10 17 1 0.44 0.22 -0.43 0.16 0.07 -0.15 0.06 -0.09 0.01 18 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 0.02 0.02 19 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1146.1841 1168.0595 1182.6681 Red. masses -- 1.4810 9.6149 1.0942 Frc consts -- 1.1463 7.7290 0.9017 IR Inten -- 31.9899 180.9376 7.8196 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 2 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 3 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 4 6 0.00 -0.02 0.03 0.03 -0.02 0.00 0.01 0.02 0.00 5 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 0.02 0.00 0.03 6 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 0.03 0.01 7 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 8 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 0.01 -0.02 0.00 9 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 10 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 11 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 12 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 -0.07 0.20 -0.07 13 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 15 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 16 1 0.14 0.44 0.20 0.02 -0.03 0.00 -0.21 -0.62 -0.26 17 1 0.12 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 18 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 19 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 34 35 36 A A A Frequencies -- 1243.9551 1305.8660 1328.8558 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6711 15.7649 19.1415 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.01 0.02 0.01 0.05 0.01 0.04 0.01 5 6 -0.01 -0.02 -0.04 0.02 -0.09 0.00 0.01 0.01 0.04 6 6 -0.01 0.11 0.06 0.02 0.04 0.04 0.02 -0.08 -0.02 7 6 0.08 0.00 0.08 0.03 0.02 0.04 0.06 -0.03 0.05 8 6 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 9 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 10 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 11 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 12 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 13 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.02 0.00 0.02 14 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 15 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 16 1 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 17 1 0.08 -0.13 0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 18 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 19 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 37 38 39 A A A Frequencies -- 1344.5229 1371.1343 1433.9756 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1669 IR Inten -- 4.7669 26.3480 10.1649 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 6 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 7 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 8 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 9 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.18 10 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 11 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 12 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 13 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 14 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 15 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 16 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 17 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 18 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 19 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 40 41 42 A A A Frequencies -- 1491.2195 1600.3741 1761.1627 Red. masses -- 9.7044 8.6315 9.9171 Frc consts -- 12.7146 13.0251 18.1231 IR Inten -- 233.3482 50.8462 3.2553 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 5 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.01 -0.01 6 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 7 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 8 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 9 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 10 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 11 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 12 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 13 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 14 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 15 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 16 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 17 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 18 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 19 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 43 44 45 A A A Frequencies -- 1767.6364 2723.0423 2728.1413 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6732 37.0337 40.8692 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 11 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 13 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 14 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 15 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 17 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 18 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 19 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 46 47 48 A A A Frequencies -- 2736.1230 2743.3513 2753.0330 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1884 23.7561 127.2299 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 9 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 10 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 12 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 15 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 16 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 17 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 19 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2771.0414 2779.5123 2788.2660 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3770 220.5212 122.7489 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.07 -0.09 0.28 0.35 0.47 -0.14 -0.18 -0.24 11 1 -0.05 0.94 -0.03 -0.01 0.13 0.00 0.00 -0.08 0.00 12 1 0.04 0.07 0.11 0.01 0.02 0.04 -0.01 -0.02 -0.03 13 6 0.01 0.00 0.01 -0.04 0.02 -0.04 0.02 -0.01 0.02 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.05 -0.01 15 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 16 1 -0.10 0.10 -0.16 -0.01 0.01 -0.01 0.02 -0.02 0.04 17 1 0.01 0.01 0.01 0.15 0.18 0.24 0.28 0.35 0.47 18 1 -0.02 0.02 -0.01 -0.22 0.16 -0.16 -0.43 0.30 -0.30 19 1 -0.04 0.11 0.01 0.23 -0.54 -0.04 -0.12 0.28 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 1 and mass 1.00783 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 -- 1393.102291638.218441927.20474 X 0.99026 -0.11583 0.07725 Y 0.11431 0.99316 0.02379 Z -0.07947 -0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29548 1.10165 0.93646 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36998 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.77 319.66 (Kelvin) 363.75 426.69 471.74 481.99 577.62 615.02 655.10 706.41 791.46 858.69 868.63 1037.30 1121.25 1184.99 1209.64 1231.75 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.47 1972.75 2063.17 2145.53 2302.58 2533.92 2543.23 3917.85 3925.18 3936.67 3947.07 3961.00 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115969D-43 -43.935658 -101.165591 Total V=0 0.276622D+17 16.441887 37.858844 Vib (Bot) 0.180443D-57 -57.743660 -132.959690 Vib (Bot) 1 0.387082D+01 0.587803 1.353466 Vib (Bot) 2 0.210362D+01 0.322966 0.743657 Vib (Bot) 3 0.138367D+01 0.141034 0.324742 Vib (Bot) 4 0.110768D+01 0.044414 0.102268 Vib (Bot) 5 0.889484D+00 -0.050862 -0.117114 Vib (Bot) 6 0.770939D+00 -0.112980 -0.260146 Vib (Bot) 7 0.642493D+00 -0.192132 -0.442399 Vib (Bot) 8 0.570617D+00 -0.243656 -0.561038 Vib (Bot) 9 0.556028D+00 -0.254903 -0.586936 Vib (Bot) 10 0.443489D+00 -0.353117 -0.813082 Vib (Bot) 11 0.408423D+00 -0.388890 -0.895451 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980819 Vib (Bot) 13 0.337417D+00 -0.471834 -1.086437 Vib (Bot) 14 0.285257D+00 -0.544764 -1.254365 Vib (Bot) 15 0.251011D+00 -0.600306 -1.382257 Vib (Bot) 16 0.246378D+00 -0.608398 -1.400888 Vib (V=0) 0.430413D+03 2.633885 6.064744 Vib (V=0) 1 0.440298D+01 0.643746 1.482281 Vib (V=0) 2 0.266222D+01 0.425244 0.979161 Vib (V=0) 3 0.197124D+01 0.294740 0.678664 Vib (V=0) 4 0.171530D+01 0.234340 0.539588 Vib (V=0) 5 0.152038D+01 0.181953 0.418962 Vib (V=0) 6 0.141888D+01 0.151947 0.349870 Vib (V=0) 7 0.131412D+01 0.118636 0.273170 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124778D+01 0.096136 0.221362 Vib (V=0) 10 0.116834D+01 0.067570 0.155587 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110320D+01 0.042654 0.098215 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750737D+06 5.875488 13.528811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002091 -0.000000133 0.000001651 2 8 -0.000000510 0.000000184 0.000000751 3 8 0.000001222 -0.000001243 -0.000002588 4 6 0.000000676 -0.000000421 0.000003741 5 6 -0.000000594 0.000001365 -0.000001983 6 6 0.000000463 0.000000374 0.000000332 7 6 0.000000769 -0.000000126 -0.000000744 8 6 0.000001234 0.000002796 -0.000000764 9 6 -0.000000565 -0.000002858 -0.000000955 10 1 0.000000019 0.000000020 -0.000000028 11 1 -0.000000011 -0.000000084 0.000000068 12 1 0.000000338 0.000000264 -0.000000321 13 6 -0.000000622 -0.000000262 0.000000500 14 6 -0.000000216 0.000000024 0.000000248 15 1 0.000000006 0.000000028 0.000000113 16 1 -0.000000171 -0.000000023 0.000000069 17 1 0.000000016 0.000000001 0.000000002 18 1 0.000000051 0.000000062 -0.000000053 19 1 -0.000000012 0.000000031 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003741 RMS 0.000001031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011488 RMS 0.000001394 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 --- -0.07497 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22373 0.25906 0.26451 0.26828 Eigenvalues --- 0.26896 0.27043 0.27598 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44802 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81660 Eigenvectors required to have negative eigenvalues: R3 R2 D29 D37 R5 1 -0.76460 0.23252 -0.18914 0.18349 -0.16938 D38 R4 R13 D6 D31 1 0.16461 0.16226 0.15559 -0.15018 -0.14114 Angle between quadratic step and forces= 80.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R2 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R3 3.62420 0.00000 0.00000 0.00005 0.00005 3.62425 R4 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R5 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R6 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R7 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R14 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R15 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A2 2.09586 -0.00001 0.00000 -0.00003 -0.00003 2.09583 A3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A4 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A5 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A6 1.67339 0.00000 0.00000 0.00000 0.00000 1.67340 A7 1.63234 0.00000 0.00000 0.00001 0.00001 1.63235 A8 1.66843 0.00000 0.00000 -0.00002 -0.00002 1.66841 A9 2.08648 0.00000 0.00000 -0.00001 -0.00001 2.08647 A10 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A11 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A12 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A13 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A14 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A15 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A16 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A17 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A18 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A19 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A20 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A21 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A22 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A23 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A24 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A25 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A26 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A27 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -1.84495 0.00000 0.00000 0.00001 0.00001 -1.84495 D2 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D3 0.97751 0.00000 0.00000 0.00000 0.00000 0.97750 D4 3.03355 0.00000 0.00000 0.00000 0.00000 3.03355 D5 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D6 -0.53181 0.00000 0.00000 -0.00001 -0.00001 -0.53181 D7 2.91659 0.00000 0.00000 -0.00001 -0.00001 2.91657 D8 -1.81081 0.00000 0.00000 0.00001 0.00001 -1.81080 D9 2.77178 0.00000 0.00000 0.00000 0.00000 2.77177 D10 -0.06302 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D11 0.02234 0.00000 0.00000 -0.00001 -0.00001 0.02233 D12 -2.99130 0.00000 0.00000 -0.00001 -0.00001 -2.99131 D13 3.00285 0.00000 0.00000 -0.00001 -0.00001 3.00284 D14 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D15 -1.21236 0.00000 0.00000 0.00003 0.00003 -1.21234 D16 1.94136 0.00000 0.00000 0.00005 0.00005 1.94142 D17 0.51192 0.00000 0.00000 0.00003 0.00003 0.51195 D18 -2.61754 0.00000 0.00000 0.00006 0.00006 -2.61748 D19 -2.92515 0.00000 0.00000 0.00004 0.00004 -2.92510 D20 0.22858 0.00000 0.00000 0.00007 0.00007 0.22865 D21 -0.01290 0.00000 0.00000 -0.00005 -0.00005 -0.01294 D22 -3.13844 0.00000 0.00000 -0.00004 -0.00004 -3.13848 D23 3.11609 0.00000 0.00000 -0.00008 -0.00008 3.11602 D24 -0.00945 0.00000 0.00000 -0.00007 -0.00007 -0.00952 D25 -0.02151 0.00000 0.00000 -0.00002 -0.00002 -0.02153 D26 3.12220 0.00000 0.00000 -0.00002 -0.00002 3.12218 D27 3.13335 0.00000 0.00000 0.00001 0.00001 3.13336 D28 -0.00613 0.00000 0.00000 0.00001 0.00001 -0.00612 D29 -0.47628 0.00000 0.00000 0.00003 0.00003 -0.47625 D30 3.04033 0.00000 0.00000 0.00003 0.00003 3.04035 D31 2.64960 0.00000 0.00000 0.00003 0.00003 2.64963 D32 -0.11697 0.00000 0.00000 0.00002 0.00002 -0.11695 D33 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D34 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D35 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D36 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D37 0.49156 0.00000 0.00000 0.00000 0.00000 0.49156 D38 -2.77944 0.00000 0.00000 0.00000 0.00000 -2.77944 D39 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D40 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-2.230950D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4263 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(3,5) 1.9178 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R5 R(4,9) 1.41 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0844 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4877 -DE/DX = 0.0 ! ! R8 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,7) 1.487 -DE/DX = 0.0 ! ! R10 R(6,13) 1.34 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4794 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3872 -DE/DX = 0.0 ! ! R14 R(8,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0904 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0806 -DE/DX = 0.0 ! ! R17 R(13,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,17) 1.08 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.6963 -DE/DX = 0.0 ! ! A2 A(1,3,5) 120.0839 -DE/DX = 0.0 ! ! A3 A(5,4,9) 117.9559 -DE/DX = 0.0 ! ! A4 A(5,4,11) 120.9611 -DE/DX = 0.0 ! ! A5 A(9,4,11) 120.4218 -DE/DX = 0.0 ! ! A6 A(3,5,4) 95.8784 -DE/DX = 0.0 ! ! A7 A(3,5,6) 93.5264 -DE/DX = 0.0 ! ! A8 A(3,5,12) 95.5939 -DE/DX = 0.0 ! ! A9 A(4,5,6) 119.5463 -DE/DX = 0.0 ! ! A10 A(4,5,12) 120.9707 -DE/DX = 0.0 ! ! A11 A(6,5,12) 117.2152 -DE/DX = 0.0 ! ! A12 A(5,6,7) 115.1685 -DE/DX = 0.0 ! ! A13 A(5,6,13) 120.7078 -DE/DX = 0.0 ! ! A14 A(7,6,13) 124.1197 -DE/DX = 0.0 ! ! A15 A(6,7,8) 115.2468 -DE/DX = 0.0 ! ! A16 A(6,7,14) 123.3446 -DE/DX = 0.0 ! ! A17 A(8,7,14) 121.4021 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.6324 -DE/DX = 0.0 ! ! A19 A(7,8,15) 116.2525 -DE/DX = 0.0 ! ! A20 A(9,8,15) 120.4429 -DE/DX = 0.0 ! ! A21 A(4,9,8) 119.7079 -DE/DX = 0.0 ! ! A22 A(4,9,16) 119.3793 -DE/DX = 0.0 ! ! A23 A(8,9,16) 120.5005 -DE/DX = 0.0 ! ! A24 A(6,13,10) 123.5075 -DE/DX = 0.0 ! ! A25 A(6,13,19) 123.4153 -DE/DX = 0.0 ! ! A26 A(10,13,19) 113.0771 -DE/DX = 0.0 ! ! A27 A(7,14,17) 123.2969 -DE/DX = 0.0 ! ! A28 A(7,14,18) 123.6917 -DE/DX = 0.0 ! ! A29 A(17,14,18) 113.0091 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -105.7081 -DE/DX = 0.0 ! ! D2 D(1,3,5,4) -64.1929 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 56.007 -DE/DX = 0.0 ! ! D4 D(1,3,5,12) 173.8098 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 66.9667 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) -30.4703 -DE/DX = 0.0 ! ! D7 D(9,4,5,12) 167.1081 -DE/DX = 0.0 ! ! D8 D(11,4,5,3) -103.7519 -DE/DX = 0.0 ! ! D9 D(11,4,5,6) 158.8111 -DE/DX = 0.0 ! ! D10 D(11,4,5,12) -3.6105 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 1.2799 -DE/DX = 0.0 ! ! D12 D(5,4,9,16) -171.3889 -DE/DX = 0.0 ! ! D13 D(11,4,9,8) 172.0507 -DE/DX = 0.0 ! ! D14 D(11,4,9,16) -0.6181 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -69.4633 -DE/DX = 0.0 ! ! D16 D(3,5,6,13) 111.2319 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 29.3306 -DE/DX = 0.0 ! ! D18 D(4,5,6,13) -149.9741 -DE/DX = 0.0 ! ! D19 D(12,5,6,7) -167.5986 -DE/DX = 0.0 ! ! D20 D(12,5,6,13) 13.0967 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -0.7388 -DE/DX = 0.0 ! ! D22 D(5,6,7,14) -179.8194 -DE/DX = 0.0 ! ! D23 D(13,6,7,8) 178.5391 -DE/DX = 0.0 ! ! D24 D(13,6,7,14) -0.5415 -DE/DX = 0.0 ! ! D25 D(5,6,13,10) -1.2322 -DE/DX = 0.0 ! ! D26 D(5,6,13,19) 178.8886 -DE/DX = 0.0 ! ! D27 D(7,6,13,10) 179.5279 -DE/DX = 0.0 ! ! D28 D(7,6,13,19) -0.3513 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -27.2891 -DE/DX = 0.0 ! ! D30 D(6,7,8,15) 174.1978 -DE/DX = 0.0 ! ! D31 D(14,7,8,9) 151.811 -DE/DX = 0.0 ! ! D32 D(14,7,8,15) -6.702 -DE/DX = 0.0 ! ! D33 D(6,7,14,17) -179.837 -DE/DX = 0.0 ! ! D34 D(6,7,14,18) -0.429 -DE/DX = 0.0 ! ! D35 D(8,7,14,17) 1.1373 -DE/DX = 0.0 ! ! D36 D(8,7,14,18) -179.4547 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 28.1645 -DE/DX = 0.0 ! ! D38 D(7,8,9,16) -159.2503 -DE/DX = 0.0 ! ! D39 D(15,8,9,4) -174.2336 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 16:41:14 2017.