Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2088. 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 14-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\Exo TS take 6.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 -1.98243 -0.19571 0.59095 O -3.26864 -0.58767 0.08989 O -1.43411 1.16608 0.60767 C 3.03956 0.26524 0.53985 C 2.14756 1.19479 0.1132 C 0.88537 0.81224 -0.50012 C 1.55529 -1.55149 -0.11559 C 2.73374 -1.1404 0.41896 H 3.99298 0.5469 0.98137 H 2.35458 2.26157 0.20614 H 1.31538 -2.61001 -0.20769 H 3.47727 -1.85558 0.77202 C 0.57286 -0.59934 -0.61095 C -0.6777 -1.02962 -1.02441 H -1.25153 -0.48581 -1.77215 C -0.05659 1.76931 -0.81481 H 0.0568 2.80457 -0.51385 H -0.87871 1.60343 -1.50171 H -0.92636 -2.08538 -1.03657 Add virtual bond connecting atoms C16 and O3 Dist= 3.91D+00. Add virtual bond connecting atoms H18 and O3 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4681 calculate D2E/DX2 analytically ! ! R3 R(3,16) 2.07 calculate D2E/DX2 analytically ! ! R4 R(3,18) 2.2247 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3571 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.4436 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4545 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.45 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.3792 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3578 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.455 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3856 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0882 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.0847 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0841 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.3079 calculate D2E/DX2 analytically ! ! A2 A(1,3,16) 120.7321 calculate D2E/DX2 analytically ! ! A3 A(1,3,18) 105.3548 calculate D2E/DX2 analytically ! ! A4 A(5,4,8) 120.0908 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 121.7588 calculate D2E/DX2 analytically ! ! A6 A(8,4,9) 118.15 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.5191 calculate D2E/DX2 analytically ! ! A8 A(4,5,10) 121.2256 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 117.2514 calculate D2E/DX2 analytically ! ! A10 A(5,6,13) 118.3785 calculate D2E/DX2 analytically ! ! A11 A(5,6,16) 120.4213 calculate D2E/DX2 analytically ! ! A12 A(13,6,16) 120.7232 calculate D2E/DX2 analytically ! ! A13 A(8,7,11) 121.2435 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 121.462 calculate D2E/DX2 analytically ! ! A15 A(11,7,13) 117.2849 calculate D2E/DX2 analytically ! ! A16 A(4,8,7) 120.7738 calculate D2E/DX2 analytically ! ! A17 A(4,8,12) 117.8447 calculate D2E/DX2 analytically ! ! A18 A(7,8,12) 121.3814 calculate D2E/DX2 analytically ! ! A19 A(6,13,7) 117.7426 calculate D2E/DX2 analytically ! ! A20 A(6,13,14) 121.307 calculate D2E/DX2 analytically ! ! A21 A(7,13,14) 120.5139 calculate D2E/DX2 analytically ! ! A22 A(13,14,15) 121.7202 calculate D2E/DX2 analytically ! ! A23 A(13,14,19) 120.8291 calculate D2E/DX2 analytically ! ! A24 A(15,14,19) 110.9663 calculate D2E/DX2 analytically ! ! A25 A(3,16,6) 95.479 calculate D2E/DX2 analytically ! ! A26 A(3,16,17) 99.0402 calculate D2E/DX2 analytically ! ! A27 A(6,16,17) 121.8634 calculate D2E/DX2 analytically ! ! A28 A(6,16,18) 123.8013 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 113.6628 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,16) -101.1172 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,18) -74.2912 calculate D2E/DX2 analytically ! ! D3 D(1,3,16,6) -59.4609 calculate D2E/DX2 analytically ! ! D4 D(1,3,16,17) 177.0175 calculate D2E/DX2 analytically ! ! D5 D(8,4,5,6) -1.4508 calculate D2E/DX2 analytically ! ! D6 D(8,4,5,10) 179.2864 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,6) 178.7893 calculate D2E/DX2 analytically ! ! D8 D(9,4,5,10) -0.4735 calculate D2E/DX2 analytically ! ! D9 D(5,4,8,7) -0.2217 calculate D2E/DX2 analytically ! ! D10 D(5,4,8,12) 179.9081 calculate D2E/DX2 analytically ! ! D11 D(9,4,8,7) 179.5467 calculate D2E/DX2 analytically ! ! D12 D(9,4,8,12) -0.3235 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,13) 1.9592 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,16) 174.093 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,13) -178.75 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,16) -6.6161 calculate D2E/DX2 analytically ! ! D17 D(5,6,13,7) -0.8345 calculate D2E/DX2 analytically ! ! D18 D(5,6,13,14) 171.6201 calculate D2E/DX2 analytically ! ! D19 D(16,6,13,7) -172.9437 calculate D2E/DX2 analytically ! ! D20 D(16,6,13,14) -0.4891 calculate D2E/DX2 analytically ! ! D21 D(5,6,16,3) -111.6016 calculate D2E/DX2 analytically ! ! D22 D(5,6,16,17) -7.3917 calculate D2E/DX2 analytically ! ! D23 D(5,6,16,18) 162.608 calculate D2E/DX2 analytically ! ! D24 D(13,6,16,3) 60.3463 calculate D2E/DX2 analytically ! ! D25 D(13,6,16,17) 164.5563 calculate D2E/DX2 analytically ! ! D26 D(13,6,16,18) -25.444 calculate D2E/DX2 analytically ! ! D27 D(11,7,8,4) -179.8131 calculate D2E/DX2 analytically ! ! D28 D(11,7,8,12) 0.0525 calculate D2E/DX2 analytically ! ! D29 D(13,7,8,4) 1.3408 calculate D2E/DX2 analytically ! ! D30 D(13,7,8,12) -178.7936 calculate D2E/DX2 analytically ! ! D31 D(8,7,13,6) -0.7725 calculate D2E/DX2 analytically ! ! D32 D(8,7,13,14) -173.2897 calculate D2E/DX2 analytically ! ! D33 D(11,7,13,6) -179.6624 calculate D2E/DX2 analytically ! ! D34 D(11,7,13,14) 7.8203 calculate D2E/DX2 analytically ! ! D35 D(6,13,14,15) 35.2471 calculate D2E/DX2 analytically ! ! D36 D(6,13,14,19) -175.5753 calculate D2E/DX2 analytically ! ! D37 D(7,13,14,15) -152.5058 calculate D2E/DX2 analytically ! ! D38 D(7,13,14,19) -3.3281 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.982432 -0.195708 0.590947 2 8 0 -3.268639 -0.587672 0.089893 3 8 0 -1.434114 1.166076 0.607668 4 6 0 3.039558 0.265244 0.539848 5 6 0 2.147564 1.194790 0.113200 6 6 0 0.885371 0.812242 -0.500116 7 6 0 1.555287 -1.551487 -0.115592 8 6 0 2.733739 -1.140399 0.418961 9 1 0 3.992980 0.546897 0.981373 10 1 0 2.354582 2.261568 0.206136 11 1 0 1.315375 -2.610012 -0.207691 12 1 0 3.477271 -1.855581 0.772015 13 6 0 0.572863 -0.599338 -0.610954 14 6 0 -0.677704 -1.029623 -1.024407 15 1 0 -1.251533 -0.485807 -1.772148 16 6 0 -0.056587 1.769309 -0.814805 17 1 0 0.056800 2.804567 -0.513850 18 1 0 -0.878705 1.603428 -1.501706 19 1 0 -0.926363 -2.085381 -1.036569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434928 0.000000 3 O 1.468124 2.590213 0.000000 4 C 5.043359 6.381479 4.563972 0.000000 5 C 4.383902 5.702014 3.615763 1.357106 0.000000 6 C 3.229656 4.423084 2.594686 2.453824 1.454521 7 C 3.853932 4.923558 4.104238 2.435811 2.818719 8 C 4.812929 6.036749 4.767225 1.443597 2.426973 9 H 6.034024 7.403587 5.475070 1.087790 2.139871 10 H 4.999598 6.304942 3.964284 2.136789 1.090646 11 H 4.164399 5.019123 4.741660 3.434926 3.907944 12 H 5.709319 6.897839 5.768806 2.177933 3.392185 13 C 2.852545 3.904928 2.937632 2.855947 2.494590 14 C 2.237655 2.854808 2.838471 4.235754 3.771512 15 H 2.490500 2.747051 2.902685 4.931822 4.234714 16 C 3.089710 4.085476 2.070000 3.699109 2.459583 17 H 3.792189 4.788563 2.482998 4.056512 2.712170 18 H 2.972255 3.611910 2.224683 4.616434 3.454448 19 H 2.708312 2.999718 3.678763 4.872274 4.640099 6 7 8 9 10 6 C 0.000000 7 C 2.486737 0.000000 8 C 2.841474 1.357752 0.000000 9 H 3.452890 3.398366 2.179212 0.000000 10 H 2.181265 3.909190 3.429641 2.495083 0.000000 11 H 3.461537 1.089273 2.136402 4.306915 4.998349 12 H 3.931099 2.138771 1.090400 2.466108 4.304830 13 C 1.450002 1.455035 2.454151 3.942913 3.467988 14 C 2.471953 2.466685 3.705877 5.322016 4.641221 15 H 2.805237 3.429007 4.594762 6.012759 4.946286 16 C 1.379236 3.756957 4.215981 4.595600 2.664278 17 H 2.157795 4.623773 4.857869 4.777685 2.468406 18 H 2.177412 4.218900 4.926185 5.569134 3.715376 19 H 3.459246 2.700339 4.050667 5.933036 5.586133 11 12 13 14 15 11 H 0.000000 12 H 2.490539 0.000000 13 C 2.180999 3.453453 0.000000 14 C 2.671520 4.601430 1.385643 0.000000 15 H 3.680868 5.541718 2.165567 1.088178 0.000000 16 C 4.629181 5.305278 2.459319 2.874672 2.725793 17 H 5.567352 5.921997 3.444172 3.937153 3.757873 18 H 4.923570 6.009083 2.784361 2.683500 2.139402 19 H 2.446971 4.766107 2.153404 1.084714 1.790377 16 17 18 19 16 C 0.000000 17 H 1.084062 0.000000 18 H 1.084079 1.814873 0.000000 19 H 3.957818 5.015121 3.718324 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 1.982432 -0.195708 -0.590947 2 8 0 3.268639 -0.587672 -0.089893 3 8 0 1.434114 1.166076 -0.607668 4 6 0 -3.039558 0.265244 -0.539848 5 6 0 -2.147564 1.194790 -0.113200 6 6 0 -0.885371 0.812242 0.500116 7 6 0 -1.555287 -1.551487 0.115592 8 6 0 -2.733739 -1.140399 -0.418961 9 1 0 -3.992980 0.546897 -0.981373 10 1 0 -2.354582 2.261568 -0.206136 11 1 0 -1.315375 -2.610012 0.207691 12 1 0 -3.477271 -1.855581 -0.772015 13 6 0 -0.572863 -0.599338 0.610954 14 6 0 0.677704 -1.029623 1.024407 15 1 0 1.251533 -0.485807 1.772148 16 6 0 0.056587 1.769309 0.814805 17 1 0 -0.056800 2.804567 0.513850 18 1 0 0.878705 1.603428 1.501706 19 1 0 0.926363 -2.085381 1.036569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0732944 0.6911383 0.5901955 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 337.8903627023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.393008282043E-02 A.U. after 22 cycles NFock= 21 Conv=0.58D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.77D-04 Max=5.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.13D-05 Max=7.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.34D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.15D-06 Max=8.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.89D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.01D-08 Max=3.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.90D-09 Max=5.39D-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 -- -1.16118 -1.10459 -1.06843 -1.01963 -0.99434 Alpha occ. eigenvalues -- -0.90726 -0.85346 -0.77987 -0.74965 -0.71606 Alpha occ. eigenvalues -- -0.63907 -0.61534 -0.59485 -0.56238 -0.54503 Alpha occ. eigenvalues -- -0.53738 -0.53388 -0.51660 -0.51581 -0.49685 Alpha occ. eigenvalues -- -0.48108 -0.46082 -0.44126 -0.44016 -0.42273 Alpha occ. eigenvalues -- -0.40203 -0.37954 -0.34418 -0.31062 Alpha virt. eigenvalues -- -0.04428 -0.01046 0.02242 0.03025 0.04275 Alpha virt. eigenvalues -- 0.08632 0.09926 0.13687 0.13777 0.15520 Alpha virt. eigenvalues -- 0.16354 0.17469 0.17977 0.18596 0.19928 Alpha virt. eigenvalues -- 0.20182 0.20522 0.20710 0.20924 0.21643 Alpha virt. eigenvalues -- 0.21909 0.22039 0.23283 0.27486 0.28407 Alpha virt. eigenvalues -- 0.29120 0.29495 0.32679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.781551 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.657790 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.658509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.226794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.060680 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161379 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 4.269114 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.044988 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856793 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837668 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858560 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.778772 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.569604 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.815590 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.051944 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852629 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852925 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 H 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 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.820702 Mulliken charges: 1 1 S 1.218449 2 O -0.657790 3 O -0.658509 4 C -0.226794 5 C -0.060680 6 C -0.161379 7 C -0.269114 8 C -0.044988 9 H 0.155992 10 H 0.143207 11 H 0.162332 12 H 0.141440 13 C 0.221228 14 C -0.569604 15 H 0.184410 16 C -0.051944 17 H 0.147371 18 H 0.147075 19 H 0.179298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.218449 2 O -0.657790 3 O -0.658509 4 C -0.070802 5 C 0.082527 6 C -0.161379 7 C -0.106782 8 C 0.096452 13 C 0.221228 14 C -0.205895 16 C 0.242501 APT charges: 1 1 S 1.218449 2 O -0.657790 3 O -0.658509 4 C -0.226794 5 C -0.060680 6 C -0.161379 7 C -0.269114 8 C -0.044988 9 H 0.155992 10 H 0.143207 11 H 0.162332 12 H 0.141440 13 C 0.221228 14 C -0.569604 15 H 0.184410 16 C -0.051944 17 H 0.147371 18 H 0.147075 19 H 0.179298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.218449 2 O -0.657790 3 O -0.658509 4 C -0.070802 5 C 0.082527 6 C -0.161379 7 C -0.106782 8 C 0.096452 13 C 0.221228 14 C -0.205895 16 C 0.242501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4424 Y= 0.4648 Z= -0.1395 Tot= 3.4764 N-N= 3.378903627023D+02 E-N=-6.043099152861D+02 KE=-3.429048154180D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 135.463 -14.381 107.413 14.339 -1.738 38.936 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 0.000976180 -0.000645643 -0.001186424 2 8 -0.000012860 0.000010931 -0.000003275 3 8 0.006097216 0.002682628 -0.006306718 4 6 0.000009277 0.000005065 -0.000001324 5 6 -0.000009321 -0.000008714 -0.000002297 6 6 0.000009336 0.000001433 0.000001032 7 6 0.000007686 0.000011431 0.000009825 8 6 -0.000003298 -0.000005232 0.000002537 9 1 -0.000005581 0.000000228 0.000004228 10 1 0.000002979 0.000003780 -0.000001152 11 1 -0.000002390 -0.000006048 -0.000001184 12 1 0.000001241 -0.000000663 -0.000004841 13 6 -0.000002301 0.000001554 -0.000013056 14 6 -0.000932154 0.000636068 0.001220245 15 1 -0.000015243 0.000000471 -0.000011791 16 6 -0.006099691 -0.002664062 0.006311610 17 1 -0.000000572 -0.000007764 -0.000005743 18 1 -0.000002807 -0.000001187 -0.000004674 19 1 -0.000017695 -0.000014276 -0.000006999 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311610 RMS 0.001746321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008944549 RMS 0.001336647 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07286 0.00686 0.00816 0.00902 0.01119 Eigenvalues --- 0.01519 0.01674 0.02036 0.02298 0.02321 Eigenvalues --- 0.02712 0.02808 0.02985 0.03066 0.03349 Eigenvalues --- 0.03847 0.06475 0.07996 0.08272 0.09054 Eigenvalues --- 0.10232 0.10837 0.10948 0.11119 0.11247 Eigenvalues --- 0.11805 0.14297 0.14872 0.15120 0.16494 Eigenvalues --- 0.21600 0.24225 0.26037 0.26234 0.26579 Eigenvalues --- 0.26983 0.27191 0.27538 0.28032 0.29507 Eigenvalues --- 0.30562 0.41062 0.41925 0.42808 0.46185 Eigenvalues --- 0.49078 0.63060 0.63420 0.65728 0.70844 Eigenvalues --- 1.21269 Eigenvectors required to have negative eigenvalues: R3 D35 D26 D37 D23 1 -0.69811 0.27772 -0.26312 0.23704 -0.23482 R2 R16 R4 A1 R11 1 0.19661 0.16355 -0.16085 -0.14821 0.13972 RFO step: Lambda0=9.584079635D-04 Lambda=-6.42341897D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03706076 RMS(Int)= 0.00118019 Iteration 2 RMS(Cart)= 0.00141952 RMS(Int)= 0.00042994 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00042994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71162 0.00001 0.00000 -0.01237 -0.01237 2.69925 R2 2.77435 0.00024 0.00000 -0.02522 -0.02522 2.74913 R3 3.91173 -0.00894 0.00000 0.00255 0.00256 3.91430 R4 4.20404 -0.00152 0.00000 -0.03302 -0.03303 4.17101 R5 2.56456 0.00009 0.00000 -0.00552 -0.00552 2.55904 R6 2.72800 0.00021 0.00000 0.00820 0.00819 2.73619 R7 2.05562 0.00000 0.00000 -0.00028 -0.00028 2.05534 R8 2.74865 -0.00013 0.00000 0.00769 0.00770 2.75634 R9 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R10 2.74011 -0.00070 0.00000 0.01597 0.01597 2.75607 R11 2.60638 -0.00081 0.00000 -0.01555 -0.01555 2.59083 R12 2.56578 0.00012 0.00000 -0.00660 -0.00660 2.55918 R13 2.05843 0.00001 0.00000 -0.00008 -0.00008 2.05835 R14 2.74962 -0.00007 0.00000 0.01130 0.01131 2.76092 R15 2.06056 0.00000 0.00000 -0.00038 -0.00038 2.06018 R16 2.61849 0.00032 0.00000 -0.02576 -0.02576 2.59273 R17 2.05636 0.00002 0.00000 -0.00578 -0.00578 2.05058 R18 2.04981 0.00002 0.00000 -0.00429 -0.00429 2.04552 R19 2.04858 -0.00001 0.00000 -0.00028 -0.00028 2.04830 R20 2.04861 0.00026 0.00000 -0.00021 -0.00020 2.04841 A1 2.20449 -0.00004 0.00000 0.03811 0.03811 2.24260 A2 2.10717 -0.00259 0.00000 0.01854 0.01848 2.12565 A3 1.83879 -0.00217 0.00000 0.02933 0.02940 1.86818 A4 2.09598 0.00000 0.00000 0.00136 0.00135 2.09733 A5 2.12509 0.00000 0.00000 0.00217 0.00217 2.12726 A6 2.06211 0.00000 0.00000 -0.00352 -0.00351 2.05859 A7 2.12091 -0.00033 0.00000 0.00280 0.00280 2.12371 A8 2.11579 0.00016 0.00000 0.00151 0.00151 2.11729 A9 2.04642 0.00017 0.00000 -0.00429 -0.00429 2.04213 A10 2.06609 0.00040 0.00000 -0.00342 -0.00341 2.06268 A11 2.10175 0.00176 0.00000 0.00127 0.00127 2.10302 A12 2.10702 -0.00221 0.00000 0.00214 0.00214 2.10916 A13 2.11610 0.00012 0.00000 0.00246 0.00246 2.11856 A14 2.11991 -0.00022 0.00000 0.00239 0.00239 2.12230 A15 2.04701 0.00011 0.00000 -0.00487 -0.00487 2.04214 A16 2.10790 0.00004 0.00000 0.00093 0.00092 2.10882 A17 2.05678 -0.00002 0.00000 -0.00345 -0.00345 2.05333 A18 2.11850 -0.00002 0.00000 0.00252 0.00253 2.12103 A19 2.05500 0.00010 0.00000 -0.00389 -0.00389 2.05111 A20 2.11721 -0.00097 0.00000 0.00438 0.00438 2.12158 A21 2.10336 0.00081 0.00000 -0.00003 -0.00003 2.10333 A22 2.12442 0.00001 0.00000 0.02321 0.02099 2.14541 A23 2.10887 0.00002 0.00000 0.01839 0.01617 2.12503 A24 1.93673 -0.00002 0.00000 0.01271 0.01033 1.94706 A25 1.66642 -0.00546 0.00000 0.00525 0.00523 1.67165 A26 1.72858 0.00275 0.00000 0.00122 0.00120 1.72978 A27 2.12692 0.00063 0.00000 0.00375 0.00373 2.13064 A28 2.16074 0.00002 0.00000 0.00391 0.00387 2.16461 A29 1.98379 -0.00065 0.00000 -0.00586 -0.00587 1.97792 D1 -1.76483 -0.00021 0.00000 -0.04417 -0.04419 -1.80902 D2 -1.29663 0.00020 0.00000 -0.02795 -0.02792 -1.32455 D3 -1.03779 0.00056 0.00000 0.03493 0.03490 -1.00289 D4 3.08954 0.00069 0.00000 0.02943 0.02942 3.11896 D5 -0.02532 -0.00019 0.00000 0.00399 0.00400 -0.02132 D6 3.12914 -0.00002 0.00000 0.00296 0.00296 3.13210 D7 3.12046 -0.00015 0.00000 0.00216 0.00216 3.12262 D8 -0.00826 0.00002 0.00000 0.00112 0.00112 -0.00714 D9 -0.00387 -0.00014 0.00000 -0.00025 -0.00025 -0.00412 D10 3.13999 0.00007 0.00000 -0.00157 -0.00157 3.13842 D11 3.13368 -0.00018 0.00000 0.00153 0.00153 3.13521 D12 -0.00565 0.00003 0.00000 0.00021 0.00021 -0.00543 D13 0.03419 0.00047 0.00000 -0.00529 -0.00529 0.02890 D14 3.03850 -0.00016 0.00000 -0.00514 -0.00514 3.03335 D15 -3.11978 0.00031 0.00000 -0.00426 -0.00426 -3.12403 D16 -0.11547 -0.00032 0.00000 -0.00411 -0.00411 -0.11958 D17 -0.01456 -0.00042 0.00000 0.00276 0.00276 -0.01181 D18 2.99534 -0.00090 0.00000 0.00670 0.00669 3.00203 D19 -3.01844 -0.00011 0.00000 0.00268 0.00268 -3.01576 D20 -0.00854 -0.00060 0.00000 0.00662 0.00662 -0.00192 D21 -1.94782 -0.00075 0.00000 0.02201 0.02201 -1.92581 D22 -0.12901 -0.00091 0.00000 0.02792 0.02793 -0.10108 D23 2.83805 -0.00107 0.00000 0.04071 0.04070 2.87875 D24 1.05324 -0.00118 0.00000 0.02172 0.02172 1.07496 D25 2.87205 -0.00133 0.00000 0.02764 0.02764 2.89969 D26 -0.44408 -0.00149 0.00000 0.04042 0.04041 -0.40367 D27 -3.13833 0.00035 0.00000 -0.00335 -0.00336 3.14150 D28 0.00092 0.00013 0.00000 -0.00200 -0.00200 -0.00108 D29 0.02340 0.00018 0.00000 -0.00224 -0.00224 0.02116 D30 -3.12054 -0.00003 0.00000 -0.00088 -0.00088 -3.12141 D31 -0.01348 0.00010 0.00000 0.00093 0.00092 -0.01256 D32 -3.02448 0.00072 0.00000 -0.00332 -0.00332 -3.02780 D33 -3.13570 -0.00006 0.00000 0.00193 0.00192 -3.13378 D34 0.13649 0.00056 0.00000 -0.00233 -0.00232 0.13417 D35 0.61518 0.00028 0.00000 -0.10471 -0.10509 0.51009 D36 -3.06437 0.00028 0.00000 0.01866 0.01902 -3.04534 D37 -2.66173 -0.00028 0.00000 -0.10094 -0.10131 -2.76303 D38 -0.05809 -0.00028 0.00000 0.02243 0.02280 -0.03528 Item Value Threshold Converged? Maximum Force 0.008945 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.212858 0.001800 NO RMS Displacement 0.037142 0.001200 NO Predicted change in Energy= 1.555027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.972000 -0.161842 0.631481 2 8 0 -3.253789 -0.623675 0.202532 3 8 0 -1.435415 1.189666 0.588058 4 6 0 3.023721 0.265073 0.560229 5 6 0 2.140949 1.193341 0.121088 6 6 0 0.884634 0.814705 -0.515937 7 6 0 1.559129 -1.557179 -0.128651 8 6 0 2.722800 -1.145074 0.428179 9 1 0 3.969222 0.543667 1.019985 10 1 0 2.344627 2.260297 0.219156 11 1 0 1.323504 -2.615529 -0.232567 12 1 0 3.463828 -1.856781 0.792714 13 6 0 0.575927 -0.605268 -0.640270 14 6 0 -0.650439 -1.037868 -1.077648 15 1 0 -1.268582 -0.464961 -1.761141 16 6 0 -0.047520 1.767467 -0.836866 17 1 0 0.069437 2.806464 -0.551081 18 1 0 -0.881027 1.598368 -1.508930 19 1 0 -0.913695 -2.087757 -1.088128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428380 0.000000 3 O 1.454779 2.596790 0.000000 4 C 5.014435 6.350193 4.554069 0.000000 5 C 4.360432 5.693099 3.606724 1.354184 0.000000 6 C 3.229639 4.439784 2.596542 2.456811 1.458593 7 C 3.872162 4.913787 4.126272 2.437249 2.822453 8 C 4.800960 6.003531 4.771511 1.447931 2.429206 9 H 5.995565 7.362256 5.460218 1.087641 2.138381 10 H 4.966894 6.297605 3.946018 2.135045 1.090640 11 H 4.198512 5.010829 4.771223 3.437605 3.911621 12 H 5.696230 6.855308 5.772807 2.179451 3.391804 13 C 2.881998 3.921401 2.962444 2.861885 2.502790 14 C 2.331323 2.930503 2.890098 4.228445 3.769232 15 H 2.512234 2.796829 2.878256 4.934123 4.232925 16 C 3.095464 4.132562 2.071356 3.693451 2.456968 17 H 3.791670 4.835040 2.485207 4.052342 2.710192 18 H 2.978241 3.673768 2.207202 4.615859 3.457362 19 H 2.790379 3.047193 3.717969 4.874027 4.643131 6 7 8 9 10 6 C 0.000000 7 C 2.496150 0.000000 8 C 2.847972 1.354259 0.000000 9 H 3.456472 3.397273 2.180745 0.000000 10 H 2.182127 3.912939 3.432675 2.495486 0.000000 11 H 3.469785 1.089230 2.134678 4.306882 5.002041 12 H 3.937213 2.136949 1.090200 2.463580 4.304870 13 C 1.458452 1.461018 2.458056 3.948538 3.475396 14 C 2.470626 2.460177 3.695639 5.314375 4.640044 15 H 2.797216 3.442952 4.602913 6.015529 4.940029 16 C 1.371007 3.759808 4.214013 4.591274 2.660908 17 H 2.152414 4.630228 4.859418 4.774602 2.463343 18 H 2.172032 4.221020 4.926098 5.570702 3.718774 19 H 3.462034 2.704990 4.051164 5.933921 5.588491 11 12 13 14 15 11 H 0.000000 12 H 2.491563 0.000000 13 C 2.183172 3.458280 0.000000 14 C 2.664513 4.593046 1.372011 0.000000 15 H 3.698701 5.554732 2.162927 1.085120 0.000000 16 C 4.632012 5.302854 2.461139 2.879477 2.707214 17 H 5.574239 5.922291 3.450276 3.946439 3.735875 18 H 4.924021 6.009442 2.780881 2.681215 2.114506 19 H 2.452670 4.770076 2.148796 1.082442 1.792306 16 17 18 19 16 C 0.000000 17 H 1.083913 0.000000 18 H 1.083974 1.811174 0.000000 19 H 3.959311 5.020794 3.710210 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 1.981442 -0.172614 -0.600950 2 8 0 3.256925 -0.638258 -0.157567 3 8 0 1.449010 1.180753 -0.564949 4 6 0 -3.013279 0.271283 -0.584440 5 6 0 -2.132179 1.197093 -0.136836 6 6 0 -0.884143 0.814985 0.514236 7 6 0 -1.562446 -1.555073 0.122448 8 6 0 -2.718599 -1.139712 -0.447468 9 1 0 -3.952784 0.552515 -1.054761 10 1 0 -2.331156 2.264612 -0.238368 11 1 0 -1.331558 -2.614087 0.230164 12 1 0 -3.458040 -1.849351 -0.819186 13 6 0 -0.581627 -0.605872 0.643588 14 6 0 0.638444 -1.042085 1.094763 15 1 0 1.251075 -0.470442 1.784251 16 6 0 0.047703 1.764978 0.844142 17 1 0 -0.062617 2.804017 0.555879 18 1 0 0.873289 1.593878 1.525414 19 1 0 0.898005 -2.092846 1.109340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0219878 0.6918572 0.5925592 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 337.5125337997 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:\Third Year TS\Exercise 3\Exo TS take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002728 0.001605 0.001342 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.373239804236E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000052970 -0.000716982 0.000390180 2 8 -0.000279059 -0.000129709 -0.000150914 3 8 0.000898676 0.001195226 -0.000727507 4 6 0.000108947 -0.000474765 0.000051555 5 6 -0.000368982 0.000147909 -0.000291120 6 6 0.000759544 -0.000736515 0.000365262 7 6 -0.000430936 0.000109885 -0.000419698 8 6 0.000360849 0.000355187 0.000163022 9 1 0.000004323 0.000003297 0.000013867 10 1 0.000002800 0.000001645 0.000003344 11 1 0.000001091 -0.000010506 0.000015651 12 1 -0.000009948 0.000001338 0.000015127 13 6 0.001708605 0.000537340 0.000787439 14 6 -0.001590426 -0.000409858 -0.000030822 15 1 0.000008987 0.000052061 -0.000394788 16 6 -0.001182144 0.000390082 0.000477940 17 1 -0.000002257 0.000006100 0.000037841 18 1 0.000042130 -0.000000804 -0.000093398 19 1 0.000020770 -0.000320932 -0.000212981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708605 RMS 0.000505571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812577 RMS 0.000289112 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06673 0.00648 0.00775 0.00895 0.01115 Eigenvalues --- 0.01485 0.01656 0.02036 0.02298 0.02315 Eigenvalues --- 0.02646 0.02770 0.02985 0.03060 0.03344 Eigenvalues --- 0.03845 0.06479 0.08000 0.08274 0.09052 Eigenvalues --- 0.10233 0.10835 0.10948 0.11118 0.11246 Eigenvalues --- 0.11801 0.14294 0.14872 0.15120 0.16494 Eigenvalues --- 0.21603 0.24224 0.26036 0.26234 0.26582 Eigenvalues --- 0.26985 0.27190 0.27538 0.28032 0.29501 Eigenvalues --- 0.30636 0.41066 0.41925 0.42811 0.46190 Eigenvalues --- 0.49078 0.63060 0.63424 0.65765 0.70856 Eigenvalues --- 1.21408 Eigenvectors required to have negative eigenvalues: R3 D35 D26 D23 D37 1 -0.71528 0.26788 -0.26491 -0.23263 0.22333 R2 R4 R16 A1 R11 1 0.19038 -0.17529 0.15361 -0.14436 0.13569 RFO step: Lambda0=2.669071949D-05 Lambda=-1.79753223D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606083 RMS(Int)= 0.00002820 Iteration 2 RMS(Cart)= 0.00005084 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69925 0.00034 0.00000 -0.00074 -0.00074 2.69851 R2 2.74913 0.00092 0.00000 -0.00120 -0.00120 2.74794 R3 3.91430 -0.00077 0.00000 0.01108 0.01108 3.92537 R4 4.17101 -0.00005 0.00000 -0.00006 -0.00006 4.17095 R5 2.55904 0.00026 0.00000 0.00003 0.00003 2.55907 R6 2.73619 -0.00032 0.00000 0.00007 0.00007 2.73626 R7 2.05534 0.00001 0.00000 0.00005 0.00005 2.05540 R8 2.75634 -0.00024 0.00000 0.00017 0.00017 2.75651 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.75607 0.00001 0.00000 0.00152 0.00152 2.75759 R11 2.59083 0.00092 0.00000 -0.00073 -0.00073 2.59009 R12 2.55918 0.00031 0.00000 0.00007 0.00007 2.55925 R13 2.05835 0.00001 0.00000 0.00004 0.00004 2.05839 R14 2.76092 -0.00029 0.00000 0.00003 0.00003 2.76095 R15 2.06018 0.00000 0.00000 -0.00005 -0.00005 2.06013 R16 2.59273 0.00181 0.00000 0.00009 0.00009 2.59282 R17 2.05058 0.00027 0.00000 -0.00002 -0.00002 2.05057 R18 2.04552 0.00031 0.00000 0.00029 0.00029 2.04581 R19 2.04830 0.00002 0.00000 -0.00021 -0.00021 2.04809 R20 2.04841 0.00005 0.00000 -0.00012 -0.00012 2.04829 A1 2.24260 0.00003 0.00000 0.00372 0.00372 2.24632 A2 2.12565 0.00020 0.00000 0.00215 0.00214 2.12779 A3 1.86818 0.00016 0.00000 0.00660 0.00661 1.87479 A4 2.09733 -0.00003 0.00000 0.00023 0.00023 2.09756 A5 2.12726 0.00002 0.00000 -0.00010 -0.00010 2.12716 A6 2.05859 0.00002 0.00000 -0.00013 -0.00013 2.05846 A7 2.12371 0.00001 0.00000 0.00010 0.00010 2.12381 A8 2.11729 -0.00001 0.00000 -0.00004 -0.00004 2.11725 A9 2.04213 0.00000 0.00000 -0.00006 -0.00006 2.04207 A10 2.06268 0.00004 0.00000 -0.00036 -0.00036 2.06232 A11 2.10302 -0.00016 0.00000 -0.00004 -0.00004 2.10298 A12 2.10916 0.00013 0.00000 0.00085 0.00085 2.11001 A13 2.11856 -0.00003 0.00000 -0.00010 -0.00010 2.11846 A14 2.12230 0.00004 0.00000 0.00012 0.00012 2.12242 A15 2.04214 -0.00001 0.00000 -0.00001 -0.00001 2.04213 A16 2.10882 -0.00004 0.00000 -0.00001 -0.00002 2.10880 A17 2.05333 0.00002 0.00000 -0.00001 -0.00001 2.05333 A18 2.12103 0.00002 0.00000 0.00002 0.00002 2.12105 A19 2.05111 -0.00002 0.00000 -0.00007 -0.00007 2.05104 A20 2.12158 0.00019 0.00000 0.00067 0.00067 2.12226 A21 2.10333 -0.00016 0.00000 -0.00020 -0.00020 2.10313 A22 2.14541 -0.00011 0.00000 0.00111 0.00109 2.14650 A23 2.12503 -0.00003 0.00000 0.00121 0.00120 2.12624 A24 1.94706 0.00000 0.00000 0.00059 0.00058 1.94764 A25 1.67165 0.00014 0.00000 0.00088 0.00087 1.67252 A26 1.72978 -0.00029 0.00000 -0.00013 -0.00013 1.72964 A27 2.13064 0.00006 0.00000 0.00040 0.00040 2.13105 A28 2.16461 -0.00012 0.00000 -0.00009 -0.00010 2.16451 A29 1.97792 0.00003 0.00000 0.00031 0.00031 1.97823 D1 -1.80902 0.00002 0.00000 -0.01081 -0.01080 -1.81982 D2 -1.32455 0.00010 0.00000 -0.00750 -0.00751 -1.33206 D3 -1.00289 0.00016 0.00000 0.01162 0.01162 -0.99127 D4 3.11896 0.00013 0.00000 0.01100 0.01100 3.12996 D5 -0.02132 0.00004 0.00000 0.00089 0.00089 -0.02043 D6 3.13210 0.00002 0.00000 0.00071 0.00071 3.13281 D7 3.12262 0.00003 0.00000 0.00058 0.00058 3.12321 D8 -0.00714 0.00001 0.00000 0.00040 0.00040 -0.00674 D9 -0.00412 0.00001 0.00000 -0.00054 -0.00054 -0.00466 D10 3.13842 -0.00001 0.00000 -0.00065 -0.00065 3.13777 D11 3.13521 0.00002 0.00000 -0.00025 -0.00025 3.13497 D12 -0.00543 0.00000 0.00000 -0.00035 -0.00035 -0.00578 D13 0.02890 -0.00006 0.00000 0.00026 0.00026 0.02916 D14 3.03335 0.00003 0.00000 0.00404 0.00403 3.03739 D15 -3.12403 -0.00003 0.00000 0.00043 0.00043 -3.12360 D16 -0.11958 0.00006 0.00000 0.00421 0.00421 -0.11538 D17 -0.01181 0.00002 0.00000 -0.00170 -0.00170 -0.01351 D18 3.00203 0.00016 0.00000 0.00190 0.00190 3.00392 D19 -3.01576 -0.00005 0.00000 -0.00542 -0.00542 -3.02117 D20 -0.00192 0.00009 0.00000 -0.00182 -0.00182 -0.00374 D21 -1.92581 0.00031 0.00000 -0.00103 -0.00103 -1.92684 D22 -0.10108 0.00006 0.00000 -0.00049 -0.00049 -0.10157 D23 2.87875 -0.00016 0.00000 0.00453 0.00453 2.88327 D24 1.07496 0.00040 0.00000 0.00275 0.00276 1.07772 D25 2.89969 0.00015 0.00000 0.00329 0.00329 2.90298 D26 -0.40367 -0.00008 0.00000 0.00831 0.00831 -0.39536 D27 3.14150 -0.00005 0.00000 -0.00018 -0.00018 3.14132 D28 -0.00108 -0.00002 0.00000 -0.00007 -0.00007 -0.00115 D29 0.02116 -0.00005 0.00000 -0.00100 -0.00100 0.02017 D30 -3.12141 -0.00002 0.00000 -0.00089 -0.00089 -3.12230 D31 -0.01256 0.00003 0.00000 0.00210 0.00210 -0.01046 D32 -3.02780 -0.00013 0.00000 -0.00152 -0.00152 -3.02932 D33 -3.13378 0.00003 0.00000 0.00132 0.00132 -3.13246 D34 0.13417 -0.00013 0.00000 -0.00230 -0.00230 0.13186 D35 0.51009 0.00017 0.00000 -0.01142 -0.01142 0.49867 D36 -3.04534 -0.00028 0.00000 -0.00250 -0.00250 -3.04785 D37 -2.76303 0.00032 0.00000 -0.00771 -0.00771 -2.77074 D38 -0.03528 -0.00012 0.00000 0.00121 0.00121 -0.03408 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.033350 0.001800 NO RMS Displacement 0.006065 0.001200 NO Predicted change in Energy= 4.358155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.973639 -0.157145 0.639254 2 8 0 -3.253426 -0.632202 0.220180 3 8 0 -1.442919 1.195543 0.583495 4 6 0 3.022441 0.264436 0.562983 5 6 0 2.140326 1.193096 0.123303 6 6 0 0.884809 0.815135 -0.515898 7 6 0 1.559796 -1.557630 -0.130693 8 6 0 2.722440 -1.145714 0.428506 9 1 0 3.967049 0.542747 1.024811 10 1 0 2.343860 2.259957 0.222687 11 1 0 1.325024 -2.616000 -0.236557 12 1 0 3.463308 -1.857526 0.793082 13 6 0 0.576235 -0.605587 -0.641420 14 6 0 -0.648461 -1.038951 -1.082857 15 1 0 -1.270009 -0.462682 -1.760398 16 6 0 -0.044438 1.768579 -0.841537 17 1 0 0.073207 2.808001 -0.558005 18 1 0 -0.878817 1.598076 -1.512061 19 1 0 -0.911475 -2.089021 -1.096672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427990 0.000000 3 O 1.454145 2.598189 0.000000 4 C 5.014416 6.348856 4.561449 0.000000 5 C 4.360512 5.695055 3.612676 1.354199 0.000000 6 C 3.232712 4.445399 2.602247 2.456975 1.458683 7 C 3.878058 4.913922 4.135979 2.437302 2.822768 8 C 4.803628 6.001505 4.780766 1.447967 2.429411 9 H 5.994187 7.359564 5.467051 1.087670 2.138361 10 H 4.965552 6.300333 3.950045 2.135036 1.090640 11 H 4.206446 5.010616 4.781407 3.437645 3.911960 12 H 5.698715 6.851580 5.782406 2.179457 3.391928 13 C 2.888439 3.925476 2.970095 2.862071 2.503286 14 C 2.345068 2.940951 2.898423 4.228845 3.770171 15 H 2.519281 2.808090 2.876360 4.934767 4.233239 16 C 3.102091 4.145913 2.077218 3.693355 2.456683 17 H 3.796722 4.848407 2.490317 4.052693 2.710181 18 H 2.984559 3.689657 2.207170 4.615649 3.457405 19 H 2.806025 3.056331 3.727433 4.875337 4.644794 6 7 8 9 10 6 C 0.000000 7 C 2.496798 0.000000 8 C 2.848459 1.354297 0.000000 9 H 3.456615 3.397299 2.180718 0.000000 10 H 2.182167 3.913260 3.432824 2.495387 0.000000 11 H 3.470520 1.089253 2.134671 4.306858 5.002388 12 H 3.937664 2.136973 1.090173 2.463486 4.304902 13 C 1.459254 1.461034 2.458186 3.948749 3.475992 14 C 2.471839 2.460090 3.695753 5.314787 4.641252 15 H 2.797290 3.444219 4.604072 6.016232 4.940186 16 C 1.370619 3.760655 4.214466 4.591073 2.660450 17 H 2.152205 4.631552 4.860402 4.774797 2.462864 18 H 2.171569 4.220603 4.925773 5.570624 3.719286 19 H 3.463820 2.706043 4.052324 5.935224 5.590306 11 12 13 14 15 11 H 0.000000 12 H 2.491525 0.000000 13 C 2.183200 3.458372 0.000000 14 C 2.664198 4.593022 1.372061 0.000000 15 H 3.700414 5.556090 2.163596 1.085112 0.000000 16 C 4.633137 5.303291 2.462101 2.881892 2.706447 17 H 5.575855 5.923290 3.451460 3.949090 3.734615 18 H 4.923643 6.009069 2.780525 2.681639 2.112209 19 H 2.453453 4.771109 2.149677 1.082596 1.792779 16 17 18 19 16 C 0.000000 17 H 1.083804 0.000000 18 H 1.083910 1.811213 0.000000 19 H 3.962060 5.024001 3.710565 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 1.983696 -0.169615 -0.602648 2 8 0 3.256205 -0.648518 -0.166153 3 8 0 1.457352 1.185144 -0.556529 4 6 0 -3.011344 0.270625 -0.591563 5 6 0 -2.131500 1.196942 -0.142492 6 6 0 -0.885727 0.815691 0.513598 7 6 0 -1.564550 -1.555369 0.124658 8 6 0 -2.718360 -1.140338 -0.450313 9 1 0 -3.948888 0.551452 -1.066087 10 1 0 -2.329758 2.264337 -0.246699 11 1 0 -1.335109 -2.614375 0.235729 12 1 0 -3.457127 -1.850173 -0.822917 13 6 0 -0.584095 -0.605894 0.646027 14 6 0 0.633195 -1.042853 1.104089 15 1 0 1.248122 -0.467454 1.788377 16 6 0 0.042804 1.766376 0.849194 17 1 0 -0.067306 2.805623 0.562016 18 1 0 0.867846 1.594207 1.530754 19 1 0 0.892091 -2.093858 1.123465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133794 0.6909036 0.5919486 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 337.3409972133 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:\Third Year TS\Exercise 3\Exo TS take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000439 0.000194 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372754860109E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009641 -0.000047937 0.000136903 2 8 -0.000003739 -0.000013149 -0.000047171 3 8 0.000131186 0.000154738 -0.000142723 4 6 0.000007465 -0.000056658 -0.000000135 5 6 -0.000040211 0.000005459 -0.000039148 6 6 0.000089297 -0.000134314 0.000043917 7 6 -0.000046583 0.000022976 -0.000058511 8 6 0.000034482 0.000040554 0.000014598 9 1 -0.000000005 0.000000666 0.000001528 10 1 -0.000001096 -0.000001329 0.000002898 11 1 0.000000817 -0.000000160 0.000002121 12 1 -0.000002740 0.000001044 0.000000908 13 6 0.000125716 0.000074108 0.000071951 14 6 -0.000172432 -0.000047390 0.000040904 15 1 0.000039522 0.000012001 -0.000082193 16 6 -0.000198358 0.000035466 0.000118104 17 1 -0.000005852 -0.000000423 0.000001744 18 1 0.000014552 0.000002725 -0.000024906 19 1 0.000037621 -0.000048376 -0.000040791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198358 RMS 0.000067290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000153615 RMS 0.000047917 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06030 0.00503 0.00761 0.00893 0.01115 Eigenvalues --- 0.01477 0.01653 0.02035 0.02298 0.02311 Eigenvalues --- 0.02599 0.02755 0.02986 0.03053 0.03298 Eigenvalues --- 0.03850 0.06469 0.08000 0.08271 0.09054 Eigenvalues --- 0.10232 0.10837 0.10948 0.11119 0.11248 Eigenvalues --- 0.11805 0.14279 0.14872 0.15120 0.16491 Eigenvalues --- 0.21566 0.24224 0.26039 0.26234 0.26578 Eigenvalues --- 0.26988 0.27190 0.27541 0.28032 0.29535 Eigenvalues --- 0.30556 0.41062 0.41925 0.42816 0.46190 Eigenvalues --- 0.49078 0.63060 0.63423 0.65749 0.70853 Eigenvalues --- 1.21410 Eigenvectors required to have negative eigenvalues: R3 D26 D35 D23 D37 1 -0.71721 -0.26391 0.26237 -0.23254 0.21645 R2 R4 R16 A1 R11 1 0.18976 -0.18782 0.15270 -0.14335 0.13392 RFO step: Lambda0=4.705209809D-07 Lambda=-8.07866897D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161013 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69851 0.00002 0.00000 -0.00026 -0.00026 2.69825 R2 2.74794 0.00007 0.00000 -0.00039 -0.00039 2.74754 R3 3.92537 -0.00015 0.00000 0.00058 0.00058 3.92596 R4 4.17095 0.00002 0.00000 -0.00030 -0.00030 4.17065 R5 2.55907 0.00002 0.00000 -0.00005 -0.00005 2.55901 R6 2.73626 -0.00005 0.00000 0.00007 0.00007 2.73633 R7 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R8 2.75651 -0.00003 0.00000 0.00005 0.00005 2.75657 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.75759 0.00000 0.00000 0.00024 0.00024 2.75783 R11 2.59009 0.00013 0.00000 -0.00015 -0.00015 2.58994 R12 2.55925 0.00002 0.00000 -0.00008 -0.00008 2.55917 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.76095 -0.00004 0.00000 0.00014 0.00014 2.76109 R15 2.06013 0.00000 0.00000 -0.00002 -0.00002 2.06011 R16 2.59282 0.00014 0.00000 -0.00044 -0.00044 2.59237 R17 2.05057 0.00004 0.00000 -0.00008 -0.00008 2.05049 R18 2.04581 0.00004 0.00000 -0.00002 -0.00002 2.04579 R19 2.04809 0.00000 0.00000 -0.00004 -0.00004 2.04805 R20 2.04829 -0.00001 0.00000 0.00001 0.00001 2.04831 A1 2.24632 -0.00001 0.00000 0.00076 0.00076 2.24708 A2 2.12779 0.00005 0.00000 0.00055 0.00055 2.12835 A3 1.87479 0.00005 0.00000 0.00175 0.00175 1.87655 A4 2.09756 -0.00001 0.00000 0.00003 0.00003 2.09759 A5 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A6 2.05846 0.00000 0.00000 -0.00004 -0.00004 2.05842 A7 2.12381 0.00001 0.00000 0.00005 0.00005 2.12386 A8 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A9 2.04207 0.00000 0.00000 -0.00005 -0.00005 2.04202 A10 2.06232 0.00000 0.00000 -0.00008 -0.00008 2.06225 A11 2.10298 -0.00004 0.00000 0.00002 0.00002 2.10300 A12 2.11001 0.00004 0.00000 0.00015 0.00015 2.11016 A13 2.11846 -0.00001 0.00000 0.00000 0.00000 2.11846 A14 2.12242 0.00002 0.00000 0.00006 0.00006 2.12248 A15 2.04213 -0.00001 0.00000 -0.00006 -0.00006 2.04207 A16 2.10880 -0.00001 0.00000 -0.00002 -0.00002 2.10878 A17 2.05333 0.00000 0.00000 -0.00002 -0.00002 2.05331 A18 2.12105 0.00000 0.00000 0.00004 0.00004 2.12110 A19 2.05104 -0.00001 0.00000 -0.00005 -0.00005 2.05098 A20 2.12226 0.00007 0.00000 0.00022 0.00022 2.12248 A21 2.10313 -0.00006 0.00000 -0.00007 -0.00007 2.10305 A22 2.14650 -0.00005 0.00000 0.00017 0.00017 2.14667 A23 2.12624 -0.00003 0.00000 0.00019 0.00019 2.12642 A24 1.94764 0.00003 0.00000 0.00034 0.00034 1.94798 A25 1.67252 0.00007 0.00000 0.00061 0.00061 1.67314 A26 1.72964 -0.00011 0.00000 -0.00049 -0.00049 1.72915 A27 2.13105 0.00004 0.00000 0.00014 0.00014 2.13119 A28 2.16451 -0.00005 0.00000 -0.00014 -0.00014 2.16437 A29 1.97823 0.00000 0.00000 0.00003 0.00003 1.97826 D1 -1.81982 0.00004 0.00000 -0.00208 -0.00208 -1.82190 D2 -1.33206 0.00006 0.00000 -0.00105 -0.00105 -1.33311 D3 -0.99127 0.00008 0.00000 0.00341 0.00341 -0.98785 D4 3.12996 0.00005 0.00000 0.00322 0.00322 3.13318 D5 -0.02043 0.00001 0.00000 0.00001 0.00001 -0.02042 D6 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D7 3.12321 0.00001 0.00000 -0.00001 -0.00001 3.12320 D8 -0.00674 0.00000 0.00000 -0.00003 -0.00003 -0.00677 D9 -0.00466 0.00001 0.00000 -0.00021 -0.00021 -0.00487 D10 3.13777 0.00000 0.00000 -0.00021 -0.00021 3.13756 D11 3.13497 0.00001 0.00000 -0.00019 -0.00019 3.13477 D12 -0.00578 0.00000 0.00000 -0.00019 -0.00019 -0.00598 D13 0.02916 -0.00002 0.00000 0.00042 0.00042 0.02958 D14 3.03739 0.00001 0.00000 0.00122 0.00122 3.03860 D15 -3.12360 -0.00001 0.00000 0.00044 0.00044 -3.12316 D16 -0.11538 0.00002 0.00000 0.00124 0.00124 -0.11414 D17 -0.01351 0.00002 0.00000 -0.00065 -0.00065 -0.01415 D18 3.00392 0.00006 0.00000 0.00023 0.00023 3.00416 D19 -3.02117 0.00000 0.00000 -0.00144 -0.00144 -3.02261 D20 -0.00374 0.00004 0.00000 -0.00056 -0.00056 -0.00430 D21 -1.92684 0.00012 0.00000 0.00022 0.00022 -1.92662 D22 -0.10157 0.00004 0.00000 0.00007 0.00007 -0.10150 D23 2.88327 -0.00002 0.00000 0.00032 0.00032 2.88360 D24 1.07772 0.00014 0.00000 0.00102 0.00102 1.07873 D25 2.90298 0.00006 0.00000 0.00087 0.00087 2.90385 D26 -0.39536 0.00000 0.00000 0.00113 0.00113 -0.39423 D27 3.14132 -0.00002 0.00000 0.00002 0.00002 3.14134 D28 -0.00115 -0.00001 0.00000 0.00003 0.00003 -0.00113 D29 0.02017 -0.00001 0.00000 -0.00005 -0.00005 0.02012 D30 -3.12230 0.00000 0.00000 -0.00005 -0.00005 -3.12235 D31 -0.01046 0.00000 0.00000 0.00048 0.00048 -0.00998 D32 -3.02932 -0.00005 0.00000 -0.00041 -0.00041 -3.02973 D33 -3.13246 0.00001 0.00000 0.00041 0.00041 -3.13205 D34 0.13186 -0.00004 0.00000 -0.00049 -0.00049 0.13138 D35 0.49867 0.00005 0.00000 -0.00256 -0.00256 0.49612 D36 -3.04785 -0.00008 0.00000 -0.00033 -0.00033 -3.04818 D37 -2.77074 0.00010 0.00000 -0.00165 -0.00165 -2.77239 D38 -0.03408 -0.00003 0.00000 0.00058 0.00058 -0.03349 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007972 0.001800 NO RMS Displacement 0.001611 0.001200 NO Predicted change in Energy=-1.686648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.973641 -0.155102 0.641545 2 8 0 -3.252565 -0.633756 0.224399 3 8 0 -1.444541 1.197829 0.581862 4 6 0 3.021956 0.264229 0.563699 5 6 0 2.139819 1.192899 0.124168 6 6 0 0.884611 0.815056 -0.515777 7 6 0 1.560013 -1.557855 -0.131341 8 6 0 2.722387 -1.145966 0.428335 9 1 0 3.966311 0.542507 1.026063 10 1 0 2.343055 2.259752 0.224235 11 1 0 1.325538 -2.616226 -0.237862 12 1 0 3.463389 -1.857751 0.792658 13 6 0 0.576177 -0.605791 -0.641713 14 6 0 -0.647864 -1.039382 -1.084011 15 1 0 -1.270183 -0.462369 -1.760143 16 6 0 -0.044031 1.768588 -0.842541 17 1 0 0.073643 2.808133 -0.559559 18 1 0 -0.878101 1.597802 -1.513387 19 1 0 -0.910661 -2.089488 -1.098427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427854 0.000000 3 O 1.453937 2.598352 0.000000 4 C 5.013770 6.347528 4.563062 0.000000 5 C 4.359511 5.694253 3.613467 1.354172 0.000000 6 C 3.232678 4.445576 2.603129 2.457015 1.458712 7 C 3.879662 4.913392 4.138816 2.437283 2.822784 8 C 4.804159 6.000333 4.783329 1.448004 2.429443 9 H 5.993124 7.357882 5.468463 1.087670 2.138340 10 H 4.963822 6.299472 3.949869 2.135007 1.090639 11 H 4.208928 5.010280 4.784591 3.437639 3.911976 12 H 5.699398 6.850191 5.785221 2.179469 3.391929 13 C 2.889886 3.925583 2.972118 2.862130 2.503365 14 C 2.348868 2.942947 2.900852 4.228703 3.770139 15 H 2.521383 2.810271 2.876047 4.934637 4.233042 16 C 3.102659 4.147808 2.077527 3.693357 2.456653 17 H 3.796681 4.850242 2.490142 4.052864 2.710266 18 H 2.986070 3.692943 2.207012 4.615533 3.457365 19 H 2.810565 3.058356 3.730262 4.875256 4.644807 6 7 8 9 10 6 C 0.000000 7 C 2.496931 0.000000 8 C 2.848574 1.354254 0.000000 9 H 3.456649 3.397260 2.180727 0.000000 10 H 2.182160 3.913274 3.432851 2.495359 0.000000 11 H 3.470642 1.089255 2.134636 4.306830 5.002404 12 H 3.937765 2.136949 1.090162 2.463462 4.304891 13 C 1.459383 1.461108 2.458252 3.948806 3.476070 14 C 2.471904 2.459901 3.695556 5.314639 4.641270 15 H 2.797034 3.444284 4.604058 6.016110 4.939958 16 C 1.370538 3.760849 4.214596 4.591056 2.660344 17 H 2.152195 4.631902 4.860728 4.774947 2.462780 18 H 2.171422 4.220500 4.925653 5.570528 3.719322 19 H 3.463937 2.705941 4.052193 5.935125 5.590348 11 12 13 14 15 11 H 0.000000 12 H 2.491518 0.000000 13 C 2.183228 3.458441 0.000000 14 C 2.663967 4.592822 1.371825 0.000000 15 H 3.700569 5.556130 2.163447 1.085071 0.000000 16 C 4.633353 5.303414 2.462249 2.882294 2.706032 17 H 5.576236 5.923626 3.451691 3.949556 3.734093 18 H 4.923518 6.008929 2.780390 2.681812 2.111616 19 H 2.453286 4.770976 2.149565 1.082586 1.792942 16 17 18 19 16 C 0.000000 17 H 1.083780 0.000000 18 H 1.083917 1.811216 0.000000 19 H 3.962484 5.024532 3.710709 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 1.983893 -0.168621 -0.603476 2 8 0 3.255152 -0.651637 -0.168318 3 8 0 1.459617 1.186584 -0.553588 4 6 0 -3.010530 0.271296 -0.593222 5 6 0 -2.130524 1.197257 -0.143814 6 6 0 -0.885539 0.815607 0.513602 7 6 0 -1.565510 -1.555312 0.124951 8 6 0 -2.718602 -1.139830 -0.451032 9 1 0 -3.947474 0.552477 -1.068720 10 1 0 -2.328013 2.264723 -0.248733 11 1 0 -1.336837 -2.614411 0.236724 12 1 0 -3.457598 -1.849330 -0.823790 13 6 0 -0.584666 -0.606227 0.646505 14 6 0 0.631565 -1.043904 1.105989 15 1 0 1.247171 -0.468045 1.789213 16 6 0 0.042575 1.766007 0.850826 17 1 0 -0.067030 2.805437 0.564207 18 1 0 0.866903 1.593198 1.533098 19 1 0 0.889822 -2.095044 1.126027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112420 0.6908380 0.5919176 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 337.3132846246 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:\Third Year TS\Exercise 3\Exo TS take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 0.000091 0.000153 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774763343E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008100 0.000017651 0.000035858 2 8 0.000008700 -0.000003996 -0.000016884 3 8 0.000004652 -0.000003191 0.000003810 4 6 0.000000772 -0.000002377 0.000000536 5 6 -0.000002355 0.000001322 -0.000000288 6 6 0.000002652 0.000002230 -0.000001712 7 6 -0.000004569 -0.000000118 -0.000003501 8 6 0.000003403 0.000002204 0.000001303 9 1 0.000000222 0.000000117 -0.000000296 10 1 0.000000326 -0.000000068 -0.000000378 11 1 0.000000267 -0.000000125 0.000000097 12 1 -0.000000171 -0.000000054 0.000000075 13 6 0.000023646 0.000008283 0.000006138 14 6 -0.000042474 -0.000013138 0.000002771 15 1 0.000008036 -0.000000446 -0.000015862 16 6 -0.000001292 -0.000002453 0.000000446 17 1 -0.000004066 -0.000000396 0.000000747 18 1 0.000002658 0.000002995 -0.000004637 19 1 0.000007695 -0.000008440 -0.000008223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042474 RMS 0.000009727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000037696 RMS 0.000010140 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06188 0.00705 0.00819 0.00897 0.01117 Eigenvalues --- 0.01502 0.01672 0.02032 0.02298 0.02316 Eigenvalues --- 0.02689 0.02742 0.02990 0.03042 0.03269 Eigenvalues --- 0.03838 0.06459 0.08001 0.08245 0.09048 Eigenvalues --- 0.10233 0.10835 0.10948 0.11118 0.11241 Eigenvalues --- 0.11789 0.14262 0.14872 0.15121 0.16483 Eigenvalues --- 0.21471 0.24223 0.26032 0.26234 0.26570 Eigenvalues --- 0.26989 0.27190 0.27538 0.28032 0.29492 Eigenvalues --- 0.30454 0.41052 0.41921 0.42816 0.46190 Eigenvalues --- 0.49076 0.63060 0.63420 0.65724 0.70850 Eigenvalues --- 1.21270 Eigenvectors required to have negative eigenvalues: R3 D35 D26 D23 D37 1 -0.70810 0.26843 -0.26344 -0.23552 0.22423 R2 R4 R16 A1 R11 1 0.19238 -0.18368 0.15254 -0.14649 0.13533 RFO step: Lambda0=8.275125411D-10 Lambda=-3.70109394D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014248 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69825 0.00000 0.00000 0.00003 0.00003 2.69828 R2 2.74754 -0.00001 0.00000 0.00001 0.00001 2.74755 R3 3.92596 0.00000 0.00000 0.00002 0.00002 3.92598 R4 4.17065 0.00001 0.00000 0.00027 0.00027 4.17092 R5 2.55901 0.00000 0.00000 0.00000 0.00000 2.55902 R6 2.73633 0.00000 0.00000 -0.00001 -0.00001 2.73633 R7 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75656 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.75783 0.00002 0.00000 -0.00001 -0.00001 2.75783 R11 2.58994 0.00000 0.00000 0.00000 0.00000 2.58994 R12 2.55917 0.00000 0.00000 0.00001 0.00001 2.55918 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.76109 0.00000 0.00000 -0.00001 -0.00001 2.76109 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.59237 0.00004 0.00000 0.00005 0.00005 2.59242 R17 2.05049 0.00001 0.00000 0.00001 0.00001 2.05049 R18 2.04579 0.00001 0.00000 0.00001 0.00001 2.04580 R19 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R20 2.04831 -0.00001 0.00000 0.00000 0.00000 2.04830 A1 2.24708 0.00000 0.00000 -0.00009 -0.00009 2.24698 A2 2.12835 0.00001 0.00000 -0.00007 -0.00007 2.12828 A3 1.87655 0.00001 0.00000 -0.00011 -0.00011 1.87643 A4 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A5 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A6 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A7 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A8 2.11725 0.00000 0.00000 0.00000 0.00000 2.11724 A9 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.10300 -0.00001 0.00000 -0.00001 -0.00001 2.10299 A12 2.11016 0.00001 0.00000 0.00001 0.00001 2.11017 A13 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A14 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A15 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.05098 -0.00001 0.00000 0.00000 0.00000 2.05098 A20 2.12248 0.00002 0.00000 0.00002 0.00002 2.12250 A21 2.10305 -0.00001 0.00000 -0.00002 -0.00002 2.10304 A22 2.14667 -0.00001 0.00000 -0.00004 -0.00004 2.14664 A23 2.12642 -0.00001 0.00000 -0.00004 -0.00004 2.12638 A24 1.94798 0.00001 0.00000 -0.00001 -0.00001 1.94796 A25 1.67314 0.00002 0.00000 -0.00004 -0.00004 1.67310 A26 1.72915 -0.00003 0.00000 -0.00010 -0.00010 1.72905 A27 2.13119 0.00001 0.00000 0.00001 0.00001 2.13119 A28 2.16437 -0.00001 0.00000 0.00001 0.00001 2.16438 A29 1.97826 0.00000 0.00000 -0.00001 -0.00001 1.97825 D1 -1.82190 0.00002 0.00000 0.00065 0.00065 -1.82124 D2 -1.33311 0.00002 0.00000 0.00057 0.00057 -1.33254 D3 -0.98785 0.00002 0.00000 -0.00018 -0.00018 -0.98803 D4 3.13318 0.00001 0.00000 -0.00015 -0.00015 3.13303 D5 -0.02042 0.00000 0.00000 -0.00003 -0.00003 -0.02045 D6 3.13280 0.00000 0.00000 -0.00003 -0.00003 3.13278 D7 3.12320 0.00000 0.00000 -0.00003 -0.00003 3.12318 D8 -0.00677 0.00000 0.00000 -0.00002 -0.00002 -0.00678 D9 -0.00487 0.00000 0.00000 -0.00001 -0.00001 -0.00488 D10 3.13756 0.00000 0.00000 -0.00001 -0.00001 3.13755 D11 3.13477 0.00000 0.00000 -0.00002 -0.00002 3.13476 D12 -0.00598 0.00000 0.00000 -0.00001 -0.00001 -0.00599 D13 0.02958 -0.00001 0.00000 0.00006 0.00006 0.02964 D14 3.03860 0.00000 0.00000 0.00005 0.00005 3.03866 D15 -3.12316 0.00000 0.00000 0.00005 0.00005 -3.12311 D16 -0.11414 0.00000 0.00000 0.00005 0.00005 -0.11409 D17 -0.01415 0.00001 0.00000 -0.00004 -0.00004 -0.01420 D18 3.00416 0.00001 0.00000 -0.00002 -0.00002 3.00414 D19 -3.02261 0.00000 0.00000 -0.00003 -0.00003 -3.02265 D20 -0.00430 0.00001 0.00000 -0.00001 -0.00001 -0.00431 D21 -1.92662 0.00003 0.00000 0.00008 0.00008 -1.92655 D22 -0.10150 0.00001 0.00000 -0.00007 -0.00007 -0.10157 D23 2.88360 0.00000 0.00000 -0.00006 -0.00006 2.88354 D24 1.07873 0.00003 0.00000 0.00007 0.00007 1.07880 D25 2.90385 0.00001 0.00000 -0.00007 -0.00007 2.90378 D26 -0.39423 0.00001 0.00000 -0.00007 -0.00007 -0.39430 D27 3.14134 -0.00001 0.00000 0.00002 0.00002 3.14136 D28 -0.00113 0.00000 0.00000 0.00001 0.00001 -0.00111 D29 0.02012 0.00000 0.00000 0.00003 0.00003 0.02014 D30 -3.12235 0.00000 0.00000 0.00002 0.00002 -3.12233 D31 -0.00998 0.00000 0.00000 0.00000 0.00000 -0.00998 D32 -3.02973 -0.00001 0.00000 -0.00002 -0.00002 -3.02975 D33 -3.13205 0.00000 0.00000 0.00001 0.00001 -3.13205 D34 0.13138 -0.00001 0.00000 -0.00001 -0.00001 0.13137 D35 0.49612 0.00001 0.00000 0.00021 0.00021 0.49632 D36 -3.04818 -0.00001 0.00000 -0.00009 -0.00009 -3.04826 D37 -2.77239 0.00002 0.00000 0.00023 0.00023 -2.77216 D38 -0.03349 -0.00001 0.00000 -0.00007 -0.00007 -0.03356 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.809166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4539 -DE/DX = 0.0 ! ! R3 R(3,16) 2.0775 -DE/DX = 0.0 ! ! R4 R(3,18) 2.207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R6 R(4,8) 1.448 -DE/DX = 0.0 ! ! R7 R(4,9) 1.0877 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4587 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0906 -DE/DX = 0.0 ! ! R10 R(6,13) 1.4594 -DE/DX = 0.0 ! ! R11 R(6,16) 1.3705 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3543 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0893 -DE/DX = 0.0 ! ! R14 R(7,13) 1.4611 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3718 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R18 R(14,19) 1.0826 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0838 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0839 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.748 -DE/DX = 0.0 ! ! A2 A(1,3,16) 121.9452 -DE/DX = 0.0 ! ! A3 A(1,3,18) 107.5181 -DE/DX = 0.0 ! ! A4 A(5,4,8) 120.1832 -DE/DX = 0.0 ! ! A5 A(5,4,9) 121.8777 -DE/DX = 0.0 ! ! A6 A(8,4,9) 117.939 -DE/DX = 0.0 ! ! A7 A(4,5,6) 121.6884 -DE/DX = 0.0 ! ! A8 A(4,5,10) 121.3093 -DE/DX = 0.0 ! ! A9 A(6,5,10) 116.9991 -DE/DX = 0.0 ! ! A10 A(5,6,13) 118.1579 -DE/DX = 0.0 ! ! A11 A(5,6,16) 120.4928 -DE/DX = 0.0 ! ! A12 A(13,6,16) 120.9031 -DE/DX = 0.0 ! ! A13 A(8,7,11) 121.3791 -DE/DX = 0.0 ! ! A14 A(8,7,13) 121.6091 -DE/DX = 0.0 ! ! A15 A(11,7,13) 117.0021 -DE/DX = 0.0 ! ! A16 A(4,8,7) 120.8244 -DE/DX = 0.0 ! ! A17 A(4,8,12) 117.6458 -DE/DX = 0.0 ! ! A18 A(7,8,12) 121.5298 -DE/DX = 0.0 ! ! A19 A(6,13,7) 117.5127 -DE/DX = 0.0 ! ! A20 A(6,13,14) 121.6092 -DE/DX = 0.0 ! ! A21 A(7,13,14) 120.4961 -DE/DX = 0.0 ! ! A22 A(13,14,15) 122.9953 -DE/DX = 0.0 ! ! A23 A(13,14,19) 121.8352 -DE/DX = 0.0 ! ! A24 A(15,14,19) 111.6108 -DE/DX = 0.0 ! ! A25 A(3,16,6) 95.8637 -DE/DX = 0.0 ! ! A26 A(3,16,17) 99.0729 -DE/DX = 0.0 ! ! A27 A(6,16,17) 122.108 -DE/DX = 0.0 ! ! A28 A(6,16,18) 124.0094 -DE/DX = 0.0 ! ! A29 A(17,16,18) 113.3461 -DE/DX = 0.0 ! ! D1 D(2,1,3,16) -104.387 -DE/DX = 0.0 ! ! D2 D(2,1,3,18) -76.3815 -DE/DX = 0.0 ! ! D3 D(1,3,16,6) -56.5999 -DE/DX = 0.0 ! ! D4 D(1,3,16,17) 179.5183 -DE/DX = 0.0 ! ! D5 D(8,4,5,6) -1.1697 -DE/DX = 0.0 ! ! D6 D(8,4,5,10) 179.4964 -DE/DX = 0.0 ! ! D7 D(9,4,5,6) 178.9462 -DE/DX = 0.0 ! ! D8 D(9,4,5,10) -0.3877 -DE/DX = 0.0 ! ! D9 D(5,4,8,7) -0.2792 -DE/DX = 0.0 ! ! D10 D(5,4,8,12) 179.7689 -DE/DX = 0.0 ! ! D11 D(9,4,8,7) 179.6094 -DE/DX = 0.0 ! ! D12 D(9,4,8,12) -0.3425 -DE/DX = 0.0 ! ! D13 D(4,5,6,13) 1.6947 -DE/DX = 0.0 ! ! D14 D(4,5,6,16) 174.0992 -DE/DX = 0.0 ! ! D15 D(10,5,6,13) -178.944 -DE/DX = 0.0 ! ! D16 D(10,5,6,16) -6.5395 -DE/DX = 0.0 ! ! D17 D(5,6,13,7) -0.811 -DE/DX = 0.0 ! ! D18 D(5,6,13,14) 172.1256 -DE/DX = 0.0 ! ! D19 D(16,6,13,7) -173.1829 -DE/DX = 0.0 ! ! D20 D(16,6,13,14) -0.2463 -DE/DX = 0.0 ! ! D21 D(5,6,16,3) -110.3872 -DE/DX = 0.0 ! ! D22 D(5,6,16,17) -5.8157 -DE/DX = 0.0 ! ! D23 D(5,6,16,18) 165.2179 -DE/DX = 0.0 ! ! D24 D(13,6,16,3) 61.807 -DE/DX = 0.0 ! ! D25 D(13,6,16,17) 166.3785 -DE/DX = 0.0 ! ! D26 D(13,6,16,18) -22.5879 -DE/DX = 0.0 ! ! D27 D(11,7,8,4) 179.9855 -DE/DX = 0.0 ! ! D28 D(11,7,8,12) -0.0646 -DE/DX = 0.0 ! ! D29 D(13,7,8,4) 1.1525 -DE/DX = 0.0 ! ! D30 D(13,7,8,12) -178.8975 -DE/DX = 0.0 ! ! D31 D(8,7,13,6) -0.5716 -DE/DX = 0.0 ! ! D32 D(8,7,13,14) -173.5907 -DE/DX = 0.0 ! ! D33 D(11,7,13,6) -179.4534 -DE/DX = 0.0 ! ! D34 D(11,7,13,14) 7.5275 -DE/DX = 0.0 ! ! D35 D(6,13,14,15) 28.4253 -DE/DX = 0.0 ! ! D36 D(6,13,14,19) -174.6476 -DE/DX = 0.0 ! ! D37 D(7,13,14,15) -158.8462 -DE/DX = 0.0 ! ! D38 D(7,13,14,19) -1.9191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.973641 -0.155102 0.641545 2 8 0 -3.252565 -0.633756 0.224399 3 8 0 -1.444541 1.197829 0.581862 4 6 0 3.021956 0.264229 0.563699 5 6 0 2.139819 1.192899 0.124168 6 6 0 0.884611 0.815056 -0.515777 7 6 0 1.560013 -1.557855 -0.131341 8 6 0 2.722387 -1.145966 0.428335 9 1 0 3.966311 0.542507 1.026063 10 1 0 2.343055 2.259752 0.224235 11 1 0 1.325538 -2.616226 -0.237862 12 1 0 3.463389 -1.857751 0.792658 13 6 0 0.576177 -0.605791 -0.641713 14 6 0 -0.647864 -1.039382 -1.084011 15 1 0 -1.270183 -0.462369 -1.760143 16 6 0 -0.044031 1.768588 -0.842541 17 1 0 0.073643 2.808133 -0.559559 18 1 0 -0.878101 1.597802 -1.513387 19 1 0 -0.910661 -2.089488 -1.098427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427854 0.000000 3 O 1.453937 2.598352 0.000000 4 C 5.013770 6.347528 4.563062 0.000000 5 C 4.359511 5.694253 3.613467 1.354172 0.000000 6 C 3.232678 4.445576 2.603129 2.457015 1.458712 7 C 3.879662 4.913392 4.138816 2.437283 2.822784 8 C 4.804159 6.000333 4.783329 1.448004 2.429443 9 H 5.993124 7.357882 5.468463 1.087670 2.138340 10 H 4.963822 6.299472 3.949869 2.135007 1.090639 11 H 4.208928 5.010280 4.784591 3.437639 3.911976 12 H 5.699398 6.850191 5.785221 2.179469 3.391929 13 C 2.889886 3.925583 2.972118 2.862130 2.503365 14 C 2.348868 2.942947 2.900852 4.228703 3.770139 15 H 2.521383 2.810271 2.876047 4.934637 4.233042 16 C 3.102659 4.147808 2.077527 3.693357 2.456653 17 H 3.796681 4.850242 2.490142 4.052864 2.710266 18 H 2.986070 3.692943 2.207012 4.615533 3.457365 19 H 2.810565 3.058356 3.730262 4.875256 4.644807 6 7 8 9 10 6 C 0.000000 7 C 2.496931 0.000000 8 C 2.848574 1.354254 0.000000 9 H 3.456649 3.397260 2.180727 0.000000 10 H 2.182160 3.913274 3.432851 2.495359 0.000000 11 H 3.470642 1.089255 2.134636 4.306830 5.002404 12 H 3.937765 2.136949 1.090162 2.463462 4.304891 13 C 1.459383 1.461108 2.458252 3.948806 3.476070 14 C 2.471904 2.459901 3.695556 5.314639 4.641270 15 H 2.797034 3.444284 4.604058 6.016110 4.939958 16 C 1.370538 3.760849 4.214596 4.591056 2.660344 17 H 2.152195 4.631902 4.860728 4.774947 2.462780 18 H 2.171422 4.220500 4.925653 5.570528 3.719322 19 H 3.463937 2.705941 4.052193 5.935125 5.590348 11 12 13 14 15 11 H 0.000000 12 H 2.491518 0.000000 13 C 2.183228 3.458441 0.000000 14 C 2.663967 4.592822 1.371825 0.000000 15 H 3.700569 5.556130 2.163447 1.085071 0.000000 16 C 4.633353 5.303414 2.462249 2.882294 2.706032 17 H 5.576236 5.923626 3.451691 3.949556 3.734093 18 H 4.923518 6.008929 2.780390 2.681812 2.111616 19 H 2.453286 4.770976 2.149565 1.082586 1.792942 16 17 18 19 16 C 0.000000 17 H 1.083780 0.000000 18 H 1.083917 1.811216 0.000000 19 H 3.962484 5.024532 3.710709 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 1.983893 -0.168621 -0.603476 2 8 0 3.255152 -0.651637 -0.168318 3 8 0 1.459617 1.186584 -0.553588 4 6 0 -3.010530 0.271296 -0.593222 5 6 0 -2.130524 1.197257 -0.143814 6 6 0 -0.885539 0.815607 0.513602 7 6 0 -1.565510 -1.555312 0.124951 8 6 0 -2.718602 -1.139830 -0.451032 9 1 0 -3.947474 0.552477 -1.068720 10 1 0 -2.328013 2.264723 -0.248733 11 1 0 -1.336837 -2.614411 0.236724 12 1 0 -3.457598 -1.849330 -0.823790 13 6 0 -0.584666 -0.606227 0.646505 14 6 0 0.631565 -1.043904 1.105989 15 1 0 1.247171 -0.468045 1.789213 16 6 0 0.042575 1.766007 0.850826 17 1 0 -0.067030 2.805437 0.564207 18 1 0 0.866903 1.593198 1.533098 19 1 0 0.889822 -2.095044 1.126027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112420 0.6908380 0.5919176 ********************************************************************** 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 -- -1.16873 -1.10169 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40143 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02281 0.03063 0.04075 Alpha virt. eigenvalues -- 0.08867 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.801854 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.633143 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.638824 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221130 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142540 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 4.259782 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.055112 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856676 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858725 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.795500 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821432 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.089174 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852241 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852399 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 H 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 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 S 1.198146 2 O -0.633143 3 O -0.638824 4 C -0.221130 5 C -0.069793 6 C -0.142540 7 C -0.259782 8 C -0.055112 9 H 0.154486 10 H 0.143324 11 H 0.160587 12 H 0.141275 13 C 0.204500 14 C -0.543441 15 H 0.178568 16 C -0.089174 17 H 0.147759 18 H 0.147601 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198146 2 O -0.633143 3 O -0.638824 4 C -0.066644 5 C 0.073530 6 C -0.142540 7 C -0.099195 8 C 0.086163 13 C 0.204500 14 C -0.188178 16 C 0.206185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5587 Z= -0.3783 Tot= 2.9004 N-N= 3.373132846246D+02 E-N=-6.031431407583D+02 KE=-3.430471939517D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|CAB14|14-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|S,-1.9736406878,-0.1551024124,0.6 415451217|O,-3.2525650343,-0.6337555087,0.2243990744|O,-1.4445414148,1 .1978293435,0.581862271|C,3.02195594,0.264229496,0.5636987969|C,2.1398 185857,1.1928994902,0.1241678682|C,0.8846111366,0.8150562424,-0.515776 7233|C,1.5600130476,-1.5578547015,-0.1313413869|C,2.7223866883,-1.1459 657983,0.4283350237|H,3.9663111011,0.5425074938,1.026062509|H,2.343054 7726,2.2597523608,0.2242354739|H,1.3255384665,-2.6162263889,-0.2378624 235|H,3.4633890369,-1.8577505357,0.792657704|C,0.5761773073,-0.6057914 244,-0.6417125544|C,-0.6478635411,-1.0393820192,-1.0840110543|H,-1.270 182536,-0.4623685986,-1.7601428351|C,-0.044031116,1.7685884897,-0.8425 408096|H,0.0736430627,2.8081331734,-0.5595593284|H,-0.8781009467,1.597 8023005,-1.5133871522|H,-0.9106608687,-2.0894880025,-1.0984265754||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=5.249e-009|RMSF=9.7 27e-006|Dipole=1.1125927,0.2155524,0.1335653|PG=C01 [X(C8H8O2S1)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 17:16:10 2016. 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:\Third Year TS\Exercise 3\Exo TS take 6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-1.9736406878,-0.1551024124,0.6415451217 O,0,-3.2525650343,-0.6337555087,0.2243990744 O,0,-1.4445414148,1.1978293435,0.581862271 C,0,3.02195594,0.264229496,0.5636987969 C,0,2.1398185857,1.1928994902,0.1241678682 C,0,0.8846111366,0.8150562424,-0.5157767233 C,0,1.5600130476,-1.5578547015,-0.1313413869 C,0,2.7223866883,-1.1459657983,0.4283350237 H,0,3.9663111011,0.5425074938,1.026062509 H,0,2.3430547726,2.2597523608,0.2242354739 H,0,1.3255384665,-2.6162263889,-0.2378624235 H,0,3.4633890369,-1.8577505357,0.792657704 C,0,0.5761773073,-0.6057914244,-0.6417125544 C,0,-0.6478635411,-1.0393820192,-1.0840110543 H,0,-1.270182536,-0.4623685986,-1.7601428351 C,0,-0.044031116,1.7685884897,-0.8425408096 H,0,0.0736430627,2.8081331734,-0.5595593284 H,0,-0.8781009467,1.5978023005,-1.5133871522 H,0,-0.9106608687,-2.0894880025,-1.0984265754 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4539 calculate D2E/DX2 analytically ! ! R3 R(3,16) 2.0775 calculate D2E/DX2 analytically ! ! R4 R(3,18) 2.207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3542 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.448 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.0877 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.4594 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.3705 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.4611 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3718 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0838 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.748 calculate D2E/DX2 analytically ! ! A2 A(1,3,16) 121.9452 calculate D2E/DX2 analytically ! ! A3 A(1,3,18) 107.5181 calculate D2E/DX2 analytically ! ! A4 A(5,4,8) 120.1832 calculate D2E/DX2 analytically ! ! A5 A(5,4,9) 121.8777 calculate D2E/DX2 analytically ! ! A6 A(8,4,9) 117.939 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.6884 calculate D2E/DX2 analytically ! ! A8 A(4,5,10) 121.3093 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 116.9991 calculate D2E/DX2 analytically ! ! A10 A(5,6,13) 118.1579 calculate D2E/DX2 analytically ! ! A11 A(5,6,16) 120.4928 calculate D2E/DX2 analytically ! ! A12 A(13,6,16) 120.9031 calculate D2E/DX2 analytically ! ! A13 A(8,7,11) 121.3791 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 121.6091 calculate D2E/DX2 analytically ! ! A15 A(11,7,13) 117.0021 calculate D2E/DX2 analytically ! ! A16 A(4,8,7) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(4,8,12) 117.6458 calculate D2E/DX2 analytically ! ! A18 A(7,8,12) 121.5298 calculate D2E/DX2 analytically ! ! A19 A(6,13,7) 117.5127 calculate D2E/DX2 analytically ! ! A20 A(6,13,14) 121.6092 calculate D2E/DX2 analytically ! ! A21 A(7,13,14) 120.4961 calculate D2E/DX2 analytically ! ! A22 A(13,14,15) 122.9953 calculate D2E/DX2 analytically ! ! A23 A(13,14,19) 121.8352 calculate D2E/DX2 analytically ! ! A24 A(15,14,19) 111.6108 calculate D2E/DX2 analytically ! ! A25 A(3,16,6) 95.8637 calculate D2E/DX2 analytically ! ! A26 A(3,16,17) 99.0729 calculate D2E/DX2 analytically ! ! A27 A(6,16,17) 122.108 calculate D2E/DX2 analytically ! ! A28 A(6,16,18) 124.0094 calculate D2E/DX2 analytically ! ! A29 A(17,16,18) 113.3461 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,16) -104.387 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,18) -76.3815 calculate D2E/DX2 analytically ! ! D3 D(1,3,16,6) -56.5999 calculate D2E/DX2 analytically ! ! D4 D(1,3,16,17) 179.5183 calculate D2E/DX2 analytically ! ! D5 D(8,4,5,6) -1.1697 calculate D2E/DX2 analytically ! ! D6 D(8,4,5,10) 179.4964 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,6) 178.9462 calculate D2E/DX2 analytically ! ! D8 D(9,4,5,10) -0.3877 calculate D2E/DX2 analytically ! ! D9 D(5,4,8,7) -0.2792 calculate D2E/DX2 analytically ! ! D10 D(5,4,8,12) 179.7689 calculate D2E/DX2 analytically ! ! D11 D(9,4,8,7) 179.6094 calculate D2E/DX2 analytically ! ! D12 D(9,4,8,12) -0.3425 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,13) 1.6947 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,16) 174.0992 calculate D2E/DX2 analytically ! ! D15 D(10,5,6,13) -178.944 calculate D2E/DX2 analytically ! ! D16 D(10,5,6,16) -6.5395 calculate D2E/DX2 analytically ! ! D17 D(5,6,13,7) -0.811 calculate D2E/DX2 analytically ! ! D18 D(5,6,13,14) 172.1256 calculate D2E/DX2 analytically ! ! D19 D(16,6,13,7) -173.1829 calculate D2E/DX2 analytically ! ! D20 D(16,6,13,14) -0.2463 calculate D2E/DX2 analytically ! ! D21 D(5,6,16,3) -110.3872 calculate D2E/DX2 analytically ! ! D22 D(5,6,16,17) -5.8157 calculate D2E/DX2 analytically ! ! D23 D(5,6,16,18) 165.2179 calculate D2E/DX2 analytically ! ! D24 D(13,6,16,3) 61.807 calculate D2E/DX2 analytically ! ! D25 D(13,6,16,17) 166.3785 calculate D2E/DX2 analytically ! ! D26 D(13,6,16,18) -22.5879 calculate D2E/DX2 analytically ! ! D27 D(11,7,8,4) 179.9855 calculate D2E/DX2 analytically ! ! D28 D(11,7,8,12) -0.0646 calculate D2E/DX2 analytically ! ! D29 D(13,7,8,4) 1.1525 calculate D2E/DX2 analytically ! ! D30 D(13,7,8,12) -178.8975 calculate D2E/DX2 analytically ! ! D31 D(8,7,13,6) -0.5716 calculate D2E/DX2 analytically ! ! D32 D(8,7,13,14) -173.5907 calculate D2E/DX2 analytically ! ! D33 D(11,7,13,6) -179.4534 calculate D2E/DX2 analytically ! ! D34 D(11,7,13,14) 7.5275 calculate D2E/DX2 analytically ! ! D35 D(6,13,14,15) 28.4253 calculate D2E/DX2 analytically ! ! D36 D(6,13,14,19) -174.6476 calculate D2E/DX2 analytically ! ! D37 D(7,13,14,15) -158.8462 calculate D2E/DX2 analytically ! ! D38 D(7,13,14,19) -1.9191 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 -1.973641 -0.155102 0.641545 2 8 0 -3.252565 -0.633756 0.224399 3 8 0 -1.444541 1.197829 0.581862 4 6 0 3.021956 0.264229 0.563699 5 6 0 2.139819 1.192899 0.124168 6 6 0 0.884611 0.815056 -0.515777 7 6 0 1.560013 -1.557855 -0.131341 8 6 0 2.722387 -1.145966 0.428335 9 1 0 3.966311 0.542507 1.026063 10 1 0 2.343055 2.259752 0.224235 11 1 0 1.325538 -2.616226 -0.237862 12 1 0 3.463389 -1.857751 0.792658 13 6 0 0.576177 -0.605791 -0.641713 14 6 0 -0.647864 -1.039382 -1.084011 15 1 0 -1.270183 -0.462369 -1.760143 16 6 0 -0.044031 1.768588 -0.842541 17 1 0 0.073643 2.808133 -0.559559 18 1 0 -0.878101 1.597802 -1.513387 19 1 0 -0.910661 -2.089488 -1.098427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427854 0.000000 3 O 1.453937 2.598352 0.000000 4 C 5.013770 6.347528 4.563062 0.000000 5 C 4.359511 5.694253 3.613467 1.354172 0.000000 6 C 3.232678 4.445576 2.603129 2.457015 1.458712 7 C 3.879662 4.913392 4.138816 2.437283 2.822784 8 C 4.804159 6.000333 4.783329 1.448004 2.429443 9 H 5.993124 7.357882 5.468463 1.087670 2.138340 10 H 4.963822 6.299472 3.949869 2.135007 1.090639 11 H 4.208928 5.010280 4.784591 3.437639 3.911976 12 H 5.699398 6.850191 5.785221 2.179469 3.391929 13 C 2.889886 3.925583 2.972118 2.862130 2.503365 14 C 2.348868 2.942947 2.900852 4.228703 3.770139 15 H 2.521383 2.810271 2.876047 4.934637 4.233042 16 C 3.102659 4.147808 2.077527 3.693357 2.456653 17 H 3.796681 4.850242 2.490142 4.052864 2.710266 18 H 2.986070 3.692943 2.207012 4.615533 3.457365 19 H 2.810565 3.058356 3.730262 4.875256 4.644807 6 7 8 9 10 6 C 0.000000 7 C 2.496931 0.000000 8 C 2.848574 1.354254 0.000000 9 H 3.456649 3.397260 2.180727 0.000000 10 H 2.182160 3.913274 3.432851 2.495359 0.000000 11 H 3.470642 1.089255 2.134636 4.306830 5.002404 12 H 3.937765 2.136949 1.090162 2.463462 4.304891 13 C 1.459383 1.461108 2.458252 3.948806 3.476070 14 C 2.471904 2.459901 3.695556 5.314639 4.641270 15 H 2.797034 3.444284 4.604058 6.016110 4.939958 16 C 1.370538 3.760849 4.214596 4.591056 2.660344 17 H 2.152195 4.631902 4.860728 4.774947 2.462780 18 H 2.171422 4.220500 4.925653 5.570528 3.719322 19 H 3.463937 2.705941 4.052193 5.935125 5.590348 11 12 13 14 15 11 H 0.000000 12 H 2.491518 0.000000 13 C 2.183228 3.458441 0.000000 14 C 2.663967 4.592822 1.371825 0.000000 15 H 3.700569 5.556130 2.163447 1.085071 0.000000 16 C 4.633353 5.303414 2.462249 2.882294 2.706032 17 H 5.576236 5.923626 3.451691 3.949556 3.734093 18 H 4.923518 6.008929 2.780390 2.681812 2.111616 19 H 2.453286 4.770976 2.149565 1.082586 1.792942 16 17 18 19 16 C 0.000000 17 H 1.083780 0.000000 18 H 1.083917 1.811216 0.000000 19 H 3.962484 5.024532 3.710709 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 1.983893 -0.168621 -0.603476 2 8 0 3.255152 -0.651637 -0.168318 3 8 0 1.459617 1.186584 -0.553588 4 6 0 -3.010530 0.271296 -0.593222 5 6 0 -2.130524 1.197257 -0.143814 6 6 0 -0.885539 0.815607 0.513602 7 6 0 -1.565510 -1.555312 0.124951 8 6 0 -2.718602 -1.139830 -0.451032 9 1 0 -3.947474 0.552477 -1.068720 10 1 0 -2.328013 2.264723 -0.248733 11 1 0 -1.336837 -2.614411 0.236724 12 1 0 -3.457598 -1.849330 -0.823790 13 6 0 -0.584666 -0.606227 0.646505 14 6 0 0.631565 -1.043904 1.105989 15 1 0 1.247171 -0.468045 1.789213 16 6 0 0.042575 1.766007 0.850826 17 1 0 -0.067030 2.805437 0.564207 18 1 0 0.866903 1.593198 1.533098 19 1 0 0.889822 -2.095044 1.126027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112420 0.6908380 0.5919176 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 337.3132846246 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:\Third Year TS\Exercise 3\Exo TS take 6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774762707E-02 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10169 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40143 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02281 0.03063 0.04075 Alpha virt. eigenvalues -- 0.08867 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23444 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.801854 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.633143 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.638824 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221130 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142540 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 4.259782 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.055112 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856676 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858725 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.795500 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543441 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821432 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.089174 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852241 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852399 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 H 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 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 S 1.198146 2 O -0.633143 3 O -0.638824 4 C -0.221130 5 C -0.069793 6 C -0.142540 7 C -0.259782 8 C -0.055112 9 H 0.154486 10 H 0.143324 11 H 0.160587 12 H 0.141275 13 C 0.204500 14 C -0.543441 15 H 0.178568 16 C -0.089174 17 H 0.147759 18 H 0.147601 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198146 2 O -0.633143 3 O -0.638824 4 C -0.066644 5 C 0.073530 6 C -0.142540 7 C -0.099195 8 C 0.086163 13 C 0.204500 14 C -0.188178 16 C 0.206185 APT charges: 1 1 S 1.399953 2 O -0.835909 3 O -0.536323 4 C -0.438933 5 C 0.039147 6 C -0.430063 7 C -0.407759 8 C 0.118539 9 H 0.201001 10 H 0.161260 11 H 0.183924 12 H 0.172900 13 C 0.488805 14 C -0.885583 15 H 0.186814 16 C 0.039292 17 H 0.185739 18 H 0.129442 19 H 0.227736 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.399953 2 O -0.835909 3 O -0.536323 4 C -0.237932 5 C 0.200408 6 C -0.430063 7 C -0.223835 8 C 0.291439 13 C 0.488805 14 C -0.471033 16 C 0.354473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5587 Z= -0.3783 Tot= 2.9004 N-N= 3.373132846246D+02 E-N=-6.031431407533D+02 KE=-3.430471939457D+01 Exact polarizability: 159.965 -11.127 117.262 17.451 0.060 47.186 Approx polarizability: 127.257 -14.941 106.609 18.803 -1.831 37.924 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 --- -351.5214 -2.2771 -1.5452 -0.6328 0.0372 0.4013 Low frequencies --- 0.5585 66.1110 95.9940 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2522128 37.3897092 41.2818823 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 -- -351.5214 66.1110 95.9940 Red. masses -- 7.2513 7.5103 5.8473 Frc consts -- 0.5279 0.0193 0.0317 IR Inten -- 33.3123 3.0360 0.9163 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 2 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 3 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 4 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 7 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 8 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 9 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 10 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 11 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 12 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 13 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 14 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 15 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 16 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 17 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 18 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 19 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7914 158.2778 218.3078 Red. masses -- 5.0013 13.1224 5.5537 Frc consts -- 0.0342 0.1937 0.1559 IR Inten -- 3.9387 6.9647 38.7822 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 2 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 3 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 4 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 7 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 8 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 9 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 10 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 11 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.02 -0.06 -0.21 12 1 -0.11 0.09 0.08 0.00 0.04 -0.16 -0.01 0.05 -0.16 13 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 14 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 15 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 16 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 17 1 0.11 -0.08 0.17 -0.04 0.01 -0.14 0.22 -0.13 -0.33 18 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.21 -0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2835 291.7045 304.0427 Red. masses -- 3.7024 10.5581 10.8564 Frc consts -- 0.1249 0.5293 0.5913 IR Inten -- 8.2846 42.1572 109.5012 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.04 0.08 0.16 0.29 -0.25 -0.13 0.21 2 8 -0.02 0.06 -0.02 0.00 -0.31 -0.11 0.01 0.22 -0.09 3 8 -0.05 -0.03 0.01 -0.27 0.00 -0.39 0.46 0.19 -0.20 4 6 -0.03 0.01 0.12 0.05 0.02 -0.06 0.04 -0.02 -0.04 5 6 0.12 0.01 -0.19 0.03 0.00 0.01 -0.01 -0.03 0.07 6 6 0.08 0.01 -0.12 0.01 -0.02 0.06 0.04 -0.01 0.02 7 6 0.12 0.00 -0.18 0.00 0.00 0.01 -0.04 -0.02 0.05 8 6 -0.04 0.01 0.15 -0.03 0.01 0.06 -0.01 -0.02 -0.01 9 1 -0.10 0.00 0.25 0.12 0.03 -0.18 0.08 0.00 -0.11 10 1 0.24 0.01 -0.42 0.07 0.00 -0.03 -0.05 -0.03 0.16 11 1 0.22 0.00 -0.38 -0.04 0.00 0.04 -0.10 -0.03 0.16 12 1 -0.13 0.01 0.33 -0.10 0.02 0.19 -0.02 -0.02 0.00 13 6 0.09 0.00 -0.13 0.05 -0.02 -0.06 0.01 -0.03 -0.03 14 6 0.00 0.00 0.08 0.09 -0.06 -0.19 0.05 -0.12 -0.18 15 1 -0.06 0.04 0.11 0.02 -0.23 0.03 0.02 -0.30 0.02 16 6 -0.03 0.02 0.14 -0.07 0.05 0.06 -0.05 0.07 -0.01 17 1 -0.06 0.05 0.28 -0.23 0.06 0.18 -0.19 0.07 0.04 18 1 -0.06 -0.05 0.14 0.05 0.10 -0.09 0.14 0.14 -0.24 19 1 0.00 0.00 0.16 0.11 -0.08 -0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0395 419.6333 436.5568 Red. masses -- 2.7382 2.6537 2.5807 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6635 4.4562 8.3318 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 2 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 3 8 0.05 0.04 -0.09 0.01 0.00 0.03 -0.02 -0.01 0.00 4 6 -0.02 -0.01 -0.03 0.03 0.10 -0.08 -0.07 0.05 0.12 5 6 -0.04 0.01 0.00 0.04 -0.01 0.08 0.06 0.01 -0.05 6 6 -0.06 -0.02 -0.02 0.00 -0.15 0.06 0.08 -0.07 -0.15 7 6 -0.03 -0.03 0.00 -0.03 -0.04 -0.07 -0.08 -0.02 0.13 8 6 -0.03 -0.01 -0.01 -0.07 0.09 0.06 0.08 0.05 -0.15 9 1 -0.01 -0.01 -0.05 0.14 0.16 -0.24 -0.24 0.07 0.47 10 1 -0.05 0.01 0.03 0.13 0.02 0.16 0.08 0.02 0.02 11 1 -0.04 -0.03 0.03 -0.12 -0.06 -0.14 -0.23 -0.04 0.29 12 1 -0.04 0.00 0.00 -0.20 0.14 0.22 0.21 0.07 -0.48 13 6 -0.05 -0.01 -0.04 0.06 -0.15 -0.03 0.03 -0.07 0.01 14 6 0.03 0.24 0.01 0.11 0.08 0.06 0.08 0.03 -0.02 15 1 -0.14 0.46 0.00 -0.06 0.31 0.04 0.08 0.15 -0.11 16 6 0.10 -0.21 0.11 -0.13 0.01 -0.09 -0.09 0.01 0.03 17 1 0.28 -0.14 0.30 -0.36 -0.04 -0.22 -0.20 0.02 0.09 18 1 0.06 -0.48 0.10 -0.04 0.28 -0.13 -0.11 0.07 0.06 19 1 0.21 0.29 0.20 0.34 0.14 0.22 0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2626 489.3933 558.2099 Red. masses -- 2.8237 4.8020 6.7800 Frc consts -- 0.3343 0.6776 1.2447 IR Inten -- 7.5940 0.5115 1.3797 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 2 8 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 8 -0.04 -0.02 0.04 -0.02 -0.02 0.01 0.00 -0.01 0.01 4 6 0.07 -0.02 -0.08 0.17 -0.08 0.11 0.24 0.08 0.12 5 6 -0.07 0.02 0.14 0.18 -0.06 0.07 -0.03 0.35 -0.02 6 6 0.10 0.03 -0.19 0.15 0.07 0.10 -0.16 -0.02 -0.06 7 6 -0.02 -0.02 0.06 -0.13 -0.14 -0.06 0.12 -0.33 0.05 8 6 0.00 -0.02 0.02 -0.12 -0.16 -0.08 0.25 0.04 0.13 9 1 0.08 -0.03 -0.12 0.18 0.08 0.14 0.18 -0.17 0.07 10 1 -0.30 0.01 0.52 0.11 -0.08 -0.03 -0.01 0.33 -0.05 11 1 -0.16 -0.01 0.39 -0.03 -0.11 -0.03 0.13 -0.31 0.00 12 1 -0.11 -0.02 0.24 -0.18 -0.03 -0.17 0.10 0.22 0.05 13 6 0.09 0.02 -0.22 -0.18 -0.02 -0.08 -0.15 -0.05 -0.05 14 6 -0.05 -0.04 0.07 -0.14 0.15 -0.09 -0.15 0.00 -0.09 15 1 -0.05 0.02 0.01 -0.28 0.36 -0.13 -0.15 0.01 -0.10 16 6 0.03 0.03 0.02 0.07 0.20 0.04 -0.12 -0.08 -0.09 17 1 -0.05 0.09 0.29 -0.11 0.16 -0.07 -0.07 -0.09 -0.12 18 1 0.07 -0.08 -0.05 0.15 0.41 0.00 -0.14 -0.10 -0.08 19 1 -0.14 -0.05 0.26 0.03 0.20 0.05 -0.13 0.00 -0.11 16 17 18 A A A Frequencies -- 707.5703 712.6917 747.5380 Red. masses -- 1.4228 1.7260 1.1257 Frc consts -- 0.4197 0.5165 0.3706 IR Inten -- 21.3717 0.7161 7.5425 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 -0.03 0.01 0.01 -0.02 0.00 -0.01 0.01 4 6 0.03 0.00 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.01 5 6 0.01 0.00 0.02 0.02 0.00 -0.03 0.01 0.00 -0.01 6 6 0.05 -0.01 -0.11 -0.07 0.00 0.13 0.02 -0.01 -0.05 7 6 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 8 6 -0.02 0.00 0.02 0.03 0.00 -0.05 0.00 0.00 -0.01 9 1 -0.02 0.01 0.08 -0.10 0.00 0.21 -0.05 0.01 0.10 10 1 -0.17 0.00 0.37 0.04 0.00 -0.09 -0.05 0.00 0.10 11 1 0.05 -0.01 -0.12 -0.23 0.01 0.49 -0.04 -0.01 0.08 12 1 -0.08 0.01 0.14 -0.06 -0.01 0.12 -0.05 0.00 0.09 13 6 -0.05 -0.01 0.10 0.07 0.01 -0.16 -0.03 0.00 0.05 14 6 0.01 0.01 -0.01 -0.02 -0.01 0.05 0.00 0.04 0.04 15 1 0.02 -0.03 0.01 -0.23 -0.07 0.29 -0.29 -0.19 0.47 16 6 -0.03 0.02 0.07 -0.01 -0.01 0.02 0.00 0.00 -0.01 17 1 0.31 -0.08 -0.43 0.23 -0.11 -0.45 -0.15 0.05 0.24 18 1 -0.41 0.08 0.52 -0.20 0.09 0.27 0.13 -0.04 -0.18 19 1 0.05 0.02 -0.14 0.10 0.02 -0.15 0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7970 822.3778 855.4572 Red. masses -- 1.2856 5.2280 2.8849 Frc consts -- 0.5016 2.0832 1.2439 IR Inten -- 51.6783 5.3929 28.6569 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 3 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 4 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 6 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 7 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 8 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 9 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 10 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 11 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 12 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 13 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 14 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 15 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 16 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 17 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 18 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3346 897.8424 945.4617 Red. masses -- 4.4624 1.5996 1.5384 Frc consts -- 2.0982 0.7598 0.8102 IR Inten -- 84.4492 16.2368 6.3021 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 2 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 3 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 4 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 5 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 6 6 -0.04 0.06 0.05 -0.03 0.00 0.06 0.02 0.00 0.01 7 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 8 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 9 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 10 1 -0.25 0.07 0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 11 1 0.02 -0.13 -0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 12 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 13 6 0.02 -0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 14 6 0.10 -0.08 0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 15 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 16 6 0.06 0.11 0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 17 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 18 1 -0.05 0.10 0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 19 1 0.03 -0.09 0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 25 26 27 A A A Frequencies -- 955.6362 962.5824 985.6932 Red. masses -- 1.5444 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0055 1.4713 3.7755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 3 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 4 6 0.03 0.02 -0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 5 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 6 6 -0.03 0.01 0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 7 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 8 6 0.00 0.02 -0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 9 1 -0.10 0.15 0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 10 1 0.21 -0.06 -0.17 -0.23 -0.03 0.55 0.13 0.01 -0.27 11 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 12 1 -0.10 0.11 0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 13 6 0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.02 14 6 0.02 0.08 0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 15 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 16 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 17 1 0.34 0.14 0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 18 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 19 1 -0.30 -0.04 -0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.5522 1058.0199 1106.3657 Red. masses -- 1.3831 1.2668 1.7929 Frc consts -- 0.8823 0.8355 1.2930 IR Inten -- 122.5145 19.8435 4.0107 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 8 0.07 -0.03 0.02 0.04 -0.02 0.01 0.01 0.00 0.00 3 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.10 0.13 -0.05 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.06 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 7 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.01 8 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 9 1 0.01 0.02 0.00 0.01 0.04 0.02 -0.04 0.34 -0.02 10 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 0.49 0.18 0.27 11 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 0.53 0.07 0.28 12 1 0.01 -0.02 0.03 0.00 0.01 0.00 0.07 -0.29 0.03 13 6 0.02 0.00 -0.04 0.00 0.00 0.01 0.01 0.04 0.01 14 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 -0.02 -0.01 15 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 -0.06 0.02 0.02 16 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 -0.01 0.01 -0.01 17 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 0.05 0.02 0.02 18 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 -0.02 -0.05 -0.01 19 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9194 1178.5508 1194.4462 Red. masses -- 1.3700 11.5580 1.0587 Frc consts -- 1.0991 9.4586 0.8900 IR Inten -- 11.9760 266.8022 1.8158 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 2 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 4 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 7 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 8 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 10 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 11 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 12 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 13 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 14 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 15 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 16 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 17 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 18 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4419 1301.9161 1322.5838 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0046 27.1213 23.0297 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 -0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.06 -0.01 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 0.04 0.00 0.02 6 6 0.06 -0.07 0.04 0.03 -0.04 0.02 0.04 0.03 0.02 7 6 -0.01 0.03 -0.01 0.03 0.02 0.01 -0.02 -0.04 -0.01 8 6 -0.01 0.03 0.00 0.00 -0.04 0.00 -0.02 -0.02 -0.01 9 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 -0.08 -0.23 -0.04 10 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 -0.21 -0.05 -0.11 11 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 -0.07 -0.05 -0.04 12 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 0.08 -0.14 0.04 13 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 0.03 0.06 0.02 14 6 -0.01 0.03 0.00 0.03 0.00 0.01 0.02 -0.02 0.00 15 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 -0.11 0.16 -0.02 16 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 17 1 0.10 0.04 0.03 0.15 0.04 0.09 -0.52 -0.14 -0.33 18 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 -0.12 -0.61 0.01 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 -0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6753 1382.1761 1448.0972 Red. masses -- 1.9048 1.9547 6.5214 Frc consts -- 2.0748 2.2001 8.0572 IR Inten -- 7.2007 14.5229 16.7440 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 5 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 6 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 7 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 8 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 9 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 10 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 11 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 12 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 13 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 14 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 15 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 16 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 17 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 18 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 19 1 -0.11 -0.08 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 40 41 42 A A A Frequencies -- 1572.7333 1651.1187 1658.8206 Red. masses -- 8.3358 9.6259 9.8551 Frc consts -- 12.1481 15.4613 15.9775 IR Inten -- 140.2973 98.3396 18.1870 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 7 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 8 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 9 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 10 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 11 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 12 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 13 6 0.31 -0.25 0.13 0.44 -0.10 0.18 -0.21 0.05 -0.09 14 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 15 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 16 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 17 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 18 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2795 2707.7586 2709.9381 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7356 4.7331 IR Inten -- 48.6773 34.8292 63.5956 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 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 11 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 12 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 13 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 15 1 0.02 -0.01 -0.01 0.07 0.06 0.07 0.49 0.40 0.53 16 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 17 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 18 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 -0.02 0.07 0.00 -0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8972 2746.8366 2756.4952 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5689 50.1947 71.8460 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 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 8 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 9 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 10 1 -0.12 0.67 -0.07 -0.11 0.62 -0.06 -0.02 0.11 -0.01 11 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 12 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 18 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2151 2765.5654 2776.0236 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7896 IR Inten -- 225.1155 209.3399 112.1436 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 0.01 0.00 0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 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 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 8 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 9 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 10 1 -0.01 0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 11 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 12 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 15 1 0.03 0.03 0.04 0.09 0.09 0.10 0.29 0.28 0.33 16 6 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 17 1 0.07 -0.70 0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 18 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 19 1 0.03 -0.11 0.00 0.06 -0.22 0.00 0.19 -0.76 0.01 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 897.326742612.394093048.97387 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00491 Z -0.01921 -0.00496 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03315 0.02841 Rotational constants (GHZ): 2.01124 0.69084 0.59192 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.1 (Joules/Mol) 82.76794 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.11 155.09 227.73 314.10 (Kelvin) 344.28 419.70 437.45 500.75 603.76 628.11 644.95 704.13 803.14 1018.03 1025.40 1075.54 1170.87 1183.22 1230.81 1285.31 1291.79 1360.31 1374.95 1384.94 1418.19 1497.12 1522.25 1591.81 1678.93 1695.67 1718.54 1829.32 1873.16 1902.90 1956.27 1988.64 2083.49 2262.81 2375.59 2386.67 2495.24 3895.86 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.07 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856969D-44 -44.067035 -101.468098 Total V=0 0.400142D+17 16.602214 38.228010 Vib (Bot) 0.104600D-57 -57.980467 -133.504959 Vib (Bot) 1 0.312125D+01 0.494328 1.138232 Vib (Bot) 2 0.213955D+01 0.330322 0.760594 Vib (Bot) 3 0.190096D+01 0.278973 0.642358 Vib (Bot) 4 0.127796D+01 0.106516 0.245262 Vib (Bot) 5 0.906718D+00 -0.042528 -0.097924 Vib (Bot) 6 0.819717D+00 -0.086336 -0.198796 Vib (Bot) 7 0.654962D+00 -0.183784 -0.423179 Vib (Bot) 8 0.624063D+00 -0.204771 -0.471504 Vib (Bot) 9 0.530784D+00 -0.275082 -0.633400 Vib (Bot) 10 0.418553D+00 -0.378250 -0.870953 Vib (Bot) 11 0.397071D+00 -0.401132 -0.923641 Vib (Bot) 12 0.383099D+00 -0.416689 -0.959462 Vib (Bot) 13 0.338978D+00 -0.469828 -1.081819 Vib (Bot) 14 0.278915D+00 -0.554528 -1.276847 Vib (V=0) 0.488407D+03 2.688782 6.191149 Vib (V=0) 1 0.366104D+01 0.563605 1.297747 Vib (V=0) 2 0.269719D+01 0.430912 0.992212 Vib (V=0) 3 0.246562D+01 0.391925 0.902441 Vib (V=0) 4 0.187229D+01 0.272372 0.627161 Vib (V=0) 5 0.153544D+01 0.186233 0.428817 Vib (V=0) 6 0.146018D+01 0.164405 0.378556 Vib (V=0) 7 0.132400D+01 0.121888 0.280657 Vib (V=0) 8 0.129966D+01 0.113829 0.262102 Vib (V=0) 9 0.122920D+01 0.089622 0.206363 Vib (V=0) 10 0.115206D+01 0.061476 0.141554 Vib (V=0) 11 0.113849D+01 0.056328 0.129700 Vib (V=0) 12 0.112989D+01 0.053037 0.122123 Vib (V=0) 13 0.110407D+01 0.042998 0.099008 Vib (V=0) 14 0.107253D+01 0.030411 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957013D+06 5.980918 13.771572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008097 0.000017652 0.000035858 2 8 0.000008699 -0.000003998 -0.000016883 3 8 0.000004651 -0.000003191 0.000003809 4 6 0.000000773 -0.000002377 0.000000535 5 6 -0.000002355 0.000001322 -0.000000289 6 6 0.000002653 0.000002229 -0.000001713 7 6 -0.000004570 -0.000000118 -0.000003500 8 6 0.000003403 0.000002204 0.000001303 9 1 0.000000222 0.000000117 -0.000000296 10 1 0.000000326 -0.000000068 -0.000000379 11 1 0.000000266 -0.000000125 0.000000098 12 1 -0.000000171 -0.000000054 0.000000075 13 6 0.000023647 0.000008284 0.000006137 14 6 -0.000042476 -0.000013137 0.000002773 15 1 0.000008036 -0.000000446 -0.000015862 16 6 -0.000001293 -0.000002453 0.000000447 17 1 -0.000004065 -0.000000396 0.000000747 18 1 0.000002657 0.000002995 -0.000004637 19 1 0.000007694 -0.000008440 -0.000008223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042476 RMS 0.000009728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037697 RMS 0.000010140 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 --- -0.04654 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02691 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06191 0.07600 0.07986 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13815 0.14800 0.14982 0.16397 Eigenvalues --- 0.19375 0.22341 0.25546 0.26235 0.26445 Eigenvalues --- 0.26659 0.27210 0.27429 0.27737 0.28040 Eigenvalues --- 0.30879 0.40266 0.41085 0.43442 0.45179 Eigenvalues --- 0.49212 0.62200 0.64062 0.67297 0.70976 Eigenvalues --- 0.92307 Eigenvectors required to have negative eigenvalues: R3 D35 D26 D37 D23 1 -0.69520 0.31190 -0.28440 0.25503 -0.24069 R4 R2 A1 R16 R11 1 -0.16510 0.16023 -0.14702 0.12454 0.11185 Angle between quadratic step and forces= 71.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029647 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69825 0.00000 0.00000 0.00002 0.00002 2.69828 R2 2.74754 -0.00001 0.00000 -0.00001 -0.00001 2.74753 R3 3.92596 0.00000 0.00000 0.00007 0.00007 3.92602 R4 4.17065 0.00001 0.00000 0.00047 0.00047 4.17112 R5 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R6 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R7 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.75783 0.00002 0.00000 0.00001 0.00001 2.75785 R11 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R12 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.59237 0.00004 0.00000 0.00003 0.00003 2.59240 R17 2.05049 0.00001 0.00000 0.00000 0.00000 2.05049 R18 2.04579 0.00001 0.00000 0.00001 0.00001 2.04580 R19 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R20 2.04831 -0.00001 0.00000 0.00000 0.00000 2.04830 A1 2.24708 0.00000 0.00000 -0.00011 -0.00011 2.24697 A2 2.12835 0.00001 0.00000 -0.00011 -0.00011 2.12823 A3 1.87655 0.00001 0.00000 -0.00030 -0.00030 1.87624 A4 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A5 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A6 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A7 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A8 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A9 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.10300 -0.00001 0.00000 -0.00001 -0.00001 2.10299 A12 2.11016 0.00001 0.00000 0.00000 0.00000 2.11016 A13 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A14 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A15 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.05098 -0.00001 0.00000 -0.00001 -0.00001 2.05097 A20 2.12248 0.00002 0.00000 0.00004 0.00004 2.12252 A21 2.10305 -0.00001 0.00000 -0.00003 -0.00003 2.10303 A22 2.14667 -0.00001 0.00000 -0.00003 -0.00003 2.14664 A23 2.12642 -0.00001 0.00000 -0.00004 -0.00004 2.12638 A24 1.94798 0.00001 0.00000 0.00000 0.00000 1.94797 A25 1.67314 0.00002 0.00000 -0.00009 -0.00009 1.67305 A26 1.72915 -0.00003 0.00000 -0.00012 -0.00012 1.72903 A27 2.13119 0.00001 0.00000 0.00003 0.00003 2.13122 A28 2.16437 -0.00001 0.00000 0.00001 0.00001 2.16438 A29 1.97826 0.00000 0.00000 -0.00004 -0.00004 1.97823 D1 -1.82190 0.00002 0.00000 0.00148 0.00148 -1.82041 D2 -1.33311 0.00002 0.00000 0.00126 0.00126 -1.33185 D3 -0.98785 0.00002 0.00000 -0.00060 -0.00060 -0.98845 D4 3.13318 0.00001 0.00000 -0.00058 -0.00058 3.13261 D5 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D6 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D7 3.12320 0.00000 0.00000 -0.00001 -0.00001 3.12319 D8 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D9 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00484 D10 3.13756 0.00000 0.00000 0.00003 0.00003 3.13759 D11 3.13477 0.00000 0.00000 0.00003 0.00003 3.13481 D12 -0.00598 0.00000 0.00000 0.00003 0.00003 -0.00595 D13 0.02958 -0.00001 0.00000 -0.00005 -0.00005 0.02953 D14 3.03860 0.00000 0.00000 -0.00008 -0.00008 3.03852 D15 -3.12316 0.00000 0.00000 -0.00006 -0.00006 -3.12322 D16 -0.11414 0.00000 0.00000 -0.00009 -0.00009 -0.11423 D17 -0.01415 0.00001 0.00000 0.00008 0.00008 -0.01407 D18 3.00416 0.00001 0.00000 0.00011 0.00011 3.00427 D19 -3.02261 0.00000 0.00000 0.00012 0.00012 -3.02249 D20 -0.00430 0.00001 0.00000 0.00015 0.00015 -0.00415 D21 -1.92662 0.00003 0.00000 0.00019 0.00019 -1.92643 D22 -0.10150 0.00001 0.00000 -0.00001 -0.00001 -0.10151 D23 2.88360 0.00000 0.00000 -0.00001 -0.00001 2.88359 D24 1.07873 0.00003 0.00000 0.00015 0.00015 1.07889 D25 2.90385 0.00001 0.00000 -0.00005 -0.00005 2.90380 D26 -0.39423 0.00001 0.00000 -0.00005 -0.00005 -0.39428 D27 3.14134 -0.00001 0.00000 0.00000 0.00000 3.14134 D28 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D29 0.02012 0.00000 0.00000 0.00001 0.00001 0.02013 D30 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D31 -0.00998 0.00000 0.00000 -0.00007 -0.00007 -0.01004 D32 -3.02973 -0.00001 0.00000 -0.00010 -0.00010 -3.02983 D33 -3.13205 0.00000 0.00000 -0.00005 -0.00005 -3.13211 D34 0.13138 -0.00001 0.00000 -0.00008 -0.00008 0.13130 D35 0.49612 0.00001 0.00000 0.00011 0.00011 0.49622 D36 -3.04818 -0.00001 0.00000 -0.00012 -0.00012 -3.04830 D37 -2.77239 0.00002 0.00000 0.00014 0.00014 -2.77225 D38 -0.03349 -0.00001 0.00000 -0.00009 -0.00009 -0.03359 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 17:16:17 2016.