Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6692. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Exercise_3_endo_TS_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.36223 -0.57276 0. C -0.28161 -0.78961 0.78347 C 0.64448 0.28878 1.13205 C -0.80927 1.77967 -0.26827 C -1.63598 0.74541 -0.54123 H 2.0313 -0.98063 2.16374 H -2.0552 -1.37543 -0.25221 H -0.0617 -1.7778 1.18666 C 1.79199 0.01884 1.82485 C 1.23642 2.65427 0.76521 H -0.99232 2.77541 -0.67328 H -2.51606 0.86252 -1.1699 H 2.0171 2.67201 1.51717 O 3.00554 -0.77506 -0.89416 S 3.22165 0.349 -0.04905 O 2.91642 1.74941 -0.22016 H 1.14885 3.58626 0.22081 H 2.37225 0.78037 2.33115 C 0.3642 1.62218 0.59032 Add virtual bond connecting atoms O16 and C10 Dist= 4.06D+00. Add virtual bond connecting atoms O16 and H13 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3523 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.451 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4636 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.3673 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.4663 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3519 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.4625 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.083 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0841 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.1476 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.3626 calculate D2E/DX2 analytically ! ! R18 R(13,16) 2.1629 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4228 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4435 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8342 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6017 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 117.5636 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7008 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4042 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8949 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 120.4135 calculate D2E/DX2 analytically ! ! A8 A(2,3,19) 117.4578 calculate D2E/DX2 analytically ! ! A9 A(9,3,19) 121.8128 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 121.396 calculate D2E/DX2 analytically ! ! A11 A(5,4,19) 121.7894 calculate D2E/DX2 analytically ! ! A12 A(11,4,19) 116.8127 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.2859 calculate D2E/DX2 analytically ! ! A14 A(1,5,12) 117.7726 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 121.9406 calculate D2E/DX2 analytically ! ! A16 A(3,9,6) 121.7763 calculate D2E/DX2 analytically ! ! A17 A(3,9,18) 123.2074 calculate D2E/DX2 analytically ! ! A18 A(6,9,18) 112.6151 calculate D2E/DX2 analytically ! ! A19 A(13,10,17) 113.1329 calculate D2E/DX2 analytically ! ! A20 A(13,10,19) 124.2224 calculate D2E/DX2 analytically ! ! A21 A(16,10,17) 101.2579 calculate D2E/DX2 analytically ! ! A22 A(16,10,19) 97.049 calculate D2E/DX2 analytically ! ! A23 A(17,10,19) 122.3863 calculate D2E/DX2 analytically ! ! A24 A(14,15,16) 131.5996 calculate D2E/DX2 analytically ! ! A25 A(10,16,15) 121.3188 calculate D2E/DX2 analytically ! ! A26 A(13,16,15) 113.9871 calculate D2E/DX2 analytically ! ! A27 A(3,19,4) 117.9168 calculate D2E/DX2 analytically ! ! A28 A(3,19,10) 121.268 calculate D2E/DX2 analytically ! ! A29 A(4,19,10) 120.4902 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.7522 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -179.3806 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5137 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3535 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0305 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 179.675 calculate D2E/DX2 analytically ! ! D7 D(7,1,5,4) -179.714 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,12) -0.0695 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -174.104 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,19) -0.4416 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 6.023 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,19) 179.6855 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,6) -2.2134 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,18) -163.3164 calculate D2E/DX2 analytically ! ! D15 D(19,3,9,6) -175.5943 calculate D2E/DX2 analytically ! ! D16 D(19,3,9,18) 23.3026 calculate D2E/DX2 analytically ! ! D17 D(2,3,19,4) -0.5859 calculate D2E/DX2 analytically ! ! D18 D(2,3,19,10) -174.0687 calculate D2E/DX2 analytically ! ! D19 D(9,3,19,4) 172.982 calculate D2E/DX2 analytically ! ! D20 D(9,3,19,10) -0.5008 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,1) 179.3979 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,12) -0.2314 calculate D2E/DX2 analytically ! ! D23 D(19,4,5,1) -1.1134 calculate D2E/DX2 analytically ! ! D24 D(19,4,5,12) 179.2573 calculate D2E/DX2 analytically ! ! D25 D(5,4,19,3) 1.3755 calculate D2E/DX2 analytically ! ! D26 D(5,4,19,10) 174.9113 calculate D2E/DX2 analytically ! ! D27 D(11,4,19,3) -179.1134 calculate D2E/DX2 analytically ! ! D28 D(11,4,19,10) -5.5777 calculate D2E/DX2 analytically ! ! D29 D(17,10,16,15) -165.2394 calculate D2E/DX2 analytically ! ! D30 D(19,10,16,15) -40.1463 calculate D2E/DX2 analytically ! ! D31 D(13,10,19,3) -18.3159 calculate D2E/DX2 analytically ! ! D32 D(13,10,19,4) 168.3677 calculate D2E/DX2 analytically ! ! D33 D(16,10,19,3) 59.7874 calculate D2E/DX2 analytically ! ! D34 D(16,10,19,4) -113.529 calculate D2E/DX2 analytically ! ! D35 D(17,10,19,3) 167.9296 calculate D2E/DX2 analytically ! ! D36 D(17,10,19,4) -5.3868 calculate D2E/DX2 analytically ! ! D37 D(14,15,16,10) 102.7941 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,13) 134.7527 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362229 -0.572755 0.000000 2 6 0 -0.281610 -0.789608 0.783469 3 6 0 0.644485 0.288782 1.132048 4 6 0 -0.809266 1.779673 -0.268267 5 6 0 -1.635975 0.745414 -0.541233 6 1 0 2.031304 -0.980625 2.163744 7 1 0 -2.055201 -1.375433 -0.252207 8 1 0 -0.061695 -1.777795 1.186659 9 6 0 1.791995 0.018836 1.824847 10 6 0 1.236420 2.654268 0.765205 11 1 0 -0.992319 2.775411 -0.673283 12 1 0 -2.516059 0.862516 -1.169903 13 1 0 2.017104 2.672011 1.517167 14 8 0 3.005538 -0.775058 -0.894163 15 16 0 3.221652 0.349004 -0.049045 16 8 0 2.916416 1.749407 -0.220163 17 1 0 1.148846 3.586256 0.220809 18 1 0 2.372247 0.780370 2.331146 19 6 0 0.364205 1.622178 0.590324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352252 0.000000 3 C 2.459813 1.463586 0.000000 4 C 2.431389 2.825911 2.509388 0.000000 5 C 1.451013 2.438326 2.865114 1.351906 0.000000 6 H 4.045270 2.700225 2.144541 4.647877 4.872889 7 H 1.090005 2.135753 3.460358 3.392242 2.181119 8 H 2.133464 1.089696 2.184585 3.915514 3.439557 9 C 3.691771 2.457211 1.367341 3.774683 4.228147 10 C 4.213335 3.763646 2.465864 2.453123 3.687975 11 H 3.435165 3.916196 3.481619 1.090431 2.133686 12 H 2.181742 3.396754 3.951859 2.137116 1.087882 13 H 4.924449 4.219621 2.777081 3.460117 4.614518 14 O 4.462941 3.690529 3.288139 4.633695 4.896942 15 S 4.675897 3.776554 2.835559 4.282893 4.898564 16 O 4.873162 4.204907 3.020525 3.726115 4.672831 17 H 4.863294 4.637993 3.458044 2.708716 4.050471 18 H 4.605594 3.450086 2.159782 4.228189 4.931291 19 C 2.854258 2.504215 1.466276 1.462538 2.459646 6 7 8 9 10 6 H 0.000000 7 H 4.763635 0.000000 8 H 2.443526 2.491244 0.000000 9 C 1.082147 4.589015 2.659198 0.000000 10 C 3.974946 5.301734 4.637446 2.894306 0.000000 11 H 5.594535 4.305407 5.005710 4.646694 2.655410 12 H 5.932022 2.462310 4.306800 5.314099 4.586515 13 H 3.709449 6.008008 4.922541 2.680425 1.084080 14 O 3.215927 5.136500 3.839690 3.081553 4.200423 15 S 2.842759 5.555190 4.102512 2.380000 3.149348 16 O 3.730886 5.872191 4.825914 2.905385 2.147582 17 H 5.040846 5.925202 5.583128 3.963971 1.082884 18 H 1.801491 5.560890 3.711891 1.083035 2.693282 19 C 3.468350 3.943229 3.478049 2.476557 1.362554 11 12 13 14 15 11 H 0.000000 12 H 2.495512 0.000000 13 H 3.723626 5.571731 0.000000 14 O 5.351400 5.765910 4.321319 0.000000 15 S 4.902517 5.868675 3.049642 1.422830 0.000000 16 O 4.066474 5.585729 2.162932 2.614411 1.443461 17 H 2.457938 4.773297 1.808386 4.869448 3.853459 18 H 4.932250 6.013288 2.089735 3.636349 2.563762 19 C 2.183302 3.459972 2.166394 3.863558 3.192925 16 17 18 19 16 O 0.000000 17 H 2.587040 0.000000 18 H 2.782864 3.717960 0.000000 19 C 2.680831 2.147046 2.787711 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504893 -1.190963 -0.242536 2 6 0 -1.424274 -1.407816 0.540933 3 6 0 -0.498179 -0.329426 0.889512 4 6 0 -1.951930 1.161465 -0.510803 5 6 0 -2.778639 0.127206 -0.783769 6 1 0 0.888640 -1.598833 1.921208 7 1 0 -3.197865 -1.993641 -0.494743 8 1 0 -1.204359 -2.396003 0.944123 9 6 0 0.649331 -0.599372 1.582311 10 6 0 0.093756 2.036060 0.522669 11 1 0 -2.134983 2.157203 -0.915819 12 1 0 -3.658723 0.244308 -1.412439 13 1 0 0.874440 2.053803 1.274631 14 8 0 1.862874 -1.393266 -1.136699 15 16 0 2.078988 -0.269204 -0.291581 16 8 0 1.773752 1.131199 -0.462699 17 1 0 0.006181 2.968048 -0.021727 18 1 0 1.229583 0.162162 2.088610 19 6 0 -0.778459 1.003970 0.347788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6419675 0.8028049 0.6835800 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3351423895 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) = -0.566066229396E-02 A.U. after 22 cycles NFock= 21 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.40D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=3.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.92D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.74D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.26D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.36D-08 Max=1.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.57D-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 -- -1.17025 -1.09743 -1.08616 -1.01576 -0.98982 Alpha occ. eigenvalues -- -0.90288 -0.84441 -0.77172 -0.74440 -0.71403 Alpha occ. eigenvalues -- -0.63236 -0.61024 -0.59148 -0.56277 -0.54205 Alpha occ. eigenvalues -- -0.53530 -0.52692 -0.51882 -0.50940 -0.49519 Alpha occ. eigenvalues -- -0.47965 -0.45292 -0.43949 -0.43254 -0.42576 Alpha occ. eigenvalues -- -0.40011 -0.38062 -0.34264 -0.31223 Alpha virt. eigenvalues -- -0.03406 -0.00869 0.02194 0.03337 0.04398 Alpha virt. eigenvalues -- 0.09361 0.10542 0.14070 0.14326 0.15778 Alpha virt. eigenvalues -- 0.16920 0.18350 0.18958 0.19502 0.20775 Alpha virt. eigenvalues -- 0.20960 0.21431 0.21593 0.21650 0.22402 Alpha virt. eigenvalues -- 0.22507 0.22680 0.23361 0.28815 0.29758 Alpha virt. eigenvalues -- 0.30320 0.30898 0.33942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.065074 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.237310 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.820899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.088070 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.202797 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827766 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857070 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839062 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.514305 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.131736 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855561 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847045 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846775 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.612916 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.817241 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.636692 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851783 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827835 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.120062 Mulliken charges: 1 1 C -0.065074 2 C -0.237310 3 C 0.179101 4 C -0.088070 5 C -0.202797 6 H 0.172234 7 H 0.142930 8 H 0.160938 9 C -0.514305 10 C -0.131736 11 H 0.144439 12 H 0.152955 13 H 0.153225 14 O -0.612916 15 S 1.182759 16 O -0.636692 17 H 0.148217 18 H 0.172165 19 C -0.120062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077857 2 C -0.076372 3 C 0.179101 4 C 0.056369 5 C -0.049842 9 C -0.169906 10 C 0.169705 14 O -0.612916 15 S 1.182759 16 O -0.636692 19 C -0.120062 APT charges: 1 1 C -0.065074 2 C -0.237310 3 C 0.179101 4 C -0.088070 5 C -0.202797 6 H 0.172234 7 H 0.142930 8 H 0.160938 9 C -0.514305 10 C -0.131736 11 H 0.144439 12 H 0.152955 13 H 0.153225 14 O -0.612916 15 S 1.182759 16 O -0.636692 17 H 0.148217 18 H 0.172165 19 C -0.120062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077857 2 C -0.076372 3 C 0.179101 4 C 0.056369 5 C -0.049842 9 C -0.169906 10 C 0.169705 14 O -0.612916 15 S 1.182759 16 O -0.636692 19 C -0.120062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3735 Y= 1.2622 Z= 2.3321 Tot= 2.6779 N-N= 3.403351423895D+02 E-N=-6.092430351422D+02 KE=-3.438383309279D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.397 6.253 123.886 21.473 1.643 49.686 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008098 0.000003268 -0.000000519 2 6 0.000005935 -0.000015493 -0.000006064 3 6 -0.000020005 -0.000040740 0.000006501 4 6 -0.000016540 0.000017534 -0.000016146 5 6 0.000009092 0.000002670 0.000015510 6 1 0.000002482 0.000004753 -0.000024065 7 1 -0.000005376 0.000002064 0.000002208 8 1 -0.000004793 0.000010328 0.000001265 9 6 -0.000901880 -0.000232492 0.001254124 10 6 -0.002777070 0.001444792 0.001698926 11 1 0.000006619 -0.000011472 0.000003150 12 1 0.000000742 -0.000004584 -0.000006999 13 1 -0.000012926 0.000012975 -0.000023354 14 8 0.000013359 0.000054489 0.000020073 15 16 0.000912505 0.000143498 -0.001218013 16 8 0.002777756 -0.001470723 -0.001659109 17 1 0.000028085 0.000020608 -0.000026737 18 1 0.000002128 0.000017803 -0.000001232 19 6 -0.000028211 0.000040723 -0.000019520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777756 RMS 0.000726790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004077220 RMS 0.000886679 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 --- -0.02002 0.00449 0.00593 0.00829 0.01046 Eigenvalues --- 0.01373 0.01781 0.01929 0.02256 0.02305 Eigenvalues --- 0.02565 0.02597 0.02823 0.03045 0.03118 Eigenvalues --- 0.03398 0.05937 0.07036 0.08115 0.08552 Eigenvalues --- 0.09394 0.10346 0.10798 0.10937 0.11146 Eigenvalues --- 0.11262 0.13341 0.14745 0.14897 0.16457 Eigenvalues --- 0.18390 0.23499 0.25933 0.26238 0.26462 Eigenvalues --- 0.26871 0.27300 0.27462 0.27952 0.28033 Eigenvalues --- 0.31614 0.39943 0.41282 0.44249 0.45587 Eigenvalues --- 0.49403 0.59200 0.64694 0.68915 0.71078 Eigenvalues --- 0.83859 Eigenvectors required to have negative eigenvalues: R15 D16 D31 D32 D14 1 0.71895 -0.31947 0.30945 0.25699 -0.24325 R18 A24 R20 D19 D35 1 0.17933 0.12399 -0.11286 0.10583 0.09672 RFO step: Lambda0=7.833624380D-04 Lambda=-1.60152504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02476786 RMS(Int)= 0.00049656 Iteration 2 RMS(Cart)= 0.00062507 RMS(Int)= 0.00015690 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00015690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55539 -0.00009 0.00000 0.00375 0.00375 2.55913 R2 2.74202 -0.00015 0.00000 -0.00509 -0.00510 2.73692 R3 2.05981 0.00000 0.00000 0.00025 0.00025 2.06006 R4 2.76578 0.00005 0.00000 -0.00634 -0.00633 2.75944 R5 2.05923 -0.00001 0.00000 -0.00023 -0.00023 2.05900 R6 2.58390 -0.00009 0.00000 0.01478 0.01478 2.59868 R7 2.77086 0.00065 0.00000 -0.01332 -0.01331 2.75755 R8 2.55473 -0.00007 0.00000 0.00358 0.00358 2.55831 R9 2.06062 -0.00001 0.00000 -0.00012 -0.00012 2.06049 R10 2.76380 0.00008 0.00000 -0.00632 -0.00632 2.75748 R11 2.05580 0.00000 0.00000 -0.00019 -0.00019 2.05561 R12 2.04496 -0.00001 0.00000 0.00118 0.00118 2.04614 R13 2.04664 0.00001 0.00000 0.00148 0.00148 2.04812 R14 2.04861 -0.00007 0.00000 0.00099 0.00108 2.04969 R15 4.05834 0.00404 0.00000 -0.11998 -0.12000 3.93835 R16 2.04635 0.00003 0.00000 0.00095 0.00095 2.04731 R17 2.57485 0.00060 0.00000 0.01299 0.01299 2.58784 R18 4.08735 0.00072 0.00000 -0.01324 -0.01328 4.07407 R19 2.68876 -0.00006 0.00000 0.00683 0.00683 2.69559 R20 2.72775 -0.00014 0.00000 0.01843 0.01843 2.74617 A1 2.10895 -0.00001 0.00000 -0.00034 -0.00035 2.10860 A2 2.12235 0.00001 0.00000 -0.00161 -0.00160 2.12075 A3 2.05187 0.00000 0.00000 0.00195 0.00195 2.05382 A4 2.12408 0.00017 0.00000 -0.00198 -0.00198 2.12210 A5 2.11890 -0.00009 0.00000 -0.00083 -0.00083 2.11807 A6 2.04020 -0.00009 0.00000 0.00281 0.00281 2.04301 A7 2.10161 -0.00060 0.00000 0.00075 0.00070 2.10231 A8 2.05003 -0.00012 0.00000 0.00220 0.00216 2.05219 A9 2.12603 0.00077 0.00000 -0.00465 -0.00470 2.12134 A10 2.11876 -0.00011 0.00000 -0.00094 -0.00094 2.11782 A11 2.12563 0.00022 0.00000 -0.00213 -0.00214 2.12349 A12 2.03877 -0.00011 0.00000 0.00304 0.00305 2.04181 A13 2.09939 0.00001 0.00000 -0.00140 -0.00142 2.09796 A14 2.05552 -0.00001 0.00000 0.00240 0.00241 2.05793 A15 2.12826 0.00000 0.00000 -0.00100 -0.00100 2.12727 A16 2.12540 0.00000 0.00000 -0.00850 -0.00920 2.11619 A17 2.15038 -0.00001 0.00000 -0.00754 -0.00825 2.14213 A18 1.96550 0.00001 0.00000 -0.00271 -0.00346 1.96204 A19 1.97454 0.00054 0.00000 0.00455 0.00438 1.97892 A20 2.16809 -0.00030 0.00000 -0.00400 -0.00432 2.16377 A21 1.76728 -0.00270 0.00000 -0.02688 -0.02687 1.74041 A22 1.69382 0.00408 0.00000 0.01314 0.01317 1.70699 A23 2.13604 -0.00028 0.00000 -0.00387 -0.00400 2.13204 A24 2.29685 -0.00004 0.00000 -0.02368 -0.02368 2.27316 A25 2.11741 0.00252 0.00000 0.00313 0.00284 2.12026 A26 1.98945 0.00180 0.00000 -0.00325 -0.00286 1.98659 A27 2.05804 -0.00027 0.00000 0.00345 0.00342 2.06146 A28 2.11653 0.00158 0.00000 -0.00506 -0.00509 2.11144 A29 2.10295 -0.00127 0.00000 0.00011 0.00007 2.10302 D1 0.01313 -0.00016 0.00000 0.00191 0.00192 0.01505 D2 -3.13078 -0.00033 0.00000 0.00263 0.00263 -3.12815 D3 -3.13311 0.00004 0.00000 0.00108 0.00109 -3.13201 D4 0.00617 -0.00013 0.00000 0.00179 0.00180 0.00797 D5 0.00053 0.00014 0.00000 -0.00312 -0.00310 -0.00257 D6 3.13592 0.00016 0.00000 -0.00439 -0.00439 3.13153 D7 -3.13660 -0.00006 0.00000 -0.00231 -0.00229 -3.13889 D8 -0.00121 -0.00004 0.00000 -0.00358 -0.00358 -0.00479 D9 -3.03869 -0.00068 0.00000 0.02435 0.02436 -3.01433 D10 -0.00771 -0.00011 0.00000 0.00702 0.00699 -0.00071 D11 0.10512 -0.00052 0.00000 0.02367 0.02369 0.12881 D12 3.13610 0.00005 0.00000 0.00633 0.00632 -3.14076 D13 -0.03863 0.00028 0.00000 -0.00938 -0.00925 -0.04788 D14 -2.85041 0.00026 0.00000 0.06286 0.06276 -2.78765 D15 -3.06470 -0.00025 0.00000 0.00827 0.00836 -3.05634 D16 0.40671 -0.00027 0.00000 0.08050 0.08037 0.48708 D17 -0.01023 0.00040 0.00000 -0.01443 -0.01445 -0.02468 D18 -3.03807 0.00006 0.00000 0.00048 0.00046 -3.03761 D19 3.01911 0.00088 0.00000 -0.03165 -0.03165 2.98745 D20 -0.00874 0.00054 0.00000 -0.01674 -0.01674 -0.02548 D21 3.13108 0.00000 0.00000 -0.00188 -0.00189 3.12920 D22 -0.00404 -0.00002 0.00000 -0.00056 -0.00056 -0.00460 D23 -0.01943 0.00017 0.00000 -0.00501 -0.00501 -0.02444 D24 3.12863 0.00015 0.00000 -0.00370 -0.00368 3.12495 D25 0.02401 -0.00044 0.00000 0.01387 0.01388 0.03789 D26 3.05278 0.00009 0.00000 -0.00128 -0.00131 3.05147 D27 -3.12612 -0.00027 0.00000 0.01086 0.01087 -3.11525 D28 -0.09735 0.00026 0.00000 -0.00429 -0.00432 -0.10167 D29 -2.88397 -0.00011 0.00000 0.00897 0.00900 -2.87497 D30 -0.70069 0.00016 0.00000 0.00138 0.00121 -0.69948 D31 -0.31967 0.00081 0.00000 -0.07308 -0.07306 -0.39273 D32 2.93857 0.00039 0.00000 -0.05798 -0.05799 2.88058 D33 1.04349 0.00183 0.00000 -0.00831 -0.00829 1.03519 D34 -1.98146 0.00141 0.00000 0.00678 0.00677 -1.97468 D35 2.93092 0.00129 0.00000 -0.03342 -0.03341 2.89751 D36 -0.09402 0.00087 0.00000 -0.01832 -0.01835 -0.11236 D37 1.79410 -0.00003 0.00000 -0.01203 -0.01184 1.78226 D38 2.35188 0.00005 0.00000 -0.00398 -0.00418 2.34770 Item Value Threshold Converged? Maximum Force 0.004077 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.072110 0.001800 NO RMS Displacement 0.024855 0.001200 NO Predicted change in Energy= 3.260229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366148 -0.571332 0.006813 2 6 0 -0.282549 -0.788422 0.789526 3 6 0 0.645632 0.287384 1.126285 4 6 0 -0.799588 1.774398 -0.275657 5 6 0 -1.633490 0.741839 -0.542488 6 1 0 2.052934 -0.989024 2.125585 7 1 0 -2.063095 -1.373466 -0.236580 8 1 0 -0.066190 -1.775412 1.197217 9 6 0 1.815325 0.014618 1.795976 10 6 0 1.251775 2.644930 0.757155 11 1 0 -0.976766 2.767828 -0.688699 12 1 0 -2.511965 0.860892 -1.172865 13 1 0 1.994983 2.681593 1.546308 14 8 0 2.968324 -0.745833 -0.887831 15 16 0 3.201856 0.362109 -0.020266 16 8 0 2.888710 1.770821 -0.191414 17 1 0 1.181447 3.565105 0.189651 18 1 0 2.368448 0.770530 2.341236 19 6 0 0.366214 1.614286 0.587201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354236 0.000000 3 C 2.457208 1.460235 0.000000 4 C 2.429656 2.823117 2.503060 0.000000 5 C 1.448317 2.437417 2.861071 1.353798 0.000000 6 H 4.043981 2.698106 2.146699 4.641050 4.868698 7 H 1.090135 2.136706 3.457315 3.392200 2.180058 8 H 2.134657 1.089574 2.183312 3.912593 3.437958 9 C 3.696784 2.461481 1.375162 3.771771 4.229845 10 C 4.214365 3.760732 2.462050 2.456138 3.692638 11 H 3.432979 3.913311 3.475477 1.090366 2.134782 12 H 2.180781 3.397280 3.947838 2.138156 1.087781 13 H 4.924304 4.219109 2.780180 3.457193 4.614275 14 O 4.429275 3.658349 3.243316 4.574219 4.848620 15 S 4.662478 3.757734 2.802578 4.251040 4.878266 16 O 4.860945 4.191521 2.994714 3.689262 4.651059 17 H 4.861458 4.632098 3.450773 2.710653 4.053483 18 H 4.604056 3.444695 2.162784 4.229933 4.932768 19 C 2.848659 2.496966 1.459231 1.459196 2.456863 6 7 8 9 10 6 H 0.000000 7 H 4.761230 0.000000 8 H 2.443555 2.490977 0.000000 9 C 1.082773 4.593496 2.665111 0.000000 10 C 3.964855 5.303147 4.633585 2.883623 0.000000 11 H 5.586878 4.305210 5.002685 4.642149 2.659322 12 H 5.927922 2.463832 4.306879 5.315603 4.590589 13 H 3.716497 6.007511 4.922925 2.684654 1.084650 14 O 3.158759 5.112066 3.823052 3.018362 4.141230 15 S 2.783929 5.547857 4.090401 2.311266 3.101366 16 O 3.699155 5.865914 4.820321 2.861140 2.084084 17 H 5.024680 5.924374 5.576101 3.948169 1.083387 18 H 1.800579 5.557016 3.703791 1.083816 2.696229 19 C 3.462495 3.937870 3.471188 2.473863 1.369426 11 12 13 14 15 11 H 0.000000 12 H 2.495527 0.000000 13 H 3.719407 5.569689 0.000000 14 O 5.286700 5.718074 4.315052 0.000000 15 S 4.867768 5.850215 3.048066 1.426443 0.000000 16 O 4.022837 5.564037 2.155906 2.612447 1.453211 17 H 2.462729 4.776035 1.811892 4.789371 3.792796 18 H 4.935602 6.014608 2.103223 3.617469 2.537335 19 C 2.182240 3.456783 2.170695 3.810099 3.158770 16 17 18 19 16 O 0.000000 17 H 2.505875 0.000000 18 H 2.772286 3.721282 0.000000 19 C 2.644566 2.151358 2.792402 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518506 -1.163517 -0.229776 2 6 0 -1.430307 -1.400642 0.540647 3 6 0 -0.486981 -0.338767 0.879533 4 6 0 -1.928079 1.178450 -0.494002 5 6 0 -2.776007 0.158055 -0.763408 6 1 0 0.914897 -1.640907 1.852922 7 1 0 -3.226674 -1.955285 -0.474710 8 1 0 -1.221393 -2.394066 0.936418 9 6 0 0.685638 -0.631385 1.535588 10 6 0 0.142364 2.015447 0.528405 11 1 0 -2.097793 2.177929 -0.895424 12 1 0 -3.658817 0.293314 -1.384392 13 1 0 0.893135 2.035797 1.310962 14 8 0 1.805342 -1.377543 -1.166268 15 16 0 2.059317 -0.281116 -0.289863 16 8 0 1.760559 1.132676 -0.443997 17 1 0 0.077247 2.942042 -0.029187 18 1 0 1.252240 0.112729 2.083233 19 6 0 -0.756309 0.996566 0.356365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6617756 0.8139396 0.6912726 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3448245198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_3_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005971 -0.003775 0.004705 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543891541588E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289969 0.000315413 -0.000264469 2 6 0.000375481 0.000209912 0.000307597 3 6 -0.001521462 0.000496044 -0.000941968 4 6 0.000357669 0.000189142 0.000348883 5 6 -0.000115748 -0.000484354 0.000065572 6 1 -0.000043199 -0.000089600 0.000139419 7 1 0.000006425 -0.000000710 -0.000009347 8 1 0.000008036 -0.000003755 -0.000012885 9 6 0.001609701 -0.000043483 -0.000111253 10 6 0.001847857 0.000287972 -0.000592426 11 1 -0.000000024 -0.000001489 -0.000001896 12 1 0.000006402 -0.000003151 -0.000008092 13 1 -0.000104475 0.000048661 0.000221737 14 8 -0.000047522 -0.000197063 -0.000135080 15 16 0.000093001 -0.001118871 0.000490011 16 8 -0.000997743 0.001626674 0.000371712 17 1 -0.000087182 0.000108984 0.000018911 18 1 -0.000113776 0.000053955 0.000269758 19 6 -0.000983471 -0.001394281 -0.000156183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847857 RMS 0.000584133 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 0.001396450 RMS 0.000353153 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 --- -0.03144 0.00469 0.00598 0.00829 0.01048 Eigenvalues --- 0.01390 0.01781 0.01938 0.02258 0.02311 Eigenvalues --- 0.02580 0.02597 0.02823 0.03045 0.03132 Eigenvalues --- 0.03401 0.05936 0.07039 0.08116 0.08545 Eigenvalues --- 0.09389 0.10345 0.10798 0.10937 0.11146 Eigenvalues --- 0.11262 0.13341 0.14745 0.14895 0.16455 Eigenvalues --- 0.18386 0.23489 0.25921 0.26238 0.26456 Eigenvalues --- 0.26866 0.27297 0.27461 0.27951 0.28033 Eigenvalues --- 0.31419 0.39942 0.41280 0.44218 0.45527 Eigenvalues --- 0.49403 0.59196 0.64694 0.68914 0.71076 Eigenvalues --- 0.83851 Eigenvectors required to have negative eigenvalues: R15 D16 D31 D32 D14 1 -0.71125 0.31656 -0.30456 -0.25864 0.24630 R18 R20 A24 R6 D13 1 -0.17032 0.13146 -0.13072 0.10893 -0.10380 RFO step: Lambda0=1.096287313D-04 Lambda=-3.20770487D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00789236 RMS(Int)= 0.00003381 Iteration 2 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00028 0.00000 -0.00054 -0.00054 2.55860 R2 2.73692 -0.00029 0.00000 0.00078 0.00078 2.73770 R3 2.06006 0.00000 0.00000 -0.00006 -0.00006 2.06000 R4 2.75944 -0.00032 0.00000 0.00089 0.00089 2.76034 R5 2.05900 0.00000 0.00000 0.00006 0.00006 2.05905 R6 2.59868 0.00140 0.00000 -0.00227 -0.00227 2.59641 R7 2.75755 -0.00078 0.00000 0.00259 0.00259 2.76014 R8 2.55831 0.00028 0.00000 -0.00053 -0.00053 2.55777 R9 2.06049 0.00000 0.00000 0.00001 0.00001 2.06051 R10 2.75748 -0.00033 0.00000 0.00109 0.00109 2.75857 R11 2.05561 0.00000 0.00000 0.00008 0.00008 2.05569 R12 2.04614 0.00012 0.00000 -0.00020 -0.00020 2.04594 R13 2.04812 0.00012 0.00000 -0.00024 -0.00024 2.04787 R14 2.04969 0.00009 0.00000 -0.00028 -0.00027 2.04942 R15 3.93835 -0.00111 0.00000 0.04382 0.04382 3.98217 R16 2.04731 0.00009 0.00000 -0.00023 -0.00023 2.04707 R17 2.58784 0.00107 0.00000 -0.00232 -0.00232 2.58552 R18 4.07407 -0.00010 0.00000 0.00873 0.00872 4.08279 R19 2.69559 0.00024 0.00000 -0.00141 -0.00141 2.69418 R20 2.74617 0.00133 0.00000 -0.00335 -0.00335 2.74282 A1 2.10860 -0.00007 0.00000 0.00002 0.00002 2.10862 A2 2.12075 0.00004 0.00000 0.00028 0.00028 2.12102 A3 2.05382 0.00004 0.00000 -0.00029 -0.00029 2.05353 A4 2.12210 -0.00008 0.00000 0.00030 0.00030 2.12240 A5 2.11807 0.00004 0.00000 0.00010 0.00010 2.11817 A6 2.04301 0.00004 0.00000 -0.00040 -0.00040 2.04261 A7 2.10231 0.00028 0.00000 -0.00010 -0.00011 2.10221 A8 2.05219 0.00014 0.00000 -0.00019 -0.00020 2.05199 A9 2.12134 -0.00043 0.00000 0.00096 0.00096 2.12229 A10 2.11782 0.00004 0.00000 0.00015 0.00015 2.11797 A11 2.12349 -0.00009 0.00000 0.00038 0.00037 2.12386 A12 2.04181 0.00005 0.00000 -0.00051 -0.00051 2.04130 A13 2.09796 -0.00007 0.00000 0.00037 0.00037 2.09834 A14 2.05793 0.00003 0.00000 -0.00045 -0.00045 2.05748 A15 2.12727 0.00004 0.00000 0.00008 0.00008 2.12734 A16 2.11619 -0.00002 0.00000 0.00212 0.00209 2.11829 A17 2.14213 -0.00009 0.00000 0.00133 0.00130 2.14343 A18 1.96204 0.00000 0.00000 0.00128 0.00125 1.96329 A19 1.97892 -0.00008 0.00000 -0.00037 -0.00038 1.97854 A20 2.16377 -0.00003 0.00000 0.00046 0.00045 2.16422 A21 1.74041 0.00067 0.00000 0.00964 0.00964 1.75005 A22 1.70699 -0.00094 0.00000 -0.00280 -0.00281 1.70418 A23 2.13204 0.00011 0.00000 0.00103 0.00102 2.13306 A24 2.27316 0.00003 0.00000 0.00502 0.00502 2.27818 A25 2.12026 -0.00054 0.00000 -0.00237 -0.00240 2.11786 A26 1.98659 -0.00040 0.00000 0.00118 0.00122 1.98781 A27 2.06146 0.00017 0.00000 -0.00074 -0.00075 2.06071 A28 2.11144 -0.00066 0.00000 0.00127 0.00127 2.11270 A29 2.10302 0.00048 0.00000 0.00015 0.00015 2.10317 D1 0.01505 0.00003 0.00000 -0.00039 -0.00039 0.01466 D2 -3.12815 0.00007 0.00000 -0.00039 -0.00039 -3.12854 D3 -3.13201 -0.00002 0.00000 -0.00027 -0.00027 -3.13228 D4 0.00797 0.00002 0.00000 -0.00026 -0.00026 0.00770 D5 -0.00257 -0.00002 0.00000 0.00124 0.00125 -0.00132 D6 3.13153 -0.00004 0.00000 0.00139 0.00139 3.13292 D7 -3.13889 0.00002 0.00000 0.00112 0.00112 -3.13777 D8 -0.00479 0.00001 0.00000 0.00127 0.00127 -0.00352 D9 -3.01433 0.00013 0.00000 -0.00875 -0.00875 -3.02308 D10 -0.00071 0.00002 0.00000 -0.00288 -0.00288 -0.00360 D11 0.12881 0.00009 0.00000 -0.00876 -0.00876 0.12006 D12 -3.14076 -0.00002 0.00000 -0.00289 -0.00289 3.13954 D13 -0.04788 -0.00015 0.00000 0.00126 0.00127 -0.04661 D14 -2.78765 0.00020 0.00000 -0.01355 -0.01356 -2.80121 D15 -3.05634 -0.00007 0.00000 -0.00475 -0.00475 -3.06109 D16 0.48708 0.00027 0.00000 -0.01957 -0.01957 0.46750 D17 -0.02468 -0.00007 0.00000 0.00523 0.00522 -0.01946 D18 -3.03761 -0.00003 0.00000 -0.00079 -0.00080 -3.03841 D19 2.98745 -0.00014 0.00000 0.01108 0.01108 2.99853 D20 -0.02548 -0.00009 0.00000 0.00506 0.00506 -0.02042 D21 3.12920 -0.00001 0.00000 0.00028 0.00028 3.12948 D22 -0.00460 0.00000 0.00000 0.00013 0.00013 -0.00447 D23 -0.02444 -0.00003 0.00000 0.00132 0.00132 -0.02312 D24 3.12495 -0.00002 0.00000 0.00117 0.00117 3.12612 D25 0.03789 0.00008 0.00000 -0.00460 -0.00460 0.03329 D26 3.05147 -0.00005 0.00000 0.00148 0.00148 3.05294 D27 -3.11525 0.00006 0.00000 -0.00360 -0.00359 -3.11884 D28 -0.10167 -0.00007 0.00000 0.00248 0.00248 -0.09919 D29 -2.87497 0.00005 0.00000 0.00117 0.00117 -2.87380 D30 -0.69948 0.00007 0.00000 0.00416 0.00415 -0.69533 D31 -0.39273 -0.00031 0.00000 0.02008 0.02008 -0.37265 D32 2.88058 -0.00024 0.00000 0.01398 0.01397 2.89455 D33 1.03519 -0.00042 0.00000 0.00007 0.00008 1.03527 D34 -1.97468 -0.00035 0.00000 -0.00603 -0.00603 -1.98071 D35 2.89751 -0.00021 0.00000 0.01029 0.01029 2.90780 D36 -0.11236 -0.00014 0.00000 0.00419 0.00419 -0.10818 D37 1.78226 -0.00001 0.00000 -0.00222 -0.00219 1.78007 D38 2.34770 -0.00001 0.00000 -0.00487 -0.00489 2.34281 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.028103 0.001800 NO RMS Displacement 0.007887 0.001200 NO Predicted change in Energy= 3.895769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365382 -0.571741 0.004659 2 6 0 -0.281527 -0.788690 0.786566 3 6 0 0.645326 0.288041 1.126066 4 6 0 -0.803319 1.775998 -0.273319 5 6 0 -1.635483 0.742709 -0.541309 6 1 0 2.046891 -0.985289 2.137430 7 1 0 -2.060947 -1.374380 -0.240878 8 1 0 -0.063270 -1.776232 1.191980 9 6 0 1.809529 0.016853 1.803458 10 6 0 1.247256 2.648021 0.758735 11 1 0 -0.982868 2.770131 -0.683656 12 1 0 -2.515111 0.861487 -1.170203 13 1 0 2.000312 2.678508 1.538564 14 8 0 2.976676 -0.754993 -0.890955 15 16 0 3.210377 0.355123 -0.027452 16 8 0 2.903581 1.763511 -0.197734 17 1 0 1.171428 3.572034 0.198456 18 1 0 2.367010 0.775546 2.340094 19 6 0 0.365377 1.616207 0.586652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353952 0.000000 3 C 2.457585 1.460707 0.000000 4 C 2.430034 2.823694 2.504170 0.000000 5 C 1.448728 2.437546 2.861635 1.353515 0.000000 6 H 4.045163 2.699077 2.146767 4.643287 4.870472 7 H 1.090105 2.136589 3.457759 3.392280 2.180216 8 H 2.134485 1.089604 2.183501 3.913198 3.438199 9 C 3.696238 2.460789 1.373962 3.772873 4.230001 10 C 4.214425 3.761507 2.463079 2.455691 3.691953 11 H 3.433395 3.913903 3.476619 1.090373 2.134622 12 H 2.180898 3.397194 3.948424 2.137981 1.087824 13 H 4.923909 4.218264 2.778574 3.458004 4.614347 14 O 4.437248 3.664846 3.254456 4.590834 4.861828 15 S 4.668798 3.763553 2.813288 4.264868 4.888419 16 O 4.870155 4.198511 3.004858 3.707692 4.665103 17 H 4.862493 4.633883 3.452804 2.710709 4.053528 18 H 4.604366 3.446017 2.162341 4.228690 4.931887 19 C 2.849799 2.498395 1.460604 1.459772 2.457384 6 7 8 9 10 6 H 0.000000 7 H 4.762570 0.000000 8 H 2.443818 2.491040 0.000000 9 C 1.082666 4.592975 2.663913 0.000000 10 C 3.967513 5.303126 4.634566 2.886286 0.000000 11 H 5.589378 4.305262 5.003308 4.643679 2.658732 12 H 5.929829 2.463536 4.306854 5.315879 4.589979 13 H 3.712710 6.007174 4.921707 2.681599 1.084507 14 O 3.176264 5.117019 3.823979 3.036090 4.158471 15 S 2.799485 5.551900 4.092243 2.330029 3.119185 16 O 3.707130 5.873224 4.823204 2.872722 2.107274 17 H 5.029438 5.925224 5.578129 3.952533 1.083264 18 H 1.801136 5.557913 3.706211 1.083688 2.694570 19 C 3.464128 3.938967 3.472578 2.474697 1.368198 11 12 13 14 15 11 H 0.000000 12 H 2.495480 0.000000 13 H 3.721024 5.570281 0.000000 14 O 5.305418 5.731553 4.317960 0.000000 15 S 4.883254 5.860332 3.052012 1.425697 0.000000 16 O 4.043994 5.578671 2.160519 2.613190 1.451440 17 H 2.462146 4.776072 1.811443 4.813409 3.815346 18 H 4.933874 6.013707 2.097184 3.626834 2.548195 19 C 2.182427 3.457362 2.169708 3.824237 3.171984 16 17 18 19 16 O 0.000000 17 H 2.535365 0.000000 18 H 2.775708 3.719728 0.000000 19 C 2.660722 2.150739 2.790664 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515246 -1.172291 -0.231536 2 6 0 -1.427805 -1.401988 0.541703 3 6 0 -0.490565 -0.334276 0.881173 4 6 0 -1.937338 1.172750 -0.499618 5 6 0 -2.779083 0.147345 -0.767971 6 1 0 0.908133 -1.624046 1.875532 7 1 0 -3.218503 -1.968216 -0.477019 8 1 0 -1.214287 -2.393514 0.939851 9 6 0 0.676104 -0.618198 1.549038 10 6 0 0.126697 2.023232 0.523541 11 1 0 -2.112133 2.170604 -0.902914 12 1 0 -3.662016 0.276437 -1.390166 13 1 0 0.885213 2.043460 1.298396 14 8 0 1.819152 -1.382920 -1.157709 15 16 0 2.067069 -0.279697 -0.289349 16 8 0 1.769788 1.131937 -0.449315 17 1 0 0.054075 2.951073 -0.030805 18 1 0 1.242918 0.133107 2.086291 19 6 0 -0.764101 0.999111 0.351438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6564558 0.8099108 0.6883067 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9922588020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_3_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002391 0.001036 -0.001381 Ang= 0.34 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) = -0.540987886427E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054576 -0.000064404 0.000052036 2 6 -0.000074804 -0.000043208 -0.000057853 3 6 0.000278298 -0.000106560 0.000168356 4 6 -0.000078202 -0.000035558 -0.000076675 5 6 0.000022699 0.000098783 -0.000014334 6 1 0.000011723 0.000014534 -0.000019492 7 1 -0.000001576 -0.000000312 0.000000768 8 1 -0.000000187 -0.000000238 0.000001166 9 6 -0.000299435 -0.000005074 0.000050103 10 6 -0.000438193 -0.000028769 0.000174335 11 1 -0.000000174 0.000001157 0.000000530 12 1 -0.000001947 0.000000427 0.000001574 13 1 0.000035100 -0.000014672 -0.000054032 14 8 0.000011028 0.000031947 0.000023759 15 16 -0.000029465 0.000241999 -0.000067777 16 8 0.000215732 -0.000346180 -0.000110000 17 1 0.000029084 -0.000027271 -0.000005769 18 1 0.000040406 -0.000013055 -0.000070773 19 6 0.000225336 0.000296454 0.000004077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438193 RMS 0.000123785 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 0.000274879 RMS 0.000068900 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 --- -0.03973 0.00463 0.00626 0.00832 0.01048 Eigenvalues --- 0.01386 0.01780 0.01943 0.02258 0.02313 Eigenvalues --- 0.02584 0.02601 0.02837 0.03045 0.03172 Eigenvalues --- 0.03410 0.05944 0.07044 0.08127 0.08549 Eigenvalues --- 0.09391 0.10346 0.10798 0.10937 0.11146 Eigenvalues --- 0.11262 0.13347 0.14745 0.14897 0.16456 Eigenvalues --- 0.18388 0.23494 0.25925 0.26238 0.26457 Eigenvalues --- 0.26868 0.27299 0.27461 0.27952 0.28033 Eigenvalues --- 0.31423 0.39941 0.41280 0.44212 0.45514 Eigenvalues --- 0.49403 0.59197 0.64694 0.68914 0.71076 Eigenvalues --- 0.83854 Eigenvectors required to have negative eigenvalues: R15 D16 D31 D32 D14 1 -0.71043 0.31259 -0.30301 -0.25676 0.24458 R18 R20 A24 R6 D13 1 -0.16620 0.14076 -0.13049 0.11685 -0.10407 RFO step: Lambda0=4.156833753D-06 Lambda=-1.10509016D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140144 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55860 -0.00005 0.00000 0.00012 0.00012 2.55872 R2 2.73770 0.00006 0.00000 -0.00016 -0.00016 2.73754 R3 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R4 2.76034 0.00007 0.00000 -0.00021 -0.00021 2.76013 R5 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.59641 -0.00023 0.00000 0.00055 0.00055 2.59697 R7 2.76014 0.00018 0.00000 -0.00048 -0.00048 2.75967 R8 2.55777 -0.00006 0.00000 0.00011 0.00011 2.55789 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75857 0.00008 0.00000 -0.00021 -0.00021 2.75836 R11 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R12 2.04594 -0.00002 0.00000 0.00007 0.00007 2.04601 R13 2.04787 -0.00002 0.00000 0.00006 0.00006 2.04793 R14 2.04942 -0.00002 0.00000 0.00006 0.00006 2.04948 R15 3.98217 0.00024 0.00000 -0.00766 -0.00766 3.97451 R16 2.04707 -0.00002 0.00000 0.00003 0.00003 2.04710 R17 2.58552 -0.00023 0.00000 0.00044 0.00044 2.58595 R18 4.08279 0.00002 0.00000 -0.00101 -0.00101 4.08178 R19 2.69418 -0.00004 0.00000 0.00031 0.00031 2.69449 R20 2.74282 -0.00027 0.00000 0.00068 0.00068 2.74350 A1 2.10862 0.00002 0.00000 0.00000 0.00000 2.10862 A2 2.12102 -0.00001 0.00000 -0.00006 -0.00006 2.12096 A3 2.05353 -0.00001 0.00000 0.00006 0.00006 2.05359 A4 2.12240 0.00002 0.00000 -0.00007 -0.00007 2.12233 A5 2.11817 -0.00001 0.00000 -0.00002 -0.00002 2.11815 A6 2.04261 -0.00001 0.00000 0.00009 0.00009 2.04270 A7 2.10221 -0.00006 0.00000 0.00004 0.00004 2.10224 A8 2.05199 -0.00003 0.00000 0.00005 0.00005 2.05204 A9 2.12229 0.00010 0.00000 -0.00020 -0.00020 2.12209 A10 2.11797 -0.00001 0.00000 -0.00002 -0.00002 2.11796 A11 2.12386 0.00002 0.00000 -0.00009 -0.00009 2.12377 A12 2.04130 -0.00001 0.00000 0.00010 0.00010 2.04140 A13 2.09834 0.00002 0.00000 -0.00006 -0.00006 2.09828 A14 2.05748 -0.00001 0.00000 0.00008 0.00008 2.05756 A15 2.12734 -0.00001 0.00000 -0.00002 -0.00002 2.12732 A16 2.11829 0.00001 0.00000 -0.00041 -0.00041 2.11788 A17 2.14343 0.00003 0.00000 -0.00022 -0.00022 2.14322 A18 1.96329 -0.00001 0.00000 -0.00028 -0.00028 1.96301 A19 1.97854 0.00001 0.00000 0.00005 0.00005 1.97859 A20 2.16422 0.00002 0.00000 -0.00007 -0.00007 2.16415 A21 1.75005 -0.00011 0.00000 -0.00180 -0.00180 1.74825 A22 1.70418 0.00015 0.00000 0.00003 0.00003 1.70421 A23 2.13306 -0.00002 0.00000 -0.00012 -0.00012 2.13294 A24 2.27818 0.00000 0.00000 -0.00097 -0.00097 2.27721 A25 2.11786 0.00007 0.00000 0.00028 0.00028 2.11814 A26 1.98781 0.00005 0.00000 -0.00093 -0.00093 1.98688 A27 2.06071 -0.00004 0.00000 0.00015 0.00015 2.06086 A28 2.11270 0.00014 0.00000 -0.00026 -0.00026 2.11244 A29 2.10317 -0.00010 0.00000 0.00002 0.00002 2.10318 D1 0.01466 -0.00001 0.00000 0.00006 0.00006 0.01472 D2 -3.12854 -0.00001 0.00000 0.00013 0.00013 -3.12841 D3 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D4 0.00770 0.00000 0.00000 0.00008 0.00008 0.00779 D5 -0.00132 0.00000 0.00000 -0.00022 -0.00022 -0.00154 D6 3.13292 0.00001 0.00000 -0.00025 -0.00025 3.13268 D7 -3.13777 0.00000 0.00000 -0.00018 -0.00018 -3.13794 D8 -0.00352 0.00000 0.00000 -0.00021 -0.00021 -0.00373 D9 -3.02308 -0.00002 0.00000 0.00154 0.00154 -3.02154 D10 -0.00360 0.00000 0.00000 0.00052 0.00052 -0.00308 D11 0.12006 -0.00002 0.00000 0.00148 0.00148 0.12153 D12 3.13954 0.00000 0.00000 0.00045 0.00045 3.13999 D13 -0.04661 0.00002 0.00000 -0.00048 -0.00048 -0.04709 D14 -2.80121 -0.00006 0.00000 0.00245 0.00245 -2.79875 D15 -3.06109 0.00001 0.00000 0.00057 0.00057 -3.06052 D16 0.46750 -0.00007 0.00000 0.00350 0.00350 0.47100 D17 -0.01946 0.00001 0.00000 -0.00092 -0.00092 -0.02037 D18 -3.03841 0.00000 0.00000 -0.00004 -0.00004 -3.03845 D19 2.99853 0.00002 0.00000 -0.00194 -0.00194 2.99659 D20 -0.02042 0.00001 0.00000 -0.00106 -0.00106 -0.02148 D21 3.12948 0.00001 0.00000 -0.00006 -0.00006 3.12942 D22 -0.00447 0.00000 0.00000 -0.00003 -0.00003 -0.00449 D23 -0.02312 0.00001 0.00000 -0.00022 -0.00022 -0.02334 D24 3.12612 0.00000 0.00000 -0.00019 -0.00019 3.12593 D25 0.03329 -0.00001 0.00000 0.00080 0.00080 0.03409 D26 3.05294 0.00002 0.00000 -0.00009 -0.00009 3.05285 D27 -3.11884 -0.00001 0.00000 0.00064 0.00064 -3.11820 D28 -0.09919 0.00002 0.00000 -0.00026 -0.00026 -0.09945 D29 -2.87380 -0.00002 0.00000 -0.00151 -0.00151 -2.87531 D30 -0.69533 -0.00003 0.00000 -0.00215 -0.00215 -0.69748 D31 -0.37265 0.00008 0.00000 -0.00309 -0.00309 -0.37574 D32 2.89455 0.00006 0.00000 -0.00220 -0.00220 2.89235 D33 1.03527 0.00006 0.00000 0.00042 0.00042 1.03568 D34 -1.98071 0.00005 0.00000 0.00131 0.00131 -1.97941 D35 2.90780 0.00002 0.00000 -0.00181 -0.00181 2.90599 D36 -0.10818 0.00001 0.00000 -0.00092 -0.00092 -0.10910 D37 1.78007 0.00001 0.00000 0.00168 0.00168 1.78175 D38 2.34281 0.00000 0.00000 0.00182 0.00182 2.34463 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.006264 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy= 1.526087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365500 -0.571616 0.004964 2 6 0 -0.281630 -0.788613 0.786951 3 6 0 0.645425 0.287951 1.125953 4 6 0 -0.802726 1.775804 -0.273699 5 6 0 -1.635184 0.742623 -0.541496 6 1 0 2.048057 -0.985895 2.135299 7 1 0 -2.061285 -1.374183 -0.240217 8 1 0 -0.063635 -1.776093 1.192649 9 6 0 1.810722 0.016499 1.801949 10 6 0 1.247968 2.647561 0.758618 11 1 0 -0.981900 2.769834 -0.684447 12 1 0 -2.514645 0.861463 -1.170600 13 1 0 1.999475 2.678904 1.539947 14 8 0 2.975665 -0.753990 -0.889521 15 16 0 3.208695 0.356369 -0.025877 16 8 0 2.900266 1.764626 -0.197353 17 1 0 1.173171 3.570977 0.197190 18 1 0 2.367410 0.774712 2.340148 19 6 0 0.365508 1.615910 0.586694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354018 0.000000 3 C 2.457496 1.460596 0.000000 4 C 2.429969 2.823607 2.503971 0.000000 5 C 1.448645 2.437532 2.861518 1.353575 0.000000 6 H 4.045037 2.698963 2.146821 4.642975 4.870243 7 H 1.090112 2.136619 3.457656 3.392272 2.180183 8 H 2.134529 1.089601 2.183458 3.913107 3.438161 9 C 3.696406 2.460968 1.374255 3.772742 4.230042 10 C 4.214416 3.761351 2.462875 2.455806 3.692106 11 H 3.433325 3.913813 3.476417 1.090372 2.134665 12 H 2.180872 3.397221 3.948305 2.138017 1.087818 13 H 4.923932 4.218307 2.778758 3.457923 4.614361 14 O 4.436110 3.663567 3.252352 4.588609 4.860133 15 S 4.667479 3.762185 2.811004 4.262360 4.886534 16 O 4.867825 4.196706 3.002668 3.703796 4.661891 17 H 4.862394 4.633604 3.452445 2.710821 4.053652 18 H 4.604378 3.445840 2.162508 4.228965 4.932105 19 C 2.849573 2.498123 1.460352 1.459662 2.457277 6 7 8 9 10 6 H 0.000000 7 H 4.762409 0.000000 8 H 2.443817 2.491033 0.000000 9 C 1.082702 4.593134 2.664178 0.000000 10 C 3.967039 5.303136 4.634371 2.885778 0.000000 11 H 5.589016 4.305262 5.003213 4.643464 2.658891 12 H 5.929583 2.463587 4.306866 5.315902 4.590129 13 H 3.713160 6.007185 4.921791 2.681915 1.084537 14 O 3.172345 5.116356 3.823279 3.032285 4.155941 15 S 2.796325 5.550985 4.091496 2.326110 3.115998 16 O 3.705791 5.871197 4.822188 2.870585 2.103222 17 H 5.028596 5.925169 5.577793 3.951713 1.083279 18 H 1.801024 5.557821 3.705852 1.083719 2.694801 19 C 3.463891 3.938752 3.472323 2.474592 1.368428 11 12 13 14 15 11 H 0.000000 12 H 2.495502 0.000000 13 H 3.720859 5.570228 0.000000 14 O 5.302991 5.729939 4.317409 0.000000 15 S 4.880534 5.858509 3.050933 1.425861 0.000000 16 O 4.039668 5.575319 2.159986 2.613084 1.451799 17 H 2.462407 4.776222 1.811510 4.809913 3.811407 18 H 4.934224 6.013929 2.098010 3.624592 2.545751 19 C 2.182395 3.457247 2.169906 3.822114 3.169448 16 17 18 19 16 O 0.000000 17 H 2.530104 0.000000 18 H 2.775388 3.719889 0.000000 19 C 2.657413 2.150888 2.791026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515566 -1.171096 -0.231249 2 6 0 -1.427831 -1.401985 0.541337 3 6 0 -0.489718 -0.335160 0.880703 4 6 0 -1.935977 1.173569 -0.498407 5 6 0 -2.778633 0.148891 -0.766976 6 1 0 0.909914 -1.626912 1.871283 7 1 0 -3.219541 -1.966416 -0.476669 8 1 0 -1.214844 -2.393873 0.938858 9 6 0 0.678233 -0.620441 1.546347 10 6 0 0.129093 2.021970 0.524668 11 1 0 -2.110129 2.171730 -0.901218 12 1 0 -3.661652 0.278970 -1.388832 13 1 0 0.886476 2.042068 1.300677 14 8 0 1.817389 -1.382148 -1.158626 15 16 0 2.065596 -0.279503 -0.289347 16 8 0 1.767263 1.132292 -0.449199 17 1 0 0.057651 2.949698 -0.030047 18 1 0 1.244887 0.129674 2.085492 19 6 0 -0.762855 0.998580 0.352344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574632 0.8107073 0.6888351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0584879650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_3_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000408 -0.000201 0.000153 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) = -0.540825526883E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001419 -0.000002058 0.000001654 2 6 -0.000001919 -0.000001100 -0.000002069 3 6 0.000004132 -0.000003037 0.000003911 4 6 -0.000002979 -0.000001023 -0.000003247 5 6 0.000001046 0.000003362 -0.000000587 6 1 0.000000179 -0.000000225 0.000000423 7 1 -0.000000067 -0.000000031 -0.000000018 8 1 0.000000127 -0.000000140 -0.000000122 9 6 -0.000007330 -0.000001073 0.000005386 10 6 -0.000021781 -0.000000003 0.000007012 11 1 -0.000000032 0.000000092 0.000000086 12 1 -0.000000148 0.000000006 0.000000054 13 1 0.000002378 -0.000001435 -0.000004625 14 8 0.000000270 -0.000000293 -0.000000530 15 16 0.000000210 0.000008598 -0.000007257 16 8 0.000012088 -0.000011838 -0.000000809 17 1 0.000000953 -0.000001792 -0.000000439 18 1 0.000001268 0.000000807 -0.000001262 19 6 0.000010186 0.000011182 0.000002440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021781 RMS 0.000004932 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 0.000014553 RMS 0.000003887 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 --- -0.03720 0.00456 0.00632 0.00834 0.01047 Eigenvalues --- 0.01370 0.01776 0.01945 0.02256 0.02312 Eigenvalues --- 0.02567 0.02604 0.02844 0.03045 0.03182 Eigenvalues --- 0.03418 0.05951 0.07043 0.08132 0.08549 Eigenvalues --- 0.09391 0.10347 0.10798 0.10937 0.11146 Eigenvalues --- 0.11262 0.13348 0.14745 0.14898 0.16456 Eigenvalues --- 0.18389 0.23493 0.25925 0.26238 0.26457 Eigenvalues --- 0.26868 0.27299 0.27461 0.27952 0.28033 Eigenvalues --- 0.31485 0.39941 0.41283 0.44212 0.45543 Eigenvalues --- 0.49405 0.59195 0.64694 0.68913 0.71076 Eigenvalues --- 0.83858 Eigenvectors required to have negative eigenvalues: R15 D16 D31 D32 D14 1 -0.71427 0.31091 -0.30248 -0.25439 0.24184 R18 R20 A24 R6 D13 1 -0.17413 0.13748 -0.12890 0.11437 -0.10322 RFO step: Lambda0=1.195639114D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012002 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76013 0.00000 0.00000 -0.00002 -0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.59697 0.00000 0.00000 0.00004 0.00004 2.59701 R7 2.75967 0.00001 0.00000 -0.00003 -0.00003 2.75963 R8 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R13 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R14 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R15 3.97451 0.00001 0.00000 -0.00039 -0.00039 3.97412 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.58595 -0.00001 0.00000 0.00003 0.00003 2.58598 R18 4.08178 0.00000 0.00000 -0.00029 -0.00029 4.08149 R19 2.69449 0.00000 0.00000 0.00002 0.00002 2.69451 R20 2.74350 -0.00001 0.00000 0.00005 0.00005 2.74355 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A8 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A9 2.12209 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A11 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A12 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A13 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A15 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A16 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A17 2.14322 0.00000 0.00000 -0.00003 -0.00003 2.14319 A18 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A19 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A20 2.16415 0.00000 0.00000 0.00000 0.00000 2.16415 A21 1.74825 -0.00001 0.00000 -0.00007 -0.00007 1.74818 A22 1.70421 0.00001 0.00000 0.00008 0.00008 1.70430 A23 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13293 A24 2.27721 0.00000 0.00000 -0.00006 -0.00006 2.27715 A25 2.11814 0.00001 0.00000 0.00003 0.00003 2.11817 A26 1.98688 0.00001 0.00000 0.00014 0.00014 1.98702 A27 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A28 2.11244 0.00001 0.00000 0.00000 0.00000 2.11244 A29 2.10318 -0.00001 0.00000 -0.00001 -0.00001 2.10317 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00001 0.00001 0.00779 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13266 D7 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D8 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00374 D9 -3.02154 0.00000 0.00000 0.00010 0.00010 -3.02144 D10 -0.00308 0.00000 0.00000 0.00003 0.00003 -0.00305 D11 0.12153 0.00000 0.00000 0.00009 0.00009 0.12162 D12 3.13999 0.00000 0.00000 0.00002 0.00002 3.14001 D13 -0.04709 0.00000 0.00000 -0.00006 -0.00006 -0.04715 D14 -2.79875 0.00000 0.00000 0.00013 0.00013 -2.79863 D15 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D16 0.47100 0.00000 0.00000 0.00019 0.00019 0.47120 D17 -0.02037 0.00000 0.00000 -0.00005 -0.00005 -0.02043 D18 -3.03845 0.00000 0.00000 -0.00001 -0.00001 -3.03845 D19 2.99659 0.00000 0.00000 -0.00012 -0.00012 2.99648 D20 -0.02148 0.00000 0.00000 -0.00007 -0.00007 -0.02155 D21 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D22 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D23 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02335 D24 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D25 0.03409 0.00000 0.00000 0.00004 0.00004 0.03414 D26 3.05285 0.00000 0.00000 0.00000 0.00000 3.05285 D27 -3.11820 0.00000 0.00000 0.00003 0.00003 -3.11817 D28 -0.09945 0.00000 0.00000 -0.00001 -0.00001 -0.09946 D29 -2.87531 0.00000 0.00000 0.00030 0.00030 -2.87501 D30 -0.69748 0.00000 0.00000 0.00029 0.00029 -0.69719 D31 -0.37574 0.00001 0.00000 -0.00017 -0.00017 -0.37591 D32 2.89235 0.00000 0.00000 -0.00012 -0.00012 2.89224 D33 1.03568 0.00001 0.00000 -0.00008 -0.00008 1.03560 D34 -1.97941 0.00001 0.00000 -0.00003 -0.00003 -1.97944 D35 2.90599 0.00000 0.00000 -0.00011 -0.00011 2.90588 D36 -0.10910 0.00000 0.00000 -0.00006 -0.00006 -0.10917 D37 1.78175 0.00000 0.00000 -0.00027 -0.00027 1.78148 D38 2.34463 0.00000 0.00000 -0.00017 -0.00017 2.34446 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy= 3.415983D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,9) 1.3743 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4604 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,19) 1.4597 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0827 -DE/DX = 0.0 ! ! R13 R(9,18) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0845 -DE/DX = 0.0 ! ! R15 R(10,16) 2.1032 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R17 R(10,19) 1.3684 -DE/DX = 0.0 ! ! R18 R(13,16) 2.16 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5223 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.6619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6006 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0384 -DE/DX = 0.0 ! ! A7 A(2,3,9) 120.4495 -DE/DX = 0.0 ! ! A8 A(2,3,19) 117.5734 -DE/DX = 0.0 ! ! A9 A(9,3,19) 121.5871 -DE/DX = 0.0 ! ! A10 A(5,4,11) 121.3501 -DE/DX = 0.0 ! ! A11 A(5,4,19) 121.6833 -DE/DX = 0.0 ! ! A12 A(11,4,19) 116.9637 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2223 -DE/DX = 0.0 ! ! A14 A(1,5,12) 117.8896 -DE/DX = 0.0 ! ! A15 A(4,5,12) 121.8866 -DE/DX = 0.0 ! ! A16 A(3,9,6) 121.3457 -DE/DX = 0.0 ! ! A17 A(3,9,18) 122.7973 -DE/DX = 0.0 ! ! A18 A(6,9,18) 112.4724 -DE/DX = 0.0 ! ! A19 A(13,10,17) 113.3648 -DE/DX = 0.0 ! ! A20 A(13,10,19) 123.9969 -DE/DX = 0.0 ! ! A21 A(16,10,17) 100.1675 -DE/DX = 0.0 ! ! A22 A(16,10,19) 97.6443 -DE/DX = 0.0 ! ! A23 A(17,10,19) 122.2084 -DE/DX = 0.0 ! ! A24 A(14,15,16) 130.4747 -DE/DX = 0.0 ! ! A25 A(10,16,15) 121.3607 -DE/DX = 0.0 ! ! A26 A(13,16,15) 113.84 -DE/DX = 0.0 ! ! A27 A(3,19,4) 118.0786 -DE/DX = 0.0 ! ! A28 A(3,19,10) 121.0341 -DE/DX = 0.0 ! ! A29 A(4,19,10) 120.5036 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.8432 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -179.245 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4657 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4462 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0882 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.4891 -DE/DX = 0.0 ! ! D7 D(7,1,5,4) -179.7909 -DE/DX = 0.0 ! ! D8 D(7,1,5,12) -0.2136 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -173.1212 -DE/DX = 0.0 ! ! D10 D(1,2,3,19) -0.1765 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 6.9633 -DE/DX = 0.0 ! ! D12 D(8,2,3,19) 179.9081 -DE/DX = 0.0 ! ! D13 D(2,3,9,6) -2.6981 -DE/DX = 0.0 ! ! D14 D(2,3,9,18) -160.3568 -DE/DX = 0.0 ! ! D15 D(19,3,9,6) -175.3549 -DE/DX = 0.0 ! ! D16 D(19,3,9,18) 26.9863 -DE/DX = 0.0 ! ! D17 D(2,3,19,4) -1.1674 -DE/DX = 0.0 ! ! D18 D(2,3,19,10) -174.0903 -DE/DX = 0.0 ! ! D19 D(9,3,19,4) 171.6922 -DE/DX = 0.0 ! ! D20 D(9,3,19,10) -1.2307 -DE/DX = 0.0 ! ! D21 D(11,4,5,1) 179.3025 -DE/DX = 0.0 ! ! D22 D(11,4,5,12) -0.2575 -DE/DX = 0.0 ! ! D23 D(19,4,5,1) -1.3374 -DE/DX = 0.0 ! ! D24 D(19,4,5,12) 179.1026 -DE/DX = 0.0 ! ! D25 D(5,4,19,3) 1.9534 -DE/DX = 0.0 ! ! D26 D(5,4,19,10) 174.9153 -DE/DX = 0.0 ! ! D27 D(11,4,19,3) -178.6598 -DE/DX = 0.0 ! ! D28 D(11,4,19,10) -5.6978 -DE/DX = 0.0 ! ! D29 D(17,10,16,15) -164.7429 -DE/DX = 0.0 ! ! D30 D(19,10,16,15) -39.9627 -DE/DX = 0.0 ! ! D31 D(13,10,19,3) -21.5284 -DE/DX = 0.0 ! ! D32 D(13,10,19,4) 165.7197 -DE/DX = 0.0 ! ! D33 D(16,10,19,3) 59.3403 -DE/DX = 0.0 ! ! D34 D(16,10,19,4) -113.4116 -DE/DX = 0.0 ! ! D35 D(17,10,19,3) 166.5008 -DE/DX = 0.0 ! ! D36 D(17,10,19,4) -6.2511 -DE/DX = 0.0 ! ! D37 D(14,15,16,10) 102.0867 -DE/DX = 0.0 ! ! D38 D(14,15,16,13) 134.3373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365500 -0.571616 0.004964 2 6 0 -0.281630 -0.788613 0.786951 3 6 0 0.645425 0.287951 1.125953 4 6 0 -0.802726 1.775804 -0.273699 5 6 0 -1.635184 0.742623 -0.541496 6 1 0 2.048057 -0.985895 2.135299 7 1 0 -2.061285 -1.374183 -0.240217 8 1 0 -0.063635 -1.776093 1.192649 9 6 0 1.810722 0.016499 1.801949 10 6 0 1.247968 2.647561 0.758618 11 1 0 -0.981900 2.769834 -0.684447 12 1 0 -2.514645 0.861463 -1.170600 13 1 0 1.999475 2.678904 1.539947 14 8 0 2.975665 -0.753990 -0.889521 15 16 0 3.208695 0.356369 -0.025877 16 8 0 2.900266 1.764626 -0.197353 17 1 0 1.173171 3.570977 0.197190 18 1 0 2.367410 0.774712 2.340148 19 6 0 0.365508 1.615910 0.586694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354018 0.000000 3 C 2.457496 1.460596 0.000000 4 C 2.429969 2.823607 2.503971 0.000000 5 C 1.448645 2.437532 2.861518 1.353575 0.000000 6 H 4.045037 2.698963 2.146821 4.642975 4.870243 7 H 1.090112 2.136619 3.457656 3.392272 2.180183 8 H 2.134529 1.089601 2.183458 3.913107 3.438161 9 C 3.696406 2.460968 1.374255 3.772742 4.230042 10 C 4.214416 3.761351 2.462875 2.455806 3.692106 11 H 3.433325 3.913813 3.476417 1.090372 2.134665 12 H 2.180872 3.397221 3.948305 2.138017 1.087818 13 H 4.923932 4.218307 2.778758 3.457923 4.614361 14 O 4.436110 3.663567 3.252352 4.588609 4.860133 15 S 4.667479 3.762185 2.811004 4.262360 4.886534 16 O 4.867825 4.196706 3.002668 3.703796 4.661891 17 H 4.862394 4.633604 3.452445 2.710821 4.053652 18 H 4.604378 3.445840 2.162508 4.228965 4.932105 19 C 2.849573 2.498123 1.460352 1.459662 2.457277 6 7 8 9 10 6 H 0.000000 7 H 4.762409 0.000000 8 H 2.443817 2.491033 0.000000 9 C 1.082702 4.593134 2.664178 0.000000 10 C 3.967039 5.303136 4.634371 2.885778 0.000000 11 H 5.589016 4.305262 5.003213 4.643464 2.658891 12 H 5.929583 2.463587 4.306866 5.315902 4.590129 13 H 3.713160 6.007185 4.921791 2.681915 1.084537 14 O 3.172345 5.116356 3.823279 3.032285 4.155941 15 S 2.796325 5.550985 4.091496 2.326110 3.115998 16 O 3.705791 5.871197 4.822188 2.870585 2.103222 17 H 5.028596 5.925169 5.577793 3.951713 1.083279 18 H 1.801024 5.557821 3.705852 1.083719 2.694801 19 C 3.463891 3.938752 3.472323 2.474592 1.368428 11 12 13 14 15 11 H 0.000000 12 H 2.495502 0.000000 13 H 3.720859 5.570228 0.000000 14 O 5.302991 5.729939 4.317409 0.000000 15 S 4.880534 5.858509 3.050933 1.425861 0.000000 16 O 4.039668 5.575319 2.159986 2.613084 1.451799 17 H 2.462407 4.776222 1.811510 4.809913 3.811407 18 H 4.934224 6.013929 2.098010 3.624592 2.545751 19 C 2.182395 3.457247 2.169906 3.822114 3.169448 16 17 18 19 16 O 0.000000 17 H 2.530104 0.000000 18 H 2.775388 3.719889 0.000000 19 C 2.657413 2.150888 2.791026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515566 -1.171096 -0.231249 2 6 0 -1.427831 -1.401985 0.541337 3 6 0 -0.489718 -0.335160 0.880703 4 6 0 -1.935977 1.173569 -0.498407 5 6 0 -2.778633 0.148891 -0.766976 6 1 0 0.909914 -1.626912 1.871283 7 1 0 -3.219541 -1.966416 -0.476669 8 1 0 -1.214844 -2.393873 0.938858 9 6 0 0.678233 -0.620441 1.546347 10 6 0 0.129093 2.021970 0.524668 11 1 0 -2.110129 2.171730 -0.901218 12 1 0 -3.661652 0.278970 -1.388832 13 1 0 0.886476 2.042068 1.300677 14 8 0 1.817389 -1.382148 -1.158626 15 16 0 2.065596 -0.279503 -0.289347 16 8 0 1.767263 1.132292 -0.449199 17 1 0 0.057651 2.949698 -0.030047 18 1 0 1.244887 0.129674 2.085492 19 6 0 -0.762855 0.998580 0.352344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574632 0.8107073 0.6888351 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08156 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03185 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242994 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209024 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826413 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838218 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.529561 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101631 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846400 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848858 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.621862 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808500 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645420 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852577 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826678 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.141800 Mulliken charges: 1 1 C -0.058326 2 C -0.242994 3 C 0.191510 4 C -0.079322 5 C -0.209024 6 H 0.173587 7 H 0.142550 8 H 0.161782 9 C -0.529561 10 C -0.101631 11 H 0.143523 12 H 0.153600 13 H 0.151142 14 O -0.621862 15 S 1.191500 16 O -0.645420 17 H 0.147423 18 H 0.173322 19 C -0.141800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084224 2 C -0.081212 3 C 0.191510 4 C 0.064202 5 C -0.055423 9 C -0.182652 10 C 0.196934 14 O -0.621862 15 S 1.191500 16 O -0.645420 19 C -0.141800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3972 Z= 2.4952 Tot= 2.8925 N-N= 3.410584879650D+02 E-N=-6.106971887536D+02 KE=-3.438846008565D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|CYP15|23-Jan-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.3654996827,-0.5716157337,0.004964066 2|C,-0.2816297574,-0.7886125257,0.7869512333|C,0.6454246575,0.28795108 57,1.1259525318|C,-0.8027261161,1.7758044296,-0.2736988853|C,-1.635183 6512,0.7426229926,-0.5414955627|H,2.048056933,-0.9858951813,2.13529891 71|H,-2.0612853278,-1.374182591,-0.2402170027|H,-0.0636347014,-1.77609 25423,1.1926491202|C,1.8107224944,0.0164992294,1.8019486847|C,1.247968 0409,2.6475608106,0.7586178937|H,-0.9819004374,2.7698335123,-0.6844466 258|H,-2.5146453614,0.8614630756,-1.1705996008|H,1.9994747456,2.678903 8379,1.5399473773|O,2.9756646539,-0.7539900276,-0.8895207663|S,3.20869 46995,0.3563687045,-0.0258773205|O,2.9002661896,1.7646260076,-0.197352 5291|H,1.1731709008,3.5709767548,0.1971898486|H,2.3674098541,0.7747119 357,2.3401483009|C,0.3655081562,1.6159104352,0.5866943194||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=7.345e-009|RMSF=4.932e-006| Dipole=-0.1822007,0.5548308,0.9767303|PG=C01 [X(C8H8O2S1)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:14:52 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_3_endo_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3654996827,-0.5716157337,0.0049640662 C,0,-0.2816297574,-0.7886125257,0.7869512333 C,0,0.6454246575,0.2879510857,1.1259525318 C,0,-0.8027261161,1.7758044296,-0.2736988853 C,0,-1.6351836512,0.7426229926,-0.5414955627 H,0,2.048056933,-0.9858951813,2.1352989171 H,0,-2.0612853278,-1.374182591,-0.2402170027 H,0,-0.0636347014,-1.7760925423,1.1926491202 C,0,1.8107224944,0.0164992294,1.8019486847 C,0,1.2479680409,2.6475608106,0.7586178937 H,0,-0.9819004374,2.7698335123,-0.6844466258 H,0,-2.5146453614,0.8614630756,-1.1705996008 H,0,1.9994747456,2.6789038379,1.5399473773 O,0,2.9756646539,-0.7539900276,-0.8895207663 S,0,3.2086946995,0.3563687045,-0.0258773205 O,0,2.9002661896,1.7646260076,-0.1973525291 H,0,1.1731709008,3.5709767548,0.1971898486 H,0,2.3674098541,0.7747119357,2.3401483009 C,0,0.3655081562,1.6159104352,0.5866943194 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.3743 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.4604 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.4597 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0827 calculate D2E/DX2 analytically ! ! R13 R(9,18) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.1032 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.3684 calculate D2E/DX2 analytically ! ! R18 R(13,16) 2.16 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5223 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 117.6619 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6006 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.361 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0384 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 120.4495 calculate D2E/DX2 analytically ! ! A8 A(2,3,19) 117.5734 calculate D2E/DX2 analytically ! ! A9 A(9,3,19) 121.5871 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 121.3501 calculate D2E/DX2 analytically ! ! A11 A(5,4,19) 121.6833 calculate D2E/DX2 analytically ! ! A12 A(11,4,19) 116.9637 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.2223 calculate D2E/DX2 analytically ! ! A14 A(1,5,12) 117.8896 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 121.8866 calculate D2E/DX2 analytically ! ! A16 A(3,9,6) 121.3457 calculate D2E/DX2 analytically ! ! A17 A(3,9,18) 122.7973 calculate D2E/DX2 analytically ! ! A18 A(6,9,18) 112.4724 calculate D2E/DX2 analytically ! ! A19 A(13,10,17) 113.3648 calculate D2E/DX2 analytically ! ! A20 A(13,10,19) 123.9969 calculate D2E/DX2 analytically ! ! A21 A(16,10,17) 100.1675 calculate D2E/DX2 analytically ! ! A22 A(16,10,19) 97.6443 calculate D2E/DX2 analytically ! ! A23 A(17,10,19) 122.2084 calculate D2E/DX2 analytically ! ! A24 A(14,15,16) 130.4747 calculate D2E/DX2 analytically ! ! A25 A(10,16,15) 121.3607 calculate D2E/DX2 analytically ! ! A26 A(13,16,15) 113.84 calculate D2E/DX2 analytically ! ! A27 A(3,19,4) 118.0786 calculate D2E/DX2 analytically ! ! A28 A(3,19,10) 121.0341 calculate D2E/DX2 analytically ! ! A29 A(4,19,10) 120.5036 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.8432 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -179.245 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4657 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4462 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.0882 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) 179.4891 calculate D2E/DX2 analytically ! ! D7 D(7,1,5,4) -179.7909 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,12) -0.2136 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) -173.1212 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,19) -0.1765 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 6.9633 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,19) 179.9081 calculate D2E/DX2 analytically ! ! D13 D(2,3,9,6) -2.6981 calculate D2E/DX2 analytically ! ! D14 D(2,3,9,18) -160.3568 calculate D2E/DX2 analytically ! ! D15 D(19,3,9,6) -175.3549 calculate D2E/DX2 analytically ! ! D16 D(19,3,9,18) 26.9863 calculate D2E/DX2 analytically ! ! D17 D(2,3,19,4) -1.1674 calculate D2E/DX2 analytically ! ! D18 D(2,3,19,10) -174.0903 calculate D2E/DX2 analytically ! ! D19 D(9,3,19,4) 171.6922 calculate D2E/DX2 analytically ! ! D20 D(9,3,19,10) -1.2307 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,1) 179.3025 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,12) -0.2575 calculate D2E/DX2 analytically ! ! D23 D(19,4,5,1) -1.3374 calculate D2E/DX2 analytically ! ! D24 D(19,4,5,12) 179.1026 calculate D2E/DX2 analytically ! ! D25 D(5,4,19,3) 1.9534 calculate D2E/DX2 analytically ! ! D26 D(5,4,19,10) 174.9153 calculate D2E/DX2 analytically ! ! D27 D(11,4,19,3) -178.6598 calculate D2E/DX2 analytically ! ! D28 D(11,4,19,10) -5.6978 calculate D2E/DX2 analytically ! ! D29 D(17,10,16,15) -164.7429 calculate D2E/DX2 analytically ! ! D30 D(19,10,16,15) -39.9627 calculate D2E/DX2 analytically ! ! D31 D(13,10,19,3) -21.5284 calculate D2E/DX2 analytically ! ! D32 D(13,10,19,4) 165.7197 calculate D2E/DX2 analytically ! ! D33 D(16,10,19,3) 59.3403 calculate D2E/DX2 analytically ! ! D34 D(16,10,19,4) -113.4116 calculate D2E/DX2 analytically ! ! D35 D(17,10,19,3) 166.5008 calculate D2E/DX2 analytically ! ! D36 D(17,10,19,4) -6.2511 calculate D2E/DX2 analytically ! ! D37 D(14,15,16,10) 102.0867 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,13) 134.3373 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365500 -0.571616 0.004964 2 6 0 -0.281630 -0.788613 0.786951 3 6 0 0.645425 0.287951 1.125953 4 6 0 -0.802726 1.775804 -0.273699 5 6 0 -1.635184 0.742623 -0.541496 6 1 0 2.048057 -0.985895 2.135299 7 1 0 -2.061285 -1.374183 -0.240217 8 1 0 -0.063635 -1.776093 1.192649 9 6 0 1.810722 0.016499 1.801949 10 6 0 1.247968 2.647561 0.758618 11 1 0 -0.981900 2.769834 -0.684447 12 1 0 -2.514645 0.861463 -1.170600 13 1 0 1.999475 2.678904 1.539947 14 8 0 2.975665 -0.753990 -0.889521 15 16 0 3.208695 0.356369 -0.025877 16 8 0 2.900266 1.764626 -0.197353 17 1 0 1.173171 3.570977 0.197190 18 1 0 2.367410 0.774712 2.340148 19 6 0 0.365508 1.615910 0.586694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354018 0.000000 3 C 2.457496 1.460596 0.000000 4 C 2.429969 2.823607 2.503971 0.000000 5 C 1.448645 2.437532 2.861518 1.353575 0.000000 6 H 4.045037 2.698963 2.146821 4.642975 4.870243 7 H 1.090112 2.136619 3.457656 3.392272 2.180183 8 H 2.134529 1.089601 2.183458 3.913107 3.438161 9 C 3.696406 2.460968 1.374255 3.772742 4.230042 10 C 4.214416 3.761351 2.462875 2.455806 3.692106 11 H 3.433325 3.913813 3.476417 1.090372 2.134665 12 H 2.180872 3.397221 3.948305 2.138017 1.087818 13 H 4.923932 4.218307 2.778758 3.457923 4.614361 14 O 4.436110 3.663567 3.252352 4.588609 4.860133 15 S 4.667479 3.762185 2.811004 4.262360 4.886534 16 O 4.867825 4.196706 3.002668 3.703796 4.661891 17 H 4.862394 4.633604 3.452445 2.710821 4.053652 18 H 4.604378 3.445840 2.162508 4.228965 4.932105 19 C 2.849573 2.498123 1.460352 1.459662 2.457277 6 7 8 9 10 6 H 0.000000 7 H 4.762409 0.000000 8 H 2.443817 2.491033 0.000000 9 C 1.082702 4.593134 2.664178 0.000000 10 C 3.967039 5.303136 4.634371 2.885778 0.000000 11 H 5.589016 4.305262 5.003213 4.643464 2.658891 12 H 5.929583 2.463587 4.306866 5.315902 4.590129 13 H 3.713160 6.007185 4.921791 2.681915 1.084537 14 O 3.172345 5.116356 3.823279 3.032285 4.155941 15 S 2.796325 5.550985 4.091496 2.326110 3.115998 16 O 3.705791 5.871197 4.822188 2.870585 2.103222 17 H 5.028596 5.925169 5.577793 3.951713 1.083279 18 H 1.801024 5.557821 3.705852 1.083719 2.694801 19 C 3.463891 3.938752 3.472323 2.474592 1.368428 11 12 13 14 15 11 H 0.000000 12 H 2.495502 0.000000 13 H 3.720859 5.570228 0.000000 14 O 5.302991 5.729939 4.317409 0.000000 15 S 4.880534 5.858509 3.050933 1.425861 0.000000 16 O 4.039668 5.575319 2.159986 2.613084 1.451799 17 H 2.462407 4.776222 1.811510 4.809913 3.811407 18 H 4.934224 6.013929 2.098010 3.624592 2.545751 19 C 2.182395 3.457247 2.169906 3.822114 3.169448 16 17 18 19 16 O 0.000000 17 H 2.530104 0.000000 18 H 2.775388 3.719889 0.000000 19 C 2.657413 2.150888 2.791026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515566 -1.171096 -0.231249 2 6 0 -1.427831 -1.401985 0.541337 3 6 0 -0.489718 -0.335160 0.880703 4 6 0 -1.935977 1.173569 -0.498407 5 6 0 -2.778633 0.148891 -0.766976 6 1 0 0.909914 -1.626912 1.871283 7 1 0 -3.219541 -1.966416 -0.476669 8 1 0 -1.214844 -2.393873 0.938858 9 6 0 0.678233 -0.620441 1.546347 10 6 0 0.129093 2.021970 0.524668 11 1 0 -2.110129 2.171730 -0.901218 12 1 0 -3.661652 0.278970 -1.388832 13 1 0 0.886476 2.042068 1.300677 14 8 0 1.817389 -1.382148 -1.158626 15 16 0 2.065596 -0.279503 -0.289347 16 8 0 1.767263 1.132292 -0.449199 17 1 0 0.057651 2.949698 -0.030047 18 1 0 1.244887 0.129674 2.085492 19 6 0 -0.762855 0.998580 0.352344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574632 0.8107073 0.6888351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0584879650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Exercise_3_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.540825526588E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.75D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16688 -1.09743 -1.08156 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03185 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242994 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079322 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209024 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826413 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838218 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.529561 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101631 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856477 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846400 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848858 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.621862 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808500 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645420 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852577 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826678 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 C 4.141800 Mulliken charges: 1 1 C -0.058326 2 C -0.242994 3 C 0.191510 4 C -0.079322 5 C -0.209024 6 H 0.173587 7 H 0.142550 8 H 0.161782 9 C -0.529561 10 C -0.101631 11 H 0.143523 12 H 0.153600 13 H 0.151142 14 O -0.621862 15 S 1.191500 16 O -0.645420 17 H 0.147423 18 H 0.173322 19 C -0.141800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084224 2 C -0.081212 3 C 0.191510 4 C 0.064202 5 C -0.055423 9 C -0.182652 10 C 0.196934 14 O -0.621862 15 S 1.191500 16 O -0.645420 19 C -0.141800 APT charges: 1 1 C 0.092105 2 C -0.377220 3 C 0.421660 4 C 0.002198 5 C -0.388747 6 H 0.226178 7 H 0.172868 8 H 0.181018 9 C -0.820208 10 C 0.035106 11 H 0.161273 12 H 0.194625 13 H 0.133663 14 O -0.584824 15 S 1.084117 16 O -0.518801 17 H 0.187695 18 H 0.186398 19 C -0.389117 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.264973 2 C -0.196202 3 C 0.421660 4 C 0.163472 5 C -0.194122 9 C -0.407631 10 C 0.356465 14 O -0.584824 15 S 1.084117 16 O -0.518801 19 C -0.389117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3972 Z= 2.4952 Tot= 2.8925 N-N= 3.410584879650D+02 E-N=-6.106971887376D+02 KE=-3.438846008643D+01 Exact polarizability: 132.247 0.517 127.169 18.918 -2.750 59.988 Approx polarizability: 99.457 5.277 124.270 19.037 1.581 50.902 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.1708 -1.4097 -0.9698 -0.1711 0.0271 0.8547 Low frequencies --- 1.9697 63.4617 84.1012 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2380780 16.0843322 44.7130170 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.1708 63.4617 84.1012 Red. masses -- 7.0637 7.4395 5.2916 Frc consts -- 0.4620 0.0177 0.0221 IR Inten -- 32.6879 1.6154 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 5 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 6 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 7 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 8 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 9 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 12 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 13 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 14 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 5 6 A A A Frequencies -- 115.0980 176.7226 223.9702 Red. masses -- 6.5570 8.9306 4.8673 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6392 1.3632 19.2090 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 5 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 6 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 12 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 13 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 14 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 1 0.06 0.00 0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 7 8 9 A A A Frequencies -- 242.6657 295.1703 304.6592 Red. masses -- 3.9083 14.1946 9.1010 Frc consts -- 0.1356 0.7286 0.4977 IR Inten -- 0.1984 59.9848 71.2946 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 4 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 5 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 6 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 7 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 9 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 10 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 11 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 12 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 13 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 14 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 15 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 0.00 -0.18 16 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 17 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 19 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 10 11 12 A A A Frequencies -- 348.7795 420.3120 434.7141 Red. masses -- 2.7510 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2288 2.7021 9.3366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 5 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 6 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 7 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 10 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 11 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 12 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 13 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 14 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 13 14 15 A A A Frequencies -- 448.0265 490.0816 558.0235 Red. masses -- 2.8205 4.8930 6.7871 Frc consts -- 0.3336 0.6924 1.2452 IR Inten -- 6.1159 0.6682 1.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 5 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 6 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 11 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 12 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 13 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 14 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 16 17 18 A A A Frequencies -- 702.7923 711.0742 747.7489 Red. masses -- 1.1914 2.2641 1.1287 Frc consts -- 0.3467 0.6745 0.3718 IR Inten -- 23.5726 0.2284 5.8805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 5 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 6 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 7 1 -0.10 0.04 0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 8 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 10 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 1 -0.17 0.08 0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 12 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 13 1 -0.46 0.23 0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 14 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 19 20 21 A A A Frequencies -- 812.5935 821.9218 854.0077 Red. masses -- 1.2638 5.8130 2.9236 Frc consts -- 0.4917 2.3137 1.2563 IR Inten -- 41.5565 3.1818 32.4980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 5 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 6 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 12 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 13 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 14 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.12 -0.02 17 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.51 -0.14 0.02 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 22 23 24 A A A Frequencies -- 894.1228 898.2840 948.7463 Red. masses -- 2.8437 1.9911 1.5131 Frc consts -- 1.3395 0.9466 0.8025 IR Inten -- 58.6728 44.8755 4.0318 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.03 0.02 0.07 -0.04 -0.02 0.02 2 6 0.07 0.05 -0.08 -0.04 0.08 0.08 -0.01 -0.08 -0.02 3 6 -0.03 0.04 0.01 0.04 0.00 -0.09 0.02 0.02 0.00 4 6 0.02 -0.05 0.11 0.06 -0.03 -0.05 -0.03 0.04 -0.08 5 6 -0.02 0.02 0.07 0.05 -0.02 -0.05 -0.05 0.02 0.00 6 1 -0.03 -0.02 -0.30 0.09 0.01 -0.10 -0.28 -0.08 -0.16 7 1 -0.03 0.02 0.17 0.26 -0.12 -0.30 0.03 -0.02 -0.17 8 1 -0.19 0.19 0.42 0.35 -0.06 -0.46 -0.10 -0.04 0.11 9 6 -0.07 0.05 -0.05 -0.04 0.00 -0.01 0.04 0.09 0.02 10 6 -0.05 -0.06 0.00 -0.01 -0.05 0.01 0.07 -0.04 0.09 11 1 0.31 -0.12 -0.20 -0.23 0.10 0.41 -0.16 0.09 0.12 12 1 0.26 -0.01 -0.33 -0.15 0.08 0.25 0.04 -0.12 -0.15 13 1 -0.01 -0.10 -0.04 0.10 -0.01 -0.11 0.22 0.48 -0.12 14 8 0.02 0.13 0.09 0.01 0.08 0.05 0.00 0.00 0.00 15 16 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 16 8 0.01 -0.20 0.02 0.01 -0.13 0.02 0.00 -0.01 0.00 17 1 0.08 -0.15 -0.15 0.01 -0.14 -0.15 -0.32 -0.21 -0.22 18 1 0.20 -0.02 -0.25 -0.10 0.07 -0.04 0.35 -0.27 0.13 19 6 0.04 -0.06 -0.05 -0.03 0.00 0.05 0.02 -0.01 0.00 25 26 27 A A A Frequencies -- 958.9888 962.0443 985.2726 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9095 2.9407 2.9900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 5 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 6 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 7 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 10 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 11 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 12 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 13 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 14 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 18 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 28 29 30 A A A Frequencies -- 1037.4618 1054.7713 1106.1949 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2786 6.1929 5.1977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 0.03 -0.01 -0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 6 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 7 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 0.07 0.00 -0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 6 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 0.02 0.00 10 6 0.00 -0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 11 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 12 1 0.01 0.01 -0.01 0.01 0.04 0.01 0.03 -0.32 0.11 13 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 14 8 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 15 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 18 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2158 1185.8042 1194.5121 Red. masses -- 1.3587 13.5096 1.0619 Frc consts -- 1.0906 11.1923 0.8927 IR Inten -- 6.2947 185.2972 2.8712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 7 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.02 0.07 -0.24 -0.12 -0.12 9 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 10 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 11 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 12 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 13 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 14 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 34 35 36 A A A Frequencies -- 1272.7769 1307.3528 1322.7703 Red. masses -- 1.3231 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2251 IR Inten -- 1.4716 20.4041 25.6451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 5 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 6 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 7 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 9 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 10 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 11 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 12 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 13 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 37 38 39 A A A Frequencies -- 1359.2590 1382.5895 1446.7226 Red. masses -- 1.8922 1.9371 6.5345 Frc consts -- 2.0597 2.1817 8.0581 IR Inten -- 5.7113 10.9605 22.7861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 5 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 6 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 10 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 11 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 12 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 13 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 40 41 42 A A A Frequencies -- 1575.3347 1650.1832 1661.9005 Red. masses -- 8.4168 9.6651 9.8386 Frc consts -- 12.3067 15.5068 16.0100 IR Inten -- 116.1476 76.0965 9.7461 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 5 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 6 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 11 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 12 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 13 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 43 44 45 A A A Frequencies -- 1735.5646 2708.0669 2717.1041 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0526 4.7361 4.7626 IR Inten -- 37.1442 39.7840 50.7691 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 9 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 10 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 11 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 12 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.44 0.52 0.42 19 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2749 2747.3630 2756.1449 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8763 53.2033 80.6269 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 6 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 12 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 13 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7824 2765.5202 2775.9094 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.3385 203.0738 125.4295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 5 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 6 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 7 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 8 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 9 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 10 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 12 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 13 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.857512226.131682619.99017 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03286 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65746 0.81071 0.68884 1 imaginary frequencies ignored. Zero-point vibrational energy 346557.9 (Joules/Mol) 82.82933 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.00 165.60 254.26 322.24 (Kelvin) 349.14 424.68 438.34 501.82 604.73 625.46 644.61 705.12 802.87 1011.16 1023.08 1075.84 1169.14 1182.56 1228.73 1286.44 1292.43 1365.03 1379.77 1384.17 1417.59 1492.67 1517.58 1591.57 1679.36 1706.11 1718.63 1831.24 1880.99 1903.17 1955.67 1989.24 2081.51 2266.55 2374.24 2391.10 2497.09 3896.30 3909.30 3948.39 3952.84 3965.47 3973.58 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095966 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.277 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.782 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.363 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.722503D-44 -44.141160 -101.638778 Total V=0 0.374189D+17 16.573092 38.160954 Vib (Bot) 0.935553D-58 -58.028932 -133.616553 Vib (Bot) 1 0.325263D+01 0.512234 1.179463 Vib (Bot) 2 0.244716D+01 0.388663 0.894930 Vib (Bot) 3 0.177748D+01 0.249806 0.575199 Vib (Bot) 4 0.113781D+01 0.056068 0.129101 Vib (Bot) 5 0.881689D+00 -0.054685 -0.125916 Vib (Bot) 6 0.807043D+00 -0.093103 -0.214379 Vib (Bot) 7 0.646036D+00 -0.189744 -0.436901 Vib (Bot) 8 0.622581D+00 -0.205804 -0.473881 Vib (Bot) 9 0.529405D+00 -0.276212 -0.636002 Vib (Bot) 10 0.417660D+00 -0.379177 -0.873088 Vib (Bot) 11 0.399334D+00 -0.398664 -0.917957 Vib (Bot) 12 0.383374D+00 -0.416377 -0.958744 Vib (Bot) 13 0.338299D+00 -0.470699 -1.083825 Vib (Bot) 14 0.279059D+00 -0.554304 -1.276332 Vib (V=0) 0.484530D+03 2.685320 6.183178 Vib (V=0) 1 0.379083D+01 0.578735 1.332586 Vib (V=0) 2 0.299772D+01 0.476791 1.097852 Vib (V=0) 3 0.234647D+01 0.370415 0.852912 Vib (V=0) 4 0.174282D+01 0.241252 0.555504 Vib (V=0) 5 0.151360D+01 0.180010 0.414488 Vib (V=0) 6 0.144938D+01 0.161182 0.371134 Vib (V=0) 7 0.131692D+01 0.119560 0.275297 Vib (V=0) 8 0.129850D+01 0.113443 0.261212 Vib (V=0) 9 0.122820D+01 0.089268 0.205546 Vib (V=0) 10 0.115149D+01 0.061260 0.141057 Vib (V=0) 11 0.113990D+01 0.056865 0.130938 Vib (V=0) 12 0.113006D+01 0.053101 0.122271 Vib (V=0) 13 0.110369D+01 0.042849 0.098663 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902105D+06 5.955257 13.712486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001423 -0.000002063 0.000001654 2 6 -0.000001921 -0.000001101 -0.000002073 3 6 0.000004135 -0.000003034 0.000003910 4 6 -0.000002983 -0.000001025 -0.000003249 5 6 0.000001047 0.000003367 -0.000000588 6 1 0.000000179 -0.000000225 0.000000423 7 1 -0.000000068 -0.000000031 -0.000000018 8 1 0.000000127 -0.000000140 -0.000000122 9 6 -0.000007332 -0.000001073 0.000005388 10 6 -0.000021781 -0.000000004 0.000007012 11 1 -0.000000033 0.000000092 0.000000087 12 1 -0.000000148 0.000000007 0.000000054 13 1 0.000002378 -0.000001435 -0.000004624 14 8 0.000000273 -0.000000294 -0.000000530 15 16 0.000000211 0.000008599 -0.000007255 16 8 0.000012084 -0.000011837 -0.000000811 17 1 0.000000953 -0.000001792 -0.000000439 18 1 0.000001268 0.000000807 -0.000001260 19 6 0.000010189 0.000011181 0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021781 RMS 0.000004933 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 0.000014558 RMS 0.000003888 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 --- -0.03903 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03298 Eigenvalues --- 0.03445 0.06438 0.07424 0.08135 0.08681 Eigenvalues --- 0.09752 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11328 0.13952 0.14789 0.14969 0.16478 Eigenvalues --- 0.19678 0.24027 0.26150 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31184 0.40346 0.41840 0.44153 0.46890 Eigenvalues --- 0.49350 0.60781 0.64174 0.67702 0.70873 Eigenvalues --- 0.89947 Eigenvectors required to have negative eigenvalues: R15 D16 D31 D32 D14 1 -0.70907 0.30537 -0.29623 -0.25694 0.23907 R18 R20 A24 R6 D13 1 -0.17508 0.14823 -0.13239 0.12570 -0.11683 Angle between quadratic step and forces= 106.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009852 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76013 0.00000 0.00000 -0.00002 -0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.59697 0.00000 0.00000 0.00005 0.00005 2.59701 R7 2.75967 0.00001 0.00000 -0.00003 -0.00003 2.75963 R8 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R13 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R14 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R15 3.97451 0.00001 0.00000 -0.00039 -0.00039 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.58595 -0.00001 0.00000 0.00003 0.00003 2.58598 R18 4.08178 0.00000 0.00000 -0.00026 -0.00026 4.08153 R19 2.69449 0.00000 0.00000 0.00002 0.00002 2.69451 R20 2.74350 -0.00001 0.00000 0.00005 0.00005 2.74355 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A7 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A8 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A9 2.12209 0.00000 0.00000 -0.00002 -0.00002 2.12208 A10 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A11 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A12 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A13 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A15 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A16 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A17 2.14322 0.00000 0.00000 -0.00003 -0.00003 2.14319 A18 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A19 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A20 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A21 1.74825 -0.00001 0.00000 -0.00007 -0.00007 1.74819 A22 1.70421 0.00001 0.00000 0.00007 0.00007 1.70428 A23 2.13294 0.00000 0.00000 -0.00001 -0.00001 2.13293 A24 2.27721 0.00000 0.00000 -0.00006 -0.00006 2.27715 A25 2.11814 0.00001 0.00000 0.00003 0.00003 2.11817 A26 1.98688 0.00001 0.00000 0.00010 0.00010 1.98698 A27 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A28 2.11244 0.00001 0.00000 0.00000 0.00000 2.11244 A29 2.10318 -0.00001 0.00000 -0.00001 -0.00001 2.10318 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00001 0.00001 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -3.02154 0.00000 0.00000 0.00008 0.00008 -3.02145 D10 -0.00308 0.00000 0.00000 0.00002 0.00002 -0.00306 D11 0.12153 0.00000 0.00000 0.00007 0.00007 0.12161 D12 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D13 -0.04709 0.00000 0.00000 -0.00007 -0.00007 -0.04716 D14 -2.79875 0.00000 0.00000 0.00013 0.00013 -2.79862 D15 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D16 0.47100 0.00000 0.00000 0.00020 0.00020 0.47120 D17 -0.02037 0.00000 0.00000 -0.00004 -0.00004 -0.02041 D18 -3.03845 0.00000 0.00000 0.00000 0.00000 -3.03844 D19 2.99659 0.00000 0.00000 -0.00010 -0.00010 2.99649 D20 -0.02148 0.00000 0.00000 -0.00006 -0.00006 -0.02154 D21 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D22 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D23 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D24 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D25 0.03409 0.00000 0.00000 0.00004 0.00004 0.03413 D26 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D27 -3.11820 0.00000 0.00000 0.00003 0.00003 -3.11818 D28 -0.09945 0.00000 0.00000 -0.00002 -0.00002 -0.09946 D29 -2.87531 0.00000 0.00000 0.00021 0.00021 -2.87509 D30 -0.69748 0.00000 0.00000 0.00020 0.00020 -0.69728 D31 -0.37574 0.00001 0.00000 -0.00016 -0.00016 -0.37590 D32 2.89235 0.00000 0.00000 -0.00012 -0.00012 2.89224 D33 1.03568 0.00001 0.00000 -0.00007 -0.00007 1.03562 D34 -1.97941 0.00001 0.00000 -0.00002 -0.00002 -1.97943 D35 2.90599 0.00000 0.00000 -0.00011 -0.00011 2.90588 D36 -0.10910 0.00000 0.00000 -0.00006 -0.00006 -0.10917 D37 1.78175 0.00000 0.00000 -0.00020 -0.00020 1.78155 D38 2.34463 0.00000 0.00000 -0.00011 -0.00011 2.34451 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy= 3.775685D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,9) 1.3743 -DE/DX = 0.0 ! ! R7 R(3,19) 1.4604 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,19) 1.4597 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0827 -DE/DX = 0.0 ! ! R13 R(9,18) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0845 -DE/DX = 0.0 ! ! R15 R(10,16) 2.1032 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R17 R(10,19) 1.3684 -DE/DX = 0.0 ! ! R18 R(13,16) 2.16 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5223 -DE/DX = 0.0 ! ! A3 A(5,1,7) 117.6619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6006 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0384 -DE/DX = 0.0 ! ! A7 A(2,3,9) 120.4495 -DE/DX = 0.0 ! ! A8 A(2,3,19) 117.5734 -DE/DX = 0.0 ! ! A9 A(9,3,19) 121.5871 -DE/DX = 0.0 ! ! A10 A(5,4,11) 121.3501 -DE/DX = 0.0 ! ! A11 A(5,4,19) 121.6833 -DE/DX = 0.0 ! ! A12 A(11,4,19) 116.9637 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2223 -DE/DX = 0.0 ! ! A14 A(1,5,12) 117.8896 -DE/DX = 0.0 ! ! A15 A(4,5,12) 121.8866 -DE/DX = 0.0 ! ! A16 A(3,9,6) 121.3457 -DE/DX = 0.0 ! ! A17 A(3,9,18) 122.7973 -DE/DX = 0.0 ! ! A18 A(6,9,18) 112.4724 -DE/DX = 0.0 ! ! A19 A(13,10,17) 113.3648 -DE/DX = 0.0 ! ! A20 A(13,10,19) 123.9969 -DE/DX = 0.0 ! ! A21 A(16,10,17) 100.1675 -DE/DX = 0.0 ! ! A22 A(16,10,19) 97.6443 -DE/DX = 0.0 ! ! A23 A(17,10,19) 122.2084 -DE/DX = 0.0 ! ! A24 A(14,15,16) 130.4747 -DE/DX = 0.0 ! ! A25 A(10,16,15) 121.3607 -DE/DX = 0.0 ! ! A26 A(13,16,15) 113.84 -DE/DX = 0.0 ! ! A27 A(3,19,4) 118.0786 -DE/DX = 0.0 ! ! A28 A(3,19,10) 121.0341 -DE/DX = 0.0 ! ! A29 A(4,19,10) 120.5036 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.8432 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -179.245 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4657 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4462 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0882 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) 179.4891 -DE/DX = 0.0 ! ! D7 D(7,1,5,4) -179.7909 -DE/DX = 0.0 ! ! D8 D(7,1,5,12) -0.2136 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) -173.1212 -DE/DX = 0.0 ! ! D10 D(1,2,3,19) -0.1765 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 6.9633 -DE/DX = 0.0 ! ! D12 D(8,2,3,19) 179.9081 -DE/DX = 0.0 ! ! D13 D(2,3,9,6) -2.6981 -DE/DX = 0.0 ! ! D14 D(2,3,9,18) -160.3568 -DE/DX = 0.0 ! ! D15 D(19,3,9,6) -175.3549 -DE/DX = 0.0 ! ! D16 D(19,3,9,18) 26.9863 -DE/DX = 0.0 ! ! D17 D(2,3,19,4) -1.1674 -DE/DX = 0.0 ! ! D18 D(2,3,19,10) -174.0903 -DE/DX = 0.0 ! ! D19 D(9,3,19,4) 171.6922 -DE/DX = 0.0 ! ! D20 D(9,3,19,10) -1.2307 -DE/DX = 0.0 ! ! D21 D(11,4,5,1) 179.3025 -DE/DX = 0.0 ! ! D22 D(11,4,5,12) -0.2575 -DE/DX = 0.0 ! ! D23 D(19,4,5,1) -1.3374 -DE/DX = 0.0 ! ! D24 D(19,4,5,12) 179.1026 -DE/DX = 0.0 ! ! D25 D(5,4,19,3) 1.9534 -DE/DX = 0.0 ! ! D26 D(5,4,19,10) 174.9153 -DE/DX = 0.0 ! ! D27 D(11,4,19,3) -178.6598 -DE/DX = 0.0 ! ! D28 D(11,4,19,10) -5.6978 -DE/DX = 0.0 ! ! D29 D(17,10,16,15) -164.7429 -DE/DX = 0.0 ! ! D30 D(19,10,16,15) -39.9627 -DE/DX = 0.0 ! ! D31 D(13,10,19,3) -21.5284 -DE/DX = 0.0 ! ! D32 D(13,10,19,4) 165.7197 -DE/DX = 0.0 ! ! D33 D(16,10,19,3) 59.3403 -DE/DX = 0.0 ! ! D34 D(16,10,19,4) -113.4116 -DE/DX = 0.0 ! ! D35 D(17,10,19,3) 166.5008 -DE/DX = 0.0 ! ! D36 D(17,10,19,4) -6.2511 -DE/DX = 0.0 ! ! D37 D(14,15,16,10) 102.0867 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:14:56 2018.