Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8128. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo -ts1.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 -2.55523 -1.10846 0.26418 C -1.49105 -1.39066 -0.52513 C -0.51646 -0.3659 -0.88961 C -0.72921 0.97951 -0.37379 C -1.87289 1.21107 0.4977 C -2.75341 0.22426 0.79229 H 1.22599 0.01215 -2.11556 H -3.28695 -1.87203 0.52802 H -1.32678 -2.39294 -0.91878 C 0.62819 -0.70454 -1.56963 C 0.2083 1.96606 -0.5729 H -1.99824 2.21875 0.89477 H -3.61797 0.39729 1.42885 H 0.17989 2.90202 -0.02669 O 1.76011 1.13287 0.38739 S 2.06521 -0.28832 0.307 O 1.80636 -1.3531 1.21578 H 0.91117 1.9661 -1.40027 H 0.82827 -1.72444 -1.86644 Add virtual bond connecting atoms O15 and C11 Dist= 3.79D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3547 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4472 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4565 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3738 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4564 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3754 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0061 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4558 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1473 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8002 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4978 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7013 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5656 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3806 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0535 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5361 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4372 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6476 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2602 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.778 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5198 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6429 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0735 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2794 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1566 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9694 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8728 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1759 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.5161 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6099 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.9021 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.2105 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4806 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.9128 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.6363 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.7607 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 114.5637 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 131.0576 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8806 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3216 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4289 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3688 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1898 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4184 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8917 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2836 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.071 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 172.9765 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7351 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.2174 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6314 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0423 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.3266 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.0843 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.1354 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.1349 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.108 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.8915 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3739 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3643 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.8051 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.933 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5458 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.1658 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.5135 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.6936 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 111.0735 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.2472 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4696 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9378 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2994 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2931 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.9898 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.2572 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -100.9218 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) -134.0428 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 -2.555227 -1.108462 0.264179 2 6 0 -1.491049 -1.390663 -0.525132 3 6 0 -0.516462 -0.365897 -0.889609 4 6 0 -0.729208 0.979511 -0.373789 5 6 0 -1.872892 1.211066 0.497700 6 6 0 -2.753407 0.224264 0.792290 7 1 0 1.225993 0.012145 -2.115561 8 1 0 -3.286945 -1.872026 0.528020 9 1 0 -1.326776 -2.392937 -0.918783 10 6 0 0.628193 -0.704538 -1.569630 11 6 0 0.208302 1.966056 -0.572903 12 1 0 -1.998238 2.218747 0.894766 13 1 0 -3.617965 0.397285 1.428848 14 1 0 0.179894 2.902023 -0.026690 15 8 0 1.760114 1.132873 0.387392 16 16 0 2.065206 -0.288319 0.307004 17 8 0 1.806361 -1.353100 1.215784 18 1 0 0.911173 1.966101 -1.400272 19 1 0 0.828267 -1.724442 -1.866439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354668 0.000000 3 C 2.457477 1.460414 0.000000 4 C 2.846222 2.494200 1.456521 0.000000 5 C 2.429058 2.821521 2.500268 1.456408 0.000000 6 C 1.447182 2.436624 2.860244 2.455101 1.354942 7 H 4.606142 3.446687 2.163798 2.791483 4.227249 8 H 1.089979 2.136839 3.457408 3.935294 3.392038 9 H 2.135033 1.089266 2.183197 3.468070 3.910691 10 C 3.695967 2.460270 1.373805 2.471557 3.768132 11 C 4.217874 3.762664 2.462436 1.375443 2.459181 12 H 3.431938 3.911674 3.472757 2.180682 1.090318 13 H 2.180170 3.396847 3.946772 3.454476 2.138821 14 H 4.863073 4.633319 3.450919 2.154761 2.710766 15 O 4.864250 4.215566 3.009957 2.607612 3.635521 16 S 4.692853 3.815044 2.846561 3.143187 4.218191 17 O 4.470889 3.728956 3.286755 3.794328 4.541750 18 H 4.923339 4.219527 2.781570 2.172067 3.453027 19 H 4.045614 2.699952 2.146657 3.459060 4.637092 6 7 8 9 10 6 C 0.000000 7 H 4.933175 0.000000 8 H 2.179205 5.559247 0.000000 9 H 3.436974 3.705850 2.491355 0.000000 10 C 4.228068 1.081222 4.592545 2.663869 0.000000 11 C 3.697203 2.689471 5.306567 4.634320 2.881292 12 H 2.135122 4.932223 4.304613 5.000745 4.638640 13 H 1.087475 6.014574 2.463907 4.306537 5.313637 14 H 4.055290 3.716060 5.926063 5.576960 3.948280 15 O 4.621838 2.793938 5.875542 4.864804 2.913290 16 S 4.870039 2.581352 5.585919 4.175825 2.400000 17 O 4.843440 3.646722 5.165663 3.931181 3.093096 18 H 4.611992 2.104446 6.006140 4.923562 2.690924 19 H 4.867719 1.798884 4.763422 2.447274 1.080893 11 12 13 14 15 11 C 0.000000 12 H 2.662090 0.000000 13 H 4.594384 2.495292 0.000000 14 H 1.084062 2.461749 4.776613 0.000000 15 O 2.006111 3.944840 5.527156 2.407997 0.000000 16 S 3.050334 4.810657 5.833268 3.720757 1.455792 17 O 4.095118 5.228395 5.703732 4.721780 2.620770 18 H 1.085618 3.714257 5.565806 1.815887 2.147257 19 H 3.959466 5.582304 5.927025 5.020881 3.756640 16 17 18 19 16 S 0.000000 17 O 1.423601 0.000000 18 H 3.054340 4.319978 0.000000 19 H 2.883803 3.254944 3.720792 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 2.555227 -1.108462 -0.264179 2 6 0 1.491049 -1.390663 0.525132 3 6 0 0.516462 -0.365897 0.889609 4 6 0 0.729208 0.979511 0.373789 5 6 0 1.872892 1.211066 -0.497700 6 6 0 2.753407 0.224264 -0.792290 7 1 0 -1.225993 0.012145 2.115561 8 1 0 3.286945 -1.872026 -0.528020 9 1 0 1.326776 -2.392937 0.918783 10 6 0 -0.628193 -0.704538 1.569630 11 6 0 -0.208302 1.966056 0.572903 12 1 0 1.998238 2.218747 -0.894766 13 1 0 3.617965 0.397285 -1.428848 14 1 0 -0.179894 2.902023 0.026690 15 8 0 -1.760114 1.132873 -0.387392 16 16 0 -2.065206 -0.288319 -0.307004 17 8 0 -1.806361 -1.353100 -1.215784 18 1 0 -0.911173 1.966101 1.400272 19 1 0 -0.828267 -1.724442 1.866439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6529167 0.8074110 0.6940940 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 341.1719946491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503447914764E-02 A.U. after 22 cycles NFock= 21 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=9.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.19D-04 Max=5.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.02D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.02D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.80D-06 Max=1.08D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.24D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.92D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.75D-09 Max=5.15D-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 -- -1.16910 -1.09750 -1.08432 -1.01343 -0.98690 Alpha occ. eigenvalues -- -0.90056 -0.84435 -0.77139 -0.74996 -0.71334 Alpha occ. eigenvalues -- -0.63116 -0.60890 -0.58894 -0.56802 -0.54571 Alpha occ. eigenvalues -- -0.53564 -0.52471 -0.51731 -0.50977 -0.49444 Alpha occ. eigenvalues -- -0.47799 -0.45348 -0.44404 -0.43187 -0.42721 Alpha occ. eigenvalues -- -0.39698 -0.37477 -0.34288 -0.30804 Alpha virt. eigenvalues -- -0.03042 -0.01374 0.01955 0.03315 0.04581 Alpha virt. eigenvalues -- 0.09476 0.10306 0.14414 0.14594 0.16268 Alpha virt. eigenvalues -- 0.17234 0.18425 0.18888 0.19559 0.20837 Alpha virt. eigenvalues -- 0.20992 0.21234 0.21599 0.21700 0.22549 Alpha virt. eigenvalues -- 0.22786 0.22931 0.23662 0.28005 0.28980 Alpha virt. eigenvalues -- 0.29530 0.30155 0.33150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057737 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245701 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071119 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829911 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858746 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839385 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536022 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.073462 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858724 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.846999 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854103 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631211 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.819597 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607539 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853084 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828131 Mulliken charges: 1 1 C -0.057737 2 C -0.245701 3 C 0.197037 4 C -0.169450 5 C -0.071119 6 C -0.216118 7 H 0.170089 8 H 0.141254 9 H 0.160615 10 C -0.536022 11 C -0.073462 12 H 0.141276 13 H 0.153001 14 H 0.145897 15 O -0.631211 16 S 1.180403 17 O -0.607539 18 H 0.146916 19 H 0.171869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083518 2 C -0.085086 3 C 0.197037 4 C -0.169450 5 C 0.070157 6 C -0.063117 10 C -0.194064 11 C 0.219351 15 O -0.631211 16 S 1.180403 17 O -0.607539 APT charges: 1 1 C -0.057737 2 C -0.245701 3 C 0.197037 4 C -0.169450 5 C -0.071119 6 C -0.216118 7 H 0.170089 8 H 0.141254 9 H 0.160615 10 C -0.536022 11 C -0.073462 12 H 0.141276 13 H 0.153001 14 H 0.145897 15 O -0.631211 16 S 1.180403 17 O -0.607539 18 H 0.146916 19 H 0.171869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083518 2 C -0.085086 3 C 0.197037 4 C -0.169450 5 C 0.070157 6 C -0.063117 10 C -0.194064 11 C 0.219351 15 O -0.631211 16 S 1.180403 17 O -0.607539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0053 Y= 1.5001 Z= 2.2642 Tot= 2.7160 N-N= 3.411719946491D+02 E-N=-6.109289057768D+02 KE=-3.439979319190D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.146 -4.511 122.654 -18.306 2.134 54.082 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 -0.000017837 0.000031998 0.000027439 2 6 0.000003265 -0.000019837 -0.000018241 3 6 -0.000028821 0.000023103 0.000036989 4 6 -0.000069964 0.000022570 0.000012557 5 6 0.000060821 0.000068799 -0.000018948 6 6 -0.000016945 -0.000044451 -0.000003424 7 1 0.000016037 0.000037474 -0.000028754 8 1 0.000001756 -0.000012049 -0.000003436 9 1 -0.000014191 -0.000004106 0.000009378 10 6 0.003318982 0.000859604 0.004187906 11 6 0.000195868 -0.000155629 0.000173591 12 1 -0.000020678 -0.000016578 0.000006448 13 1 0.000003096 0.000014505 -0.000001148 14 1 0.000001022 0.000014899 -0.000012725 15 8 -0.000206241 0.000126506 -0.000105877 16 16 -0.003233929 -0.000957181 -0.004300800 17 8 -0.000010142 0.000010717 0.000032489 18 1 0.000004034 -0.000003653 0.000009061 19 1 0.000013867 0.000003310 -0.000002504 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300800 RMS 0.001020449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012100671 RMS 0.002673717 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 --- -0.07403 0.00678 0.00828 0.00894 0.01108 Eigenvalues --- 0.01644 0.01662 0.01982 0.02263 0.02310 Eigenvalues --- 0.02482 0.02700 0.02902 0.03043 0.03307 Eigenvalues --- 0.03678 0.06378 0.07541 0.07888 0.08560 Eigenvalues --- 0.09452 0.10297 0.10802 0.10942 0.11158 Eigenvalues --- 0.11261 0.13771 0.14832 0.14985 0.16489 Eigenvalues --- 0.19183 0.20989 0.24422 0.26262 0.26363 Eigenvalues --- 0.26799 0.27174 0.27482 0.27952 0.28062 Eigenvalues --- 0.29610 0.40503 0.41367 0.43041 0.46003 Eigenvalues --- 0.48841 0.57193 0.63874 0.66680 0.70511 Eigenvalues --- 0.80747 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65851 -0.29422 0.28336 0.23978 -0.22567 R18 R19 R7 A29 R9 1 0.19965 -0.16580 0.15936 -0.13938 0.13340 RFO step: Lambda0=1.317380707D-03 Lambda=-2.14153731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03897139 RMS(Int)= 0.00073787 Iteration 2 RMS(Cart)= 0.00112315 RMS(Int)= 0.00023738 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00023738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55995 0.00035 0.00000 -0.00133 -0.00133 2.55862 R2 2.73478 0.00057 0.00000 0.00289 0.00289 2.73767 R3 2.05976 0.00001 0.00000 0.00026 0.00026 2.06002 R4 2.75978 -0.00020 0.00000 0.00046 0.00046 2.76024 R5 2.05841 0.00000 0.00000 0.00067 0.00067 2.05909 R6 2.75243 -0.00241 0.00000 0.00735 0.00735 2.75978 R7 2.59612 0.00051 0.00000 0.00119 0.00119 2.59731 R8 2.75221 -0.00034 0.00000 0.00682 0.00682 2.75903 R9 2.59921 -0.00230 0.00000 -0.01442 -0.01442 2.58479 R10 2.56047 0.00028 0.00000 -0.00283 -0.00283 2.55764 R11 2.06040 -0.00001 0.00000 0.00012 0.00012 2.06052 R12 2.05503 0.00000 0.00000 0.00071 0.00071 2.05574 R13 2.04321 0.00005 0.00000 0.00489 0.00489 2.04810 R14 2.04259 0.00000 0.00000 0.00332 0.00332 2.04592 R15 2.04858 0.00001 0.00000 -0.00199 -0.00199 2.04659 R16 3.79100 -0.00361 0.00000 0.18187 0.18186 3.97286 R17 2.05152 -0.00015 0.00000 -0.00273 -0.00253 2.04899 R18 2.75105 0.00048 0.00000 -0.00834 -0.00834 2.74270 R19 4.05773 -0.00069 0.00000 0.02344 0.02335 4.08108 R20 2.69022 0.00001 0.00000 0.00463 0.00463 2.69485 A1 2.10836 0.00007 0.00000 0.00016 0.00016 2.10852 A2 2.12054 -0.00005 0.00000 0.00054 0.00055 2.12108 A3 2.05428 -0.00003 0.00000 -0.00071 -0.00070 2.05357 A4 2.12172 -0.00072 0.00000 0.00078 0.00078 2.12250 A5 2.11849 0.00035 0.00000 -0.00036 -0.00036 2.11813 A6 2.04297 0.00038 0.00000 -0.00042 -0.00042 2.04255 A7 2.05139 0.00047 0.00000 0.00070 0.00070 2.05209 A8 2.10203 0.00250 0.00000 -0.00034 -0.00034 2.10168 A9 2.12315 -0.00317 0.00000 -0.00077 -0.00077 2.12238 A10 2.06403 0.00104 0.00000 -0.00355 -0.00356 2.06047 A11 2.10797 -0.00611 0.00000 0.00524 0.00524 2.11321 A12 2.10347 0.00489 0.00000 -0.00102 -0.00102 2.10244 A13 2.12307 -0.00092 0.00000 0.00088 0.00088 2.12395 A14 2.04332 0.00048 0.00000 -0.00217 -0.00218 2.04114 A15 2.11672 0.00043 0.00000 0.00131 0.00131 2.11804 A16 2.09713 0.00001 0.00000 0.00116 0.00116 2.09829 A17 2.05895 0.00001 0.00000 -0.00148 -0.00148 2.05747 A18 2.12708 -0.00002 0.00000 0.00031 0.00032 2.12740 A19 2.14983 -0.00002 0.00000 -0.00644 -0.00665 2.14317 A20 2.12086 0.00003 0.00000 -0.00273 -0.00295 2.11791 A21 1.96541 0.00000 0.00000 -0.00178 -0.00201 1.96340 A22 2.12759 0.00087 0.00000 0.00569 0.00518 2.13277 A23 1.73155 -0.01210 0.00000 -0.03087 -0.03074 1.70081 A24 2.15514 0.00134 0.00000 0.01176 0.01054 2.16568 A25 1.70890 0.00904 0.00000 0.03476 0.03487 1.74377 A26 1.98333 -0.00166 0.00000 -0.00422 -0.00510 1.97823 A27 2.14258 -0.00886 0.00000 -0.02165 -0.02232 2.12026 A28 1.99951 -0.00641 0.00000 -0.01002 -0.00911 1.99040 A29 2.28739 -0.00009 0.00000 -0.01037 -0.01037 2.27702 D1 -0.01537 -0.00058 0.00000 0.00057 0.00057 -0.01480 D2 3.12975 -0.00114 0.00000 -0.00133 -0.00133 3.12843 D3 3.13162 0.00012 0.00000 0.00069 0.00069 3.13232 D4 -0.00644 -0.00044 0.00000 -0.00120 -0.00120 -0.00764 D5 0.00331 0.00046 0.00000 -0.00066 -0.00066 0.00265 D6 -3.13144 0.00056 0.00000 -0.00014 -0.00014 -3.13159 D7 3.13970 -0.00022 0.00000 -0.00078 -0.00078 3.13893 D8 0.00495 -0.00012 0.00000 -0.00026 -0.00026 0.00469 D9 -0.00124 -0.00035 0.00000 0.00188 0.00188 0.00065 D10 3.01901 -0.00237 0.00000 -0.00185 -0.00185 3.01716 D11 3.13697 0.00019 0.00000 0.00370 0.00370 3.14067 D12 -0.12597 -0.00183 0.00000 -0.00003 -0.00003 -0.12600 D13 0.02847 0.00138 0.00000 -0.00424 -0.00423 0.02424 D14 3.03761 0.00027 0.00000 0.00143 0.00143 3.03904 D15 -2.99021 0.00300 0.00000 -0.00049 -0.00049 -2.99070 D16 0.01892 0.00189 0.00000 0.00517 0.00518 0.02410 D17 2.81234 0.00090 0.00000 -0.01483 -0.01480 2.79754 D18 0.01981 0.00091 0.00000 0.02484 0.02481 0.04462 D19 -0.45567 -0.00092 0.00000 -0.01861 -0.01858 -0.47425 D20 3.03498 -0.00091 0.00000 0.02106 0.02103 3.05601 D21 -0.04143 -0.00153 0.00000 0.00433 0.00432 -0.03711 D22 3.11304 -0.00099 0.00000 0.00276 0.00275 3.11579 D23 -3.05093 0.00044 0.00000 -0.00181 -0.00180 -3.05273 D24 0.10355 0.00098 0.00000 -0.00339 -0.00337 0.10018 D25 -2.90677 0.00454 0.00000 0.01249 0.01253 -2.89424 D26 -1.06755 0.00755 0.00000 0.03572 0.03568 -1.03186 D27 0.44529 0.00140 0.00000 -0.06737 -0.06740 0.37789 D28 0.09937 0.00309 0.00000 0.01810 0.01816 0.11753 D29 1.93860 0.00610 0.00000 0.04133 0.04131 1.97991 D30 -2.83175 -0.00005 0.00000 -0.06176 -0.06177 -2.89352 D31 0.02565 0.00060 0.00000 -0.00180 -0.00180 0.02385 D32 -3.12305 0.00050 0.00000 -0.00234 -0.00235 -3.12540 D33 -3.12937 0.00004 0.00000 -0.00019 -0.00019 -3.12955 D34 0.00512 -0.00006 0.00000 -0.00073 -0.00073 0.00439 D35 0.69795 -0.00013 0.00000 -0.00285 -0.00217 0.69578 D36 2.86683 0.00004 0.00000 0.00463 0.00429 2.87112 D37 -1.76142 -0.00078 0.00000 -0.01937 -0.01976 -1.78117 D38 -2.33949 0.00076 0.00000 -0.00624 -0.00585 -2.34534 Item Value Threshold Converged? Maximum Force 0.012101 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.133345 0.001800 NO RMS Displacement 0.039699 0.001200 NO Predicted change in Energy=-4.366987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542761 -1.107420 0.277703 2 6 0 -1.471469 -1.386136 -0.501954 3 6 0 -0.507822 -0.354251 -0.876268 4 6 0 -0.738413 0.998925 -0.377726 5 6 0 -1.894890 1.225425 0.484194 6 6 0 -2.761971 0.231157 0.786546 7 1 0 1.227410 0.031041 -2.108298 8 1 0 -3.265779 -1.876754 0.549229 9 1 0 -1.291317 -2.392260 -0.879494 10 6 0 0.645788 -0.688877 -1.544314 11 6 0 0.178294 1.993005 -0.583562 12 1 0 -2.035923 2.236909 0.866218 13 1 0 -3.632807 0.399780 1.416330 14 1 0 0.143852 2.930770 -0.042898 15 8 0 1.799915 1.074011 0.388890 16 16 0 2.054582 -0.348856 0.258177 17 8 0 1.784373 -1.423663 1.155620 18 1 0 0.926639 1.976570 -1.368015 19 1 0 0.847630 -1.709690 -1.843203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353963 0.000000 3 C 2.457619 1.460656 0.000000 4 C 2.849903 2.498263 1.460411 0.000000 5 C 2.429926 2.823478 2.504035 1.460017 0.000000 6 C 1.448710 2.437471 2.861615 2.457597 1.353446 7 H 4.604703 3.445676 2.162724 2.792157 4.230405 8 H 1.090117 2.136642 3.457801 3.939080 3.392208 9 H 2.134487 1.089622 2.183428 3.472407 3.913003 10 C 3.696184 2.460785 1.374437 2.474998 3.772856 11 C 4.214090 3.761246 2.462933 1.367814 2.455071 12 H 3.433332 3.913689 3.476415 2.182552 1.090382 13 H 2.180899 3.397159 3.948430 3.457619 2.137971 14 H 4.860829 4.632027 3.451165 2.150006 2.709704 15 O 4.861054 4.189019 2.994363 2.652630 3.699135 16 S 4.659546 3.753237 2.802304 3.165708 4.257673 17 O 4.426606 3.653692 3.244437 3.818970 4.583172 18 H 4.925050 4.220045 2.780687 2.169991 3.457734 19 H 4.044222 2.698492 2.146958 3.464065 4.642531 6 7 8 9 10 6 C 0.000000 7 H 4.933085 0.000000 8 H 2.180236 5.557957 0.000000 9 H 3.438143 3.704906 2.491084 0.000000 10 C 4.229916 1.083810 4.592857 2.663808 0.000000 11 C 3.691404 2.697178 5.302818 4.634423 2.886881 12 H 2.134604 4.935883 4.305258 5.003114 4.643539 13 H 1.087849 6.015037 2.463570 4.306840 5.315727 14 H 4.052123 3.721344 5.923553 5.576222 3.950700 15 O 4.656108 2.766134 5.864638 4.814515 2.859556 16 S 4.880039 2.535496 5.543052 4.082258 2.312852 17 O 4.852205 3.616564 5.106568 3.813101 3.020915 18 H 4.614590 2.103227 6.008352 4.923886 2.685994 19 H 4.869465 1.801292 4.761489 2.443303 1.082652 11 12 13 14 15 11 C 0.000000 12 H 2.657838 0.000000 13 H 4.589381 2.495537 0.000000 14 H 1.083008 2.461575 4.774768 0.000000 15 O 2.102349 4.036561 5.569981 2.525181 0.000000 16 S 3.116616 4.877307 5.852193 3.807556 1.451376 17 O 4.156665 5.298887 5.721779 4.805085 2.612756 18 H 1.084277 3.719724 5.570223 1.810852 2.159615 19 H 3.967954 5.588513 5.928636 5.026954 3.692977 16 17 18 19 16 S 0.000000 17 O 1.426053 0.000000 18 H 3.053582 4.320420 0.000000 19 H 2.779280 3.154717 3.717601 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 2.511598 -1.173757 -0.226297 2 6 0 1.422173 -1.401618 0.544707 3 6 0 0.484845 -0.332914 0.880567 4 6 0 0.762334 1.000290 0.352963 5 6 0 1.936436 1.171452 -0.497822 6 6 0 2.777413 0.144944 -0.764007 7 1 0 -1.254378 0.133383 2.078502 8 1 0 3.214890 -1.970491 -0.469092 9 1 0 1.207064 -2.392469 0.943731 10 6 0 -0.687035 -0.616941 1.540190 11 6 0 -0.126962 2.025718 0.521977 12 1 0 2.112665 2.168704 -0.902006 13 1 0 3.661206 0.272368 -1.385367 14 1 0 -0.057353 2.948576 -0.040511 15 8 0 -1.762184 1.131505 -0.450803 16 16 0 -2.060915 -0.279612 -0.289550 17 8 0 -1.810965 -1.383518 -1.157044 18 1 0 -0.885850 2.050533 1.296012 19 1 0 -0.923212 -1.623751 1.860641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587448 0.8134641 0.6902488 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 341.2341194627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.016410 0.003728 0.010343 Ang= 2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539342118560E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140459 0.000197201 0.000152263 2 6 0.000230570 0.000123415 -0.000193935 3 6 -0.001046109 0.000312061 0.000269321 4 6 -0.000931747 -0.001052504 0.000214597 5 6 0.000248821 0.000103893 -0.000283577 6 6 -0.000102376 -0.000286532 -0.000009493 7 1 -0.000190564 0.000072709 -0.000386774 8 1 0.000004091 -0.000003526 -0.000000446 9 1 0.000002838 -0.000004926 0.000013493 10 6 0.000744499 -0.000101634 0.000019547 11 6 0.001343379 0.000142041 0.000479645 12 1 -0.000003461 -0.000004373 0.000000592 13 1 0.000011921 -0.000000331 0.000002726 14 1 -0.000223225 0.000338727 -0.000143130 15 8 -0.000223595 0.001164229 0.000093678 16 16 0.000565394 -0.000717894 0.000178255 17 8 -0.000045389 -0.000142636 0.000177316 18 1 -0.000050572 -0.000004281 -0.000252644 19 1 -0.000194017 -0.000135640 -0.000331436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343379 RMS 0.000403571 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 0.001792441 RMS 0.000414596 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 --- -0.07744 0.00677 0.00828 0.00893 0.01108 Eigenvalues --- 0.01637 0.01680 0.01970 0.02274 0.02309 Eigenvalues --- 0.02633 0.02698 0.02876 0.03045 0.03275 Eigenvalues --- 0.03674 0.06369 0.07596 0.07892 0.08543 Eigenvalues --- 0.09455 0.10296 0.10802 0.10942 0.11158 Eigenvalues --- 0.11261 0.13770 0.14832 0.14989 0.16490 Eigenvalues --- 0.19201 0.21232 0.24442 0.26262 0.26361 Eigenvalues --- 0.26799 0.27167 0.27484 0.27956 0.28062 Eigenvalues --- 0.29606 0.40507 0.41397 0.43062 0.46001 Eigenvalues --- 0.48943 0.57395 0.63874 0.66681 0.70521 Eigenvalues --- 0.81127 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.66743 0.28678 -0.28399 0.23971 -0.21481 R18 R19 R7 A29 R9 1 0.19629 -0.16568 0.15747 -0.13484 0.13010 RFO step: Lambda0=8.501971909D-07 Lambda=-4.01000163D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00552106 RMS(Int)= 0.00001414 Iteration 2 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55862 0.00010 0.00000 0.00024 0.00024 2.55886 R2 2.73767 -0.00026 0.00000 -0.00030 -0.00030 2.73736 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76024 -0.00017 0.00000 -0.00032 -0.00032 2.75992 R5 2.05909 0.00000 0.00000 -0.00007 -0.00007 2.05902 R6 2.75978 -0.00011 0.00000 -0.00062 -0.00061 2.75916 R7 2.59731 0.00068 0.00000 0.00004 0.00004 2.59735 R8 2.75903 -0.00020 0.00000 -0.00100 -0.00100 2.75803 R9 2.58479 0.00140 0.00000 0.00178 0.00178 2.58658 R10 2.55764 0.00014 0.00000 0.00041 0.00041 2.55805 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00008 -0.00008 2.05565 R13 2.04810 0.00015 0.00000 -0.00016 -0.00016 2.04795 R14 2.04592 0.00018 0.00000 0.00014 0.00014 2.04605 R15 2.04659 0.00023 0.00000 0.00052 0.00052 2.04711 R16 3.97286 0.00024 0.00000 -0.00641 -0.00641 3.96645 R17 2.04899 0.00016 0.00000 0.00070 0.00070 2.04969 R18 2.74270 0.00090 0.00000 0.00155 0.00155 2.74425 R19 4.08108 0.00006 0.00000 0.00024 0.00024 4.08133 R20 2.69485 0.00023 0.00000 -0.00029 -0.00029 2.69456 A1 2.10852 -0.00005 0.00000 0.00012 0.00012 2.10864 A2 2.12108 0.00002 0.00000 -0.00018 -0.00018 2.12090 A3 2.05357 0.00003 0.00000 0.00006 0.00006 2.05363 A4 2.12250 0.00006 0.00000 -0.00027 -0.00027 2.12223 A5 2.11813 -0.00003 0.00000 0.00001 0.00001 2.11814 A6 2.04255 -0.00002 0.00000 0.00026 0.00026 2.04281 A7 2.05209 0.00002 0.00000 -0.00003 -0.00003 2.05207 A8 2.10168 -0.00019 0.00000 0.00079 0.00079 2.10248 A9 2.12238 0.00020 0.00000 -0.00060 -0.00060 2.12178 A10 2.06047 -0.00005 0.00000 0.00062 0.00062 2.06110 A11 2.11321 0.00060 0.00000 -0.00112 -0.00112 2.11209 A12 2.10244 -0.00051 0.00000 0.00087 0.00087 2.10332 A13 2.12395 0.00009 0.00000 -0.00032 -0.00032 2.12363 A14 2.04114 -0.00004 0.00000 0.00040 0.00040 2.04155 A15 2.11804 -0.00005 0.00000 -0.00008 -0.00008 2.11796 A16 2.09829 -0.00005 0.00000 -0.00007 -0.00007 2.09822 A17 2.05747 0.00003 0.00000 0.00017 0.00017 2.05765 A18 2.12740 0.00002 0.00000 -0.00010 -0.00010 2.12729 A19 2.14317 -0.00013 0.00000 -0.00023 -0.00023 2.14294 A20 2.11791 -0.00012 0.00000 -0.00034 -0.00034 2.11756 A21 1.96340 0.00004 0.00000 -0.00049 -0.00050 1.96291 A22 2.13277 -0.00008 0.00000 0.00058 0.00057 2.13334 A23 1.70081 0.00179 0.00000 0.00456 0.00457 1.70538 A24 2.16568 -0.00027 0.00000 -0.00207 -0.00209 2.16359 A25 1.74377 -0.00113 0.00000 0.00169 0.00168 1.74546 A26 1.97823 0.00025 0.00000 0.00029 0.00028 1.97850 A27 2.12026 0.00100 0.00000 -0.00212 -0.00212 2.11814 A28 1.99040 0.00064 0.00000 -0.00424 -0.00424 1.98616 A29 2.27702 -0.00011 0.00000 -0.00036 -0.00036 2.27666 D1 -0.01480 0.00009 0.00000 0.00007 0.00007 -0.01473 D2 3.12843 0.00017 0.00000 -0.00012 -0.00012 3.12831 D3 3.13232 -0.00001 0.00000 -0.00003 -0.00003 3.13229 D4 -0.00764 0.00006 0.00000 -0.00022 -0.00022 -0.00786 D5 0.00265 -0.00007 0.00000 -0.00084 -0.00084 0.00181 D6 -3.13159 -0.00008 0.00000 -0.00080 -0.00080 -3.13239 D7 3.13893 0.00003 0.00000 -0.00075 -0.00075 3.13818 D8 0.00469 0.00002 0.00000 -0.00071 -0.00071 0.00398 D9 0.00065 0.00006 0.00000 0.00183 0.00183 0.00248 D10 3.01716 0.00035 0.00000 0.00328 0.00328 3.02045 D11 3.14067 -0.00001 0.00000 0.00202 0.00201 -3.14050 D12 -0.12600 0.00028 0.00000 0.00347 0.00347 -0.12253 D13 0.02424 -0.00022 0.00000 -0.00291 -0.00291 0.02133 D14 3.03904 0.00000 0.00000 0.00054 0.00054 3.03958 D15 -2.99070 -0.00048 0.00000 -0.00449 -0.00449 -2.99519 D16 0.02410 -0.00026 0.00000 -0.00104 -0.00104 0.02306 D17 2.79754 -0.00050 0.00000 -0.00018 -0.00018 2.79737 D18 0.04462 0.00017 0.00000 0.00332 0.00332 0.04794 D19 -0.47425 -0.00021 0.00000 0.00138 0.00138 -0.47287 D20 3.05601 0.00046 0.00000 0.00488 0.00488 3.06089 D21 -0.03711 0.00025 0.00000 0.00227 0.00227 -0.03483 D22 3.11579 0.00015 0.00000 0.00176 0.00177 3.11756 D23 -3.05273 -0.00006 0.00000 -0.00100 -0.00100 -3.05373 D24 0.10018 -0.00015 0.00000 -0.00151 -0.00151 0.09866 D25 -2.89424 -0.00092 0.00000 -0.01190 -0.01190 -2.90613 D26 -1.03186 -0.00108 0.00000 -0.00646 -0.00645 -1.03831 D27 0.37789 -0.00002 0.00000 -0.00001 -0.00001 0.37788 D28 0.11753 -0.00066 0.00000 -0.00839 -0.00839 0.10914 D29 1.97991 -0.00082 0.00000 -0.00295 -0.00294 1.97696 D30 -2.89352 0.00024 0.00000 0.00350 0.00349 -2.89003 D31 0.02385 -0.00010 0.00000 -0.00038 -0.00038 0.02346 D32 -3.12540 -0.00009 0.00000 -0.00042 -0.00042 -3.12583 D33 -3.12955 0.00000 0.00000 0.00015 0.00015 -3.12940 D34 0.00439 0.00001 0.00000 0.00011 0.00011 0.00449 D35 0.69578 -0.00013 0.00000 0.00217 0.00217 0.69795 D36 2.87112 0.00002 0.00000 0.00464 0.00464 2.87576 D37 -1.78117 0.00007 0.00000 -0.00015 -0.00015 -1.78133 D38 -2.34534 -0.00010 0.00000 0.00085 0.00085 -2.34449 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.019733 0.001800 NO RMS Displacement 0.005515 0.001200 NO Predicted change in Energy=-1.963356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544734 -1.107716 0.276538 2 6 0 -1.473634 -1.387127 -0.503359 3 6 0 -0.509108 -0.355932 -0.876648 4 6 0 -0.737191 0.996212 -0.375116 5 6 0 -1.893778 1.224057 0.485405 6 6 0 -2.762594 0.230563 0.786288 7 1 0 1.223635 0.031784 -2.111094 8 1 0 -3.268554 -1.876537 0.547358 9 1 0 -1.294525 -2.393185 -0.881464 10 6 0 0.642734 -0.689519 -1.548299 11 6 0 0.181883 1.989311 -0.581412 12 1 0 -2.033739 2.235346 0.868290 13 1 0 -3.633625 0.399949 1.415520 14 1 0 0.144684 2.931003 -0.047243 15 8 0 1.802665 1.080219 0.394413 16 16 0 2.060585 -0.343075 0.265649 17 8 0 1.791386 -1.416912 1.164313 18 1 0 0.928130 1.970423 -1.368319 19 1 0 0.841116 -1.709177 -1.853645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354092 0.000000 3 C 2.457396 1.460487 0.000000 4 C 2.849277 2.497819 1.460086 0.000000 5 C 2.429924 2.823554 2.503770 1.459487 0.000000 6 C 1.448550 2.437525 2.861386 2.457099 1.353662 7 H 4.604330 3.445777 2.162539 2.790803 4.228662 8 H 1.090112 2.136648 3.457539 3.938457 3.392275 9 H 2.134578 1.089585 2.183416 3.472035 3.913039 10 C 3.696603 2.461213 1.374458 2.474317 3.772482 11 C 4.214509 3.761271 2.462680 1.368758 2.456029 12 H 3.433271 3.913751 3.476209 2.182326 1.090365 13 H 2.180830 3.397249 3.948164 3.457056 2.138068 14 H 4.863029 4.633923 3.452433 2.151423 2.711588 15 O 4.868350 4.198563 3.003734 2.655203 3.700359 16 S 4.668379 3.764588 2.812175 3.167306 4.259247 17 O 4.436856 3.666385 3.253226 3.819256 4.584329 18 H 4.923543 4.217792 2.778366 2.169984 3.457820 19 H 4.045173 2.699085 2.146835 3.463558 4.642700 6 7 8 9 10 6 C 0.000000 7 H 4.931973 0.000000 8 H 2.180127 5.557771 0.000000 9 H 3.438121 3.705887 2.491033 0.000000 10 C 4.230024 1.083726 4.593361 2.664605 0.000000 11 C 3.692389 2.693898 5.303246 4.634229 2.885028 12 H 2.134738 4.933852 4.305270 5.003136 4.643086 13 H 1.087805 6.013778 2.463610 4.306870 5.315864 14 H 4.054555 3.718748 5.925891 5.578013 3.950874 15 O 4.660158 2.777059 5.872228 4.825452 2.872550 16 S 4.884996 2.547531 5.552530 4.095801 2.328247 17 O 4.857552 3.626204 5.118094 3.828990 3.034266 18 H 4.614205 2.096988 6.006752 4.921209 2.681257 19 H 4.870171 1.800984 4.762585 2.444170 1.082725 11 12 13 14 15 11 C 0.000000 12 H 2.659163 0.000000 13 H 4.590415 2.495552 0.000000 14 H 1.083284 2.463263 4.777188 0.000000 15 O 2.098956 4.034460 5.573031 2.523759 0.000000 16 S 3.112404 4.875953 5.856477 3.806333 1.452195 17 O 4.152158 5.296999 5.726678 4.804567 2.613148 18 H 1.084649 3.720923 5.570077 1.811558 2.159744 19 H 3.966356 5.588648 5.929517 5.027860 3.709322 16 17 18 19 16 S 0.000000 17 O 1.425900 0.000000 18 H 3.050341 4.316651 0.000000 19 H 2.800848 3.177500 3.712488 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 2.518044 -1.167166 -0.232483 2 6 0 1.431551 -1.401047 0.541078 3 6 0 0.490998 -0.336767 0.881210 4 6 0 0.760527 0.997618 0.353365 5 6 0 1.931958 1.175941 -0.498723 6 6 0 2.777071 0.153454 -0.768361 7 1 0 -1.243899 0.123519 2.087381 8 1 0 3.223908 -1.960616 -0.478531 9 1 0 1.221555 -2.393534 0.938653 10 6 0 -0.676492 -0.625008 1.546808 11 6 0 -0.133820 2.018983 0.527885 12 1 0 2.103012 2.174590 -0.901631 13 1 0 3.659020 0.285956 -1.391200 14 1 0 -0.065723 2.947507 -0.025930 15 8 0 -1.767773 1.132142 -0.446449 16 16 0 -2.065031 -0.280676 -0.290072 17 8 0 -1.815022 -1.380579 -1.162367 18 1 0 -0.888704 2.037015 1.306531 19 1 0 -0.905336 -1.632160 1.871720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572982 0.8106986 0.6892774 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 341.0716278392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001665 -0.000870 -0.001060 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540738638523E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 0.000006441 -0.000005033 -0.000007504 2 6 -0.000009838 -0.000014855 0.000017008 3 6 0.000139987 -0.000023752 0.000016264 4 6 -0.000022171 0.000083286 -0.000030373 5 6 -0.000002209 -0.000009774 0.000001066 6 6 0.000004191 0.000007025 0.000000227 7 1 0.000036253 -0.000037178 0.000074745 8 1 0.000000119 0.000000079 -0.000000278 9 1 -0.000000724 0.000001658 -0.000002194 10 6 -0.000028263 0.000061795 0.000081525 11 6 0.000112635 -0.000031948 0.000041527 12 1 -0.000000752 -0.000000434 0.000000395 13 1 -0.000000102 0.000000681 -0.000000528 14 1 -0.000039980 -0.000016654 0.000017808 15 8 -0.000067993 -0.000071761 -0.000095186 16 16 -0.000165475 -0.000018719 -0.000167132 17 8 0.000002496 0.000025290 -0.000042711 18 1 -0.000025171 0.000007889 0.000004086 19 1 0.000060556 0.000042405 0.000091256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167132 RMS 0.000052704 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 0.000723885 RMS 0.000160156 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 --- -0.08311 0.00319 0.00818 0.00869 0.01109 Eigenvalues --- 0.01389 0.01685 0.01903 0.02221 0.02280 Eigenvalues --- 0.02434 0.02714 0.02859 0.03038 0.03216 Eigenvalues --- 0.03611 0.06297 0.07802 0.07940 0.08543 Eigenvalues --- 0.09538 0.10296 0.10803 0.10942 0.11157 Eigenvalues --- 0.11261 0.13770 0.14833 0.15010 0.16491 Eigenvalues --- 0.19264 0.22578 0.24793 0.26262 0.26363 Eigenvalues --- 0.26809 0.27167 0.27489 0.28011 0.28065 Eigenvalues --- 0.29633 0.40540 0.41520 0.43208 0.45999 Eigenvalues --- 0.49302 0.58378 0.63874 0.66681 0.70571 Eigenvalues --- 0.83035 Eigenvectors required to have negative eigenvalues: R16 D27 D30 D19 R18 1 -0.67827 0.26086 0.24884 -0.24847 0.19761 D17 A28 R19 R7 A25 1 -0.19016 -0.15973 -0.15695 0.15189 0.14231 RFO step: Lambda0=3.179111223D-06 Lambda=-4.93424543D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196775 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55886 0.00001 0.00000 -0.00012 -0.00012 2.55875 R2 2.73736 0.00004 0.00000 0.00015 0.00015 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75992 0.00000 0.00000 0.00017 0.00017 2.76009 R5 2.05902 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75916 -0.00012 0.00000 0.00043 0.00043 2.75959 R7 2.59735 -0.00008 0.00000 -0.00028 -0.00028 2.59706 R8 2.75803 -0.00002 0.00000 0.00030 0.00030 2.75833 R9 2.58658 -0.00016 0.00000 -0.00057 -0.00057 2.58601 R10 2.55805 0.00001 0.00000 -0.00015 -0.00015 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 R13 2.04795 -0.00004 0.00000 0.00001 0.00001 2.04796 R14 2.04605 -0.00005 0.00000 -0.00003 -0.00003 2.04602 R15 2.04711 0.00000 0.00000 -0.00003 -0.00003 2.04708 R16 3.96645 -0.00023 0.00000 0.00648 0.00648 3.97293 R17 2.04969 -0.00002 0.00000 -0.00020 -0.00019 2.04950 R18 2.74425 -0.00002 0.00000 -0.00066 -0.00066 2.74359 R19 4.08133 -0.00006 0.00000 0.00029 0.00029 4.08162 R20 2.69456 -0.00005 0.00000 -0.00003 -0.00003 2.69453 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12090 0.00000 0.00000 0.00005 0.00005 2.12095 A3 2.05363 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12223 -0.00004 0.00000 0.00009 0.00009 2.12233 A5 2.11814 0.00002 0.00000 0.00000 0.00000 2.11814 A6 2.04281 0.00002 0.00000 -0.00009 -0.00009 2.04272 A7 2.05207 0.00003 0.00000 -0.00003 -0.00003 2.05204 A8 2.10248 0.00012 0.00000 -0.00023 -0.00023 2.10224 A9 2.12178 -0.00016 0.00000 0.00029 0.00029 2.12207 A10 2.06110 0.00005 0.00000 -0.00020 -0.00020 2.06089 A11 2.11209 -0.00034 0.00000 0.00030 0.00030 2.11239 A12 2.10332 0.00028 0.00000 -0.00012 -0.00012 2.10320 A13 2.12363 -0.00005 0.00000 0.00013 0.00013 2.12375 A14 2.04155 0.00002 0.00000 -0.00013 -0.00013 2.04142 A15 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A16 2.09822 0.00000 0.00000 0.00004 0.00004 2.09826 A17 2.05765 0.00000 0.00000 -0.00007 -0.00007 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.14294 0.00004 0.00000 0.00023 0.00023 2.14317 A20 2.11756 0.00003 0.00000 0.00028 0.00028 2.11784 A21 1.96291 -0.00002 0.00000 0.00005 0.00005 1.96296 A22 2.13334 0.00000 0.00000 -0.00031 -0.00031 2.13303 A23 1.70538 -0.00072 0.00000 -0.00115 -0.00115 1.70424 A24 2.16359 0.00009 0.00000 0.00054 0.00054 2.16413 A25 1.74546 0.00058 0.00000 0.00219 0.00219 1.74764 A26 1.97850 -0.00007 0.00000 0.00001 0.00001 1.97851 A27 2.11814 -0.00045 0.00000 0.00014 0.00014 2.11828 A28 1.98616 -0.00032 0.00000 0.00075 0.00075 1.98691 A29 2.27666 0.00003 0.00000 0.00044 0.00044 2.27710 D1 -0.01473 -0.00004 0.00000 -0.00003 -0.00003 -0.01476 D2 3.12831 -0.00007 0.00000 0.00001 0.00001 3.12832 D3 3.13229 0.00001 0.00000 -0.00002 -0.00002 3.13227 D4 -0.00786 -0.00003 0.00000 0.00002 0.00002 -0.00784 D5 0.00181 0.00003 0.00000 -0.00019 -0.00019 0.00161 D6 -3.13239 0.00004 0.00000 -0.00020 -0.00020 -3.13259 D7 3.13818 -0.00001 0.00000 -0.00020 -0.00020 3.13798 D8 0.00398 -0.00001 0.00000 -0.00021 -0.00021 0.00377 D9 0.00248 -0.00002 0.00000 0.00046 0.00046 0.00293 D10 3.02045 -0.00015 0.00000 0.00071 0.00071 3.02115 D11 -3.14050 0.00001 0.00000 0.00042 0.00042 -3.14008 D12 -0.12253 -0.00012 0.00000 0.00067 0.00067 -0.12186 D13 0.02133 0.00009 0.00000 -0.00067 -0.00067 0.02066 D14 3.03958 0.00000 0.00000 -0.00088 -0.00088 3.03870 D15 -2.99519 0.00019 0.00000 -0.00088 -0.00088 -2.99607 D16 0.02306 0.00011 0.00000 -0.00110 -0.00110 0.02197 D17 2.79737 0.00013 0.00000 0.00106 0.00106 2.79842 D18 0.04794 -0.00003 0.00000 -0.00070 -0.00070 0.04724 D19 -0.47287 0.00001 0.00000 0.00129 0.00129 -0.47158 D20 3.06089 -0.00015 0.00000 -0.00047 -0.00047 3.06042 D21 -0.03483 -0.00010 0.00000 0.00048 0.00048 -0.03436 D22 3.11756 -0.00006 0.00000 0.00043 0.00043 3.11799 D23 -3.05373 0.00003 0.00000 0.00066 0.00066 -3.05307 D24 0.09866 0.00007 0.00000 0.00061 0.00061 0.09927 D25 -2.90613 0.00029 0.00000 0.00051 0.00051 -2.90562 D26 -1.03831 0.00049 0.00000 0.00229 0.00229 -1.03603 D27 0.37788 0.00011 0.00000 -0.00172 -0.00172 0.37616 D28 0.10914 0.00018 0.00000 0.00028 0.00028 0.10943 D29 1.97696 0.00039 0.00000 0.00206 0.00206 1.97903 D30 -2.89003 0.00001 0.00000 -0.00195 -0.00195 -2.89197 D31 0.02346 0.00004 0.00000 -0.00004 -0.00004 0.02342 D32 -3.12583 0.00003 0.00000 -0.00003 -0.00003 -3.12586 D33 -3.12940 0.00001 0.00000 0.00001 0.00001 -3.12939 D34 0.00449 0.00000 0.00000 0.00002 0.00002 0.00451 D35 0.69795 0.00006 0.00000 -0.00037 -0.00037 0.69758 D36 2.87576 0.00000 0.00000 -0.00043 -0.00043 2.87533 D37 -1.78133 -0.00002 0.00000 -0.00035 -0.00035 -1.78168 D38 -2.34449 0.00005 0.00000 -0.00018 -0.00018 -2.34467 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.007140 0.001800 NO RMS Displacement 0.001969 0.001200 NO Predicted change in Energy=-8.775203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544143 -1.107611 0.277301 2 6 0 -1.472705 -1.386899 -0.502068 3 6 0 -0.508765 -0.355328 -0.876193 4 6 0 -0.737643 0.997215 -0.375443 5 6 0 -1.894942 1.224837 0.484445 6 6 0 -2.763124 0.231042 0.785811 7 1 0 1.224001 0.032233 -2.110653 8 1 0 -3.267464 -1.876702 0.548691 9 1 0 -1.292753 -2.393172 -0.879239 10 6 0 0.642833 -0.688931 -1.547946 11 6 0 0.180833 1.990531 -0.581365 12 1 0 -2.035770 2.236359 0.866414 13 1 0 -3.634553 0.400325 1.414542 14 1 0 0.142694 2.932109 -0.047094 15 8 0 1.803945 1.077272 0.394074 16 16 0 2.060552 -0.345750 0.263642 17 8 0 1.791530 -1.420691 1.161012 18 1 0 0.928815 1.971568 -1.366479 19 1 0 0.841992 -1.708722 -1.852278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457487 1.460577 0.000000 4 C 2.849528 2.498069 1.460312 0.000000 5 C 2.429956 2.823589 2.503946 1.459644 0.000000 6 C 1.448630 2.437529 2.861508 2.457256 1.353584 7 H 4.604397 3.445824 2.162538 2.791091 4.229024 8 H 1.090113 2.136624 3.457642 3.938707 3.392269 9 H 2.134533 1.089600 2.183450 3.472274 3.913088 10 C 3.696435 2.460999 1.374307 2.474584 3.772721 11 C 4.214414 3.761317 2.462829 1.368458 2.455825 12 H 3.433313 3.913794 3.476387 2.182389 1.090371 13 H 2.180867 3.397227 3.948294 3.457226 2.138024 14 H 4.862475 4.633610 3.452398 2.150958 2.710954 15 O 4.867568 4.196623 3.002424 2.656734 3.702932 16 S 4.667315 3.762207 2.810819 3.168892 4.261622 17 O 4.435879 3.663633 3.252163 3.821477 4.587661 18 H 4.923900 4.218270 2.778752 2.169930 3.457908 19 H 4.045040 2.698973 2.146849 3.463869 4.642936 6 7 8 9 10 6 C 0.000000 7 H 4.932160 0.000000 8 H 2.180177 5.557823 0.000000 9 H 3.438152 3.705809 2.491026 0.000000 10 C 4.230050 1.083731 4.593159 2.664226 0.000000 11 C 3.692134 2.694783 5.303137 4.634332 2.885696 12 H 2.134675 4.934289 4.305263 5.003193 4.643422 13 H 1.087817 6.013986 2.463596 4.306865 5.315905 14 H 4.053797 3.719783 5.925268 5.577777 3.951535 15 O 4.661297 2.775266 5.871036 4.822328 2.870383 16 S 4.886021 2.545577 5.550930 4.091793 2.325844 17 O 4.859411 3.624482 5.116279 3.823761 3.032067 18 H 4.614347 2.098083 6.007146 4.921760 2.681972 19 H 4.870222 1.801004 4.762404 2.443851 1.082708 11 12 13 14 15 11 C 0.000000 12 H 2.658913 0.000000 13 H 4.590159 2.495510 0.000000 14 H 1.083268 2.462573 4.776390 0.000000 15 O 2.102384 4.038564 5.574663 2.528795 0.000000 16 S 3.115379 4.879597 5.857936 3.810392 1.451844 17 O 4.155317 5.301795 5.729114 4.808851 2.613076 18 H 1.084546 3.720845 5.570206 1.811464 2.159899 19 H 3.966967 5.588959 5.929557 5.028422 3.705835 16 17 18 19 16 S 0.000000 17 O 1.425884 0.000000 18 H 3.050915 4.317396 0.000000 19 H 2.796373 3.172460 3.713230 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 2.515831 -1.170542 -0.231226 2 6 0 1.428205 -1.401819 0.541419 3 6 0 0.489714 -0.335350 0.880775 4 6 0 0.762426 0.998473 0.352518 5 6 0 1.935316 1.173874 -0.498437 6 6 0 2.778346 0.149500 -0.767046 7 1 0 -1.245172 0.128715 2.085510 8 1 0 3.220092 -1.965611 -0.476640 9 1 0 1.215594 -2.393788 0.938938 10 6 0 -0.678361 -0.621111 1.546104 11 6 0 -0.129812 2.021603 0.525125 12 1 0 2.109024 2.172076 -0.901336 13 1 0 3.661242 0.279890 -1.389008 14 1 0 -0.059011 2.949316 -0.029677 15 8 0 -1.767050 1.132244 -0.448789 16 16 0 -2.065304 -0.279675 -0.289477 17 8 0 -1.816744 -1.381918 -1.159203 18 1 0 -0.886824 2.041536 1.301512 19 1 0 -0.909733 -1.627710 1.870883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575178 0.8108273 0.6889714 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 341.0689384174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000721 0.000112 0.000580 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825398411E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003948 0.000006637 0.000005592 2 6 0.000007440 0.000001081 -0.000003547 3 6 -0.000014175 0.000005463 0.000020599 4 6 -0.000039177 -0.000030409 -0.000007809 5 6 0.000009956 0.000003794 -0.000010589 6 6 -0.000003476 -0.000010519 -0.000000732 7 1 -0.000003418 -0.000002711 0.000000078 8 1 -0.000000113 0.000000218 -0.000000293 9 1 -0.000000819 0.000000527 -0.000001552 10 6 0.000021715 0.000011170 0.000005353 11 6 0.000066320 0.000006366 0.000022377 12 1 -0.000000089 -0.000000128 -0.000000288 13 1 0.000000619 -0.000000250 0.000000316 14 1 -0.000016340 0.000007982 0.000001469 15 8 -0.000013114 0.000042264 -0.000010733 16 16 -0.000006836 -0.000043194 -0.000016067 17 8 -0.000000138 0.000001227 -0.000001905 18 1 -0.000005419 -0.000001505 -0.000008123 19 1 0.000001012 0.000001989 0.000005854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066320 RMS 0.000015667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046528 RMS 0.000013562 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 --- -0.07315 0.00270 0.00790 0.00859 0.01103 Eigenvalues --- 0.01315 0.01696 0.01873 0.02226 0.02280 Eigenvalues --- 0.02454 0.02698 0.02798 0.03038 0.03182 Eigenvalues --- 0.03596 0.06253 0.07795 0.07912 0.08540 Eigenvalues --- 0.09536 0.10294 0.10802 0.10942 0.11157 Eigenvalues --- 0.11261 0.13771 0.14833 0.15004 0.16491 Eigenvalues --- 0.19264 0.22352 0.24686 0.26262 0.26362 Eigenvalues --- 0.26804 0.27163 0.27489 0.28001 0.28064 Eigenvalues --- 0.29586 0.40532 0.41519 0.43177 0.45986 Eigenvalues --- 0.49297 0.58341 0.63874 0.66675 0.70567 Eigenvalues --- 0.82939 Eigenvectors required to have negative eigenvalues: R16 D19 D30 D27 D17 1 -0.64899 -0.26523 0.24100 0.24007 -0.20468 R18 A28 A25 D18 R19 1 0.19479 -0.17417 0.16150 0.16011 -0.15807 RFO step: Lambda0=6.851763945D-08 Lambda=-6.26427441D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023571 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55874 R2 2.73751 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00003 0.00000 0.00003 0.00003 2.75962 R7 2.59706 0.00001 0.00000 -0.00004 -0.00004 2.59702 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58601 0.00003 0.00000 -0.00002 -0.00002 2.58599 R10 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R15 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R16 3.97293 -0.00002 0.00000 0.00104 0.00104 3.97397 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R18 2.74359 0.00004 0.00000 -0.00003 -0.00003 2.74356 R19 4.08162 -0.00001 0.00000 -0.00001 -0.00001 4.08160 R20 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10224 0.00002 0.00000 -0.00001 -0.00001 2.10224 A9 2.12207 -0.00002 0.00000 0.00001 0.00001 2.12208 A10 2.06089 0.00001 0.00000 -0.00003 -0.00003 2.06086 A11 2.11239 -0.00003 0.00000 0.00006 0.00006 2.11245 A12 2.10320 0.00002 0.00000 -0.00004 -0.00004 2.10316 A13 2.12375 0.00000 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 0.00000 0.00000 0.00001 0.00001 2.14318 A20 2.11784 0.00000 0.00000 0.00001 0.00001 2.11785 A21 1.96296 0.00000 0.00000 0.00006 0.00006 1.96301 A22 2.13303 0.00000 0.00000 -0.00011 -0.00011 2.13292 A23 1.70424 -0.00004 0.00000 0.00004 0.00004 1.70428 A24 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A25 1.74764 0.00005 0.00000 0.00036 0.00036 1.74800 A26 1.97851 0.00000 0.00000 0.00010 0.00010 1.97861 A27 2.11828 -0.00003 0.00000 -0.00005 -0.00005 2.11823 A28 1.98691 -0.00003 0.00000 0.00016 0.00016 1.98707 A29 2.27710 0.00000 0.00000 0.00004 0.00004 2.27714 D1 -0.01476 0.00000 0.00000 0.00006 0.00006 -0.01469 D2 3.12832 0.00000 0.00000 0.00013 0.00013 3.12845 D3 3.13227 0.00000 0.00000 0.00001 0.00001 3.13228 D4 -0.00784 0.00000 0.00000 0.00007 0.00007 -0.00777 D5 0.00161 0.00000 0.00000 -0.00002 -0.00002 0.00160 D6 -3.13259 0.00000 0.00000 -0.00004 -0.00004 -3.13263 D7 3.13798 0.00000 0.00000 0.00003 0.00003 3.13801 D8 0.00377 0.00000 0.00000 0.00002 0.00002 0.00379 D9 0.00293 0.00000 0.00000 0.00000 0.00000 0.00294 D10 3.02115 -0.00001 0.00000 0.00016 0.00016 3.02131 D11 -3.14008 0.00000 0.00000 -0.00006 -0.00006 -3.14014 D12 -0.12186 -0.00001 0.00000 0.00010 0.00010 -0.12176 D13 0.02066 0.00001 0.00000 -0.00011 -0.00011 0.02056 D14 3.03870 0.00000 0.00000 -0.00017 -0.00017 3.03853 D15 -2.99607 0.00001 0.00000 -0.00026 -0.00026 -2.99633 D16 0.02197 0.00000 0.00000 -0.00033 -0.00033 0.02164 D17 2.79842 0.00000 0.00000 0.00013 0.00013 2.79855 D18 0.04724 0.00000 0.00000 -0.00014 -0.00014 0.04710 D19 -0.47158 -0.00001 0.00000 0.00029 0.00029 -0.47129 D20 3.06042 -0.00001 0.00000 0.00002 0.00002 3.06045 D21 -0.03436 -0.00001 0.00000 0.00015 0.00015 -0.03421 D22 3.11799 0.00000 0.00000 0.00012 0.00012 3.11811 D23 -3.05307 0.00000 0.00000 0.00021 0.00021 -3.05287 D24 0.09927 0.00001 0.00000 0.00018 0.00018 0.09945 D25 -2.90562 0.00001 0.00000 -0.00005 -0.00005 -2.90568 D26 -1.03603 0.00004 0.00000 0.00038 0.00038 -1.03565 D27 0.37616 0.00002 0.00000 -0.00016 -0.00016 0.37600 D28 0.10943 0.00000 0.00000 -0.00012 -0.00012 0.10931 D29 1.97903 0.00003 0.00000 0.00031 0.00031 1.97934 D30 -2.89197 0.00001 0.00000 -0.00022 -0.00022 -2.89220 D31 0.02342 0.00000 0.00000 -0.00009 -0.00009 0.02334 D32 -3.12586 0.00000 0.00000 -0.00007 -0.00007 -3.12593 D33 -3.12939 0.00000 0.00000 -0.00006 -0.00006 -3.12945 D34 0.00451 0.00000 0.00000 -0.00004 -0.00004 0.00447 D35 0.69758 0.00000 0.00000 -0.00038 -0.00038 0.69720 D36 2.87533 0.00000 0.00000 -0.00038 -0.00038 2.87495 D37 -1.78168 0.00000 0.00000 0.00021 0.00021 -1.78146 D38 -2.34467 0.00000 0.00000 0.00021 0.00021 -2.34447 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy= 2.937420D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1024 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1599 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5731 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5856 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0805 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0311 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5044 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6822 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9647 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3502 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8905 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7945 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3433 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4691 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2136 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6455 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9958 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1325 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3604 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3685 -DE/DX = 0.0 ! ! A28 A(16,15,18) 113.8416 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4681 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8454 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2396 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4659 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4491 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0925 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4842 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7929 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2162 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1681 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0993 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9134 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9821 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.184 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1047 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6621 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2586 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3377 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7065 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0194 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3494 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9685 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6474 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9281 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6879 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.48 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3599 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5523 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2697 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.3898 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.6979 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3421 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0985 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3008 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2586 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9683 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7443 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0827 -DE/DX = 0.0 ! ! D38 D(18,15,16,17) -134.3398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544143 -1.107611 0.277301 2 6 0 -1.472705 -1.386899 -0.502068 3 6 0 -0.508765 -0.355328 -0.876193 4 6 0 -0.737643 0.997215 -0.375443 5 6 0 -1.894942 1.224837 0.484445 6 6 0 -2.763124 0.231042 0.785811 7 1 0 1.224001 0.032233 -2.110653 8 1 0 -3.267464 -1.876702 0.548691 9 1 0 -1.292753 -2.393172 -0.879239 10 6 0 0.642833 -0.688931 -1.547946 11 6 0 0.180833 1.990531 -0.581365 12 1 0 -2.035770 2.236359 0.866414 13 1 0 -3.634553 0.400325 1.414542 14 1 0 0.142694 2.932109 -0.047094 15 8 0 1.803945 1.077272 0.394074 16 16 0 2.060552 -0.345750 0.263642 17 8 0 1.791530 -1.420691 1.161012 18 1 0 0.928815 1.971568 -1.366479 19 1 0 0.841992 -1.708722 -1.852278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457487 1.460577 0.000000 4 C 2.849528 2.498069 1.460312 0.000000 5 C 2.429956 2.823589 2.503946 1.459644 0.000000 6 C 1.448630 2.437529 2.861508 2.457256 1.353584 7 H 4.604397 3.445824 2.162538 2.791091 4.229024 8 H 1.090113 2.136624 3.457642 3.938707 3.392269 9 H 2.134533 1.089600 2.183450 3.472274 3.913088 10 C 3.696435 2.460999 1.374307 2.474584 3.772721 11 C 4.214414 3.761317 2.462829 1.368458 2.455825 12 H 3.433313 3.913794 3.476387 2.182389 1.090371 13 H 2.180867 3.397227 3.948294 3.457226 2.138024 14 H 4.862475 4.633610 3.452398 2.150958 2.710954 15 O 4.867568 4.196623 3.002424 2.656734 3.702932 16 S 4.667315 3.762207 2.810819 3.168892 4.261622 17 O 4.435879 3.663633 3.252163 3.821477 4.587661 18 H 4.923900 4.218270 2.778752 2.169930 3.457908 19 H 4.045040 2.698973 2.146849 3.463869 4.642936 6 7 8 9 10 6 C 0.000000 7 H 4.932160 0.000000 8 H 2.180177 5.557823 0.000000 9 H 3.438152 3.705809 2.491026 0.000000 10 C 4.230050 1.083731 4.593159 2.664226 0.000000 11 C 3.692134 2.694783 5.303137 4.634332 2.885696 12 H 2.134675 4.934289 4.305263 5.003193 4.643422 13 H 1.087817 6.013986 2.463596 4.306865 5.315905 14 H 4.053797 3.719783 5.925268 5.577777 3.951535 15 O 4.661297 2.775266 5.871036 4.822328 2.870383 16 S 4.886021 2.545577 5.550930 4.091793 2.325844 17 O 4.859411 3.624482 5.116279 3.823761 3.032067 18 H 4.614347 2.098083 6.007146 4.921760 2.681972 19 H 4.870222 1.801004 4.762404 2.443851 1.082708 11 12 13 14 15 11 C 0.000000 12 H 2.658913 0.000000 13 H 4.590159 2.495510 0.000000 14 H 1.083268 2.462573 4.776390 0.000000 15 O 2.102384 4.038564 5.574663 2.528795 0.000000 16 S 3.115379 4.879597 5.857936 3.810392 1.451844 17 O 4.155317 5.301795 5.729114 4.808851 2.613076 18 H 1.084546 3.720845 5.570206 1.811464 2.159899 19 H 3.966967 5.588959 5.929557 5.028422 3.705835 16 17 18 19 16 S 0.000000 17 O 1.425884 0.000000 18 H 3.050915 4.317396 0.000000 19 H 2.796373 3.172460 3.713230 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 2.515831 -1.170542 -0.231226 2 6 0 1.428205 -1.401819 0.541419 3 6 0 0.489714 -0.335350 0.880775 4 6 0 0.762426 0.998473 0.352518 5 6 0 1.935316 1.173874 -0.498437 6 6 0 2.778346 0.149500 -0.767046 7 1 0 -1.245172 0.128715 2.085510 8 1 0 3.220092 -1.965611 -0.476640 9 1 0 1.215594 -2.393788 0.938938 10 6 0 -0.678361 -0.621111 1.546104 11 6 0 -0.129812 2.021603 0.525125 12 1 0 2.109024 2.172076 -0.901336 13 1 0 3.661242 0.279890 -1.389008 14 1 0 -0.059011 2.949316 -0.029677 15 8 0 -1.767050 1.132244 -0.448789 16 16 0 -2.065304 -0.279675 -0.289477 17 8 0 -1.816744 -1.381918 -1.159203 18 1 0 -0.886824 2.041536 1.301512 19 1 0 -0.909733 -1.627710 1.870883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575178 0.8108273 0.6889714 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058266 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243051 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142062 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826680 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838218 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529700 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856490 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645433 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808464 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621903 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848896 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058266 2 C -0.243051 3 C 0.191614 4 C -0.142062 5 C -0.079212 6 C -0.209103 7 H 0.173320 8 H 0.142541 9 H 0.161782 10 C -0.529700 11 C -0.101299 12 H 0.143510 13 H 0.153604 14 H 0.147423 15 O -0.645433 16 S 1.191536 17 O -0.621903 18 H 0.151104 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084276 2 C -0.081269 3 C 0.191614 4 C -0.142062 5 C 0.064298 6 C -0.055499 10 C -0.182785 11 C 0.197228 15 O -0.645433 16 S 1.191536 17 O -0.621903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4323 Y= 1.3989 Z= 2.4960 Tot= 2.8938 N-N= 3.410689384174D+02 E-N=-6.107179591450D+02 KE=-3.438868222994D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|WL5015|06-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-2.5441427657,-1.10761109,0.2773008863 |C,-1.4727045619,-1.386898594,-0.5020679774|C,-0.5087651538,-0.3553283 147,-0.8761933092|C,-0.7376429848,0.9972152938,-0.3754432843|C,-1.8949 416684,1.2248372602,0.4844453581|C,-2.7631244944,0.2310424282,0.785811 2476|H,1.2240008004,0.0322329937,-2.110653153|H,-3.2674639813,-1.87670 16861,0.5486907206|H,-1.2927527861,-2.3931721604,-0.8792391862|C,0.642 8331729,-0.6889313566,-1.5479456423|C,0.1808325935,1.9905311079,-0.581 3648404|H,-2.0357695226,2.2363593237,0.8664143342|H,-3.6345525714,0.40 03253247,1.4145418334|H,0.1426939881,2.9321089791,-0.0470936816|O,1.80 39452887,1.0772720932,0.39407392|S,2.0605516889,-0.3457495092,0.263641 8201|O,1.7915304076,-1.4206906249,1.1610123287|H,0.928814766,1.9715679 644,-1.3664785496|H,0.8419917841,-1.708722433,-1.8522778249||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=8.366e-009|RMSF=1.567e-00 5|Dipole=-0.1662613,0.5327646,-0.9923199|PG=C01 [X(C8H8O2S1)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:00:32 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-ts1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5441427657,-1.10761109,0.2773008863 C,0,-1.4727045619,-1.386898594,-0.5020679774 C,0,-0.5087651538,-0.3553283147,-0.8761933092 C,0,-0.7376429848,0.9972152938,-0.3754432843 C,0,-1.8949416684,1.2248372602,0.4844453581 C,0,-2.7631244944,0.2310424282,0.7858112476 H,0,1.2240008004,0.0322329937,-2.110653153 H,0,-3.2674639813,-1.8767016861,0.5486907206 H,0,-1.2927527861,-2.3931721604,-0.8792391862 C,0,0.6428331729,-0.6889313566,-1.5479456423 C,0,0.1808325935,1.9905311079,-0.5813648404 H,0,-2.0357695226,2.2363593237,0.8664143342 H,0,-3.6345525714,0.4003253247,1.4145418334 H,0,0.1426939881,2.9321089791,-0.0470936816 O,0,1.8039452887,1.0772720932,0.39407392 S,0,2.0605516889,-0.3457495092,0.2636418201 O,0,1.7915304076,-1.4206906249,1.1610123287 H,0,0.928814766,1.9715679644,-1.3664785496 H,0,0.8419917841,-1.708722433,-1.8522778249 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1024 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1599 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8152 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5217 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0392 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5731 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4498 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5856 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0805 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0311 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5044 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6822 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9647 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3502 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2216 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8905 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7945 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3433 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4691 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2136 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6455 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9958 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 100.1325 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3604 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3685 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 113.8416 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4681 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8454 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2396 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4659 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4491 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0925 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4842 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7929 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2162 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1681 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0993 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9134 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9821 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.184 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.1047 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6621 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2586 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3377 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7065 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0194 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3494 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9685 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6474 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9281 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6879 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.48 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -59.3599 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5523 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2697 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 113.3898 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.6979 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3421 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0985 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3008 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2586 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.9683 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.7443 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.0827 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) -134.3398 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544143 -1.107611 0.277301 2 6 0 -1.472705 -1.386899 -0.502068 3 6 0 -0.508765 -0.355328 -0.876193 4 6 0 -0.737643 0.997215 -0.375443 5 6 0 -1.894942 1.224837 0.484445 6 6 0 -2.763124 0.231042 0.785811 7 1 0 1.224001 0.032233 -2.110653 8 1 0 -3.267464 -1.876702 0.548691 9 1 0 -1.292753 -2.393172 -0.879239 10 6 0 0.642833 -0.688931 -1.547946 11 6 0 0.180833 1.990531 -0.581365 12 1 0 -2.035770 2.236359 0.866414 13 1 0 -3.634553 0.400325 1.414542 14 1 0 0.142694 2.932109 -0.047094 15 8 0 1.803945 1.077272 0.394074 16 16 0 2.060552 -0.345750 0.263642 17 8 0 1.791530 -1.420691 1.161012 18 1 0 0.928815 1.971568 -1.366479 19 1 0 0.841992 -1.708722 -1.852278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457487 1.460577 0.000000 4 C 2.849528 2.498069 1.460312 0.000000 5 C 2.429956 2.823589 2.503946 1.459644 0.000000 6 C 1.448630 2.437529 2.861508 2.457256 1.353584 7 H 4.604397 3.445824 2.162538 2.791091 4.229024 8 H 1.090113 2.136624 3.457642 3.938707 3.392269 9 H 2.134533 1.089600 2.183450 3.472274 3.913088 10 C 3.696435 2.460999 1.374307 2.474584 3.772721 11 C 4.214414 3.761317 2.462829 1.368458 2.455825 12 H 3.433313 3.913794 3.476387 2.182389 1.090371 13 H 2.180867 3.397227 3.948294 3.457226 2.138024 14 H 4.862475 4.633610 3.452398 2.150958 2.710954 15 O 4.867568 4.196623 3.002424 2.656734 3.702932 16 S 4.667315 3.762207 2.810819 3.168892 4.261622 17 O 4.435879 3.663633 3.252163 3.821477 4.587661 18 H 4.923900 4.218270 2.778752 2.169930 3.457908 19 H 4.045040 2.698973 2.146849 3.463869 4.642936 6 7 8 9 10 6 C 0.000000 7 H 4.932160 0.000000 8 H 2.180177 5.557823 0.000000 9 H 3.438152 3.705809 2.491026 0.000000 10 C 4.230050 1.083731 4.593159 2.664226 0.000000 11 C 3.692134 2.694783 5.303137 4.634332 2.885696 12 H 2.134675 4.934289 4.305263 5.003193 4.643422 13 H 1.087817 6.013986 2.463596 4.306865 5.315905 14 H 4.053797 3.719783 5.925268 5.577777 3.951535 15 O 4.661297 2.775266 5.871036 4.822328 2.870383 16 S 4.886021 2.545577 5.550930 4.091793 2.325844 17 O 4.859411 3.624482 5.116279 3.823761 3.032067 18 H 4.614347 2.098083 6.007146 4.921760 2.681972 19 H 4.870222 1.801004 4.762404 2.443851 1.082708 11 12 13 14 15 11 C 0.000000 12 H 2.658913 0.000000 13 H 4.590159 2.495510 0.000000 14 H 1.083268 2.462573 4.776390 0.000000 15 O 2.102384 4.038564 5.574663 2.528795 0.000000 16 S 3.115379 4.879597 5.857936 3.810392 1.451844 17 O 4.155317 5.301795 5.729114 4.808851 2.613076 18 H 1.084546 3.720845 5.570206 1.811464 2.159899 19 H 3.966967 5.588959 5.929557 5.028422 3.705835 16 17 18 19 16 S 0.000000 17 O 1.425884 0.000000 18 H 3.050915 4.317396 0.000000 19 H 2.796373 3.172460 3.713230 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 2.515831 -1.170542 -0.231226 2 6 0 1.428205 -1.401819 0.541419 3 6 0 0.489714 -0.335350 0.880775 4 6 0 0.762426 0.998473 0.352518 5 6 0 1.935316 1.173874 -0.498437 6 6 0 2.778346 0.149500 -0.767046 7 1 0 -1.245172 0.128715 2.085510 8 1 0 3.220092 -1.965611 -0.476640 9 1 0 1.215594 -2.393788 0.938938 10 6 0 -0.678361 -0.621111 1.546104 11 6 0 -0.129812 2.021603 0.525125 12 1 0 2.109024 2.172076 -0.901336 13 1 0 3.661242 0.279890 -1.389008 14 1 0 -0.059011 2.949316 -0.029677 15 8 0 -1.767050 1.132244 -0.448789 16 16 0 -2.065304 -0.279675 -0.289477 17 8 0 -1.816744 -1.381918 -1.159203 18 1 0 -0.886824 2.041536 1.301512 19 1 0 -0.909733 -1.627710 1.870883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575178 0.8108273 0.6889714 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 341.0689384174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-ts1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825398826E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058266 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243051 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142061 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826680 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838218 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529700 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856490 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852577 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645433 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808464 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621903 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848896 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826405 Mulliken charges: 1 1 C -0.058266 2 C -0.243051 3 C 0.191614 4 C -0.142061 5 C -0.079212 6 C -0.209103 7 H 0.173320 8 H 0.142541 9 H 0.161782 10 C -0.529700 11 C -0.101299 12 H 0.143510 13 H 0.153604 14 H 0.147423 15 O -0.645433 16 S 1.191536 17 O -0.621903 18 H 0.151104 19 H 0.173595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084276 2 C -0.081269 3 C 0.191614 4 C -0.142061 5 C 0.064298 6 C -0.055499 10 C -0.182785 11 C 0.197228 15 O -0.645433 16 S 1.191536 17 O -0.621903 APT charges: 1 1 C 0.092295 2 C -0.377356 3 C 0.421935 4 C -0.389626 5 C 0.002438 6 C -0.388999 7 H 0.186397 8 H 0.172855 9 H 0.181021 10 C -0.820350 11 C 0.035854 12 H 0.161251 13 H 0.194635 14 H 0.187640 15 O -0.518980 16 S 1.084131 17 O -0.584904 18 H 0.133608 19 H 0.226145 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265149 2 C -0.196334 3 C 0.421935 4 C -0.389626 5 C 0.163688 6 C -0.194364 10 C -0.407808 11 C 0.357102 15 O -0.518980 16 S 1.084131 17 O -0.584904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4323 Y= 1.3989 Z= 2.4960 Tot= 2.8938 N-N= 3.410689384174D+02 E-N=-6.107179591339D+02 KE=-3.438868222918D+01 Exact polarizability: 132.274 -0.512 127.144 -18.884 -2.743 60.013 Approx polarizability: 99.494 -5.267 124.260 -19.013 1.586 50.929 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 --- -334.2429 -1.2621 -0.4704 -0.0142 0.7970 1.0741 Low frequencies --- 1.7430 63.4868 84.1626 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2449822 16.0735621 44.7046956 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 -- -334.2429 63.4868 84.1626 Red. masses -- 7.0710 7.4431 5.2906 Frc consts -- 0.4654 0.0177 0.0221 IR Inten -- 32.7524 1.6150 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.2262 176.8338 224.0622 Red. masses -- 6.5550 8.9217 4.8693 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6433 1.3549 19.2864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7411 295.1808 304.7907 Red. masses -- 3.9097 14.1809 9.0880 Frc consts -- 0.1357 0.7280 0.4974 IR Inten -- 0.1961 60.3943 70.8583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.8064 420.3216 434.7617 Red. masses -- 2.7526 2.6375 2.5785 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3374 2.7161 9.3378 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0876 490.1303 558.0342 Red. masses -- 2.8209 4.8941 6.7866 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.1215 0.6727 1.6899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9960 711.1282 747.8534 Red. masses -- 1.1945 2.2548 1.1283 Frc consts -- 0.3478 0.6718 0.3718 IR Inten -- 23.6430 0.2110 5.8746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6001 821.9330 853.9633 Red. masses -- 1.2639 5.8115 2.9223 Frc consts -- 0.4917 2.3132 1.2556 IR Inten -- 41.4536 3.1860 32.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.12 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0166 898.2285 948.7207 Red. masses -- 2.9115 1.9585 1.5131 Frc consts -- 1.3711 0.9310 0.8024 IR Inten -- 60.2839 42.8934 4.0224 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.03 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9986 962.0375 985.2738 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9221 2.9291 2.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4638 1054.8055 1106.1966 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2247 6.1879 5.2038 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2152 1185.7053 1194.5067 Red. masses -- 1.3589 13.4841 1.0618 Frc consts -- 1.0908 11.1693 0.8926 IR Inten -- 6.2820 185.4695 2.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7793 1307.3406 1322.7370 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4714 20.4072 25.6681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2686 1382.5709 1446.7201 Red. masses -- 1.8929 1.9373 6.5328 Frc consts -- 2.0606 2.1818 8.0559 IR Inten -- 5.7089 11.0075 22.7539 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 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1062 1650.0593 1661.7723 Red. masses -- 8.4109 9.6650 9.8382 Frc consts -- 12.2945 15.5042 16.0070 IR Inten -- 116.2495 76.2543 9.7865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5308 2708.0612 2717.0676 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0519 4.7360 4.7624 IR Inten -- 37.2170 39.7750 50.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2758 2747.3633 2756.1486 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8099 53.2453 80.7059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.8084 2765.5247 2775.8911 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7554 4.8363 4.7822 IR Inten -- 212.2461 203.1760 125.2144 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.25 -0.14 0.01 0.15 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.821592225.802232619.47182 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99935 -0.03331 Z 0.02944 0.03291 0.99902 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 0.03307 Rotational constants (GHZ): 1.65752 0.81083 0.68897 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.9 (Joules/Mol) 82.82981 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.09 165.78 254.42 322.38 (Kelvin) 349.25 424.70 438.53 501.85 604.75 625.52 644.70 705.19 802.89 1011.45 1023.15 1075.99 1169.15 1182.58 1228.66 1286.29 1292.35 1365.00 1379.78 1384.16 1417.59 1492.68 1517.63 1591.57 1679.36 1705.96 1718.63 1831.24 1880.97 1903.12 1955.68 1989.21 2081.51 2266.22 2374.06 2390.92 2497.04 3896.29 3909.25 3948.40 3952.84 3965.48 3973.62 3978.97 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.774 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 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 0.719675D-44 -44.142864 -101.642700 Total V=0 0.373023D+17 16.571736 38.157831 Vib (Bot) 0.932067D-58 -58.030553 -133.620286 Vib (Bot) 1 0.325133D+01 0.512061 1.179065 Vib (Bot) 2 0.244536D+01 0.388342 0.894191 Vib (Bot) 3 0.177546D+01 0.249310 0.574058 Vib (Bot) 4 0.113705D+01 0.055779 0.128435 Vib (Bot) 5 0.881292D+00 -0.054880 -0.126366 Vib (Bot) 6 0.806764D+00 -0.093254 -0.214724 Vib (Bot) 7 0.646009D+00 -0.189761 -0.436942 Vib (Bot) 8 0.622266D+00 -0.206024 -0.474388 Vib (Bot) 9 0.529355D+00 -0.276253 -0.636096 Vib (Bot) 10 0.417647D+00 -0.379190 -0.873118 Vib (Bot) 11 0.399275D+00 -0.398728 -0.918104 Vib (Bot) 12 0.383303D+00 -0.416458 -0.958930 Vib (Bot) 13 0.338251D+00 -0.470761 -1.083967 Vib (Bot) 14 0.279051D+00 -0.554317 -1.276362 Vib (V=0) 0.483111D+03 2.684046 6.180245 Vib (V=0) 1 0.378955D+01 0.578588 1.332248 Vib (V=0) 2 0.299595D+01 0.476535 1.097262 Vib (V=0) 3 0.234452D+01 0.370054 0.852080 Vib (V=0) 4 0.174213D+01 0.241080 0.555106 Vib (V=0) 5 0.151325D+01 0.179911 0.414260 Vib (V=0) 6 0.144914D+01 0.161111 0.370971 Vib (V=0) 7 0.131690D+01 0.119553 0.275281 Vib (V=0) 8 0.129826D+01 0.113361 0.261023 Vib (V=0) 9 0.122816D+01 0.089255 0.205517 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113986D+01 0.056852 0.130905 Vib (V=0) 12 0.113002D+01 0.053085 0.122232 Vib (V=0) 13 0.110367D+01 0.042838 0.098638 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901934D+06 5.955175 13.712297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003949 0.000006639 0.000005593 2 6 0.000007441 0.000001083 -0.000003549 3 6 -0.000014177 0.000005463 0.000020601 4 6 -0.000039179 -0.000030412 -0.000007806 5 6 0.000009959 0.000003795 -0.000010589 6 6 -0.000003477 -0.000010522 -0.000000732 7 1 -0.000003418 -0.000002711 0.000000078 8 1 -0.000000113 0.000000218 -0.000000293 9 1 -0.000000819 0.000000527 -0.000001552 10 6 0.000021718 0.000011170 0.000005353 11 6 0.000066321 0.000006367 0.000022377 12 1 -0.000000089 -0.000000129 -0.000000288 13 1 0.000000618 -0.000000250 0.000000316 14 1 -0.000016341 0.000007982 0.000001468 15 8 -0.000013114 0.000042265 -0.000010729 16 16 -0.000006836 -0.000043192 -0.000016073 17 8 -0.000000139 0.000001223 -0.000001906 18 1 -0.000005418 -0.000001506 -0.000008122 19 1 0.000001011 0.000001989 0.000005854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066321 RMS 0.000015668 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 0.000046534 RMS 0.000013563 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 --- -0.03928 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07430 0.08136 0.08681 Eigenvalues --- 0.09754 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19691 0.24027 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27281 0.27437 0.28033 0.28420 Eigenvalues --- 0.31177 0.40349 0.41842 0.44149 0.46896 Eigenvalues --- 0.49349 0.60788 0.64171 0.67698 0.70871 Eigenvalues --- 0.89973 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70873 -0.30533 0.29617 0.25692 -0.23909 R19 R18 A29 R7 D18 1 -0.17512 0.14868 -0.13247 0.12612 0.11692 Angle between quadratic step and forces= 91.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033006 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00003 0.00000 0.00004 0.00004 2.75963 R7 2.59706 0.00001 0.00000 -0.00005 -0.00005 2.59701 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58601 0.00003 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R15 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R16 3.97293 -0.00002 0.00000 0.00120 0.00120 3.97413 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R18 2.74359 0.00004 0.00000 -0.00004 -0.00004 2.74355 R19 4.08162 -0.00001 0.00000 -0.00009 -0.00009 4.08153 R20 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10224 0.00002 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00002 0.00000 0.00001 0.00001 2.12208 A10 2.06089 0.00001 0.00000 -0.00003 -0.00003 2.06087 A11 2.11239 -0.00003 0.00000 0.00005 0.00005 2.11244 A12 2.10320 0.00002 0.00000 -0.00002 -0.00002 2.10318 A13 2.12375 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A20 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96296 0.00000 0.00000 0.00005 0.00005 1.96300 A22 2.13303 0.00000 0.00000 -0.00010 -0.00010 2.13293 A23 1.70424 -0.00004 0.00000 0.00004 0.00004 1.70428 A24 2.16413 0.00000 0.00000 0.00002 0.00002 2.16416 A25 1.74764 0.00005 0.00000 0.00055 0.00055 1.74819 A26 1.97851 0.00000 0.00000 0.00008 0.00008 1.97860 A27 2.11828 -0.00003 0.00000 -0.00011 -0.00011 2.11817 A28 1.98691 -0.00003 0.00000 0.00007 0.00007 1.98698 A29 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 D1 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D2 3.12832 0.00000 0.00000 0.00008 0.00008 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00784 0.00000 0.00000 0.00004 0.00004 -0.00780 D5 0.00161 0.00000 0.00000 -0.00007 -0.00007 0.00155 D6 -3.13259 0.00000 0.00000 -0.00008 -0.00008 -3.13267 D7 3.13798 0.00000 0.00000 -0.00003 -0.00003 3.13795 D8 0.00377 0.00000 0.00000 -0.00004 -0.00004 0.00373 D9 0.00293 0.00000 0.00000 0.00013 0.00013 0.00306 D10 3.02115 -0.00001 0.00000 0.00030 0.00030 3.02145 D11 -3.14008 0.00000 0.00000 0.00008 0.00008 -3.14000 D12 -0.12186 -0.00001 0.00000 0.00025 0.00025 -0.12161 D13 0.02066 0.00001 0.00000 -0.00025 -0.00025 0.02041 D14 3.03870 0.00000 0.00000 -0.00026 -0.00026 3.03844 D15 -2.99607 0.00001 0.00000 -0.00042 -0.00042 -2.99649 D16 0.02197 0.00000 0.00000 -0.00043 -0.00043 0.02154 D17 2.79842 0.00000 0.00000 0.00020 0.00020 2.79862 D18 0.04724 0.00000 0.00000 -0.00008 -0.00008 0.04716 D19 -0.47158 -0.00001 0.00000 0.00038 0.00038 -0.47120 D20 3.06042 -0.00001 0.00000 0.00010 0.00010 3.06052 D21 -0.03436 -0.00001 0.00000 0.00023 0.00023 -0.03413 D22 3.11799 0.00000 0.00000 0.00019 0.00019 3.11818 D23 -3.05307 0.00000 0.00000 0.00023 0.00023 -3.05284 D24 0.09927 0.00001 0.00000 0.00019 0.00019 0.09946 D25 -2.90562 0.00001 0.00000 -0.00026 -0.00026 -2.90588 D26 -1.03603 0.00004 0.00000 0.00041 0.00041 -1.03562 D27 0.37616 0.00002 0.00000 -0.00026 -0.00026 0.37590 D28 0.10943 0.00000 0.00000 -0.00026 -0.00026 0.10917 D29 1.97903 0.00003 0.00000 0.00040 0.00040 1.97943 D30 -2.89197 0.00001 0.00000 -0.00026 -0.00026 -2.89224 D31 0.02342 0.00000 0.00000 -0.00007 -0.00007 0.02336 D32 -3.12586 0.00000 0.00000 -0.00006 -0.00006 -3.12592 D33 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D34 0.00451 0.00000 0.00000 -0.00002 -0.00002 0.00449 D35 0.69758 0.00000 0.00000 -0.00030 -0.00030 0.69728 D36 2.87533 0.00000 0.00000 -0.00024 -0.00024 2.87509 D37 -1.78168 0.00000 0.00000 0.00013 0.00013 -1.78155 D38 -2.34467 0.00000 0.00000 0.00016 0.00016 -2.34452 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy= 2.502832D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1024 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1599 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5731 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5856 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0805 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0311 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5044 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6822 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9647 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3502 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8905 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7945 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3433 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4691 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2136 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6455 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9958 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1325 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3604 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3685 -DE/DX = 0.0 ! ! A28 A(16,15,18) 113.8416 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4681 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8454 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2396 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4659 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4491 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0925 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4842 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7929 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2162 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1681 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.0993 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9134 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9821 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.184 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.1047 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6621 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2586 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3377 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7065 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0194 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3494 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9685 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6474 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9281 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6879 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.48 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3599 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5523 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2697 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.3898 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.6979 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3421 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0985 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3008 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2586 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9683 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7443 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0827 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:01:16 2018.