Entering Link 1 = C:\G09W\l1.exe PID= 3580. 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 26-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc1 15_sober1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08333 1.16667 0. C -0.13786 0.18483 0.20052 C -0.34413 -1.16115 -0.31173 C -1.4891 -1.5069 -0.99055 H 1.1241 1.43415 1.46567 H -1.77612 1.16648 -0.83608 C 1.00378 0.42513 1.07044 C 0.63504 -2.18015 0.05406 H -1.68516 -2.52884 -1.28236 C 1.69898 -1.89062 0.84192 C 1.89069 -0.55633 1.3664 H 0.47552 -3.18428 -0.33666 H 2.43447 -2.65025 1.10666 H 2.75488 -0.37643 2.00145 S -2.92611 -1.08196 0.88413 O -2.62154 0.34232 0.9546 O -2.66003 -2.1383 1.80116 H -2.08615 -0.79485 -1.54305 H -1.05891 2.10335 0.54574 Add virtual bond connecting atoms O16 and C1 Dist= 3.76D+00. Add virtual bond connecting atoms O16 and H6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3777 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.9892 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0843 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4549 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4553 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3752 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4598 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0811 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,16) 2.1449 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3555 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3552 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4464 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.09 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4582 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3534 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 99.5261 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 121.796 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 113.7069 calculate D2E/DX2 analytically ! ! A5 A(16,1,19) 97.6934 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.7153 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.5092 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.3246 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.6301 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5474 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4403 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.4703 calculate D2E/DX2 analytically ! ! A13 A(3,4,18) 123.1252 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 112.6208 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.1339 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6162 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.2454 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.5439 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0905 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3653 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.7938 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.4709 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.7346 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.1338 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.8497 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 118.0152 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.8779 calculate D2E/DX2 analytically ! ! A28 A(1,16,15) 122.8952 calculate D2E/DX2 analytically ! ! A29 A(6,16,15) 114.664 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.5186 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 161.3159 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 61.189 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -110.9765 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 166.4812 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -5.6843 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -39.8667 calculate D2E/DX2 analytically ! ! D8 D(19,1,16,15) -164.046 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.0418 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -173.9717 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 171.2915 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -1.6385 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.9822 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 174.7836 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.3319 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 2.434 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -173.719 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) 26.5835 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) -0.9908 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) -160.6883 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) 0.0366 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) -179.7684 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) -172.9816 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) 7.2134 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -1.5408 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 178.8766 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.2564 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.3262 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 0.904 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.4181 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.2993 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.3786 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.1593 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.439 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.8489 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.2505 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,1) 100.5788 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,6) 133.8423 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083333 1.166667 0.000000 2 6 0 -0.137856 0.184830 0.200516 3 6 0 -0.344130 -1.161147 -0.311730 4 6 0 -1.489097 -1.506898 -0.990546 5 1 0 1.124100 1.434146 1.465672 6 1 0 -1.776121 1.166476 -0.836075 7 6 0 1.003777 0.425134 1.070441 8 6 0 0.635043 -2.180153 0.054064 9 1 0 -1.685160 -2.528839 -1.282355 10 6 0 1.698978 -1.890616 0.841918 11 6 0 1.890687 -0.556334 1.366398 12 1 0 0.475518 -3.184282 -0.336656 13 1 0 2.434475 -2.650246 1.106660 14 1 0 2.754880 -0.376431 2.001451 15 16 0 -2.926111 -1.081956 0.884132 16 8 0 -2.621541 0.342319 0.954596 17 8 0 -2.660033 -2.138300 1.801156 18 1 0 -2.086146 -0.794854 -1.543053 19 1 0 -1.058910 2.103352 0.545743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377729 0.000000 3 C 2.462177 1.454854 0.000000 4 C 2.879892 2.471118 1.375240 0.000000 5 H 2.663175 2.180354 3.471369 4.638054 0.000000 6 H 1.085807 2.173031 2.782690 2.693171 3.712273 7 C 2.460029 1.455281 2.498707 3.767603 1.090317 8 C 3.762571 2.492382 1.459780 2.460986 3.910879 9 H 3.957701 3.457898 2.147337 1.080720 5.581115 10 C 4.218656 2.844790 2.457096 3.697159 3.431267 11 C 3.698726 2.454301 2.859426 4.228676 2.135304 12 H 4.634017 3.466367 2.183007 2.664752 4.999892 13 H 5.307400 3.933909 3.456862 4.593467 4.304443 14 H 4.595524 3.453448 3.945941 5.314258 2.494933 15 S 3.038721 3.137904 2.846574 2.400001 4.803454 16 O 1.989193 2.600410 3.008420 2.913007 3.934858 17 O 4.080803 3.784225 3.283675 3.092468 5.214843 18 H 2.689649 2.792069 2.164474 1.081082 4.932195 19 H 1.084348 2.155980 3.450090 3.947043 2.461633 6 7 8 9 10 6 H 0.000000 7 C 3.451409 0.000000 8 C 4.219714 2.820728 0.000000 9 H 3.723277 4.635945 2.700174 0.000000 10 C 4.923189 2.428626 1.355176 4.046264 0.000000 11 C 4.611338 1.355537 2.436319 4.867582 1.446423 12 H 4.924266 3.909842 1.089213 2.447955 2.135290 13 H 6.005889 3.392075 2.137031 4.763772 1.089992 14 H 5.564359 2.139076 3.396975 5.927073 2.179955 15 S 3.055656 4.213081 3.817966 2.885671 4.695440 16 O 2.144871 3.628114 4.216534 3.758232 4.864728 17 O 4.319471 4.530854 3.729827 3.257444 4.470175 18 H 2.107783 4.226860 3.445969 1.798738 4.606077 19 H 1.817017 2.710425 4.632455 5.019096 4.862658 11 12 13 14 15 11 C 0.000000 12 H 3.436453 0.000000 13 H 2.178907 2.491158 0.000000 14 H 1.087422 4.306537 2.464456 0.000000 15 S 4.869333 4.181050 5.589717 5.832652 0.000000 16 O 4.619238 4.867856 5.877233 5.524347 1.458179 17 O 4.837425 3.936496 5.167052 5.697858 1.423936 18 H 4.933254 3.704981 5.558729 6.014492 2.584414 19 H 4.055555 5.576035 5.925796 4.776338 3.707713 16 17 18 19 16 O 0.000000 17 O 2.621377 0.000000 18 H 2.796080 3.649374 0.000000 19 H 2.389605 4.704388 3.717241 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 0.221477 1.957814 0.576135 2 6 0 -0.724000 0.975977 0.375619 3 6 0 -0.517726 -0.370000 0.887865 4 6 0 0.627241 -0.715751 1.566681 5 1 0 -1.985956 2.225293 -0.889537 6 1 0 0.914265 1.957623 1.412210 7 6 0 -1.865633 1.216281 -0.494306 8 6 0 -1.496899 -1.389006 0.522071 9 1 0 0.823304 -1.737692 1.858490 10 6 0 -2.560834 -1.099469 -0.265783 11 6 0 -2.752543 0.234813 -0.790263 12 1 0 -1.337374 -2.393135 0.912791 13 1 0 -3.296331 -1.859099 -0.530525 14 1 0 -3.616736 0.414716 -1.425316 15 16 0 2.064255 -0.290809 -0.307997 16 8 0 1.759685 1.133466 -0.378461 17 8 0 1.798177 -1.347153 -1.225021 18 1 0 1.224290 -0.003707 2.119188 19 1 0 0.197054 2.894499 0.030392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6555295 0.8078952 0.6950377 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 341.2764266525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.506081402483E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.06D-05 Max=3.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.98D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.39D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.17D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.40D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.07D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.90D-09 Max=5.33D-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 -- -1.16881 -1.09744 -1.08385 -1.01309 -0.98652 Alpha occ. eigenvalues -- -0.90028 -0.84444 -0.77149 -0.75086 -0.71328 Alpha occ. eigenvalues -- -0.63102 -0.60876 -0.58861 -0.56890 -0.54622 Alpha occ. eigenvalues -- -0.53569 -0.52442 -0.51706 -0.50981 -0.49441 Alpha occ. eigenvalues -- -0.47783 -0.45371 -0.44450 -0.43183 -0.42737 Alpha occ. eigenvalues -- -0.39659 -0.37407 -0.34306 -0.30732 Alpha virt. eigenvalues -- -0.03009 -0.01440 0.01924 0.03304 0.04603 Alpha virt. eigenvalues -- 0.09471 0.10269 0.14459 0.14624 0.16337 Alpha virt. eigenvalues -- 0.17276 0.18411 0.18862 0.19561 0.20803 Alpha virt. eigenvalues -- 0.21004 0.21167 0.21605 0.21723 0.22565 Alpha virt. eigenvalues -- 0.22821 0.22965 0.23706 0.27850 0.28830 Alpha virt. eigenvalues -- 0.29381 0.30011 0.33002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176553 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.800148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.539663 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859180 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.068654 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.247038 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828131 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.056497 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.218081 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839370 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.858972 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846970 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819524 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.630662 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607183 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830138 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.854490 Mulliken charges: 1 1 C -0.064891 2 C -0.176553 3 C 0.199852 4 C -0.539663 5 H 0.140820 6 H 0.146144 7 C -0.068654 8 C -0.247038 9 H 0.171869 10 C -0.056497 11 C -0.218081 12 H 0.160630 13 H 0.141028 14 H 0.153030 15 S 1.180476 16 O -0.630662 17 O -0.607183 18 H 0.169862 19 H 0.145510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226763 2 C -0.176553 3 C 0.199852 4 C -0.197931 7 C 0.072166 8 C -0.086408 10 C 0.084531 11 C -0.065051 15 S 1.180476 16 O -0.630662 17 O -0.607183 APT charges: 1 1 C -0.064891 2 C -0.176553 3 C 0.199852 4 C -0.539663 5 H 0.140820 6 H 0.146144 7 C -0.068654 8 C -0.247038 9 H 0.171869 10 C -0.056497 11 C -0.218081 12 H 0.160630 13 H 0.141028 14 H 0.153030 15 S 1.180476 16 O -0.630662 17 O -0.607183 18 H 0.169862 19 H 0.145510 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.226763 2 C -0.176553 3 C 0.199852 4 C -0.197931 7 C 0.072166 8 C -0.086408 10 C 0.084531 11 C -0.065051 15 S 1.180476 16 O -0.630662 17 O -0.607183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0395 Y= 1.5335 Z= 2.2640 Tot= 2.7347 N-N= 3.412764266525D+02 E-N=-6.111396914900D+02 KE=-3.440082529715D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.143 4.220 122.523 17.712 2.131 54.742 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 -0.001010047 -0.000589479 0.000735104 2 6 0.000004553 0.000041126 -0.000016715 3 6 0.000006300 -0.000027642 -0.000024525 4 6 -0.003979647 0.001145187 0.005187110 5 1 0.000009232 -0.000016758 -0.000005648 6 1 -0.000015825 0.000001425 -0.000023743 7 6 -0.000005801 0.000049239 0.000012964 8 6 -0.000008558 -0.000010491 -0.000003454 9 1 -0.000001341 0.000011981 -0.000009901 10 6 -0.000003292 0.000013766 0.000007226 11 6 0.000007470 -0.000017798 0.000001274 12 1 0.000010045 0.000001187 0.000003158 13 1 0.000001173 -0.000003784 -0.000005109 14 1 -0.000005377 0.000000734 0.000002303 15 16 0.003937442 -0.001178304 -0.005175492 16 8 0.001066474 0.000585658 -0.000644715 17 8 0.000009710 0.000008430 -0.000002028 18 1 0.000001664 -0.000000501 -0.000014643 19 1 -0.000024177 -0.000013977 -0.000023167 ------------------------------------------------------------------- Cartesian Forces: Max 0.005187110 RMS 0.001267315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014899234 RMS 0.003274050 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 --- -0.08563 0.00705 0.00851 0.00917 0.01117 Eigenvalues --- 0.01634 0.01690 0.01989 0.02260 0.02312 Eigenvalues --- 0.02453 0.02711 0.02923 0.03046 0.03307 Eigenvalues --- 0.03765 0.06411 0.07631 0.07908 0.08564 Eigenvalues --- 0.09486 0.10288 0.10807 0.10943 0.11160 Eigenvalues --- 0.11264 0.13824 0.14846 0.15000 0.16501 Eigenvalues --- 0.19304 0.20369 0.24330 0.26265 0.26379 Eigenvalues --- 0.26793 0.27150 0.27487 0.27939 0.28066 Eigenvalues --- 0.29763 0.40570 0.41394 0.43061 0.46064 Eigenvalues --- 0.48815 0.57080 0.63708 0.66300 0.70416 Eigenvalues --- 0.80567 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.64724 -0.28607 0.27749 0.23470 -0.21793 R19 R7 R12 R1 A27 1 -0.21212 -0.16924 0.16322 -0.14137 0.13731 RFO step: Lambda0=2.095071708D-03 Lambda=-2.92546148D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04223226 RMS(Int)= 0.00108088 Iteration 2 RMS(Cart)= 0.00198008 RMS(Int)= 0.00032732 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00032731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60353 -0.00282 0.00000 -0.01852 -0.01852 2.58501 R2 2.05188 -0.00008 0.00000 -0.00335 -0.00309 2.04879 R3 3.75903 -0.00530 0.00000 0.20608 0.20605 3.96508 R4 2.04912 -0.00002 0.00000 -0.00260 -0.00260 2.04652 R5 2.74927 -0.00298 0.00000 0.00991 0.00991 2.75919 R6 2.75008 -0.00038 0.00000 0.00891 0.00891 2.75900 R7 2.59883 0.00047 0.00000 -0.00085 -0.00085 2.59798 R8 2.75858 -0.00028 0.00000 0.00151 0.00151 2.76010 R9 2.04227 -0.00001 0.00000 0.00370 0.00370 2.04597 R10 2.04295 0.00001 0.00000 0.00523 0.00523 2.04818 R11 2.06040 -0.00002 0.00000 0.00013 0.00013 2.06053 R12 4.05322 -0.00099 0.00000 0.02625 0.02616 4.07938 R13 2.56159 0.00033 0.00000 -0.00390 -0.00391 2.55769 R14 2.56091 0.00040 0.00000 -0.00221 -0.00221 2.55870 R15 2.05831 0.00000 0.00000 0.00077 0.00077 2.05909 R16 2.73334 0.00070 0.00000 0.00419 0.00418 2.73753 R17 2.05979 0.00000 0.00000 0.00024 0.00024 2.06002 R18 2.05493 0.00000 0.00000 0.00080 0.00080 2.05573 R19 2.75556 0.00057 0.00000 -0.01259 -0.01259 2.74297 R20 2.69085 -0.00001 0.00000 0.00431 0.00431 2.69516 A1 2.15292 0.00162 0.00000 0.01499 0.01326 2.16618 A2 1.73706 -0.01490 0.00000 -0.03627 -0.03606 1.70100 A3 2.12574 0.00108 0.00000 0.00712 0.00635 2.13210 A4 1.98456 -0.00200 0.00000 -0.00487 -0.00617 1.97839 A5 1.70507 0.01093 0.00000 0.03599 0.03616 1.74123 A6 2.10688 -0.00748 0.00000 0.00649 0.00648 2.11336 A7 2.10328 0.00602 0.00000 -0.00116 -0.00116 2.10212 A8 2.06515 0.00124 0.00000 -0.00470 -0.00470 2.06046 A9 2.12285 -0.00391 0.00000 -0.00042 -0.00042 2.12242 A10 2.05159 0.00062 0.00000 0.00061 0.00061 2.05220 A11 2.10208 0.00305 0.00000 -0.00064 -0.00065 2.10143 A12 2.12006 0.00001 0.00000 -0.00225 -0.00242 2.11764 A13 2.14894 0.00000 0.00000 -0.00579 -0.00596 2.14298 A14 1.96560 -0.00001 0.00000 -0.00200 -0.00219 1.96342 A15 2.04437 0.00057 0.00000 -0.00319 -0.00320 2.04118 A16 2.12260 -0.00113 0.00000 0.00136 0.00136 2.12397 A17 2.11613 0.00055 0.00000 0.00185 0.00185 2.11798 A18 2.12134 -0.00089 0.00000 0.00116 0.00116 2.12250 A19 2.04362 0.00045 0.00000 -0.00104 -0.00104 2.04258 A20 2.11822 0.00044 0.00000 -0.00012 -0.00012 2.11811 A21 2.10825 0.00008 0.00000 0.00020 0.00019 2.10844 A22 2.12007 -0.00005 0.00000 0.00102 0.00102 2.12109 A23 2.05486 -0.00004 0.00000 -0.00122 -0.00122 2.05364 A24 2.09673 0.00001 0.00000 0.00149 0.00148 2.09821 A25 2.12668 -0.00001 0.00000 0.00072 0.00073 2.12740 A26 2.05975 -0.00001 0.00000 -0.00221 -0.00221 2.05754 A27 2.28425 -0.00002 0.00000 -0.00772 -0.00772 2.27653 A28 2.14493 -0.01076 0.00000 -0.02221 -0.02308 2.12184 A29 2.00126 -0.00789 0.00000 -0.00982 -0.00864 1.99262 D1 -0.46284 -0.00186 0.00000 0.07977 0.07982 -0.38301 D2 2.81549 -0.00010 0.00000 0.07467 0.07471 2.89020 D3 1.06795 -0.00903 0.00000 -0.03793 -0.03790 1.03005 D4 -1.93691 -0.00727 0.00000 -0.04303 -0.04301 -1.97992 D5 2.90565 -0.00552 0.00000 -0.01635 -0.01642 2.88922 D6 -0.09921 -0.00376 0.00000 -0.02145 -0.02153 -0.12074 D7 -0.69580 0.00015 0.00000 0.00273 0.00181 -0.69399 D8 -2.86314 -0.00008 0.00000 -0.00530 -0.00482 -2.86796 D9 -0.01818 -0.00233 0.00000 -0.00658 -0.00658 -0.02476 D10 -3.03638 -0.00035 0.00000 -0.00244 -0.00244 -3.03882 D11 2.98960 -0.00367 0.00000 -0.00134 -0.00134 2.98826 D12 -0.02860 -0.00169 0.00000 0.00280 0.00280 -0.02580 D13 -0.10441 -0.00119 0.00000 0.00360 0.00359 -0.10082 D14 3.05055 -0.00054 0.00000 0.00203 0.00201 3.05256 D15 -3.11248 0.00121 0.00000 -0.00223 -0.00222 -3.11470 D16 0.04248 0.00187 0.00000 -0.00381 -0.00380 0.03868 D17 -3.03197 0.00111 0.00000 -0.02295 -0.02293 -3.05490 D18 0.46397 0.00112 0.00000 0.01285 0.01282 0.47679 D19 -0.01729 -0.00112 0.00000 -0.02712 -0.02709 -0.04439 D20 -2.80454 -0.00110 0.00000 0.00868 0.00866 -2.79588 D21 0.00064 0.00042 0.00000 -0.00055 -0.00055 0.00008 D22 -3.13755 -0.00023 0.00000 -0.00243 -0.00243 -3.13998 D23 -3.01910 0.00289 0.00000 0.00352 0.00352 -3.01558 D24 0.12590 0.00224 0.00000 0.00164 0.00164 0.12754 D25 -0.02689 -0.00073 0.00000 0.00239 0.00239 -0.02450 D26 3.12199 -0.00060 0.00000 0.00277 0.00277 3.12476 D27 3.12861 -0.00005 0.00000 0.00079 0.00078 3.12940 D28 -0.00569 0.00008 0.00000 0.00116 0.00116 -0.00453 D29 0.01578 0.00071 0.00000 -0.00077 -0.00077 0.01500 D30 -3.13144 -0.00014 0.00000 -0.00086 -0.00086 -3.13229 D31 -3.12936 0.00139 0.00000 0.00119 0.00118 -3.12818 D32 0.00661 0.00054 0.00000 0.00110 0.00110 0.00771 D33 -0.00278 -0.00056 0.00000 -0.00013 -0.00013 -0.00291 D34 3.13180 -0.00069 0.00000 -0.00048 -0.00048 3.13132 D35 -3.13895 0.00026 0.00000 -0.00006 -0.00006 -3.13901 D36 -0.00437 0.00014 0.00000 -0.00041 -0.00041 -0.00478 D37 1.75543 0.00093 0.00000 0.02320 0.02373 1.77916 D38 2.33599 -0.00094 0.00000 0.00920 0.00868 2.34466 Item Value Threshold Converged? Maximum Force 0.014899 0.000450 NO RMS Force 0.003274 0.000300 NO Maximum Displacement 0.149219 0.001800 NO RMS Displacement 0.043280 0.001200 NO Predicted change in Energy=-4.516128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048063 1.197500 -0.014495 2 6 0 -0.127417 0.207478 0.194059 3 6 0 -0.353336 -1.148150 -0.299014 4 6 0 -1.506968 -1.490011 -0.964083 5 1 0 1.164818 1.454359 1.434614 6 1 0 -1.794370 1.178006 -0.800671 7 6 0 1.027789 0.441139 1.055740 8 6 0 0.614320 -2.175063 0.078322 9 1 0 -1.705369 -2.513012 -1.257853 10 6 0 1.684837 -1.889687 0.856712 11 6 0 1.898861 -0.548709 1.361213 12 1 0 0.437889 -3.183120 -0.295807 13 1 0 2.410899 -2.655347 1.130492 14 1 0 2.769084 -0.374597 1.990348 15 16 0 -2.913155 -1.147801 0.833860 16 8 0 -2.663337 0.276667 0.957886 17 8 0 -2.637822 -2.217263 1.736374 18 1 0 -2.091077 -0.774864 -1.531630 19 1 0 -1.018566 2.135337 0.526265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367928 0.000000 3 C 2.462858 1.460099 0.000000 4 C 2.887045 2.475061 1.374791 0.000000 5 H 2.657581 2.182558 3.476106 4.643437 0.000000 6 H 1.084171 2.170287 2.781949 2.688424 3.718826 7 C 2.454923 1.459998 2.503739 3.772800 1.090384 8 C 3.761159 2.498014 1.460580 2.460847 3.913475 9 H 3.968109 3.463965 2.147141 1.082679 5.588147 10 C 4.214079 2.849820 2.457586 3.696302 3.433225 11 C 3.691366 2.457615 2.861482 4.229979 2.134594 12 H 4.634330 3.472131 2.183380 2.663772 5.002898 13 H 5.302815 3.939001 3.457763 4.592922 4.305217 14 H 4.589280 3.457627 3.948299 5.315772 2.495514 15 S 3.114276 3.163300 2.799299 2.308045 4.874629 16 O 2.098230 2.649360 2.990987 2.855224 4.033485 17 O 4.153732 3.815788 3.241093 3.016653 5.294520 18 H 2.698110 2.792662 2.162968 1.083850 4.936486 19 H 1.082973 2.149685 3.450348 3.950041 2.460893 6 7 8 9 10 6 H 0.000000 7 C 3.457430 0.000000 8 C 4.221078 2.823264 0.000000 9 H 3.720289 4.642185 2.698246 0.000000 10 C 4.925702 2.429830 1.354007 4.043936 0.000000 11 C 4.614678 1.353470 2.437393 4.869135 1.448637 12 H 4.925169 3.912789 1.089623 2.442977 2.134513 13 H 6.009016 3.392169 2.136686 4.761104 1.090118 14 H 5.570052 2.137996 3.397135 5.928267 2.180875 15 S 3.054955 4.254998 3.750892 2.774492 4.657515 16 O 2.158713 3.696085 4.186604 3.689106 4.859006 17 O 4.321558 4.578982 3.650664 3.149973 4.423403 18 H 2.106191 4.230896 3.445531 1.801356 4.604838 19 H 1.810833 2.708915 4.631039 5.026124 4.859876 11 12 13 14 15 11 C 0.000000 12 H 3.438063 0.000000 13 H 2.180215 2.491112 0.000000 14 H 1.087847 4.306828 2.463629 0.000000 15 S 4.877758 4.080217 5.541321 5.850056 0.000000 16 O 4.653770 4.812429 5.862966 5.567883 1.451517 17 O 4.848332 3.810858 5.103782 5.717915 1.426215 18 H 4.933488 3.704407 5.557959 6.015456 2.531884 19 H 4.051250 5.575217 5.922582 4.773845 3.803035 16 17 18 19 16 O 0.000000 17 O 2.612735 0.000000 18 H 2.762406 3.613765 0.000000 19 H 2.519171 4.799113 3.722161 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 0.129152 2.025342 0.521519 2 6 0 -0.760949 1.000278 0.353624 3 6 0 -0.483428 -0.333005 0.880150 4 6 0 0.689965 -0.618282 1.537278 5 1 0 -2.110800 2.169217 -0.901384 6 1 0 0.886464 2.052152 1.296881 7 6 0 -1.935040 1.171943 -0.497044 8 6 0 -1.421614 -1.401154 0.545252 9 1 0 0.926209 -1.625680 1.855919 10 6 0 -2.511636 -1.172733 -0.224820 11 6 0 -2.776942 0.145984 -0.762545 12 1 0 -1.206714 -2.392110 0.944130 13 1 0 -3.215617 -1.969079 -0.466895 14 1 0 -3.661051 0.273951 -1.383340 15 16 0 2.059107 -0.280245 -0.289810 16 8 0 1.760509 1.131279 -0.448994 17 8 0 1.806968 -1.382805 -1.158646 18 1 0 1.257811 0.131105 2.076443 19 1 0 0.061121 2.946330 -0.044152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598637 0.8145126 0.6909186 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 341.3184643346 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 0.018452 -0.003849 -0.011584 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538947817819E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.001922248 0.000193094 0.000696609 2 6 0.001293071 -0.001489994 0.000345697 3 6 0.001390822 0.000407912 0.000326459 4 6 -0.001096133 -0.000099350 0.000160909 5 1 0.000003506 -0.000005737 0.000001742 6 1 0.000051253 -0.000023732 -0.000351109 7 6 -0.000356557 0.000159244 -0.000400013 8 6 -0.000331554 0.000168639 -0.000277369 9 1 0.000245907 -0.000151831 -0.000403731 10 6 0.000202431 0.000286741 0.000223715 11 6 0.000150510 -0.000421898 -0.000017508 12 1 -0.000000872 -0.000005129 0.000014949 13 1 -0.000005214 -0.000004291 -0.000002210 14 1 -0.000018156 -0.000001271 0.000008434 15 16 -0.000638589 -0.001124498 0.000089437 16 8 0.000439082 0.001740065 0.000076839 17 8 0.000053532 -0.000167636 0.000223145 18 1 0.000272347 0.000082037 -0.000524048 19 1 0.000266860 0.000457635 -0.000191950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922248 RMS 0.000571397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892364 RMS 0.000478114 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 --- -0.08825 0.00705 0.00851 0.00914 0.01117 Eigenvalues --- 0.01659 0.01675 0.01978 0.02275 0.02311 Eigenvalues --- 0.02633 0.02710 0.02894 0.03047 0.03272 Eigenvalues --- 0.03760 0.06401 0.07709 0.07896 0.08541 Eigenvalues --- 0.09491 0.10288 0.10807 0.10943 0.11160 Eigenvalues --- 0.11264 0.13820 0.14847 0.15004 0.16501 Eigenvalues --- 0.19340 0.20589 0.24331 0.26264 0.26377 Eigenvalues --- 0.26793 0.27142 0.27488 0.27942 0.28066 Eigenvalues --- 0.29752 0.40576 0.41425 0.43071 0.46061 Eigenvalues --- 0.48943 0.57313 0.63708 0.66302 0.70427 Eigenvalues --- 0.81000 Eigenvectors required to have negative eigenvalues: R3 D1 D18 D2 D20 1 0.65231 0.28053 -0.27990 0.23430 -0.21049 R19 R7 R12 R1 R5 1 -0.20804 -0.16750 0.16327 -0.13716 0.13429 RFO step: Lambda0=1.357167316D-07 Lambda=-5.83422772D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733882 RMS(Int)= 0.00002552 Iteration 2 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58501 0.00187 0.00000 0.00194 0.00194 2.58695 R2 2.04879 0.00023 0.00000 0.00102 0.00102 2.04980 R3 3.96508 0.00004 0.00000 -0.00399 -0.00399 3.96109 R4 2.04652 0.00031 0.00000 0.00059 0.00059 2.04711 R5 2.75919 -0.00024 0.00000 -0.00036 -0.00036 2.75883 R6 2.75900 -0.00030 0.00000 -0.00114 -0.00114 2.75786 R7 2.59798 0.00090 0.00000 -0.00037 -0.00037 2.59761 R8 2.76010 -0.00026 0.00000 -0.00029 -0.00029 2.75980 R9 2.04597 0.00021 0.00000 0.00011 0.00011 2.04608 R10 2.04818 0.00018 0.00000 -0.00021 -0.00021 2.04797 R11 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06048 R12 4.07938 0.00005 0.00000 0.00117 0.00118 4.08056 R13 2.55769 0.00022 0.00000 0.00046 0.00046 2.55814 R14 2.55870 0.00017 0.00000 0.00024 0.00024 2.55894 R15 2.05909 0.00000 0.00000 -0.00009 -0.00009 2.05900 R16 2.73753 -0.00034 0.00000 -0.00027 -0.00027 2.73726 R17 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R18 2.05573 -0.00001 0.00000 -0.00009 -0.00009 2.05564 R19 2.74297 0.00134 0.00000 0.00175 0.00175 2.74472 R20 2.69516 0.00028 0.00000 -0.00053 -0.00053 2.69462 A1 2.16618 -0.00034 0.00000 -0.00287 -0.00289 2.16329 A2 1.70100 0.00189 0.00000 0.00510 0.00510 1.70610 A3 2.13210 -0.00003 0.00000 0.00146 0.00144 2.13353 A4 1.97839 0.00027 0.00000 0.00009 0.00007 1.97846 A5 1.74123 -0.00118 0.00000 0.00256 0.00255 1.74378 A6 2.11336 0.00055 0.00000 -0.00141 -0.00142 2.11194 A7 2.10212 -0.00049 0.00000 0.00119 0.00119 2.10331 A8 2.06046 -0.00002 0.00000 0.00077 0.00077 2.06122 A9 2.12242 0.00014 0.00000 -0.00081 -0.00081 2.12161 A10 2.05220 0.00005 0.00000 -0.00012 -0.00012 2.05209 A11 2.10143 -0.00015 0.00000 0.00116 0.00116 2.10259 A12 2.11764 -0.00015 0.00000 -0.00024 -0.00024 2.11740 A13 2.14298 -0.00018 0.00000 -0.00017 -0.00018 2.14280 A14 1.96342 0.00005 0.00000 -0.00060 -0.00060 1.96282 A15 2.04118 -0.00004 0.00000 0.00045 0.00045 2.04162 A16 2.12397 0.00008 0.00000 -0.00041 -0.00041 2.12355 A17 2.11798 -0.00005 0.00000 -0.00003 -0.00003 2.11795 A18 2.12250 0.00004 0.00000 -0.00032 -0.00032 2.12218 A19 2.04258 -0.00001 0.00000 0.00028 0.00028 2.04286 A20 2.11811 -0.00003 0.00000 0.00003 0.00003 2.11814 A21 2.10844 -0.00007 0.00000 0.00020 0.00020 2.10865 A22 2.12109 0.00003 0.00000 -0.00022 -0.00022 2.12087 A23 2.05364 0.00004 0.00000 0.00002 0.00002 2.05366 A24 2.09821 -0.00007 0.00000 -0.00003 -0.00003 2.09818 A25 2.12740 0.00003 0.00000 -0.00012 -0.00012 2.12728 A26 2.05754 0.00004 0.00000 0.00015 0.00015 2.05770 A27 2.27653 -0.00015 0.00000 -0.00022 -0.00022 2.27631 A28 2.12184 0.00101 0.00000 -0.00350 -0.00350 2.11834 A29 1.99262 0.00061 0.00000 -0.00658 -0.00658 1.98604 D1 -0.38301 -0.00002 0.00000 0.00346 0.00347 -0.37955 D2 2.89020 -0.00032 0.00000 -0.00158 -0.00157 2.88863 D3 1.03005 0.00119 0.00000 0.00946 0.00945 1.03950 D4 -1.97992 0.00089 0.00000 0.00442 0.00441 -1.97551 D5 2.88922 0.00105 0.00000 0.01661 0.01661 2.90583 D6 -0.12074 0.00075 0.00000 0.01156 0.01156 -0.10918 D7 -0.69399 0.00018 0.00000 -0.00394 -0.00393 -0.69792 D8 -2.86796 -0.00003 0.00000 -0.00771 -0.00771 -2.87567 D9 -0.02476 0.00028 0.00000 0.00080 0.00080 -0.02396 D10 -3.03882 0.00000 0.00000 -0.00131 -0.00130 -3.04013 D11 2.98826 0.00054 0.00000 0.00576 0.00576 2.99402 D12 -0.02580 0.00025 0.00000 0.00366 0.00366 -0.02214 D13 -0.10082 0.00016 0.00000 0.00239 0.00240 -0.09842 D14 3.05256 0.00005 0.00000 0.00149 0.00150 3.05406 D15 -3.11470 -0.00017 0.00000 -0.00234 -0.00234 -3.11704 D16 0.03868 -0.00028 0.00000 -0.00324 -0.00324 0.03544 D17 -3.05490 -0.00055 0.00000 -0.00593 -0.00593 -3.06082 D18 0.47679 0.00033 0.00000 -0.00259 -0.00259 0.47420 D19 -0.04439 -0.00024 0.00000 -0.00386 -0.00386 -0.04824 D20 -2.79588 0.00064 0.00000 -0.00052 -0.00052 -2.79640 D21 0.00008 -0.00007 0.00000 -0.00202 -0.00202 -0.00194 D22 -3.13998 0.00001 0.00000 -0.00218 -0.00218 3.14102 D23 -3.01558 -0.00038 0.00000 -0.00396 -0.00396 -3.01954 D24 0.12754 -0.00030 0.00000 -0.00411 -0.00411 0.12342 D25 -0.02450 0.00011 0.00000 0.00097 0.00097 -0.02353 D26 3.12476 0.00010 0.00000 0.00102 0.00102 3.12577 D27 3.12940 0.00000 0.00000 0.00002 0.00002 3.12942 D28 -0.00453 -0.00001 0.00000 0.00007 0.00007 -0.00446 D29 0.01500 -0.00010 0.00000 -0.00028 -0.00028 0.01472 D30 -3.13229 0.00001 0.00000 0.00000 0.00000 -3.13230 D31 -3.12818 -0.00018 0.00000 -0.00012 -0.00012 -3.12830 D32 0.00771 -0.00007 0.00000 0.00016 0.00016 0.00787 D33 -0.00291 0.00008 0.00000 0.00087 0.00087 -0.00205 D34 3.13132 0.00009 0.00000 0.00082 0.00082 3.13214 D35 -3.13901 -0.00003 0.00000 0.00060 0.00059 -3.13842 D36 -0.00478 -0.00002 0.00000 0.00055 0.00055 -0.00424 D37 1.77916 -0.00007 0.00000 0.00168 0.00168 1.78084 D38 2.34466 0.00013 0.00000 -0.00031 -0.00031 2.34436 Item Value Threshold Converged? Maximum Force 0.001892 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.025938 0.001800 NO RMS Displacement 0.007334 0.001200 NO Predicted change in Energy=-2.912753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051985 1.193091 -0.012493 2 6 0 -0.128822 0.204238 0.197226 3 6 0 -0.351582 -1.150247 -0.299854 4 6 0 -1.502712 -1.490570 -0.969621 5 1 0 1.162166 1.452439 1.437281 6 1 0 -1.797033 1.168992 -0.800476 7 6 0 1.026491 0.439471 1.057313 8 6 0 0.617242 -2.176290 0.076250 9 1 0 -1.697082 -2.512020 -1.271579 10 6 0 1.687215 -1.890122 0.855317 11 6 0 1.899427 -0.549544 1.361234 12 1 0 0.442378 -3.184162 -0.298976 13 1 0 2.414276 -2.655124 1.128264 14 1 0 2.769608 -0.374691 1.990133 15 16 0 -2.920873 -1.140637 0.844338 16 8 0 -2.667220 0.284246 0.966652 17 8 0 -2.647287 -2.209387 1.747782 18 1 0 -2.086232 -0.773476 -1.535101 19 1 0 -1.018961 2.136654 0.518643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368957 0.000000 3 C 2.462595 1.459911 0.000000 4 C 2.884663 2.474162 1.374594 0.000000 5 H 2.659243 2.182291 3.476067 4.642850 0.000000 6 H 1.084709 2.170043 2.778277 2.681138 3.720855 7 C 2.456114 1.459395 2.503636 3.772319 1.090361 8 C 3.761240 2.497631 1.460424 2.461354 3.913697 9 H 3.966017 3.463363 2.146869 1.082737 5.588395 10 C 4.214560 2.849108 2.457341 3.696712 3.433230 11 C 3.692524 2.457009 2.861310 4.230007 2.134777 12 H 4.634170 3.471849 2.183388 2.664844 5.003074 13 H 5.303305 3.938290 3.457476 4.593485 4.305269 14 H 4.590537 3.456960 3.948082 5.315830 2.495580 15 S 3.110175 3.165910 2.812565 2.328965 4.873072 16 O 2.096117 2.653654 3.003995 2.873187 4.031174 17 O 4.149749 3.817391 3.253437 3.034968 5.293139 18 H 2.693583 2.790759 2.162592 1.083738 4.933746 19 H 1.083286 2.151718 3.452398 3.950405 2.463608 6 7 8 9 10 6 H 0.000000 7 C 3.457727 0.000000 8 C 4.217616 2.823505 0.000000 9 H 3.712381 4.642509 2.699158 0.000000 10 C 4.923394 2.429889 1.354135 4.045233 0.000000 11 C 4.614127 1.353711 2.437516 4.870102 1.448494 12 H 4.921017 3.912981 1.089576 2.444385 2.134608 13 H 6.006581 3.392270 2.136667 4.762666 1.090113 14 H 5.569979 2.138099 3.397262 5.929440 2.180805 15 S 3.050051 4.257204 3.765739 2.802758 4.668653 16 O 2.159338 3.698083 4.199374 3.710788 4.868406 17 O 4.316248 4.581468 3.667733 3.179782 4.436929 18 H 2.096781 4.228582 3.445739 1.800949 4.604335 19 H 1.811585 2.711913 4.634044 5.027416 4.863298 11 12 13 14 15 11 C 0.000000 12 H 3.438095 0.000000 13 H 2.180095 2.491039 0.000000 14 H 1.087798 4.306872 2.463626 0.000000 15 S 4.883836 4.098123 5.553206 5.855006 0.000000 16 O 4.658880 4.827139 5.872616 5.571428 1.452444 17 O 4.855626 3.832158 5.118780 5.724299 1.425934 18 H 4.931975 3.705844 5.557759 6.013775 2.548168 19 H 4.054948 5.578091 5.926204 4.777593 3.803155 16 17 18 19 16 O 0.000000 17 O 2.613192 0.000000 18 H 2.777605 3.626837 0.000000 19 H 2.519699 4.801074 3.718305 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 0.136684 2.017280 0.529626 2 6 0 -0.759108 0.997090 0.354090 3 6 0 -0.491589 -0.337679 0.881504 4 6 0 0.675806 -0.627728 1.546762 5 1 0 -2.098782 2.176239 -0.901807 6 1 0 0.890104 2.034306 1.309794 7 6 0 -1.929535 1.177317 -0.498820 8 6 0 -1.433621 -1.400459 0.541044 9 1 0 0.903175 -1.635336 1.871333 10 6 0 -2.519420 -1.164852 -0.233042 11 6 0 -2.776077 0.156110 -0.769067 12 1 0 -1.225402 -2.393262 0.938741 13 1 0 -3.226427 -1.957198 -0.479364 14 1 0 -3.657381 0.289999 -1.392510 15 16 0 2.064524 -0.281411 -0.290520 16 8 0 1.767875 1.132035 -0.444677 17 8 0 1.813279 -1.379601 -1.164672 18 1 0 1.243729 0.119768 2.088243 19 1 0 0.070537 2.946114 -0.023907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572879 0.8108016 0.6895994 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 341.0873732192 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001968 0.001202 0.001268 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540687699737E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 -0.000246101 -0.000048735 0.000075728 2 6 0.000074091 0.000079726 -0.000016793 3 6 -0.000171794 -0.000019519 0.000040481 4 6 -0.000013531 0.000094826 0.000142264 5 1 0.000001315 -0.000000940 0.000000896 6 1 0.000044411 0.000015898 -0.000008964 7 6 -0.000008903 -0.000009107 -0.000018558 8 6 0.000001422 -0.000015051 0.000013116 9 1 -0.000083424 0.000062555 0.000130358 10 6 0.000000036 0.000004800 -0.000003115 11 6 -0.000001896 -0.000008331 -0.000000884 12 1 0.000000228 0.000002062 -0.000001271 13 1 -0.000000844 -0.000000133 0.000000036 14 1 0.000000042 0.000001336 -0.000000970 15 16 0.000253732 -0.000062660 -0.000275902 16 8 0.000131147 -0.000058062 -0.000144888 17 8 -0.000002360 0.000035158 -0.000061369 18 1 -0.000043898 -0.000055642 0.000104210 19 1 0.000066326 -0.000018181 0.000025626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275902 RMS 0.000082208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129875 RMS 0.000249828 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 --- -0.08469 -0.00006 0.00780 0.00873 0.01115 Eigenvalues --- 0.01332 0.01670 0.01912 0.02225 0.02277 Eigenvalues --- 0.02446 0.02720 0.02861 0.03038 0.03213 Eigenvalues --- 0.03714 0.06304 0.07880 0.08002 0.08540 Eigenvalues --- 0.09584 0.10286 0.10808 0.10943 0.11160 Eigenvalues --- 0.11264 0.13818 0.14848 0.15031 0.16503 Eigenvalues --- 0.19411 0.22175 0.24569 0.26265 0.26377 Eigenvalues --- 0.26801 0.27140 0.27493 0.27990 0.28067 Eigenvalues --- 0.29730 0.40622 0.41534 0.43168 0.46064 Eigenvalues --- 0.49306 0.58330 0.63708 0.66299 0.70478 Eigenvalues --- 0.82943 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 R19 1 0.65903 -0.25210 0.23352 0.22959 -0.20984 D20 A29 R7 R12 A5 1 -0.19294 0.18322 -0.16049 0.15455 -0.15303 RFO step: Lambda0=9.119915015D-06 Lambda=-7.16705371D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.11666740 RMS(Int)= 0.01737823 Iteration 2 RMS(Cart)= 0.04055047 RMS(Int)= 0.00132549 Iteration 3 RMS(Cart)= 0.00165772 RMS(Int)= 0.00076429 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00076429 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58695 -0.00021 0.00000 -0.01111 -0.01111 2.57584 R2 2.04980 -0.00003 0.00000 0.00348 0.00431 2.05411 R3 3.96109 -0.00040 0.00000 0.11640 0.11650 4.07759 R4 2.04711 0.00000 0.00000 -0.00473 -0.00473 2.04239 R5 2.75883 -0.00021 0.00000 0.00839 0.00799 2.76682 R6 2.75786 -0.00004 0.00000 -0.00130 -0.00134 2.75651 R7 2.59761 -0.00009 0.00000 -0.00510 -0.00510 2.59250 R8 2.75980 -0.00001 0.00000 -0.00002 -0.00032 2.75948 R9 2.04608 -0.00008 0.00000 -0.00085 -0.00085 2.04523 R10 2.04797 -0.00007 0.00000 0.00049 0.00049 2.04846 R11 2.06048 0.00000 0.00000 -0.00038 -0.00038 2.06010 R12 4.08056 -0.00008 0.00000 -0.01146 -0.01198 4.06858 R13 2.55814 0.00003 0.00000 -0.00117 -0.00084 2.55731 R14 2.55894 0.00002 0.00000 -0.00084 -0.00078 2.55817 R15 2.05900 0.00000 0.00000 0.00056 0.00056 2.05956 R16 2.73726 0.00004 0.00000 0.00277 0.00315 2.74041 R17 2.06001 0.00000 0.00000 0.00040 0.00040 2.06042 R18 2.05564 0.00000 0.00000 0.00045 0.00045 2.05608 R19 2.74472 0.00001 0.00000 -0.00194 -0.00194 2.74278 R20 2.69462 -0.00007 0.00000 0.00042 0.00042 2.69504 A1 2.16329 0.00013 0.00000 -0.00909 -0.01022 2.15307 A2 1.70610 -0.00113 0.00000 -0.05275 -0.05389 1.65221 A3 2.13353 0.00000 0.00000 0.02270 0.02109 2.15462 A4 1.97846 -0.00010 0.00000 -0.02300 -0.02304 1.95542 A5 1.74378 0.00090 0.00000 0.18047 0.17938 1.92316 A6 2.11194 -0.00054 0.00000 -0.02330 -0.02324 2.08870 A7 2.10331 0.00044 0.00000 0.02555 0.02573 2.12904 A8 2.06122 0.00008 0.00000 0.00495 0.00278 2.06400 A9 2.12161 -0.00026 0.00000 -0.00569 -0.00475 2.11686 A10 2.05209 0.00005 0.00000 -0.00152 -0.00332 2.04877 A11 2.10259 0.00019 0.00000 0.00752 0.00836 2.11095 A12 2.11740 0.00005 0.00000 0.00714 0.00711 2.12451 A13 2.14280 0.00006 0.00000 0.00723 0.00721 2.15001 A14 1.96282 -0.00003 0.00000 -0.01087 -0.01090 1.95192 A15 2.04162 0.00004 0.00000 0.00113 0.00147 2.04309 A16 2.12355 -0.00007 0.00000 -0.00433 -0.00508 2.11847 A17 2.11795 0.00003 0.00000 0.00332 0.00366 2.12162 A18 2.12218 -0.00006 0.00000 -0.00247 -0.00378 2.11840 A19 2.04286 0.00003 0.00000 0.00215 0.00269 2.04555 A20 2.11814 0.00003 0.00000 0.00035 0.00088 2.11902 A21 2.10865 0.00000 0.00000 0.00285 0.00222 2.11087 A22 2.12087 0.00000 0.00000 -0.00133 -0.00108 2.11979 A23 2.05366 0.00000 0.00000 -0.00161 -0.00137 2.05229 A24 2.09818 0.00000 0.00000 0.00223 0.00193 2.10012 A25 2.12728 0.00000 0.00000 -0.00077 -0.00064 2.12664 A26 2.05770 0.00000 0.00000 -0.00152 -0.00139 2.05631 A27 2.27631 0.00005 0.00000 0.00617 0.00617 2.28248 A28 2.11834 -0.00071 0.00000 -0.06754 -0.07043 2.04791 A29 1.98604 -0.00050 0.00000 -0.16872 -0.16527 1.82077 D1 -0.37955 -0.00019 0.00000 0.15136 0.15099 -0.22856 D2 2.88863 -0.00003 0.00000 0.08343 0.08318 2.97181 D3 1.03950 -0.00076 0.00000 0.04580 0.04581 1.08531 D4 -1.97551 -0.00060 0.00000 -0.02214 -0.02200 -1.99751 D5 2.90583 -0.00044 0.00000 0.23816 0.23833 -3.13902 D6 -0.10918 -0.00028 0.00000 0.17023 0.17052 0.06134 D7 -0.69792 -0.00009 0.00000 -0.24534 -0.24524 -0.94316 D8 -2.87567 0.00000 0.00000 -0.30488 -0.30608 3.10143 D9 -0.02396 -0.00017 0.00000 0.06478 0.06561 0.04165 D10 -3.04013 0.00000 0.00000 0.06145 0.06233 -2.97780 D11 2.99402 -0.00030 0.00000 0.13265 0.13263 3.12665 D12 -0.02214 -0.00013 0.00000 0.12931 0.12935 0.10720 D13 -0.09842 -0.00010 0.00000 0.00084 0.00166 -0.09676 D14 3.05406 -0.00005 0.00000 -0.01101 -0.00999 3.04406 D15 -3.11704 0.00010 0.00000 -0.06308 -0.06334 3.10281 D16 0.03544 0.00015 0.00000 -0.07493 -0.07500 -0.03956 D17 -3.06082 0.00022 0.00000 -0.06140 -0.06129 -3.12211 D18 0.47420 0.00000 0.00000 -0.07006 -0.06995 0.40425 D19 -0.04824 0.00004 0.00000 -0.05865 -0.05875 -0.10700 D20 -2.79640 -0.00018 0.00000 -0.06730 -0.06742 -2.86382 D21 -0.00194 0.00003 0.00000 -0.10799 -0.10756 -0.10950 D22 3.14102 -0.00002 0.00000 -0.13105 -0.13084 3.01019 D23 -3.01954 0.00023 0.00000 -0.11030 -0.10985 -3.12938 D24 0.12342 0.00018 0.00000 -0.13335 -0.13313 -0.00970 D25 -0.02353 -0.00006 0.00000 -0.00901 -0.00884 -0.03237 D26 3.12577 -0.00005 0.00000 0.00054 0.00055 3.12632 D27 3.12942 -0.00001 0.00000 -0.02135 -0.02100 3.10841 D28 -0.00446 0.00000 0.00000 -0.01181 -0.01162 -0.01608 D29 0.01472 0.00006 0.00000 0.02541 0.02544 0.04016 D30 -3.13230 -0.00001 0.00000 0.00656 0.00651 -3.12578 D31 -3.12830 0.00011 0.00000 0.04945 0.04971 -3.07859 D32 0.00787 0.00004 0.00000 0.03061 0.03078 0.03864 D33 -0.00205 -0.00004 0.00000 0.03561 0.03552 0.03348 D34 3.13214 -0.00006 0.00000 0.02645 0.02651 -3.12454 D35 -3.13842 0.00002 0.00000 0.05375 0.05374 -3.08467 D36 -0.00424 0.00001 0.00000 0.04459 0.04473 0.04050 D37 1.78084 0.00003 0.00000 0.23241 0.23373 2.01457 D38 2.34436 -0.00007 0.00000 0.16204 0.16071 2.50507 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.452525 0.001800 NO RMS Displacement 0.123067 0.001200 NO Predicted change in Energy=-4.159979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066892 1.189460 0.028048 2 6 0 -0.129144 0.223053 0.239386 3 6 0 -0.358361 -1.132092 -0.265333 4 6 0 -1.480086 -1.441464 -0.992048 5 1 0 1.246678 1.497757 1.355321 6 1 0 -1.892247 1.078914 -0.670606 7 6 0 1.076667 0.474196 1.020865 8 6 0 0.569117 -2.174816 0.164619 9 1 0 -1.665361 -2.444692 -1.353366 10 6 0 1.671114 -1.880943 0.893873 11 6 0 1.944284 -0.521145 1.317302 12 1 0 0.325733 -3.201517 -0.108268 13 1 0 2.372184 -2.656589 1.203200 14 1 0 2.852938 -0.339795 1.887632 15 16 0 -2.920318 -1.184761 0.780934 16 8 0 -2.611038 0.184188 1.150991 17 8 0 -2.771894 -2.402465 1.508316 18 1 0 -2.054616 -0.703158 -1.539654 19 1 0 -0.959746 2.208732 0.371122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363077 0.000000 3 C 2.444932 1.464138 0.000000 4 C 2.851856 2.472264 1.371893 0.000000 5 H 2.685016 2.182446 3.481204 4.645902 0.000000 6 H 1.086990 2.160814 2.721323 2.574005 3.759343 7 C 2.468225 1.458685 2.508739 3.776050 1.090157 8 C 3.743465 2.498587 1.460256 2.464735 3.919777 9 H 3.933641 3.466077 2.148251 1.082287 5.599988 10 C 4.204010 2.845361 2.454242 3.698635 3.436378 11 C 3.695338 2.452516 2.860099 4.231595 2.136367 12 H 4.608542 3.472097 2.185217 2.672048 5.007336 13 H 5.291533 3.934198 3.454932 4.597350 4.306796 14 H 4.600190 3.453451 3.946573 5.318019 2.498004 15 S 3.104666 3.172675 2.767864 2.298615 4.988956 16 O 2.157767 2.644302 2.968690 2.917947 4.080342 17 O 4.242658 3.935436 3.253432 2.973905 5.602148 18 H 2.648639 2.780340 2.164523 1.083998 4.911563 19 H 1.080785 2.156427 3.453672 3.931020 2.518420 6 7 8 9 10 6 H 0.000000 7 C 3.470044 0.000000 8 C 4.164453 2.829846 0.000000 9 H 3.596309 4.655706 2.714775 0.000000 10 C 4.889365 2.432319 1.353724 4.062014 0.000000 11 C 4.607704 1.353269 2.440162 4.884878 1.450161 12 H 4.853632 3.917870 1.089871 2.467288 2.135006 13 H 5.970804 3.393143 2.135838 4.783586 1.090325 14 H 5.574415 2.137523 3.398810 5.945560 2.181605 15 S 2.878910 4.334235 3.679159 2.778054 4.645285 16 O 2.153000 3.701379 4.080590 3.751949 4.761061 17 O 4.200175 4.829514 3.608282 3.068456 4.515511 18 H 1.989319 4.212760 3.457499 1.794203 4.603291 19 H 1.797567 2.752773 4.647102 5.012596 4.890821 11 12 13 14 15 11 C 0.000000 12 H 3.440400 0.000000 13 H 2.180880 2.490955 0.000000 14 H 1.088033 4.308112 2.463149 0.000000 15 S 4.938869 3.923625 5.509552 5.938791 0.000000 16 O 4.612603 4.655465 5.736309 5.538252 1.451419 17 O 5.081160 3.584288 5.159381 6.003101 1.426154 18 H 4.917980 3.735870 5.561987 5.996866 2.523194 19 H 4.096446 5.581493 5.955288 4.830254 3.940506 16 17 18 19 16 O 0.000000 17 O 2.616166 0.000000 18 H 2.887310 3.562618 0.000000 19 H 2.726489 5.083328 3.650878 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 0.029327 2.036361 0.495904 2 6 0 -0.821488 0.985559 0.322965 3 6 0 -0.458631 -0.334087 0.843128 4 6 0 0.703042 -0.527798 1.546750 5 1 0 -2.332743 2.110579 -0.778627 6 1 0 0.877240 2.013353 1.175654 7 6 0 -2.062859 1.112712 -0.432409 8 6 0 -1.297349 -1.463866 0.452616 9 1 0 0.986898 -1.503559 1.919123 10 6 0 -2.438033 -1.283851 -0.253786 11 6 0 -2.843193 0.037912 -0.691683 12 1 0 -0.955554 -2.459331 0.735533 13 1 0 -3.072787 -2.125072 -0.533505 14 1 0 -3.777498 0.126193 -1.242225 15 16 0 2.072655 -0.173791 -0.265008 16 8 0 1.631948 1.154776 -0.648811 17 8 0 2.018569 -1.412743 -0.969273 18 1 0 1.220709 0.269074 2.068351 19 1 0 -0.177779 3.035483 0.139588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6835665 0.8104097 0.6769933 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9984217450 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 0.012823 -0.000928 -0.026261 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271343344656E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006461197 0.004371027 -0.007854771 2 6 -0.000045393 0.001480291 -0.004583303 3 6 -0.001461692 -0.002000284 0.002857591 4 6 0.002101521 -0.000516409 -0.002770117 5 1 -0.000076522 0.000003814 -0.000051880 6 1 0.000104598 0.001483427 0.000666790 7 6 0.000701276 -0.000161402 0.000917950 8 6 0.000696263 -0.000259480 0.000379525 9 1 -0.000185911 -0.001148897 0.000862013 10 6 -0.000707292 -0.000632037 0.000555072 11 6 0.000026898 0.000848920 -0.000250831 12 1 0.000629743 0.000129855 -0.001296450 13 1 0.000119942 0.000107532 -0.000150502 14 1 -0.000026575 -0.000067904 0.000048356 15 16 -0.003689553 0.001706719 0.007355467 16 8 -0.003706962 -0.004259879 -0.002126064 17 8 0.000151993 -0.000195636 0.000412792 18 1 0.000860057 0.000623715 -0.001327257 19 1 -0.001953589 -0.001513371 0.006355618 ------------------------------------------------------------------- Cartesian Forces: Max 0.007854771 RMS 0.002442431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012852960 RMS 0.003256535 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08734 0.00466 0.00801 0.00890 0.01117 Eigenvalues --- 0.01669 0.01697 0.01958 0.02272 0.02278 Eigenvalues --- 0.02503 0.02723 0.02860 0.03038 0.03230 Eigenvalues --- 0.03722 0.06314 0.07898 0.08009 0.08470 Eigenvalues --- 0.09535 0.10287 0.10806 0.10941 0.11158 Eigenvalues --- 0.11261 0.13781 0.14845 0.15007 0.16455 Eigenvalues --- 0.19384 0.22334 0.24606 0.26260 0.26370 Eigenvalues --- 0.26803 0.27123 0.27488 0.27997 0.28067 Eigenvalues --- 0.29709 0.40616 0.41514 0.43170 0.46050 Eigenvalues --- 0.49307 0.58355 0.63687 0.66288 0.70476 Eigenvalues --- 0.83129 Eigenvectors required to have negative eigenvalues: R3 D1 D18 D2 R19 1 -0.67238 -0.27018 0.26413 -0.24656 0.20663 D20 R7 R12 A29 R1 1 0.20459 0.15888 -0.14720 -0.14530 0.13534 RFO step: Lambda0=2.205809672D-03 Lambda=-5.53447597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06827747 RMS(Int)= 0.00380405 Iteration 2 RMS(Cart)= 0.00449491 RMS(Int)= 0.00040166 Iteration 3 RMS(Cart)= 0.00002612 RMS(Int)= 0.00040119 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57584 0.00219 0.00000 0.01340 0.01340 2.58925 R2 2.05411 0.00020 0.00000 -0.00374 -0.00363 2.05049 R3 4.07759 0.00739 0.00000 -0.12107 -0.12081 3.95678 R4 2.04239 0.00040 0.00000 0.00486 0.00486 2.04725 R5 2.76682 0.00368 0.00000 -0.00889 -0.00898 2.75784 R6 2.75651 0.00117 0.00000 -0.00076 -0.00075 2.75576 R7 2.59250 -0.00032 0.00000 0.00820 0.00820 2.60071 R8 2.75948 0.00074 0.00000 -0.00135 -0.00142 2.75806 R9 2.04523 0.00081 0.00000 0.00151 0.00151 2.04674 R10 2.04846 0.00064 0.00000 -0.00022 -0.00022 2.04823 R11 2.06010 -0.00002 0.00000 0.00023 0.00023 2.06033 R12 4.06858 0.00158 0.00000 0.00419 0.00389 4.07247 R13 2.55731 -0.00066 0.00000 0.00156 0.00165 2.55896 R14 2.55817 -0.00057 0.00000 0.00167 0.00166 2.55983 R15 2.05956 0.00006 0.00000 -0.00028 -0.00028 2.05927 R16 2.74041 -0.00020 0.00000 -0.00401 -0.00393 2.73648 R17 2.06042 -0.00004 0.00000 -0.00031 -0.00031 2.06010 R18 2.05608 -0.00001 0.00000 -0.00038 -0.00038 2.05571 R19 2.74278 -0.00265 0.00000 0.00499 0.00499 2.74778 R20 2.69504 0.00039 0.00000 0.00105 0.00105 2.69609 A1 2.15307 0.00056 0.00000 0.01127 0.01083 2.16390 A2 1.65221 0.01234 0.00000 0.03430 0.03330 1.68551 A3 2.15462 -0.00277 0.00000 -0.01896 -0.02022 2.13440 A4 1.95542 0.00246 0.00000 0.01780 0.01819 1.97361 A5 1.92316 -0.01202 0.00000 -0.13057 -0.13153 1.79163 A6 2.08870 0.00835 0.00000 0.01706 0.01676 2.10546 A7 2.12904 -0.00644 0.00000 -0.01893 -0.01911 2.10993 A8 2.06400 -0.00191 0.00000 -0.00076 -0.00149 2.06251 A9 2.11686 0.00292 0.00000 0.00214 0.00236 2.11923 A10 2.04877 -0.00021 0.00000 0.00401 0.00360 2.05236 A11 2.11095 -0.00250 0.00000 -0.00655 -0.00637 2.10458 A12 2.12451 -0.00044 0.00000 -0.00816 -0.00828 2.11623 A13 2.15001 -0.00051 0.00000 -0.00939 -0.00951 2.14050 A14 1.95192 0.00074 0.00000 0.00921 0.00908 1.96100 A15 2.04309 -0.00074 0.00000 -0.00050 -0.00043 2.04266 A16 2.11847 0.00130 0.00000 0.00376 0.00360 2.12207 A17 2.12162 -0.00056 0.00000 -0.00326 -0.00320 2.11842 A18 2.11840 0.00067 0.00000 0.00251 0.00217 2.12056 A19 2.04555 -0.00048 0.00000 -0.00153 -0.00141 2.04414 A20 2.11902 -0.00018 0.00000 -0.00067 -0.00056 2.11846 A21 2.11087 -0.00004 0.00000 -0.00167 -0.00185 2.10902 A22 2.11979 0.00009 0.00000 0.00036 0.00042 2.12021 A23 2.05229 -0.00003 0.00000 0.00153 0.00160 2.05389 A24 2.10012 0.00017 0.00000 -0.00160 -0.00167 2.09845 A25 2.12664 -0.00003 0.00000 0.00010 0.00012 2.12676 A26 2.05631 -0.00014 0.00000 0.00159 0.00162 2.05792 A27 2.28248 -0.00075 0.00000 -0.00782 -0.00782 2.27465 A28 2.04791 0.01285 0.00000 0.06232 0.06092 2.10883 A29 1.82077 0.01056 0.00000 0.09849 0.09998 1.92075 D1 -0.22856 0.00111 0.00000 -0.12672 -0.12698 -0.35554 D2 2.97181 0.00110 0.00000 -0.07320 -0.07348 2.89833 D3 1.08531 0.00623 0.00000 -0.03825 -0.03823 1.04708 D4 -1.99751 0.00621 0.00000 0.01526 0.01528 -1.98223 D5 -3.13902 -0.00060 0.00000 -0.18636 -0.18611 2.95805 D6 0.06134 -0.00062 0.00000 -0.13285 -0.13261 -0.07126 D7 -0.94316 -0.00002 0.00000 0.11378 0.11436 -0.82880 D8 3.10143 0.00128 0.00000 0.16848 0.16709 -3.01467 D9 0.04165 0.00234 0.00000 -0.02011 -0.01966 0.02199 D10 -2.97780 0.00061 0.00000 -0.01594 -0.01542 -2.99322 D11 3.12665 0.00219 0.00000 -0.07228 -0.07235 3.05430 D12 0.10720 0.00045 0.00000 -0.06811 -0.06812 0.03908 D13 -0.09676 0.00003 0.00000 -0.01846 -0.01802 -0.11478 D14 3.04406 -0.00045 0.00000 -0.00939 -0.00885 3.03522 D15 3.10281 -0.00033 0.00000 0.03373 0.03359 3.13639 D16 -0.03956 -0.00080 0.00000 0.04281 0.04276 0.00321 D17 -3.12211 -0.00016 0.00000 0.04249 0.04255 -3.07956 D18 0.40425 0.00037 0.00000 0.06780 0.06782 0.47207 D19 -0.10700 0.00181 0.00000 0.03893 0.03891 -0.06809 D20 -2.86382 0.00235 0.00000 0.06424 0.06418 -2.79964 D21 -0.10950 0.00017 0.00000 0.05435 0.05453 -0.05497 D22 3.01019 0.00113 0.00000 0.06998 0.07006 3.08024 D23 -3.12938 -0.00196 0.00000 0.05787 0.05809 -3.07130 D24 -0.00970 -0.00099 0.00000 0.07350 0.07362 0.06391 D25 -0.03237 0.00039 0.00000 0.00006 0.00016 -0.03222 D26 3.12632 0.00033 0.00000 -0.00548 -0.00547 3.12085 D27 3.10841 -0.00011 0.00000 0.00955 0.00973 3.11814 D28 -0.01608 -0.00017 0.00000 0.00400 0.00410 -0.01198 D29 0.04016 -0.00065 0.00000 -0.01257 -0.01256 0.02761 D30 -3.12578 0.00026 0.00000 -0.00164 -0.00166 -3.12744 D31 -3.07859 -0.00165 0.00000 -0.02885 -0.02873 -3.10733 D32 0.03864 -0.00075 0.00000 -0.01792 -0.01784 0.02081 D33 0.03348 0.00041 0.00000 -0.01627 -0.01631 0.01717 D34 -3.12454 0.00046 0.00000 -0.01096 -0.01091 -3.13545 D35 -3.08467 -0.00047 0.00000 -0.02678 -0.02679 -3.11146 D36 0.04050 -0.00041 0.00000 -0.02147 -0.02139 0.01910 D37 2.01457 -0.00022 0.00000 -0.09513 -0.09578 1.91879 D38 2.50507 0.00020 0.00000 -0.05268 -0.05202 2.45305 Item Value Threshold Converged? Maximum Force 0.012853 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.254482 0.001800 NO RMS Displacement 0.069156 0.001200 NO Predicted change in Energy=-2.186188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064812 1.190856 0.013787 2 6 0 -0.126515 0.211732 0.209442 3 6 0 -0.351716 -1.143242 -0.283652 4 6 0 -1.492955 -1.473574 -0.978256 5 1 0 1.205386 1.477952 1.385639 6 1 0 -1.837330 1.147250 -0.746933 7 6 0 1.052565 0.458212 1.031405 8 6 0 0.595924 -2.176464 0.122031 9 1 0 -1.683892 -2.492024 -1.293503 10 6 0 1.683192 -1.883396 0.874964 11 6 0 1.925594 -0.531641 1.334245 12 1 0 0.388055 -3.195980 -0.201804 13 1 0 2.397783 -2.653202 1.166863 14 1 0 2.816473 -0.348703 1.931114 15 16 0 -2.930600 -1.157960 0.801639 16 8 0 -2.620360 0.241622 1.044987 17 8 0 -2.746490 -2.302603 1.633143 18 1 0 -2.054116 -0.750297 -1.558568 19 1 0 -1.007172 2.154324 0.505789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370170 0.000000 3 C 2.458656 1.459388 0.000000 4 C 2.875177 2.473468 1.376234 0.000000 5 H 2.667996 2.181906 3.475883 4.645488 0.000000 6 H 1.085071 2.171804 2.769121 2.653455 3.730328 7 C 2.460813 1.458288 2.503204 3.774944 1.090278 8 C 3.756142 2.496606 1.459502 2.463351 3.914449 9 H 3.956749 3.463317 2.147953 1.083087 5.593428 10 C 4.212384 2.847371 2.455823 3.700039 3.433329 11 C 3.695015 2.455390 2.859683 4.233365 2.135370 12 H 4.626190 3.470794 2.183505 2.666038 5.003364 13 H 5.300560 3.936570 3.455969 4.596836 4.305358 14 H 4.594644 3.455346 3.946378 5.319862 2.495959 15 S 3.101421 3.176421 2.797984 2.309646 4.939178 16 O 2.093835 2.630264 2.971510 2.882092 4.034958 17 O 4.201739 3.900395 3.279202 3.012980 5.474595 18 H 2.686838 2.786935 2.162865 1.083879 4.925222 19 H 1.083356 2.153379 3.453518 3.949686 2.475284 6 7 8 9 10 6 H 0.000000 7 C 3.462478 0.000000 8 C 4.209857 2.824358 0.000000 9 H 3.683286 4.647287 2.702013 0.000000 10 C 4.920309 2.430080 1.354603 4.050917 0.000000 11 C 4.616230 1.354142 2.437813 4.876120 1.448082 12 H 4.910514 3.913502 1.089721 2.445470 2.135342 13 H 6.003519 3.392471 2.136739 4.768590 1.090160 14 H 5.573840 2.138214 3.397695 5.936772 2.180610 15 S 2.984511 4.304696 3.733040 2.779141 4.671050 16 O 2.155058 3.679330 4.128373 3.717301 4.802620 17 O 4.288685 4.734660 3.670301 3.119335 4.513608 18 H 2.075195 4.221365 3.446894 1.800261 4.601463 19 H 1.809053 2.719483 4.633888 5.028315 4.865957 11 12 13 14 15 11 C 0.000000 12 H 3.438340 0.000000 13 H 2.179909 2.491359 0.000000 14 H 1.087834 4.307382 2.463756 0.000000 15 S 4.925299 4.021678 5.546243 5.912652 0.000000 16 O 4.620314 4.735203 5.794533 5.540113 1.454062 17 O 5.005399 3.740391 5.177247 5.903649 1.426710 18 H 4.924863 3.713001 5.555937 6.005148 2.550488 19 H 4.062249 5.574326 5.928158 4.787166 3.841657 16 17 18 19 16 O 0.000000 17 O 2.614367 0.000000 18 H 2.843068 3.616083 0.000000 19 H 2.559598 4.915319 3.714093 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 0.082725 2.024721 0.507801 2 6 0 -0.796394 0.986281 0.346075 3 6 0 -0.479997 -0.342706 0.859396 4 6 0 0.690592 -0.589084 1.539869 5 1 0 -2.222854 2.145765 -0.829307 6 1 0 0.868718 2.043084 1.255636 7 6 0 -2.001639 1.144239 -0.459555 8 6 0 -1.368512 -1.439691 0.488840 9 1 0 0.949131 -1.587720 1.869960 10 6 0 -2.483886 -1.228292 -0.250213 11 6 0 -2.816702 0.097067 -0.729375 12 1 0 -1.092869 -2.438189 0.827241 13 1 0 -3.154241 -2.045934 -0.515796 14 1 0 -3.726754 0.213586 -1.313851 15 16 0 2.076905 -0.219581 -0.270122 16 8 0 1.676945 1.153435 -0.533097 17 8 0 1.950323 -1.388936 -1.077642 18 1 0 1.215387 0.178172 2.097276 19 1 0 -0.042268 2.973325 -0.000321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6745805 0.8080079 0.6804597 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9805629821 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.008559 0.001179 0.011482 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.500992546444E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001764967 0.000120427 -0.000474219 2 6 -0.000216425 0.000527944 -0.001702206 3 6 -0.000987961 -0.000243121 0.000630406 4 6 0.000233944 -0.000098600 0.000197906 5 1 -0.000001639 0.000008317 -0.000004631 6 1 0.000331581 0.000263846 0.000028225 7 6 0.000096803 0.000022250 0.000268169 8 6 0.000152697 0.000019333 0.000114049 9 1 -0.000159217 -0.000085309 0.000257383 10 6 -0.000317426 -0.000255728 0.000208012 11 6 0.000030152 0.000269966 -0.000092775 12 1 0.000332500 0.000094981 -0.000512950 13 1 0.000060318 0.000021717 -0.000078144 14 1 -0.000042004 -0.000024557 0.000077621 15 16 -0.000013024 0.000210336 0.001604733 16 8 -0.000947293 0.000092301 -0.001643809 17 8 0.000379080 -0.000034728 -0.000281334 18 1 0.000020292 -0.000047999 0.000015217 19 1 -0.000717346 -0.000861375 0.001388348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764967 RMS 0.000574965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231270 RMS 0.000344084 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08393 0.00420 0.00795 0.00886 0.01116 Eigenvalues --- 0.01658 0.01736 0.01939 0.02257 0.02277 Eigenvalues --- 0.02462 0.02723 0.02827 0.03038 0.03217 Eigenvalues --- 0.03716 0.06305 0.07891 0.08077 0.08542 Eigenvalues --- 0.09572 0.10287 0.10808 0.10943 0.11160 Eigenvalues --- 0.11263 0.13812 0.14847 0.15026 0.16494 Eigenvalues --- 0.19412 0.22239 0.24580 0.26264 0.26376 Eigenvalues --- 0.26802 0.27138 0.27491 0.27995 0.28067 Eigenvalues --- 0.29721 0.40620 0.41535 0.43178 0.46053 Eigenvalues --- 0.49317 0.58382 0.63703 0.66288 0.70481 Eigenvalues --- 0.83178 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 -0.66815 0.26890 -0.26708 -0.24540 0.20946 R19 R7 R12 A27 A29 1 0.20662 0.15900 -0.14806 -0.13624 -0.13599 RFO step: Lambda0=4.294251184D-06 Lambda=-9.96740508D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06790177 RMS(Int)= 0.00338037 Iteration 2 RMS(Cart)= 0.00685077 RMS(Int)= 0.00035573 Iteration 3 RMS(Cart)= 0.00004296 RMS(Int)= 0.00035521 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58925 -0.00078 0.00000 -0.00630 -0.00630 2.58294 R2 2.05049 -0.00009 0.00000 -0.00131 -0.00072 2.04976 R3 3.95678 0.00016 0.00000 0.01547 0.01530 3.97208 R4 2.04725 -0.00017 0.00000 -0.00138 -0.00138 2.04586 R5 2.75784 0.00025 0.00000 0.00259 0.00246 2.76030 R6 2.75576 0.00019 0.00000 0.00398 0.00395 2.75971 R7 2.60071 -0.00026 0.00000 -0.00534 -0.00534 2.59537 R8 2.75806 0.00011 0.00000 0.00308 0.00298 2.76104 R9 2.04674 0.00003 0.00000 -0.00077 -0.00077 2.04597 R10 2.04823 -0.00005 0.00000 -0.00035 -0.00035 2.04788 R11 2.06033 0.00001 0.00000 0.00017 0.00017 2.06050 R12 4.07247 -0.00009 0.00000 -0.00465 -0.00478 4.06769 R13 2.55896 -0.00014 0.00000 -0.00179 -0.00168 2.55727 R14 2.55983 -0.00011 0.00000 -0.00170 -0.00166 2.55816 R15 2.05927 0.00000 0.00000 -0.00022 -0.00022 2.05906 R16 2.73648 0.00012 0.00000 0.00171 0.00184 2.73832 R17 2.06010 0.00000 0.00000 -0.00008 -0.00008 2.06002 R18 2.05571 0.00000 0.00000 -0.00003 -0.00003 2.05567 R19 2.74778 -0.00047 0.00000 -0.00597 -0.00597 2.74181 R20 2.69609 -0.00009 0.00000 -0.00231 -0.00231 2.69378 A1 2.16390 0.00001 0.00000 -0.00052 -0.00088 2.16303 A2 1.68551 0.00073 0.00000 0.02759 0.02771 1.71322 A3 2.13440 0.00009 0.00000 0.00302 0.00298 2.13738 A4 1.97361 -0.00002 0.00000 0.00287 0.00263 1.97625 A5 1.79163 -0.00123 0.00000 -0.05597 -0.05593 1.73570 A6 2.10546 0.00046 0.00000 0.00862 0.00881 2.11427 A7 2.10993 -0.00046 0.00000 -0.00931 -0.00908 2.10085 A8 2.06251 -0.00002 0.00000 -0.00101 -0.00157 2.06094 A9 2.11923 0.00037 0.00000 0.00443 0.00473 2.12395 A10 2.05236 -0.00012 0.00000 -0.00071 -0.00130 2.05106 A11 2.10458 -0.00025 0.00000 -0.00370 -0.00341 2.10117 A12 2.11623 0.00003 0.00000 0.00256 0.00248 2.11871 A13 2.14050 0.00005 0.00000 0.00389 0.00381 2.14432 A14 1.96100 0.00001 0.00000 0.00131 0.00123 1.96222 A15 2.04266 -0.00003 0.00000 -0.00180 -0.00167 2.04099 A16 2.12207 0.00004 0.00000 0.00209 0.00182 2.12390 A17 2.11842 -0.00002 0.00000 -0.00032 -0.00019 2.11823 A18 2.12056 0.00010 0.00000 0.00295 0.00252 2.12309 A19 2.04414 -0.00004 0.00000 -0.00188 -0.00169 2.04245 A20 2.11846 -0.00006 0.00000 -0.00102 -0.00082 2.11764 A21 2.10902 0.00002 0.00000 -0.00019 -0.00039 2.10863 A22 2.12021 0.00000 0.00000 0.00089 0.00097 2.12117 A23 2.05389 -0.00002 0.00000 -0.00059 -0.00051 2.05338 A24 2.09845 0.00000 0.00000 -0.00024 -0.00035 2.09810 A25 2.12676 0.00001 0.00000 0.00088 0.00093 2.12769 A26 2.05792 -0.00001 0.00000 -0.00059 -0.00054 2.05738 A27 2.27465 0.00020 0.00000 0.00456 0.00456 2.27921 A28 2.10883 0.00036 0.00000 0.01057 0.01015 2.11898 A29 1.92075 0.00071 0.00000 0.07921 0.08028 2.00103 D1 -0.35554 -0.00042 0.00000 -0.02312 -0.02309 -0.37862 D2 2.89833 -0.00016 0.00000 -0.00501 -0.00493 2.89340 D3 1.04708 -0.00006 0.00000 -0.01575 -0.01581 1.03127 D4 -1.98223 0.00020 0.00000 0.00237 0.00234 -1.97989 D5 2.95805 -0.00102 0.00000 -0.06406 -0.06409 2.89397 D6 -0.07126 -0.00077 0.00000 -0.04595 -0.04593 -0.11720 D7 -0.82880 0.00102 0.00000 0.16478 0.16446 -0.66433 D8 -3.01467 0.00103 0.00000 0.16850 0.16869 -2.84598 D9 0.02199 -0.00013 0.00000 -0.05261 -0.05250 -0.03051 D10 -2.99322 -0.00014 0.00000 -0.05249 -0.05237 -3.04559 D11 3.05430 -0.00040 0.00000 -0.07079 -0.07075 2.98355 D12 0.03908 -0.00042 0.00000 -0.07068 -0.07062 -0.03153 D13 -0.11478 -0.00005 0.00000 0.01686 0.01697 -0.09781 D14 3.03522 0.00002 0.00000 0.02037 0.02052 3.05574 D15 3.13639 0.00017 0.00000 0.03392 0.03390 -3.11289 D16 0.00321 0.00024 0.00000 0.03743 0.03745 0.04066 D17 -3.07956 0.00026 0.00000 0.02146 0.02151 -3.05805 D18 0.47207 0.00000 0.00000 -0.00210 -0.00207 0.47000 D19 -0.06809 0.00028 0.00000 0.02157 0.02155 -0.04654 D20 -2.79964 0.00002 0.00000 -0.00199 -0.00204 -2.80168 D21 -0.05497 0.00035 0.00000 0.06094 0.06099 0.00603 D22 3.08024 0.00044 0.00000 0.06918 0.06918 -3.13376 D23 -3.07130 0.00029 0.00000 0.06044 0.06051 -3.01079 D24 0.06391 0.00039 0.00000 0.06867 0.06870 0.13261 D25 -0.03222 0.00003 0.00000 0.00966 0.00968 -0.02254 D26 3.12085 -0.00003 0.00000 0.00490 0.00487 3.12572 D27 3.11814 0.00010 0.00000 0.01333 0.01339 3.13153 D28 -0.01198 0.00003 0.00000 0.00856 0.00859 -0.00339 D29 0.02761 -0.00009 0.00000 -0.01472 -0.01475 0.01286 D30 -3.12744 -0.00001 0.00000 -0.00566 -0.00569 -3.13313 D31 -3.10733 -0.00019 0.00000 -0.02331 -0.02329 -3.13062 D32 0.02081 -0.00011 0.00000 -0.01425 -0.01423 0.00657 D33 0.01717 -0.00010 0.00000 -0.02198 -0.02202 -0.00485 D34 -3.13545 -0.00004 0.00000 -0.01739 -0.01740 3.13034 D35 -3.11146 -0.00018 0.00000 -0.03072 -0.03075 3.14098 D36 0.01910 -0.00012 0.00000 -0.02613 -0.02612 -0.00702 D37 1.91879 -0.00060 0.00000 -0.16804 -0.16612 1.75267 D38 2.45305 -0.00034 0.00000 -0.12809 -0.13002 2.32303 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.248177 0.001800 NO RMS Displacement 0.069275 0.001200 NO Predicted change in Energy=-5.727701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047110 1.193713 -0.014889 2 6 0 -0.127979 0.204007 0.194679 3 6 0 -0.350126 -1.150974 -0.303605 4 6 0 -1.501077 -1.495377 -0.969153 5 1 0 1.156044 1.449419 1.445561 6 1 0 -1.791306 1.171762 -0.803710 7 6 0 1.023520 0.437370 1.062028 8 6 0 0.622596 -2.175358 0.069500 9 1 0 -1.694759 -2.517485 -1.269115 10 6 0 1.689012 -1.890296 0.853120 11 6 0 1.896123 -0.551145 1.366484 12 1 0 0.453205 -3.181558 -0.312745 13 1 0 2.417919 -2.654278 1.124012 14 1 0 2.762999 -0.377793 2.000375 15 16 0 -2.923119 -1.138549 0.847086 16 8 0 -2.683715 0.289113 0.944979 17 8 0 -2.638298 -2.191780 1.764473 18 1 0 -2.092374 -0.780878 -1.529731 19 1 0 -1.022541 2.132949 0.522982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366835 0.000000 3 C 2.463067 1.460688 0.000000 4 C 2.889275 2.475441 1.373410 0.000000 5 H 2.655595 2.182768 3.477093 4.643594 0.000000 6 H 1.084689 2.167945 2.778886 2.687980 3.717955 7 C 2.453429 1.460378 2.504934 3.772904 1.090369 8 C 3.761074 2.498082 1.461082 2.459911 3.913710 9 H 3.970582 3.464680 2.146532 1.082679 5.588638 10 C 4.213183 2.849755 2.458189 3.695039 3.433473 11 C 3.689897 2.457717 2.862626 4.229391 2.134532 12 H 4.634939 3.472363 2.183734 2.663324 5.003157 13 H 5.301938 3.938915 3.458336 4.591614 4.305352 14 H 4.587794 3.457859 3.949390 5.315020 2.495762 15 S 3.114780 3.168737 2.818605 2.334149 4.867784 16 O 2.101933 2.664954 3.013047 2.871748 4.042356 17 O 4.142411 3.808641 3.255143 3.041538 5.268498 18 H 2.699321 2.793284 2.162356 1.083692 4.937490 19 H 1.082623 2.151475 3.452469 3.952242 2.462640 6 7 8 9 10 6 H 0.000000 7 C 3.455945 0.000000 8 C 4.218132 2.823509 0.000000 9 H 3.719740 4.642676 2.697977 0.000000 10 C 4.922794 2.429928 1.353722 4.043162 0.000000 11 C 4.612514 1.353251 2.437644 4.869016 1.449056 12 H 4.922425 3.913042 1.089607 2.443233 2.133968 13 H 6.006019 3.392119 2.136479 4.760241 1.090117 14 H 5.568277 2.137936 3.397182 5.927854 2.181125 15 S 3.056741 4.255077 3.775144 2.808672 4.672998 16 O 2.152528 3.712045 4.215659 3.709075 4.886615 17 O 4.315828 4.562321 3.675137 3.193588 4.432501 18 H 2.104888 4.232037 3.445748 1.800506 4.605178 19 H 1.809694 2.711444 4.633966 5.028919 4.862922 11 12 13 14 15 11 C 0.000000 12 H 3.438154 0.000000 13 H 2.180420 2.490461 0.000000 14 H 1.087816 4.306597 2.463630 0.000000 15 S 4.882613 4.113229 5.558850 5.851561 0.000000 16 O 4.675320 4.844347 5.892561 5.587962 1.450902 17 O 4.838497 3.853814 5.117560 5.702649 1.425489 18 H 4.934465 3.704631 5.558302 6.016542 2.543093 19 H 4.053943 5.578553 5.925837 4.776697 3.797360 16 17 18 19 16 O 0.000000 17 O 2.613133 0.000000 18 H 2.760209 3.624976 0.000000 19 H 2.517402 4.780717 3.721366 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 0.140661 2.015688 0.531022 2 6 0 -0.755765 0.998862 0.355743 3 6 0 -0.495211 -0.337412 0.884979 4 6 0 0.670502 -0.636822 1.546586 5 1 0 -2.082635 2.180859 -0.911844 6 1 0 0.893023 2.031658 1.312204 7 6 0 -1.921298 1.182248 -0.504842 8 6 0 -1.445988 -1.394290 0.547648 9 1 0 0.892387 -1.646076 1.869647 10 6 0 -2.526909 -1.155064 -0.231419 11 6 0 -2.772192 0.165382 -0.775498 12 1 0 -1.247955 -2.386185 0.952827 13 1 0 -3.239374 -1.943180 -0.475597 14 1 0 -3.649385 0.301587 -1.404246 15 16 0 2.065053 -0.290763 -0.292903 16 8 0 1.789454 1.127723 -0.423506 17 8 0 1.797204 -1.373227 -1.180905 18 1 0 1.249526 0.105707 2.083028 19 1 0 0.087498 2.940319 -0.029607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6559993 0.8091034 0.6895944 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 341.0080176197 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.005495 -0.000197 0.016938 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537905533173E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-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 -0.001415039 0.000685186 -0.000707419 2 6 0.000838628 -0.000594597 0.000872278 3 6 0.000199432 -0.000166402 0.000178299 4 6 -0.000005111 0.000230433 -0.000366601 5 1 -0.000013082 -0.000012348 0.000009056 6 1 0.000024474 0.000061480 -0.000272618 7 6 -0.000100529 -0.000057637 -0.000243083 8 6 -0.000064081 -0.000086399 -0.000041878 9 1 -0.000031396 0.000049949 0.000159808 10 6 0.000135446 0.000174524 0.000072638 11 6 0.000084617 -0.000223092 -0.000022902 12 1 -0.000059871 0.000005532 0.000022826 13 1 -0.000014064 0.000012274 0.000013300 14 1 -0.000013152 -0.000006842 0.000000692 15 16 -0.000072423 -0.000412239 -0.000253442 16 8 0.000018732 -0.000146402 0.000626433 17 8 -0.000039542 0.000076036 -0.000006628 18 1 0.000033600 0.000034365 -0.000006705 19 1 0.000493361 0.000376179 -0.000034052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415039 RMS 0.000336039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228921 RMS 0.000224127 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07218 0.00493 0.00789 0.00892 0.01114 Eigenvalues --- 0.01520 0.01661 0.01935 0.02238 0.02275 Eigenvalues --- 0.02446 0.02719 0.02789 0.03037 0.03198 Eigenvalues --- 0.03722 0.06298 0.07860 0.08001 0.08541 Eigenvalues --- 0.09571 0.10286 0.10808 0.10943 0.11159 Eigenvalues --- 0.11264 0.13816 0.14848 0.15030 0.16502 Eigenvalues --- 0.19412 0.22170 0.24561 0.26265 0.26377 Eigenvalues --- 0.26800 0.27138 0.27492 0.27997 0.28067 Eigenvalues --- 0.29729 0.40630 0.41545 0.43183 0.46060 Eigenvalues --- 0.49326 0.58470 0.63708 0.66312 0.70488 Eigenvalues --- 0.83303 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.65028 -0.28698 0.24977 0.23618 -0.22580 R19 R12 R7 D19 A27 1 -0.20613 0.15956 -0.15935 0.15124 0.14748 RFO step: Lambda0=1.309625720D-06 Lambda=-5.80363568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01195570 RMS(Int)= 0.00009545 Iteration 2 RMS(Cart)= 0.00018865 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58294 0.00123 0.00000 0.00302 0.00302 2.58597 R2 2.04976 0.00004 0.00000 -0.00023 -0.00022 2.04954 R3 3.97208 0.00009 0.00000 0.00363 0.00362 3.97570 R4 2.04586 0.00032 0.00000 0.00113 0.00113 2.04699 R5 2.76030 -0.00017 0.00000 -0.00052 -0.00052 2.75978 R6 2.75971 -0.00016 0.00000 -0.00135 -0.00135 2.75837 R7 2.59537 0.00003 0.00000 0.00154 0.00154 2.59691 R8 2.76104 -0.00003 0.00000 -0.00093 -0.00093 2.76011 R9 2.04597 -0.00009 0.00000 -0.00002 -0.00002 2.04595 R10 2.04788 0.00001 0.00000 0.00010 0.00010 2.04799 R11 2.06050 -0.00001 0.00000 0.00000 0.00000 2.06050 R12 4.06769 0.00042 0.00000 0.01078 0.01078 4.07846 R13 2.55727 0.00017 0.00000 0.00061 0.00061 2.55789 R14 2.55816 0.00011 0.00000 0.00057 0.00057 2.55873 R15 2.05906 0.00000 0.00000 -0.00003 -0.00003 2.05903 R16 2.73832 -0.00011 0.00000 -0.00078 -0.00078 2.73754 R17 2.06002 -0.00001 0.00000 -0.00001 -0.00001 2.06001 R18 2.05567 -0.00001 0.00000 0.00000 0.00000 2.05568 R19 2.74181 0.00037 0.00000 0.00187 0.00187 2.74368 R20 2.69378 -0.00007 0.00000 0.00076 0.00076 2.69454 A1 2.16303 0.00013 0.00000 0.00089 0.00087 2.16390 A2 1.71322 -0.00072 0.00000 -0.00869 -0.00868 1.70454 A3 2.13738 -0.00026 0.00000 -0.00411 -0.00410 2.13328 A4 1.97625 0.00014 0.00000 0.00230 0.00228 1.97852 A5 1.73570 0.00068 0.00000 0.01416 0.01416 1.74986 A6 2.11427 -0.00047 0.00000 -0.00190 -0.00190 2.11237 A7 2.10085 0.00051 0.00000 0.00247 0.00247 2.10332 A8 2.06094 -0.00004 0.00000 -0.00007 -0.00008 2.06086 A9 2.12395 -0.00047 0.00000 -0.00211 -0.00210 2.12185 A10 2.05106 0.00016 0.00000 0.00100 0.00099 2.05205 A11 2.10117 0.00032 0.00000 0.00128 0.00128 2.10245 A12 2.11871 0.00001 0.00000 -0.00076 -0.00076 2.11796 A13 2.14432 -0.00004 0.00000 -0.00104 -0.00104 2.14327 A14 1.96222 0.00006 0.00000 0.00059 0.00058 1.96281 A15 2.04099 0.00000 0.00000 0.00042 0.00042 2.04142 A16 2.12390 0.00000 0.00000 -0.00015 -0.00016 2.12374 A17 2.11823 0.00000 0.00000 -0.00025 -0.00025 2.11798 A18 2.12309 -0.00011 0.00000 -0.00079 -0.00080 2.12229 A19 2.04245 0.00001 0.00000 0.00024 0.00024 2.04269 A20 2.11764 0.00010 0.00000 0.00055 0.00056 2.11820 A21 2.10863 -0.00002 0.00000 0.00004 0.00003 2.10866 A22 2.12117 0.00002 0.00000 -0.00023 -0.00022 2.12095 A23 2.05338 0.00000 0.00000 0.00019 0.00019 2.05356 A24 2.09810 0.00002 0.00000 0.00020 0.00020 2.09830 A25 2.12769 -0.00001 0.00000 -0.00038 -0.00038 2.12731 A26 2.05738 -0.00001 0.00000 0.00017 0.00017 2.05755 A27 2.27921 -0.00008 0.00000 -0.00243 -0.00243 2.27678 A28 2.11898 -0.00008 0.00000 -0.00234 -0.00234 2.11663 A29 2.00103 -0.00010 0.00000 -0.01375 -0.01373 1.98730 D1 -0.37862 0.00015 0.00000 0.00495 0.00496 -0.37367 D2 2.89340 0.00015 0.00000 0.00044 0.00044 2.89384 D3 1.03127 -0.00011 0.00000 0.00401 0.00400 1.03527 D4 -1.97989 -0.00012 0.00000 -0.00051 -0.00051 -1.98041 D5 2.89397 0.00013 0.00000 0.01393 0.01393 2.90790 D6 -0.11720 0.00012 0.00000 0.00942 0.00942 -0.10778 D7 -0.66433 -0.00034 0.00000 -0.02886 -0.02889 -0.69323 D8 -2.84598 -0.00004 0.00000 -0.02603 -0.02600 -2.87198 D9 -0.03051 0.00011 0.00000 0.00749 0.00750 -0.02301 D10 -3.04559 0.00005 0.00000 0.00585 0.00586 -3.03973 D11 2.98355 0.00016 0.00000 0.01209 0.01209 2.99564 D12 -0.03153 0.00010 0.00000 0.01045 0.01046 -0.02108 D13 -0.09781 -0.00004 0.00000 -0.00059 -0.00058 -0.09839 D14 3.05574 -0.00008 0.00000 -0.00204 -0.00203 3.05371 D15 -3.11289 -0.00001 0.00000 -0.00482 -0.00482 -3.11771 D16 0.04066 -0.00005 0.00000 -0.00627 -0.00627 0.03439 D17 -3.05805 0.00009 0.00000 -0.00240 -0.00240 -3.06045 D18 0.47000 0.00000 0.00000 0.00135 0.00135 0.47135 D19 -0.04654 0.00014 0.00000 -0.00074 -0.00075 -0.04729 D20 -2.80168 0.00005 0.00000 0.00301 0.00301 -2.79867 D21 0.00603 -0.00008 0.00000 -0.00851 -0.00851 -0.00248 D22 -3.13376 -0.00006 0.00000 -0.00891 -0.00891 3.14052 D23 -3.01079 -0.00008 0.00000 -0.00987 -0.00987 -3.02066 D24 0.13261 -0.00006 0.00000 -0.01027 -0.01027 0.12234 D25 -0.02254 -0.00001 0.00000 -0.00055 -0.00055 -0.02309 D26 3.12572 0.00003 0.00000 0.00061 0.00060 3.12633 D27 3.13153 -0.00006 0.00000 -0.00207 -0.00207 3.12947 D28 -0.00339 -0.00002 0.00000 -0.00092 -0.00092 -0.00431 D29 0.01286 0.00002 0.00000 0.00180 0.00180 0.01465 D30 -3.13313 0.00001 0.00000 0.00080 0.00080 -3.13233 D31 -3.13062 -0.00001 0.00000 0.00221 0.00221 -3.12841 D32 0.00657 -0.00001 0.00000 0.00122 0.00122 0.00779 D33 -0.00485 0.00003 0.00000 0.00293 0.00293 -0.00192 D34 3.13034 -0.00001 0.00000 0.00182 0.00182 3.13216 D35 3.14098 0.00003 0.00000 0.00389 0.00389 -3.13832 D36 -0.00702 0.00000 0.00000 0.00278 0.00278 -0.00424 D37 1.75267 0.00007 0.00000 0.02327 0.02331 1.77598 D38 2.32303 0.00001 0.00000 0.01652 0.01647 2.33950 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.044691 0.001800 NO RMS Displacement 0.011889 0.001200 NO Predicted change in Energy=-2.848425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050458 1.195097 -0.013303 2 6 0 -0.128607 0.205933 0.197306 3 6 0 -0.351938 -1.149321 -0.298889 4 6 0 -1.502048 -1.489550 -0.969697 5 1 0 1.163821 1.454308 1.435882 6 1 0 -1.798758 1.169298 -0.797955 7 6 0 1.027277 0.440995 1.057133 8 6 0 0.616032 -2.175745 0.079008 9 1 0 -1.697333 -2.511031 -1.270721 10 6 0 1.685838 -1.889566 0.858106 11 6 0 1.899081 -0.548398 1.362457 12 1 0 0.440416 -3.183912 -0.295116 13 1 0 2.412150 -2.654808 1.132373 14 1 0 2.769220 -0.373684 1.991489 15 16 0 -2.919648 -1.146933 0.839131 16 8 0 -2.673325 0.278571 0.962640 17 8 0 -2.641196 -2.215430 1.741315 18 1 0 -2.086054 -0.772528 -1.534786 19 1 0 -1.015455 2.139565 0.515961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368435 0.000000 3 C 2.462882 1.460410 0.000000 4 C 2.885473 2.474449 1.374224 0.000000 5 H 2.659014 2.182403 3.476470 4.643271 0.000000 6 H 1.084572 2.169798 2.778192 2.680859 3.721308 7 C 2.455908 1.459665 2.504023 3.772602 1.090367 8 C 3.761421 2.498173 1.460588 2.461079 3.913882 9 H 3.966729 3.463798 2.146812 1.082671 5.588902 10 C 4.214477 2.849558 2.457464 3.696416 3.433340 11 C 3.692191 2.457257 2.861515 4.229940 2.134674 12 H 4.634420 3.472364 2.183438 2.664412 5.003275 13 H 5.303206 3.938734 3.457626 4.593198 4.305262 14 H 4.590229 3.457231 3.948299 5.315779 2.495508 15 S 3.115385 3.167349 2.808599 2.323539 4.878246 16 O 2.103849 2.658308 3.003192 2.869157 4.041040 17 O 4.152207 3.815766 3.246494 3.028885 5.295132 18 H 2.694238 2.790901 2.162538 1.083747 4.934101 19 H 1.083219 2.151041 3.452681 3.951509 2.462738 6 7 8 9 10 6 H 0.000000 7 C 3.458070 0.000000 8 C 4.217770 2.823682 0.000000 9 H 3.711957 4.642936 2.699230 0.000000 10 C 4.923575 2.429985 1.354023 4.045240 0.000000 11 C 4.614312 1.353575 2.437563 4.870293 1.448645 12 H 4.921096 3.913174 1.089592 2.444288 2.134556 13 H 6.006804 3.392275 2.136614 4.762707 1.090113 14 H 5.570297 2.138010 3.397238 5.929617 2.180865 15 S 3.049815 4.259960 3.759957 2.793975 4.665016 16 O 2.158230 3.705369 4.198135 3.704368 4.869707 17 O 4.314392 4.580654 3.657099 3.170272 4.428259 18 H 2.096699 4.228889 3.445956 1.800896 4.604441 19 H 1.811451 2.711229 4.634067 5.028443 4.862915 11 12 13 14 15 11 C 0.000000 12 H 3.438195 0.000000 13 H 2.180169 2.491066 0.000000 14 H 1.087817 4.306886 2.463555 0.000000 15 S 4.883879 4.089723 5.548671 5.855686 0.000000 16 O 4.663757 4.823496 5.873293 5.577209 1.451892 17 O 4.851459 3.818553 5.108833 5.720771 1.425888 18 H 4.932094 3.706023 5.557927 6.013931 2.543725 19 H 4.054162 5.578245 5.925745 4.776753 3.812015 16 17 18 19 16 O 0.000000 17 O 2.612930 0.000000 18 H 2.772513 3.622566 0.000000 19 H 2.532065 4.807339 3.719143 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 0.131771 2.022153 0.524340 2 6 0 -0.760756 0.999258 0.352024 3 6 0 -0.488503 -0.334520 0.880903 4 6 0 0.679942 -0.620376 1.545369 5 1 0 -2.107184 2.172788 -0.902105 6 1 0 0.890060 2.040907 1.299546 7 6 0 -1.933949 1.174784 -0.498523 8 6 0 -1.427988 -1.400578 0.542960 9 1 0 0.911191 -1.626783 1.870708 10 6 0 -2.515787 -1.169112 -0.229370 11 6 0 -2.777611 0.150690 -0.766162 12 1 0 -1.215924 -2.392338 0.941271 13 1 0 -3.220768 -1.963848 -0.473793 14 1 0 -3.660486 0.281078 -1.388157 15 16 0 2.063720 -0.282106 -0.290268 16 8 0 1.770821 1.131140 -0.448179 17 8 0 1.808272 -1.382634 -1.160177 18 1 0 1.247788 0.129519 2.083622 19 1 0 0.060360 2.950517 -0.029199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575868 0.8116481 0.6895455 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 341.1124979718 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002592 -0.000735 -0.002718 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540716693217E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 -0.000026984 -0.000040419 -0.000036582 2 6 0.000018977 -0.000005495 -0.000040010 3 6 0.000198715 0.000091894 0.000120190 4 6 -0.000128871 -0.000041302 -0.000068520 5 1 0.000000977 0.000003419 -0.000002568 6 1 0.000025673 0.000047786 -0.000043826 7 6 -0.000022416 0.000000844 -0.000013679 8 6 -0.000032467 0.000028178 -0.000031889 9 1 0.000021939 -0.000042492 -0.000031405 10 6 0.000011583 0.000013392 0.000011640 11 6 -0.000002530 -0.000015725 0.000000067 12 1 -0.000001064 -0.000004921 0.000004639 13 1 0.000000210 -0.000003309 0.000002109 14 1 0.000005855 0.000001979 -0.000004727 15 16 -0.000147436 0.000000751 0.000020103 16 8 0.000092466 0.000015045 0.000041454 17 8 -0.000023926 -0.000058232 0.000094896 18 1 0.000025241 0.000023528 -0.000071271 19 1 -0.000015942 -0.000014920 0.000049382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198715 RMS 0.000052717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397059 RMS 0.000091826 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07801 0.00358 0.00716 0.00886 0.01105 Eigenvalues --- 0.01600 0.01668 0.01948 0.02253 0.02276 Eigenvalues --- 0.02483 0.02719 0.02811 0.03038 0.03178 Eigenvalues --- 0.03688 0.06285 0.07768 0.07931 0.08522 Eigenvalues --- 0.09569 0.10286 0.10808 0.10943 0.11159 Eigenvalues --- 0.11264 0.13830 0.14848 0.15034 0.16502 Eigenvalues --- 0.19402 0.22582 0.24718 0.26265 0.26377 Eigenvalues --- 0.26803 0.27139 0.27495 0.28018 0.28069 Eigenvalues --- 0.29740 0.40644 0.41573 0.43214 0.46055 Eigenvalues --- 0.49419 0.58800 0.63708 0.66332 0.70505 Eigenvalues --- 0.83918 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.65730 -0.26813 0.24386 0.23374 -0.20833 R19 R7 R12 D19 A27 1 -0.20360 -0.15482 0.15204 0.14934 0.14046 RFO step: Lambda0=5.286647196D-07 Lambda=-4.24597900D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00419358 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58597 0.00001 0.00000 0.00037 0.00037 2.58634 R2 2.04954 0.00000 0.00000 -0.00011 -0.00011 2.04943 R3 3.97570 0.00011 0.00000 -0.00670 -0.00670 3.96900 R4 2.04699 0.00001 0.00000 0.00017 0.00017 2.04716 R5 2.75978 -0.00002 0.00000 -0.00051 -0.00051 2.75926 R6 2.75837 -0.00001 0.00000 -0.00015 -0.00015 2.75822 R7 2.59691 0.00017 0.00000 0.00053 0.00053 2.59744 R8 2.76011 -0.00003 0.00000 -0.00013 -0.00013 2.75998 R9 2.04595 0.00004 0.00000 0.00015 0.00015 2.04610 R10 2.04799 0.00004 0.00000 -0.00002 -0.00002 2.04796 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 4.07846 0.00005 0.00000 0.00303 0.00303 4.08149 R13 2.55789 0.00000 0.00000 0.00009 0.00009 2.55798 R14 2.55873 0.00000 0.00000 0.00009 0.00009 2.55882 R15 2.05903 0.00000 0.00000 0.00003 0.00003 2.05906 R16 2.73754 -0.00003 0.00000 -0.00015 -0.00015 2.73740 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 R19 2.74368 0.00008 0.00000 0.00013 0.00013 2.74381 R20 2.69454 0.00010 0.00000 0.00008 0.00008 2.69462 A1 2.16390 -0.00003 0.00000 0.00049 0.00049 2.16439 A2 1.70454 0.00037 0.00000 -0.00045 -0.00046 1.70409 A3 2.13328 -0.00006 0.00000 -0.00059 -0.00059 2.13269 A4 1.97852 0.00007 0.00000 0.00005 0.00005 1.97857 A5 1.74986 -0.00030 0.00000 -0.00344 -0.00344 1.74642 A6 2.11237 0.00015 0.00000 0.00001 0.00001 2.11238 A7 2.10332 -0.00013 0.00000 -0.00024 -0.00024 2.10308 A8 2.06086 -0.00001 0.00000 0.00010 0.00010 2.06096 A9 2.12185 0.00007 0.00000 0.00033 0.00033 2.12218 A10 2.05205 0.00000 0.00000 0.00002 0.00002 2.05207 A11 2.10245 -0.00007 0.00000 -0.00036 -0.00036 2.10208 A12 2.11796 -0.00002 0.00000 -0.00033 -0.00033 2.11763 A13 2.14327 -0.00002 0.00000 -0.00040 -0.00040 2.14287 A14 1.96281 0.00001 0.00000 0.00029 0.00029 1.96310 A15 2.04142 -0.00001 0.00000 0.00004 0.00004 2.04146 A16 2.12374 0.00002 0.00000 0.00001 0.00001 2.12375 A17 2.11798 -0.00001 0.00000 -0.00006 -0.00006 2.11792 A18 2.12229 0.00002 0.00000 0.00004 0.00004 2.12233 A19 2.04269 -0.00001 0.00000 0.00006 0.00006 2.04276 A20 2.11820 -0.00001 0.00000 -0.00010 -0.00010 2.11810 A21 2.10866 -0.00001 0.00000 -0.00008 -0.00008 2.10859 A22 2.12095 0.00000 0.00000 -0.00001 -0.00001 2.12094 A23 2.05356 0.00001 0.00000 0.00009 0.00009 2.05365 A24 2.09830 -0.00001 0.00000 -0.00008 -0.00008 2.09822 A25 2.12731 0.00001 0.00000 0.00000 0.00000 2.12731 A26 2.05755 0.00001 0.00000 0.00008 0.00008 2.05763 A27 2.27678 -0.00004 0.00000 0.00029 0.00029 2.27707 A28 2.11663 0.00040 0.00000 0.00266 0.00266 2.11929 A29 1.98730 0.00028 0.00000 -0.00154 -0.00154 1.98576 D1 -0.37367 0.00000 0.00000 -0.00516 -0.00516 -0.37883 D2 2.89384 -0.00003 0.00000 -0.00397 -0.00397 2.88987 D3 1.03527 0.00022 0.00000 0.00005 0.00005 1.03532 D4 -1.98041 0.00019 0.00000 0.00123 0.00123 -1.97917 D5 2.90790 0.00009 0.00000 -0.00470 -0.00470 2.90320 D6 -0.10778 0.00006 0.00000 -0.00351 -0.00351 -0.11129 D7 -0.69323 -0.00005 0.00000 -0.00890 -0.00890 -0.70213 D8 -2.87198 -0.00002 0.00000 -0.00714 -0.00715 -2.87913 D9 -0.02301 0.00006 0.00000 0.00344 0.00344 -0.01957 D10 -3.03973 0.00002 0.00000 0.00362 0.00362 -3.03611 D11 2.99564 0.00008 0.00000 0.00226 0.00226 2.99790 D12 -0.02108 0.00004 0.00000 0.00244 0.00244 -0.01864 D13 -0.09839 0.00001 0.00000 -0.00254 -0.00254 -0.10093 D14 3.05371 0.00000 0.00000 -0.00204 -0.00204 3.05167 D15 -3.11771 -0.00003 0.00000 -0.00138 -0.00138 -3.11909 D16 0.03439 -0.00004 0.00000 -0.00088 -0.00088 0.03350 D17 -3.06045 -0.00005 0.00000 0.00020 0.00020 -3.06025 D18 0.47135 0.00003 0.00000 0.00153 0.00153 0.47288 D19 -0.04729 0.00000 0.00000 0.00004 0.00004 -0.04725 D20 -2.79867 0.00009 0.00000 0.00137 0.00137 -2.79730 D21 -0.00248 -0.00001 0.00000 -0.00233 -0.00233 -0.00481 D22 3.14052 0.00000 0.00000 -0.00241 -0.00241 3.13811 D23 -3.02066 -0.00007 0.00000 -0.00221 -0.00221 -3.02286 D24 0.12234 -0.00005 0.00000 -0.00228 -0.00228 0.12006 D25 -0.02309 0.00001 0.00000 -0.00092 -0.00092 -0.02401 D26 3.12633 0.00001 0.00000 -0.00107 -0.00107 3.12526 D27 3.12947 0.00000 0.00000 -0.00040 -0.00040 3.12906 D28 -0.00431 0.00000 0.00000 -0.00055 -0.00055 -0.00486 D29 0.01465 -0.00002 0.00000 0.00057 0.00057 0.01522 D30 -3.13233 0.00000 0.00000 0.00030 0.00030 -3.13204 D31 -3.12841 -0.00003 0.00000 0.00065 0.00065 -3.12775 D32 0.00779 -0.00001 0.00000 0.00038 0.00038 0.00817 D33 -0.00192 0.00002 0.00000 0.00111 0.00111 -0.00081 D34 3.13216 0.00002 0.00000 0.00126 0.00126 3.13341 D35 -3.13832 0.00000 0.00000 0.00138 0.00138 -3.13695 D36 -0.00424 0.00000 0.00000 0.00152 0.00152 -0.00272 D37 1.77598 0.00003 0.00000 0.01196 0.01197 1.78795 D38 2.33950 0.00008 0.00000 0.01104 0.01103 2.35053 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.025467 0.001800 NO RMS Displacement 0.004194 0.001200 NO Predicted change in Energy=-1.858571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051345 1.194629 -0.011510 2 6 0 -0.128030 0.206097 0.196937 3 6 0 -0.351370 -1.149112 -0.298579 4 6 0 -1.501146 -1.489837 -0.970282 5 1 0 1.166049 1.455770 1.432403 6 1 0 -1.798712 1.170793 -0.797032 7 6 0 1.028773 0.441988 1.055161 8 6 0 0.615786 -2.175655 0.080813 9 1 0 -1.695999 -2.511729 -1.270477 10 6 0 1.686469 -1.888937 0.858588 11 6 0 1.900972 -0.547127 1.360470 12 1 0 0.438914 -3.184490 -0.290959 13 1 0 2.412321 -2.654303 1.133725 14 1 0 2.772356 -0.371562 1.987532 15 16 0 -2.922173 -1.146012 0.837576 16 8 0 -2.667777 0.277617 0.967010 17 8 0 -2.654673 -2.219463 1.737260 18 1 0 -2.083595 -0.773173 -1.537405 19 1 0 -1.017806 2.137368 0.521101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368632 0.000000 3 C 2.462823 1.460140 0.000000 4 C 2.885814 2.474679 1.374505 0.000000 5 H 2.658931 2.182361 3.476243 4.643643 0.000000 6 H 1.084514 2.170205 2.779427 2.682818 3.720403 7 C 2.455839 1.459585 2.503799 3.772911 1.090371 8 C 3.761205 2.497897 1.460520 2.461005 3.913672 9 H 3.967073 3.463872 2.146937 1.082750 5.589090 10 C 4.214389 2.849449 2.457471 3.696611 3.433244 11 C 3.692183 2.457235 2.861446 4.230308 2.134685 12 H 4.634182 3.472110 2.183430 2.664050 5.003070 13 H 5.303095 3.938635 3.457612 4.593261 4.305241 14 H 4.590186 3.457190 3.948234 5.316204 2.495502 15 S 3.114409 3.169518 2.810673 2.325055 4.882279 16 O 2.100302 2.654890 3.000503 2.870196 4.037680 17 O 4.157509 3.826207 3.255072 3.032121 5.310197 18 H 2.695577 2.791262 2.162550 1.083735 4.934382 19 H 1.083308 2.150952 3.452096 3.951513 2.462575 6 7 8 9 10 6 H 0.000000 7 C 3.457810 0.000000 8 C 4.218901 2.823467 0.000000 9 H 3.714252 4.642997 2.698755 0.000000 10 C 4.924379 2.429901 1.354069 4.044982 0.000000 11 C 4.614512 1.353622 2.437483 4.870291 1.448568 12 H 4.922557 3.912967 1.089608 2.443341 2.134551 13 H 6.007660 3.392255 2.136648 4.762227 1.090113 14 H 5.570217 2.138051 3.397223 5.929683 2.180847 15 S 3.049867 4.263691 3.761649 2.795097 4.668186 16 O 2.159834 3.701253 4.193528 3.705557 4.864687 17 O 4.318465 4.595253 3.666284 3.170324 4.441489 18 H 2.099598 4.229048 3.445612 1.801127 4.604247 19 H 1.811507 2.710724 4.632995 5.028300 4.861907 11 12 13 14 15 11 C 0.000000 12 H 3.438097 0.000000 13 H 2.180156 2.491015 0.000000 14 H 1.087815 4.306859 2.463639 0.000000 15 S 4.888231 4.089729 5.551528 5.860873 0.000000 16 O 4.659236 4.818735 5.867824 5.572966 1.451961 17 O 4.867502 3.822987 5.121305 5.738468 1.425933 18 H 4.932093 3.705553 5.557593 6.013878 2.546125 19 H 4.053433 5.577064 5.924626 4.776032 3.808852 16 17 18 19 16 O 0.000000 17 O 2.613210 0.000000 18 H 2.778043 3.625095 0.000000 19 H 2.525849 4.810442 3.720833 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 0.127817 2.021490 0.524201 2 6 0 -0.764164 0.997720 0.352678 3 6 0 -0.489667 -0.336002 0.879789 4 6 0 0.678683 -0.620757 1.545473 5 1 0 -2.113842 2.171192 -0.897936 6 1 0 0.884705 2.042908 1.300623 7 6 0 -1.938200 1.172663 -0.496688 8 6 0 -1.426186 -1.403641 0.538911 9 1 0 0.911236 -1.627472 1.869190 10 6 0 -2.514921 -1.172965 -0.232417 11 6 0 -2.780212 0.147498 -0.765660 12 1 0 -1.211204 -2.396052 0.934068 13 1 0 -3.217838 -1.968929 -0.478781 14 1 0 -3.664278 0.277659 -1.386003 15 16 0 2.066109 -0.276865 -0.288285 16 8 0 1.762563 1.133679 -0.450819 17 8 0 1.824289 -1.381594 -1.156836 18 1 0 1.243340 0.129352 2.086750 19 1 0 0.056415 2.948460 -0.031844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6583871 0.8105180 0.6884670 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 341.0597935346 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000214 0.000417 -0.001089 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540797299630E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.000196513 -0.000031202 0.000141973 2 6 0.000093964 -0.000102238 0.000001013 3 6 0.000014645 0.000007939 0.000000560 4 6 -0.000078373 0.000030720 0.000107193 5 1 -0.000001122 -0.000001790 0.000003451 6 1 0.000014655 -0.000018067 -0.000024782 7 6 -0.000030797 0.000012955 -0.000024261 8 6 -0.000016839 0.000003097 -0.000007531 9 1 0.000001600 0.000022115 -0.000004744 10 6 0.000003911 0.000016122 0.000023234 11 6 0.000015869 -0.000028206 -0.000008561 12 1 0.000011574 0.000005208 -0.000015571 13 1 0.000001807 0.000001129 -0.000003983 14 1 -0.000006750 -0.000002030 0.000007623 15 16 0.000047130 -0.000119995 -0.000041986 16 8 0.000042150 0.000178689 -0.000089309 17 8 0.000039853 0.000011557 -0.000042837 18 1 0.000000404 -0.000016176 0.000015049 19 1 0.000042833 0.000030174 -0.000036534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196513 RMS 0.000054977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267900 RMS 0.000070162 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06443 0.00442 0.00658 0.00886 0.01101 Eigenvalues --- 0.01605 0.01678 0.01849 0.02225 0.02282 Eigenvalues --- 0.02487 0.02717 0.02829 0.03038 0.03176 Eigenvalues --- 0.03665 0.06275 0.07719 0.07914 0.08523 Eigenvalues --- 0.09567 0.10285 0.10808 0.10943 0.11159 Eigenvalues --- 0.11264 0.13835 0.14848 0.15036 0.16503 Eigenvalues --- 0.19391 0.22800 0.24818 0.26265 0.26377 Eigenvalues --- 0.26808 0.27139 0.27495 0.28037 0.28073 Eigenvalues --- 0.29744 0.40663 0.41595 0.43249 0.46064 Eigenvalues --- 0.49475 0.59010 0.63708 0.66357 0.70517 Eigenvalues --- 0.84413 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.66064 -0.28179 0.26867 0.26310 -0.22609 R19 D19 R7 A29 A27 1 -0.19639 0.16418 -0.15319 0.15250 0.14237 RFO step: Lambda0=1.737768749D-06 Lambda=-2.46667700D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272898 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58634 0.00006 0.00000 -0.00030 -0.00030 2.58604 R2 2.04943 0.00002 0.00000 0.00001 0.00002 2.04945 R3 3.96900 -0.00018 0.00000 0.00389 0.00389 3.97289 R4 2.04716 0.00001 0.00000 -0.00004 -0.00004 2.04711 R5 2.75926 -0.00009 0.00000 0.00031 0.00031 2.75957 R6 2.75822 -0.00003 0.00000 0.00013 0.00013 2.75835 R7 2.59744 0.00000 0.00000 -0.00037 -0.00037 2.59706 R8 2.75998 -0.00002 0.00000 0.00012 0.00012 2.76010 R9 2.04610 -0.00002 0.00000 -0.00008 -0.00008 2.04602 R10 2.04796 -0.00002 0.00000 -0.00002 -0.00002 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 4.08149 -0.00004 0.00000 -0.00079 -0.00079 4.08071 R13 2.55798 0.00003 0.00000 -0.00007 -0.00007 2.55790 R14 2.55882 0.00002 0.00000 -0.00008 -0.00008 2.55874 R15 2.05906 0.00000 0.00000 -0.00002 -0.00002 2.05904 R16 2.73740 0.00000 0.00000 0.00011 0.00011 2.73751 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74381 0.00010 0.00000 -0.00024 -0.00024 2.74357 R20 2.69462 -0.00003 0.00000 -0.00010 -0.00010 2.69452 A1 2.16439 0.00001 0.00000 -0.00017 -0.00017 2.16421 A2 1.70409 -0.00026 0.00000 0.00052 0.00052 1.70460 A3 2.13269 0.00003 0.00000 0.00012 0.00012 2.13281 A4 1.97857 -0.00004 0.00000 0.00011 0.00011 1.97868 A5 1.74642 0.00023 0.00000 0.00110 0.00110 1.74752 A6 2.11238 -0.00015 0.00000 0.00014 0.00014 2.11253 A7 2.10308 0.00012 0.00000 0.00000 0.00000 2.10307 A8 2.06096 0.00003 0.00000 -0.00011 -0.00011 2.06085 A9 2.12218 -0.00010 0.00000 -0.00006 -0.00006 2.12212 A10 2.05207 0.00002 0.00000 -0.00001 -0.00001 2.05206 A11 2.10208 0.00007 0.00000 0.00010 0.00010 2.10219 A12 2.11763 0.00000 0.00000 0.00020 0.00020 2.11783 A13 2.14287 0.00001 0.00000 0.00029 0.00029 2.14317 A14 1.96310 -0.00001 0.00000 -0.00003 -0.00003 1.96307 A15 2.04146 0.00001 0.00000 -0.00005 -0.00005 2.04141 A16 2.12375 -0.00002 0.00000 0.00004 0.00004 2.12379 A17 2.11792 0.00001 0.00000 0.00002 0.00002 2.11794 A18 2.12233 -0.00002 0.00000 0.00001 0.00001 2.12234 A19 2.04276 0.00001 0.00000 -0.00005 -0.00005 2.04271 A20 2.11810 0.00001 0.00000 0.00004 0.00004 2.11814 A21 2.10859 0.00000 0.00000 0.00002 0.00002 2.10860 A22 2.12094 0.00000 0.00000 0.00003 0.00003 2.12097 A23 2.05365 0.00000 0.00000 -0.00005 -0.00005 2.05360 A24 2.09822 0.00000 0.00000 0.00004 0.00004 2.09826 A25 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A26 2.05763 0.00000 0.00000 -0.00006 -0.00006 2.05758 A27 2.27707 0.00001 0.00000 0.00003 0.00003 2.27710 A28 2.11929 -0.00027 0.00000 -0.00071 -0.00071 2.11858 A29 1.98576 -0.00019 0.00000 0.00203 0.00203 1.98780 D1 -0.37883 -0.00006 0.00000 0.00233 0.00233 -0.37649 D2 2.88987 -0.00003 0.00000 0.00211 0.00211 2.89197 D3 1.03532 -0.00016 0.00000 0.00009 0.00009 1.03541 D4 -1.97917 -0.00014 0.00000 -0.00014 -0.00014 -1.97931 D5 2.90320 -0.00005 0.00000 0.00184 0.00184 2.90504 D6 -0.11129 -0.00003 0.00000 0.00161 0.00161 -0.10968 D7 -0.70213 0.00004 0.00000 0.00598 0.00598 -0.69615 D8 -2.87913 0.00002 0.00000 0.00538 0.00538 -2.87375 D9 -0.01957 -0.00006 0.00000 -0.00230 -0.00230 -0.02187 D10 -3.03611 -0.00003 0.00000 -0.00255 -0.00255 -3.03866 D11 2.99790 -0.00007 0.00000 -0.00207 -0.00207 2.99583 D12 -0.01864 -0.00004 0.00000 -0.00232 -0.00232 -0.02096 D13 -0.10093 -0.00001 0.00000 0.00158 0.00158 -0.09935 D14 3.05167 0.00000 0.00000 0.00133 0.00133 3.05299 D15 -3.11909 0.00003 0.00000 0.00134 0.00134 -3.11775 D16 0.03350 0.00004 0.00000 0.00109 0.00109 0.03459 D17 -3.06025 0.00001 0.00000 0.00023 0.00023 -3.06003 D18 0.47288 0.00001 0.00000 -0.00122 -0.00122 0.47166 D19 -0.04725 -0.00003 0.00000 0.00047 0.00047 -0.04677 D20 -2.79730 -0.00003 0.00000 -0.00097 -0.00097 -2.79827 D21 -0.00481 0.00002 0.00000 0.00205 0.00205 -0.00276 D22 3.13811 0.00001 0.00000 0.00220 0.00220 3.14032 D23 -3.02286 0.00007 0.00000 0.00181 0.00181 -3.02105 D24 0.12006 0.00005 0.00000 0.00197 0.00197 0.12203 D25 -0.02401 -0.00001 0.00000 0.00055 0.00055 -0.02345 D26 3.12526 -0.00001 0.00000 0.00060 0.00060 3.12586 D27 3.12906 0.00000 0.00000 0.00029 0.00029 3.12936 D28 -0.00486 0.00000 0.00000 0.00034 0.00034 -0.00452 D29 0.01522 0.00001 0.00000 -0.00043 -0.00043 0.01479 D30 -3.13204 0.00000 0.00000 -0.00017 -0.00017 -3.13221 D31 -3.12775 0.00002 0.00000 -0.00060 -0.00060 -3.12835 D32 0.00817 0.00001 0.00000 -0.00034 -0.00034 0.00783 D33 -0.00081 -0.00001 0.00000 -0.00092 -0.00092 -0.00173 D34 3.13341 -0.00002 0.00000 -0.00096 -0.00096 3.13245 D35 -3.13695 0.00000 0.00000 -0.00117 -0.00117 -3.13812 D36 -0.00272 0.00000 0.00000 -0.00121 -0.00121 -0.00394 D37 1.78795 -0.00004 0.00000 -0.00748 -0.00748 1.78047 D38 2.35053 -0.00007 0.00000 -0.00664 -0.00664 2.34389 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.012066 0.001800 NO RMS Displacement 0.002730 0.001200 NO Predicted change in Energy=-3.644259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050625 1.194843 -0.012901 2 6 0 -0.128264 0.205902 0.196794 3 6 0 -0.351454 -1.149352 -0.299147 4 6 0 -1.501394 -1.490106 -0.970149 5 1 0 1.164078 1.454594 1.435122 6 1 0 -1.798120 1.170348 -0.798293 7 6 0 1.027604 0.441194 1.056561 8 6 0 0.616532 -2.175656 0.079017 9 1 0 -1.696405 -2.511869 -1.270522 10 6 0 1.686451 -1.889279 0.857896 11 6 0 1.899671 -0.547985 1.361868 12 1 0 0.440906 -3.183949 -0.294785 13 1 0 2.412821 -2.654434 1.132248 14 1 0 2.770026 -0.372961 1.990512 15 16 0 -2.921644 -1.145978 0.839631 16 8 0 -2.671164 0.278663 0.964028 17 8 0 -2.648288 -2.215904 1.741668 18 1 0 -2.085223 -0.773397 -1.535770 19 1 0 -1.016492 2.138188 0.518555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368476 0.000000 3 C 2.462931 1.460303 0.000000 4 C 2.885909 2.474608 1.374307 0.000000 5 H 2.658788 2.182392 3.476357 4.643418 0.000000 6 H 1.084522 2.169971 2.779028 2.682462 3.720692 7 C 2.455763 1.459655 2.503913 3.772705 1.090373 8 C 3.761400 2.498082 1.460584 2.460963 3.913764 9 H 3.967160 3.463865 2.146839 1.082706 5.588891 10 C 4.214462 2.849567 2.457498 3.696409 3.433301 11 C 3.692111 2.457288 2.861499 4.230028 2.134663 12 H 4.634430 3.472275 2.183447 2.664160 5.003163 13 H 5.303184 3.938745 3.457655 4.593127 4.305253 14 H 4.590104 3.457252 3.948285 5.315878 2.495493 15 S 3.115601 3.169194 2.811175 2.326121 4.879622 16 O 2.102361 2.657119 3.002648 2.870183 4.039037 17 O 4.155025 3.821295 3.252369 3.032507 5.301005 18 H 2.695086 2.791145 2.162530 1.083723 4.934379 19 H 1.083286 2.150862 3.452366 3.951694 2.462170 6 7 8 9 10 6 H 0.000000 7 C 3.457870 0.000000 8 C 4.218526 2.823558 0.000000 9 H 3.713768 4.642857 2.698883 0.000000 10 C 4.924075 2.429949 1.354028 4.044935 0.000000 11 C 4.614393 1.353583 2.437513 4.870121 1.448628 12 H 4.922059 3.913057 1.089599 2.443738 2.134532 13 H 6.007326 3.392266 2.136628 4.762286 1.090112 14 H 5.570206 2.138024 3.397214 5.929442 2.180866 15 S 3.051307 4.261776 3.762640 2.796358 4.667695 16 O 2.159417 3.703493 4.197128 3.705461 4.868270 17 O 4.317510 4.587125 3.664025 3.172849 4.435955 18 H 2.098677 4.229078 3.445772 1.801061 4.604384 19 H 1.811558 2.710640 4.633488 5.028529 4.862257 11 12 13 14 15 11 C 0.000000 12 H 3.438139 0.000000 13 H 2.180178 2.491036 0.000000 14 H 1.087817 4.306860 2.463601 0.000000 15 S 4.886247 4.092306 5.551358 5.858088 0.000000 16 O 4.661991 4.822787 5.871820 5.575378 1.451833 17 O 4.859026 3.824575 5.116495 5.728567 1.425880 18 H 4.932190 3.705689 5.557789 6.014022 2.545771 19 H 4.053481 5.577694 5.925034 4.776007 3.810307 16 17 18 19 16 O 0.000000 17 O 2.613066 0.000000 18 H 2.774734 3.624841 0.000000 19 H 2.528679 4.808001 3.720183 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 0.129991 2.021604 0.524934 2 6 0 -0.762387 0.998533 0.352553 3 6 0 -0.489910 -0.335320 0.880830 4 6 0 0.678106 -0.621341 1.546149 5 1 0 -2.108551 2.172166 -0.901745 6 1 0 0.886930 2.041752 1.301352 7 6 0 -1.935115 1.174002 -0.498630 8 6 0 -1.428633 -1.401632 0.541592 9 1 0 0.909409 -1.628060 1.870600 10 6 0 -2.516172 -1.170241 -0.231136 11 6 0 -2.778328 0.149771 -0.767201 12 1 0 -1.216287 -2.393570 0.939330 13 1 0 -3.220634 -1.965172 -0.476413 14 1 0 -3.661092 0.280246 -1.389334 15 16 0 2.065478 -0.280043 -0.289486 16 8 0 1.767793 1.132092 -0.447843 17 8 0 1.816318 -1.381625 -1.159871 18 1 0 1.245044 0.128340 2.085607 19 1 0 0.059323 2.948995 -0.030458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575139 0.8107179 0.6889290 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 341.0640868931 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000084 0.000696 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540820512254E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 -0.000045028 -0.000014308 0.000030785 2 6 0.000015282 -0.000022300 0.000019042 3 6 -0.000004050 0.000002457 -0.000003122 4 6 -0.000017577 0.000009035 0.000028427 5 1 0.000001751 0.000000266 -0.000001871 6 1 0.000006116 0.000001536 -0.000020541 7 6 -0.000004812 0.000004564 -0.000011216 8 6 -0.000004330 0.000000188 -0.000000492 9 1 0.000003490 0.000007201 -0.000006942 10 6 0.000002930 0.000004822 0.000001962 11 6 0.000001869 -0.000007760 0.000001495 12 1 0.000000517 0.000000332 0.000000178 13 1 -0.000000761 -0.000000221 0.000000803 14 1 -0.000000161 0.000000198 -0.000000567 15 16 0.000026422 -0.000036172 -0.000037181 16 8 0.000010299 0.000035014 0.000020357 17 8 -0.000001723 0.000005777 -0.000007809 18 1 0.000000089 -0.000004534 0.000005650 19 1 0.000009678 0.000013907 -0.000018958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045028 RMS 0.000014695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092412 RMS 0.000021565 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05383 0.00530 0.00638 0.00877 0.01097 Eigenvalues --- 0.01606 0.01679 0.01965 0.02278 0.02294 Eigenvalues --- 0.02630 0.02721 0.02860 0.03042 0.03156 Eigenvalues --- 0.03638 0.06328 0.07712 0.07916 0.08525 Eigenvalues --- 0.09567 0.10286 0.10808 0.10943 0.11160 Eigenvalues --- 0.11264 0.13864 0.14849 0.15038 0.16505 Eigenvalues --- 0.19393 0.23103 0.25071 0.26266 0.26379 Eigenvalues --- 0.26817 0.27143 0.27497 0.28055 0.28097 Eigenvalues --- 0.29812 0.40695 0.41626 0.43330 0.46077 Eigenvalues --- 0.49531 0.59354 0.63709 0.66398 0.70540 Eigenvalues --- 0.85170 Eigenvectors required to have negative eigenvalues: R3 D1 D2 D18 D20 1 0.68278 0.30883 0.28298 -0.27686 -0.22473 R19 R7 D19 A27 R1 1 -0.17850 -0.14322 0.13990 0.13386 -0.11951 RFO step: Lambda0=1.208938473D-07 Lambda=-2.07873124D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057095 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58604 0.00001 0.00000 -0.00009 -0.00009 2.58596 R2 2.04945 0.00001 0.00000 0.00003 0.00003 2.04948 R3 3.97289 -0.00004 0.00000 0.00132 0.00132 3.97421 R4 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R5 2.75957 -0.00002 0.00000 0.00007 0.00007 2.75964 R6 2.75835 -0.00001 0.00000 0.00001 0.00001 2.75836 R7 2.59706 0.00000 0.00000 -0.00006 -0.00006 2.59700 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76012 R9 2.04602 -0.00001 0.00000 0.00000 0.00000 2.04602 R10 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04794 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08071 0.00001 0.00000 0.00077 0.00077 4.08148 R13 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R14 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R15 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73751 0.00000 0.00000 0.00003 0.00003 2.73753 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74357 0.00003 0.00000 -0.00003 -0.00003 2.74354 R20 2.69452 -0.00001 0.00000 -0.00002 -0.00002 2.69451 A1 2.16421 0.00000 0.00000 -0.00005 -0.00005 2.16416 A2 1.70460 -0.00009 0.00000 -0.00032 -0.00032 1.70428 A3 2.13281 0.00001 0.00000 0.00011 0.00011 2.13292 A4 1.97868 -0.00001 0.00000 -0.00008 -0.00008 1.97860 A5 1.74752 0.00008 0.00000 0.00072 0.00072 1.74824 A6 2.11253 -0.00005 0.00000 -0.00007 -0.00007 2.11245 A7 2.10307 0.00004 0.00000 0.00009 0.00009 2.10317 A8 2.06085 0.00001 0.00000 0.00001 0.00001 2.06086 A9 2.12212 -0.00002 0.00000 -0.00003 -0.00003 2.12208 A10 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A11 2.10219 0.00002 0.00000 0.00006 0.00006 2.10224 A12 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A13 2.14317 0.00000 0.00000 0.00003 0.00003 2.14320 A14 1.96307 0.00000 0.00000 -0.00007 -0.00007 1.96299 A15 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A16 2.12379 -0.00001 0.00000 -0.00002 -0.00002 2.12377 A17 2.11794 0.00000 0.00000 0.00002 0.00002 2.11796 A18 2.12234 -0.00001 0.00000 -0.00001 -0.00001 2.12233 A19 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A20 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A21 2.10860 0.00000 0.00000 0.00002 0.00002 2.10862 A22 2.12097 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A24 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A27 2.27710 0.00001 0.00000 0.00005 0.00005 2.27716 A28 2.11858 -0.00008 0.00000 -0.00039 -0.00039 2.11819 A29 1.98780 -0.00006 0.00000 -0.00078 -0.00078 1.98701 D1 -0.37649 -0.00001 0.00000 0.00065 0.00065 -0.37585 D2 2.89197 -0.00001 0.00000 0.00034 0.00034 2.89232 D3 1.03541 -0.00005 0.00000 0.00020 0.00020 1.03560 D4 -1.97931 -0.00004 0.00000 -0.00011 -0.00011 -1.97942 D5 2.90504 -0.00001 0.00000 0.00089 0.00089 2.90593 D6 -0.10968 -0.00001 0.00000 0.00059 0.00059 -0.10909 D7 -0.69615 0.00000 0.00000 -0.00109 -0.00109 -0.69724 D8 -2.87375 -0.00001 0.00000 -0.00131 -0.00131 -2.87506 D9 -0.02187 -0.00001 0.00000 0.00030 0.00030 -0.02158 D10 -3.03866 0.00000 0.00000 0.00017 0.00017 -3.03850 D11 2.99583 -0.00001 0.00000 0.00060 0.00060 2.99643 D12 -0.02096 -0.00001 0.00000 0.00047 0.00047 -0.02049 D13 -0.09935 0.00000 0.00000 -0.00009 -0.00009 -0.09943 D14 3.05299 0.00000 0.00000 -0.00013 -0.00013 3.05286 D15 -3.11775 0.00000 0.00000 -0.00038 -0.00038 -3.11812 D16 0.03459 0.00001 0.00000 -0.00042 -0.00042 0.03417 D17 -3.06003 0.00000 0.00000 -0.00051 -0.00051 -3.06054 D18 0.47166 0.00000 0.00000 -0.00048 -0.00048 0.47118 D19 -0.04677 -0.00001 0.00000 -0.00038 -0.00038 -0.04716 D20 -2.79827 -0.00001 0.00000 -0.00035 -0.00035 -2.79863 D21 -0.00276 0.00000 0.00000 -0.00024 -0.00024 -0.00300 D22 3.14032 0.00000 0.00000 -0.00025 -0.00025 3.14007 D23 -3.02105 0.00001 0.00000 -0.00036 -0.00036 -3.02141 D24 0.12203 0.00001 0.00000 -0.00037 -0.00037 0.12167 D25 -0.02345 0.00000 0.00000 0.00011 0.00011 -0.02335 D26 3.12586 0.00000 0.00000 0.00007 0.00007 3.12593 D27 3.12936 0.00000 0.00000 0.00006 0.00006 3.12942 D28 -0.00452 0.00000 0.00000 0.00003 0.00003 -0.00449 D29 0.01479 0.00000 0.00000 -0.00008 -0.00008 0.01471 D30 -3.13221 0.00000 0.00000 -0.00006 -0.00006 -3.13227 D31 -3.12835 0.00001 0.00000 -0.00007 -0.00007 -3.12842 D32 0.00783 0.00000 0.00000 -0.00005 -0.00005 0.00778 D33 -0.00173 0.00000 0.00000 0.00015 0.00015 -0.00158 D34 3.13245 0.00000 0.00000 0.00018 0.00018 3.13263 D35 -3.13812 0.00000 0.00000 0.00013 0.00013 -3.13798 D36 -0.00394 0.00000 0.00000 0.00017 0.00017 -0.00377 D37 1.78047 0.00001 0.00000 0.00105 0.00105 1.78152 D38 2.34389 -0.00001 0.00000 0.00062 0.00062 2.34450 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-4.348973D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050588 1.194913 -0.012840 2 6 0 -0.128249 0.206027 0.196916 3 6 0 -0.351536 -1.149271 -0.298970 4 6 0 -1.501351 -1.489853 -0.970205 5 1 0 1.164608 1.454881 1.434550 6 1 0 -1.798451 1.170036 -0.797888 7 6 0 1.027874 0.441389 1.056331 8 6 0 0.616295 -2.175656 0.079397 9 1 0 -1.696296 -2.511512 -1.270974 10 6 0 1.686282 -1.889267 0.858166 11 6 0 1.899811 -0.547861 1.361749 12 1 0 0.440484 -3.184010 -0.294156 13 1 0 2.412507 -2.654489 1.132719 14 1 0 2.770318 -0.372821 1.990180 15 16 0 -2.921638 -1.146377 0.839437 16 8 0 -2.671153 0.278145 0.964999 17 8 0 -2.648653 -2.217040 1.740695 18 1 0 -2.085169 -0.773013 -1.535670 19 1 0 -1.016081 2.138642 0.517894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368431 0.000000 3 C 2.462873 1.460340 0.000000 4 C 2.885776 2.474589 1.374273 0.000000 5 H 2.658875 2.182397 3.476405 4.643452 0.000000 6 H 1.084536 2.169913 2.778789 2.681972 3.720838 7 C 2.455796 1.459661 2.503960 3.772735 1.090372 8 C 3.761348 2.498113 1.460590 2.460978 3.913807 9 H 3.967042 3.463883 2.146827 1.082705 5.588998 10 C 4.214413 2.849567 2.457491 3.696414 3.433320 11 C 3.692101 2.457277 2.861511 4.230043 2.134666 12 H 4.634372 3.472313 2.183456 2.664194 5.003208 13 H 5.303134 3.938746 3.457651 4.593142 4.305261 14 H 4.590121 3.457247 3.948298 5.315901 2.495501 15 S 3.115901 3.169361 2.810943 2.325940 4.880380 16 O 2.103060 2.657350 3.002625 2.870413 4.039585 17 O 4.155733 3.821903 3.252247 3.032175 5.302611 18 H 2.694829 2.791041 2.162517 1.083723 4.934245 19 H 1.083280 2.150878 3.452429 3.951697 2.462355 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218327 2.823601 0.000000 9 H 3.713225 4.642960 2.698958 0.000000 10 C 4.923943 2.429965 1.354021 4.045029 0.000000 11 C 4.614363 1.353576 2.437531 4.870230 1.448641 12 H 4.921818 3.913101 1.089600 2.443820 2.134530 13 H 6.007196 3.392271 2.136621 4.762399 1.090113 14 H 5.570223 2.138018 3.397223 5.929567 2.180871 15 S 3.050927 4.262241 3.762186 2.796227 4.667458 16 O 2.159826 3.703754 4.196754 3.705685 4.867888 17 O 4.317353 4.588295 3.663538 3.172357 4.435984 18 H 2.098087 4.228981 3.445832 1.801017 4.604381 19 H 1.811514 2.710782 4.633584 5.028586 4.862366 11 12 13 14 15 11 C 0.000000 12 H 3.438159 0.000000 13 H 2.180182 2.491032 0.000000 14 H 1.087818 4.306867 2.463590 0.000000 15 S 4.886451 4.091558 5.550993 5.858410 0.000000 16 O 4.661910 4.822268 5.871292 5.575335 1.451817 17 O 4.859864 3.823404 5.116282 5.729628 1.425871 18 H 4.932119 3.705832 5.557818 6.013945 2.545627 19 H 4.053618 5.577781 5.925144 4.776180 3.811285 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.775186 3.624541 0.000000 19 H 2.529944 4.809626 3.719921 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 0.129257 2.021911 0.524681 2 6 0 -0.762761 0.998576 0.352372 3 6 0 -0.489707 -0.335179 0.880701 4 6 0 0.678310 -0.620569 1.546220 5 1 0 -2.109897 2.171802 -0.901271 6 1 0 0.886603 2.042008 1.300723 7 6 0 -1.935844 1.173641 -0.498417 8 6 0 -1.427928 -1.401922 0.541401 9 1 0 0.909907 -1.627067 1.871143 10 6 0 -2.515650 -1.170957 -0.231185 11 6 0 -2.778589 0.149029 -0.766966 12 1 0 -1.215042 -2.393813 0.938969 13 1 0 -3.219709 -1.966218 -0.476557 14 1 0 -3.661578 0.279164 -1.388853 15 16 0 2.065538 -0.279610 -0.289357 16 8 0 1.767349 1.132259 -0.448989 17 8 0 1.817114 -1.382059 -1.158839 18 1 0 1.245003 0.129480 2.085423 19 1 0 0.057869 2.949621 -0.030075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575052 0.8107313 0.6888609 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 341.0610682919 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000124 -0.000005 -0.000136 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825109391E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 0.000000423 0.000006161 -0.000003816 2 6 0.000002678 -0.000006012 0.000004034 3 6 0.000000287 0.000000014 0.000000643 4 6 0.000001451 -0.000000361 -0.000004658 5 1 0.000000158 0.000000080 -0.000000332 6 1 -0.000000444 0.000000307 -0.000001116 7 6 -0.000000142 0.000000739 -0.000001133 8 6 -0.000000474 0.000000580 -0.000000510 9 1 -0.000000363 -0.000000089 0.000000818 10 6 0.000000977 0.000000345 0.000000050 11 6 0.000000095 -0.000001259 0.000000510 12 1 -0.000000497 -0.000000120 0.000000633 13 1 -0.000000125 0.000000033 0.000000202 14 1 0.000000155 -0.000000009 -0.000000237 15 16 0.000000467 -0.000001124 0.000002298 16 8 -0.000002885 -0.000000235 0.000002920 17 8 -0.000000309 0.000000227 -0.000000099 18 1 0.000000324 0.000000933 -0.000000632 19 1 -0.000001774 -0.000000212 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006658 RMS 0.000001456 Search for a saddle point. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05184 0.00453 0.00641 0.00869 0.01094 Eigenvalues --- 0.01506 0.01679 0.01955 0.02282 0.02296 Eigenvalues --- 0.02579 0.02718 0.02928 0.03041 0.03198 Eigenvalues --- 0.03613 0.06313 0.07643 0.07934 0.08523 Eigenvalues --- 0.09559 0.10286 0.10809 0.10943 0.11160 Eigenvalues --- 0.11264 0.13870 0.14849 0.15041 0.16506 Eigenvalues --- 0.19384 0.23302 0.25324 0.26266 0.26381 Eigenvalues --- 0.26827 0.27145 0.27500 0.28060 0.28135 Eigenvalues --- 0.29833 0.40710 0.41657 0.43378 0.46078 Eigenvalues --- 0.49587 0.59684 0.63709 0.66418 0.70560 Eigenvalues --- 0.85951 Eigenvectors required to have negative eigenvalues: R3 D1 D2 D18 D20 1 0.69252 0.32006 0.29114 -0.26392 -0.21626 R19 R7 D19 A27 R1 1 -0.17229 -0.13806 0.13532 0.12823 -0.11494 RFO step: Lambda0=2.747135748D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58596 0.00001 0.00000 0.00002 0.00002 2.58598 R2 2.04948 0.00000 0.00000 0.00001 0.00001 2.04948 R3 3.97421 0.00000 0.00000 -0.00006 -0.00006 3.97414 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.59700 0.00000 0.00000 0.00001 0.00001 2.59701 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R10 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08148 0.00000 0.00000 0.00004 0.00004 4.08152 R13 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73753 0.00000 0.00000 -0.00001 -0.00001 2.73753 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74354 0.00000 0.00000 0.00002 0.00002 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16415 A2 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A3 2.13292 0.00000 0.00000 0.00001 0.00001 2.13292 A4 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A5 1.74824 0.00000 0.00000 -0.00004 -0.00004 1.74820 A6 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A7 2.10317 0.00000 0.00000 0.00001 0.00001 2.10317 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A12 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A13 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A14 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A15 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A16 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A19 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A20 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A22 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A24 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 2.11819 0.00000 0.00000 -0.00002 -0.00002 2.11817 A29 1.98701 0.00000 0.00000 -0.00003 -0.00003 1.98698 D1 -0.37585 0.00000 0.00000 -0.00005 -0.00005 -0.37590 D2 2.89232 0.00000 0.00000 -0.00008 -0.00008 2.89224 D3 1.03560 0.00000 0.00000 0.00000 0.00000 1.03560 D4 -1.97942 0.00000 0.00000 -0.00002 -0.00002 -1.97945 D5 2.90593 0.00000 0.00000 -0.00005 -0.00005 2.90588 D6 -0.10909 0.00000 0.00000 -0.00007 -0.00007 -0.10916 D7 -0.69724 0.00000 0.00000 -0.00003 -0.00003 -0.69727 D8 -2.87506 0.00000 0.00000 -0.00002 -0.00002 -2.87508 D9 -0.02158 0.00000 0.00000 0.00005 0.00005 -0.02152 D10 -3.03850 0.00000 0.00000 0.00006 0.00006 -3.03844 D11 2.99643 0.00000 0.00000 0.00008 0.00008 2.99651 D12 -0.02049 0.00000 0.00000 0.00009 0.00009 -0.02040 D13 -0.09943 0.00000 0.00000 -0.00004 -0.00004 -0.09947 D14 3.05286 0.00000 0.00000 -0.00003 -0.00003 3.05284 D15 -3.11812 0.00000 0.00000 -0.00006 -0.00006 -3.11818 D16 0.03417 0.00000 0.00000 -0.00005 -0.00005 0.03412 D17 -3.06054 0.00000 0.00000 0.00001 0.00001 -3.06053 D18 0.47118 0.00000 0.00000 0.00001 0.00001 0.47119 D19 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D20 -2.79863 0.00000 0.00000 0.00000 0.00000 -2.79862 D21 -0.00300 0.00000 0.00000 -0.00006 -0.00006 -0.00306 D22 3.14007 0.00000 0.00000 -0.00008 -0.00008 3.14000 D23 -3.02141 0.00000 0.00000 -0.00005 -0.00005 -3.02146 D24 0.12167 0.00000 0.00000 -0.00007 -0.00007 0.12160 D25 -0.02335 0.00000 0.00000 -0.00001 -0.00001 -0.02335 D26 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D27 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D28 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D29 0.01471 0.00000 0.00000 0.00000 0.00000 0.01472 D30 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D31 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D32 0.00778 0.00000 0.00000 0.00001 0.00001 0.00779 D33 -0.00158 0.00000 0.00000 0.00003 0.00003 -0.00154 D34 3.13263 0.00000 0.00000 0.00004 0.00004 3.13267 D35 -3.13798 0.00000 0.00000 0.00004 0.00004 -3.13794 D36 -0.00377 0.00000 0.00000 0.00004 0.00004 -0.00373 D37 1.78152 0.00000 0.00000 0.00002 0.00002 1.78154 D38 2.34450 0.00000 0.00000 0.00001 0.00001 2.34451 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.289835D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,16) 2.1031 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,16) 2.1598 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,10) 1.354 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9975 -DE/DX = 0.0 ! ! A2 A(2,1,16) 97.6483 -DE/DX = 0.0 ! ! A3 A(2,1,19) 122.2072 -DE/DX = 0.0 ! ! A4 A(6,1,19) 113.3651 -DE/DX = 0.0 ! ! A5 A(16,1,19) 100.1667 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.0346 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5026 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0785 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5864 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5738 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4495 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3445 -DE/DX = 0.0 ! ! A13 A(3,4,18) 122.7962 -DE/DX = 0.0 ! ! A14 A(9,4,18) 112.4713 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9639 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6832 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.35 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6004 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.0387 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3609 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8151 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5222 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.662 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.2221 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8866 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.8899 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4715 -DE/DX = 0.0 ! ! A28 A(1,16,15) 121.3632 -DE/DX = 0.0 ! ! A29 A(6,16,15) 113.8476 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5345 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7175 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.3355 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -113.4124 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 166.4974 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -6.2506 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -39.9488 -DE/DX = 0.0 ! ! D8 D(19,1,16,15) -164.7288 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.2362 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0929 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.6828 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.174 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.6971 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.9163 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6553 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.958 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -175.3558 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) 26.9965 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) -2.7018 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -160.3495 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -0.172 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) 179.9128 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) -173.1138 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) 6.9709 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.3377 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.1027 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.3024 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.2572 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 0.8431 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.4657 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.2453 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.4459 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.0903 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.4866 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.7932 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2162 -DE/DX = 0.0 ! ! D37 D(17,15,16,1) 102.0738 -DE/DX = 0.0 ! ! D38 D(17,15,16,6) 134.33 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050588 1.194913 -0.012840 2 6 0 -0.128249 0.206027 0.196916 3 6 0 -0.351536 -1.149271 -0.298970 4 6 0 -1.501351 -1.489853 -0.970205 5 1 0 1.164608 1.454881 1.434550 6 1 0 -1.798451 1.170036 -0.797888 7 6 0 1.027874 0.441389 1.056331 8 6 0 0.616295 -2.175656 0.079397 9 1 0 -1.696296 -2.511512 -1.270974 10 6 0 1.686282 -1.889267 0.858166 11 6 0 1.899811 -0.547861 1.361749 12 1 0 0.440484 -3.184010 -0.294156 13 1 0 2.412507 -2.654489 1.132719 14 1 0 2.770318 -0.372821 1.990180 15 16 0 -2.921638 -1.146377 0.839437 16 8 0 -2.671153 0.278145 0.964999 17 8 0 -2.648653 -2.217040 1.740695 18 1 0 -2.085169 -0.773013 -1.535670 19 1 0 -1.016081 2.138642 0.517894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368431 0.000000 3 C 2.462873 1.460340 0.000000 4 C 2.885776 2.474589 1.374273 0.000000 5 H 2.658875 2.182397 3.476405 4.643452 0.000000 6 H 1.084536 2.169913 2.778789 2.681972 3.720838 7 C 2.455796 1.459661 2.503960 3.772735 1.090372 8 C 3.761348 2.498113 1.460590 2.460978 3.913807 9 H 3.967042 3.463883 2.146827 1.082705 5.588998 10 C 4.214413 2.849567 2.457491 3.696414 3.433320 11 C 3.692101 2.457277 2.861511 4.230043 2.134666 12 H 4.634372 3.472313 2.183456 2.664194 5.003208 13 H 5.303134 3.938746 3.457651 4.593142 4.305261 14 H 4.590121 3.457247 3.948298 5.315901 2.495501 15 S 3.115901 3.169361 2.810943 2.325940 4.880380 16 O 2.103060 2.657350 3.002625 2.870413 4.039585 17 O 4.155733 3.821903 3.252247 3.032175 5.302611 18 H 2.694829 2.791041 2.162517 1.083723 4.934245 19 H 1.083280 2.150878 3.452429 3.951697 2.462355 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218327 2.823601 0.000000 9 H 3.713225 4.642960 2.698958 0.000000 10 C 4.923943 2.429965 1.354021 4.045029 0.000000 11 C 4.614363 1.353576 2.437531 4.870230 1.448641 12 H 4.921818 3.913101 1.089600 2.443820 2.134530 13 H 6.007196 3.392271 2.136621 4.762399 1.090113 14 H 5.570223 2.138018 3.397223 5.929567 2.180871 15 S 3.050927 4.262241 3.762186 2.796227 4.667458 16 O 2.159826 3.703754 4.196754 3.705685 4.867888 17 O 4.317353 4.588295 3.663538 3.172357 4.435984 18 H 2.098087 4.228981 3.445832 1.801017 4.604381 19 H 1.811514 2.710782 4.633584 5.028586 4.862366 11 12 13 14 15 11 C 0.000000 12 H 3.438159 0.000000 13 H 2.180182 2.491032 0.000000 14 H 1.087818 4.306867 2.463590 0.000000 15 S 4.886451 4.091558 5.550993 5.858410 0.000000 16 O 4.661910 4.822268 5.871292 5.575335 1.451817 17 O 4.859864 3.823404 5.116282 5.729628 1.425871 18 H 4.932119 3.705832 5.557818 6.013945 2.545627 19 H 4.053618 5.577781 5.925144 4.776180 3.811285 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.775186 3.624541 0.000000 19 H 2.529944 4.809626 3.719921 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 0.129257 2.021911 0.524681 2 6 0 -0.762761 0.998576 0.352372 3 6 0 -0.489707 -0.335179 0.880701 4 6 0 0.678310 -0.620569 1.546220 5 1 0 -2.109897 2.171802 -0.901271 6 1 0 0.886603 2.042008 1.300723 7 6 0 -1.935844 1.173641 -0.498417 8 6 0 -1.427928 -1.401922 0.541401 9 1 0 0.909907 -1.627067 1.871143 10 6 0 -2.515650 -1.170957 -0.231185 11 6 0 -2.778589 0.149029 -0.766966 12 1 0 -1.215042 -2.393813 0.938969 13 1 0 -3.219709 -1.966218 -0.476557 14 1 0 -3.661578 0.279164 -1.388853 15 16 0 2.065538 -0.279610 -0.289357 16 8 0 1.767349 1.132259 -0.448989 17 8 0 1.817114 -1.382059 -1.158839 18 1 0 1.245003 0.129480 2.085423 19 1 0 0.057869 2.949621 -0.030075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575052 0.8107313 0.6888609 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101546 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141872 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808446 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529611 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856480 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058303 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209045 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838217 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645445 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621890 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826672 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852581 Mulliken charges: 1 1 C -0.101546 2 C -0.141872 3 C 0.191554 4 C -0.529611 5 H 0.143520 6 H 0.151144 7 C -0.079294 8 C -0.243013 9 H 0.173590 10 C -0.058303 11 C -0.209045 12 H 0.161783 13 H 0.142548 14 H 0.153602 15 S 1.191531 16 O -0.645445 17 O -0.621890 18 H 0.173328 19 H 0.147419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197017 2 C -0.141872 3 C 0.191554 4 C -0.182693 7 C 0.064226 8 C -0.081230 10 C 0.084245 11 C -0.055442 15 S 1.191531 16 O -0.645445 17 O -0.621890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410610682919D+02 E-N=-6.107023243708D+02 KE=-3.438850043742D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RPM6|ZDO|C8H8O2S1|HRC115|26-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.0505884605,1.1949126707,-0. 0128396714|C,-0.1282494254,0.2060267264,0.1969164574|C,-0.3515363963,- 1.1492713718,-0.2989698128|C,-1.5013507497,-1.4898534893,-0.9702053408 |H,1.1646082415,1.4548807917,1.4345503038|H,-1.7984509093,1.1700359594 ,-0.7978881192|C,1.0278743764,0.4413889893,1.0563313513|C,0.616294899, -2.1756559807,0.07939671|H,-1.6962959932,-2.5115116009,-1.2709735072|C ,1.6862823675,-1.8892670567,0.8581661809|C,1.8998106341,-0.5478609152, 1.3617493348|H,0.4404840109,-3.1840101177,-0.2941557339|H,2.4125074713 ,-2.654488633,1.1327187275|H,2.7703184482,-0.3728211691,1.9901798869|S ,-2.9216381523,-1.1463773212,0.8394368172|O,-2.6711529727,0.2781448574 ,0.9649987062|O,-2.6486525764,-2.2170403829,1.7406954878|H,-2.08516901 19,-0.7730130142,-1.5356702293|H,-1.0160811214,2.1386424078,0.51789445 07||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.851e-009|R MSF=1.748e-006|Dipole=0.1650394,0.5292426,-0.9940315|PG=C01 [X(C8H8O2S 1)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 12:15:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0505884605,1.1949126707,-0.0128396714 C,0,-0.1282494254,0.2060267264,0.1969164574 C,0,-0.3515363963,-1.1492713718,-0.2989698128 C,0,-1.5013507497,-1.4898534893,-0.9702053408 H,0,1.1646082415,1.4548807917,1.4345503038 H,0,-1.7984509093,1.1700359594,-0.7978881192 C,0,1.0278743764,0.4413889893,1.0563313513 C,0,0.616294899,-2.1756559807,0.07939671 H,0,-1.6962959932,-2.5115116009,-1.2709735072 C,0,1.6862823675,-1.8892670567,0.8581661809 C,0,1.8998106341,-0.5478609152,1.3617493348 H,0,0.4404840109,-3.1840101177,-0.2941557339 H,0,2.4125074713,-2.654488633,1.1327187275 H,0,2.7703184482,-0.3728211691,1.9901798869 S,0,-2.9216381523,-1.1463773212,0.8394368172 O,0,-2.6711529727,0.2781448574,0.9649987062 O,0,-2.6486525764,-2.2170403829,1.7406954878 H,0,-2.0851690119,-0.7730130142,-1.5356702293 H,0,-1.0160811214,2.1386424078,0.5178944507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.1031 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0827 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,16) 2.1598 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.354 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.9975 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 97.6483 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 122.2072 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 113.3651 calculate D2E/DX2 analytically ! ! A5 A(16,1,19) 100.1667 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.0346 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.5026 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.0785 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.5864 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5738 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4495 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 121.3445 calculate D2E/DX2 analytically ! ! A13 A(3,4,18) 122.7962 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 112.4713 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9639 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6832 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.35 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6004 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0387 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3609 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8151 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.5222 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.662 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.2221 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.8866 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.8899 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4715 calculate D2E/DX2 analytically ! ! A28 A(1,16,15) 121.3632 calculate D2E/DX2 analytically ! ! A29 A(6,16,15) 113.8476 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -21.5345 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.7175 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 59.3355 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -113.4124 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 166.4974 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -6.2506 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -39.9488 calculate D2E/DX2 analytically ! ! D8 D(19,1,16,15) -164.7288 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.2362 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.0929 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 171.6828 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -1.174 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.6971 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 174.9163 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.6553 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 1.958 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -175.3558 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) 26.9965 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) -2.7018 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) -160.3495 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -0.172 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) 179.9128 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) -173.1138 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) 6.9709 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -1.3377 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.1027 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.3024 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.2572 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 0.8431 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.4657 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.2453 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.4459 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.0903 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.4866 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.7932 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.2162 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,1) 102.0738 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,6) 134.33 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050588 1.194913 -0.012840 2 6 0 -0.128249 0.206027 0.196916 3 6 0 -0.351536 -1.149271 -0.298970 4 6 0 -1.501351 -1.489853 -0.970205 5 1 0 1.164608 1.454881 1.434550 6 1 0 -1.798451 1.170036 -0.797888 7 6 0 1.027874 0.441389 1.056331 8 6 0 0.616295 -2.175656 0.079397 9 1 0 -1.696296 -2.511512 -1.270974 10 6 0 1.686282 -1.889267 0.858166 11 6 0 1.899811 -0.547861 1.361749 12 1 0 0.440484 -3.184010 -0.294156 13 1 0 2.412507 -2.654489 1.132719 14 1 0 2.770318 -0.372821 1.990180 15 16 0 -2.921638 -1.146377 0.839437 16 8 0 -2.671153 0.278145 0.964999 17 8 0 -2.648653 -2.217040 1.740695 18 1 0 -2.085169 -0.773013 -1.535670 19 1 0 -1.016081 2.138642 0.517894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368431 0.000000 3 C 2.462873 1.460340 0.000000 4 C 2.885776 2.474589 1.374273 0.000000 5 H 2.658875 2.182397 3.476405 4.643452 0.000000 6 H 1.084536 2.169913 2.778789 2.681972 3.720838 7 C 2.455796 1.459661 2.503960 3.772735 1.090372 8 C 3.761348 2.498113 1.460590 2.460978 3.913807 9 H 3.967042 3.463883 2.146827 1.082705 5.588998 10 C 4.214413 2.849567 2.457491 3.696414 3.433320 11 C 3.692101 2.457277 2.861511 4.230043 2.134666 12 H 4.634372 3.472313 2.183456 2.664194 5.003208 13 H 5.303134 3.938746 3.457651 4.593142 4.305261 14 H 4.590121 3.457247 3.948298 5.315901 2.495501 15 S 3.115901 3.169361 2.810943 2.325940 4.880380 16 O 2.103060 2.657350 3.002625 2.870413 4.039585 17 O 4.155733 3.821903 3.252247 3.032175 5.302611 18 H 2.694829 2.791041 2.162517 1.083723 4.934245 19 H 1.083280 2.150878 3.452429 3.951697 2.462355 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218327 2.823601 0.000000 9 H 3.713225 4.642960 2.698958 0.000000 10 C 4.923943 2.429965 1.354021 4.045029 0.000000 11 C 4.614363 1.353576 2.437531 4.870230 1.448641 12 H 4.921818 3.913101 1.089600 2.443820 2.134530 13 H 6.007196 3.392271 2.136621 4.762399 1.090113 14 H 5.570223 2.138018 3.397223 5.929567 2.180871 15 S 3.050927 4.262241 3.762186 2.796227 4.667458 16 O 2.159826 3.703754 4.196754 3.705685 4.867888 17 O 4.317353 4.588295 3.663538 3.172357 4.435984 18 H 2.098087 4.228981 3.445832 1.801017 4.604381 19 H 1.811514 2.710782 4.633584 5.028586 4.862366 11 12 13 14 15 11 C 0.000000 12 H 3.438159 0.000000 13 H 2.180182 2.491032 0.000000 14 H 1.087818 4.306867 2.463590 0.000000 15 S 4.886451 4.091558 5.550993 5.858410 0.000000 16 O 4.661910 4.822268 5.871292 5.575335 1.451817 17 O 4.859864 3.823404 5.116282 5.729628 1.425871 18 H 4.932119 3.705832 5.557818 6.013945 2.545627 19 H 4.053618 5.577781 5.925144 4.776180 3.811285 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 2.775186 3.624541 0.000000 19 H 2.529944 4.809626 3.719921 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 0.129257 2.021911 0.524681 2 6 0 -0.762761 0.998576 0.352372 3 6 0 -0.489707 -0.335179 0.880701 4 6 0 0.678310 -0.620569 1.546220 5 1 0 -2.109897 2.171802 -0.901271 6 1 0 0.886603 2.042008 1.300723 7 6 0 -1.935844 1.173641 -0.498417 8 6 0 -1.427928 -1.401922 0.541401 9 1 0 0.909907 -1.627067 1.871143 10 6 0 -2.515650 -1.170957 -0.231185 11 6 0 -2.778589 0.149029 -0.766966 12 1 0 -1.215042 -2.393813 0.938969 13 1 0 -3.219709 -1.966218 -0.476557 14 1 0 -3.661578 0.279164 -1.388853 15 16 0 2.065538 -0.279610 -0.289357 16 8 0 1.767349 1.132259 -0.448989 17 8 0 1.817114 -1.382059 -1.158839 18 1 0 1.245003 0.129480 2.085423 19 1 0 0.057869 2.949621 -0.030075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575052 0.8107313 0.6888609 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 341.0610682919 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: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Tutorial\3\endo\hrc115_sober1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825109857E-02 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-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=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101546 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141872 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808446 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529611 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856480 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079294 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058303 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209045 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838217 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645445 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621890 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826672 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852581 Mulliken charges: 1 1 C -0.101546 2 C -0.141872 3 C 0.191554 4 C -0.529611 5 H 0.143520 6 H 0.151144 7 C -0.079294 8 C -0.243013 9 H 0.173590 10 C -0.058303 11 C -0.209045 12 H 0.161783 13 H 0.142548 14 H 0.153602 15 S 1.191531 16 O -0.645445 17 O -0.621890 18 H 0.173328 19 H 0.147419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197017 2 C -0.141872 3 C 0.191554 4 C -0.182693 7 C 0.064226 8 C -0.081230 10 C 0.084245 11 C -0.055442 15 S 1.191531 16 O -0.645445 17 O -0.621890 APT charges: 1 1 C 0.035295 2 C -0.389232 3 C 0.421773 4 C -0.820285 5 H 0.161268 6 H 0.133659 7 C 0.002250 8 C -0.377279 9 H 0.226171 10 C 0.092171 11 C -0.388808 12 H 0.181019 13 H 0.172866 14 H 0.194628 15 S 1.084125 16 O -0.518866 17 O -0.584844 18 H 0.186405 19 H 0.187674 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356628 2 C -0.389232 3 C 0.421773 4 C -0.407709 7 C 0.163518 8 C -0.196260 10 C 0.265037 11 C -0.194181 15 S 1.084125 16 O -0.518866 17 O -0.584844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410610682919D+02 E-N=-6.107023243654D+02 KE=-3.438850043789D+01 Exact polarizability: 132.261 0.514 127.163 18.908 -2.748 59.993 Approx polarizability: 99.470 5.277 124.266 19.029 1.583 50.908 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.4618 -1.4707 -0.7539 -0.0462 0.1510 0.8068 Low frequencies --- 1.7771 63.4701 84.1177 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2426119 16.0815526 44.7146973 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.4618 63.4701 84.1177 Red. masses -- 7.0642 7.4399 5.2917 Frc consts -- 0.4628 0.0177 0.0221 IR Inten -- 32.7090 1.6157 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.17 -0.22 0.01 0.02 0.07 0.01 0.06 0.03 2 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 -0.01 0.06 0.08 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 0.06 0.05 0.01 4 6 0.22 -0.01 -0.26 0.03 0.04 0.10 0.05 0.08 0.05 5 1 0.05 0.00 0.02 0.21 -0.12 -0.26 -0.18 0.11 0.32 6 1 -0.05 0.00 0.14 -0.04 0.05 0.12 0.09 0.04 -0.05 7 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 -0.06 0.07 0.16 8 6 0.01 0.02 0.02 0.03 0.01 0.15 0.20 -0.02 -0.17 9 1 0.15 -0.02 -0.25 0.03 0.06 0.15 0.08 0.09 0.04 10 6 -0.01 0.02 0.01 0.12 -0.06 0.00 0.22 -0.04 -0.20 11 6 0.00 0.00 0.02 0.21 -0.11 -0.18 0.06 0.01 0.01 12 1 0.00 0.02 0.02 -0.04 0.05 0.29 0.30 -0.05 -0.31 13 1 0.00 0.01 0.02 0.13 -0.07 0.01 0.34 -0.10 -0.38 14 1 0.00 0.04 0.04 0.30 -0.18 -0.32 0.03 0.01 0.04 15 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 -0.08 -0.02 0.00 16 8 -0.30 0.10 0.15 0.08 0.04 0.14 -0.11 -0.04 -0.13 17 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 -0.17 -0.14 0.16 18 1 -0.03 -0.04 0.06 0.07 0.06 0.03 -0.01 0.10 0.09 19 1 0.44 -0.26 -0.40 0.04 0.00 0.04 -0.04 0.06 0.05 4 5 6 A A A Frequencies -- 115.1268 176.7631 224.0113 Red. masses -- 6.5561 8.9277 4.8679 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6425 1.3608 19.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 2 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 5 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 6 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 7 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 8 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 9 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 10 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 11 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.6843 295.1910 304.7069 Red. masses -- 3.9086 14.1882 9.0958 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1961 60.0941 71.1761 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 2 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 5 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 6 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 7 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 8 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 9 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 10 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 11 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 12 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 13 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 14 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.7738 420.3125 434.7286 Red. masses -- 2.7516 2.6372 2.5786 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2661 2.7055 9.3437 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 2 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 5 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 6 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 7 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 8 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 9 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 10 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 11 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 12 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 13 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 14 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.0434 490.0934 558.0260 Red. masses -- 2.8205 4.8933 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1107 0.6696 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.07 0.21 0.00 -0.12 -0.10 -0.07 2 6 -0.11 0.01 0.19 0.15 0.10 0.08 -0.15 -0.04 -0.07 3 6 -0.12 0.03 0.21 -0.16 -0.04 -0.11 -0.14 -0.07 -0.05 4 6 0.06 0.03 -0.07 -0.13 0.12 -0.13 -0.14 -0.03 -0.10 5 1 0.36 -0.14 -0.46 0.10 -0.08 0.02 -0.01 0.31 -0.13 6 1 -0.08 0.11 0.02 0.14 0.40 -0.09 -0.13 -0.12 -0.07 7 6 0.09 -0.05 -0.12 0.17 -0.04 0.10 -0.02 0.34 -0.11 8 6 0.02 -0.01 -0.06 -0.13 -0.16 -0.02 0.11 -0.30 0.15 9 1 0.17 0.00 -0.23 0.02 0.21 0.01 -0.11 -0.03 -0.13 10 6 0.00 0.01 -0.03 -0.11 -0.18 -0.05 0.24 0.08 0.14 11 6 -0.07 0.04 0.07 0.16 -0.05 0.14 0.22 0.12 0.12 12 1 0.19 -0.09 -0.37 -0.05 -0.11 0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 -0.16 -0.07 -0.18 0.10 0.23 0.00 14 1 -0.09 0.07 0.10 0.16 0.12 0.15 0.17 -0.14 0.13 15 16 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.01 17 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.04 0.01 -0.02 -0.27 0.30 -0.23 -0.14 -0.03 -0.10 19 1 0.07 -0.16 -0.26 -0.12 0.15 -0.09 -0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 702.8672 711.0934 747.8086 Red. masses -- 1.1923 2.2619 1.1285 Frc consts -- 0.3471 0.6739 0.3718 IR Inten -- 23.6050 0.2234 5.8779 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 2 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 5 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 6 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 7 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 8 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 9 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 10 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 11 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 14 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6003 821.9242 854.0012 Red. masses -- 1.2638 5.8122 2.9233 Frc consts -- 0.4917 2.3134 1.2561 IR Inten -- 41.5195 3.1837 32.5964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.11 0.11 0.05 -0.07 -0.13 0.01 2 6 0.02 -0.01 -0.05 0.10 0.03 0.05 -0.01 -0.14 0.01 3 6 0.03 -0.01 -0.05 -0.10 -0.05 -0.06 -0.06 0.10 -0.07 4 6 0.00 0.00 0.03 -0.14 0.00 -0.09 -0.10 0.07 -0.07 5 1 0.17 -0.07 -0.26 0.10 -0.16 0.13 0.15 -0.03 0.18 6 1 -0.16 0.05 0.15 0.13 0.29 0.03 -0.12 0.15 0.03 7 6 -0.04 0.02 0.05 -0.02 -0.23 0.06 0.10 -0.08 0.08 8 6 -0.03 0.01 0.05 0.10 -0.17 0.12 0.05 0.16 0.00 9 1 0.11 -0.02 -0.13 -0.04 0.05 -0.02 -0.55 -0.02 0.03 10 6 -0.03 0.01 0.04 0.22 0.26 0.08 0.03 0.03 0.01 11 6 -0.03 0.01 0.05 -0.28 0.04 -0.20 0.06 -0.01 0.03 12 1 0.13 -0.05 -0.20 -0.01 -0.23 -0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 0.28 0.16 0.11 0.10 -0.05 0.08 14 1 0.33 -0.13 -0.48 -0.26 -0.07 -0.19 0.06 0.13 0.06 15 16 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.08 -0.05 18 1 -0.20 0.00 0.24 -0.30 0.15 -0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 0.02 0.05 -0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0967 898.2690 948.7407 Red. masses -- 2.8622 1.9819 1.5131 Frc consts -- 1.3481 0.9422 0.8024 IR Inten -- 59.1341 44.3377 4.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 2 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 5 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 6 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 7 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 8 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 9 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 10 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 11 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.20 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9896 962.0428 985.2740 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9137 2.9378 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 5 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 6 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 7 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 8 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 9 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 10 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 11 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 12 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 13 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 14 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.4748 1054.7828 1106.1957 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2678 6.1894 5.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 5 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 6 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 7 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 8 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 9 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 14 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2163 1185.7684 1194.5108 Red. masses -- 1.3588 13.5019 1.0618 Frc consts -- 1.0907 11.1853 0.8927 IR Inten -- 6.2911 185.3489 2.8658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 -0.01 0.00 -0.01 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 0.02 -0.03 0.02 3 6 0.02 0.08 0.00 0.01 0.01 0.01 0.01 0.04 0.00 4 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 5 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 0.25 0.09 0.15 6 1 0.02 0.05 -0.02 -0.21 0.15 0.18 -0.01 -0.04 0.00 7 6 0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.00 8 6 0.01 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 9 1 0.18 0.03 0.09 -0.01 0.03 0.13 0.02 0.01 0.01 10 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.28 0.06 0.16 0.05 0.02 0.07 0.24 0.12 0.12 13 1 -0.31 0.38 -0.31 -0.05 0.08 -0.05 -0.34 0.41 -0.34 14 1 0.13 0.54 -0.07 0.07 0.31 -0.04 -0.14 -0.62 0.08 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 -0.01 -0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 -0.03 0.03 -0.02 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 0.03 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7778 1307.3456 1322.7627 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4084 25.6447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 2 6 -0.06 0.05 -0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 3 6 0.04 0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.01 -0.03 0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 5 1 0.54 0.19 0.31 0.08 0.00 0.05 0.20 0.07 0.11 6 1 0.01 0.08 -0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 7 6 0.00 -0.03 0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 8 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 9 1 0.07 0.00 0.02 0.52 0.24 0.34 0.14 0.08 0.10 10 6 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 11 6 0.01 -0.02 0.01 0.01 0.01 0.01 0.01 -0.05 0.02 12 1 -0.57 -0.27 -0.30 0.07 0.03 0.04 0.08 0.06 0.04 13 1 -0.05 0.04 -0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 14 1 0.03 0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.11 -0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 -0.10 -0.05 -0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2574 1382.5848 1446.7195 Red. masses -- 1.8924 1.9371 6.5338 Frc consts -- 2.0600 2.1817 8.0572 IR Inten -- 5.7095 10.9742 22.7846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 2 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 5 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 6 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 7 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 8 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 9 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 10 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 11 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 12 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 14 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.2739 1650.1495 1661.8703 Red. masses -- 8.4149 9.6652 9.8384 Frc consts -- 12.3031 15.5062 16.0092 IR Inten -- 116.1825 76.1376 9.7630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 5 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 6 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 7 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 8 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 9 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 10 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 11 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 14 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5575 2708.0700 2717.0949 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0524 4.7361 4.7625 IR Inten -- 37.1640 39.7845 50.7784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 2 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 5 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 7 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 10 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 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 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2740 2747.3617 2756.1453 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8634 53.2118 80.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.01 5 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 6 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 7 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 8 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 9 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 10 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 11 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7825 2765.5197 2775.9043 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.3034 203.1134 125.4004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 -0.01 0.04 -0.02 0.04 5 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 6 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 7 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 10 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 11 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 12 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 0.23 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 1088.829892226.065762619.89218 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03329 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81073 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.03 165.64 254.32 322.30 (Kelvin) 349.17 424.71 438.40 501.81 604.74 625.48 644.63 705.13 802.87 1011.27 1023.10 1075.93 1169.15 1182.56 1228.72 1286.40 1292.41 1365.02 1379.77 1384.16 1417.59 1492.69 1517.60 1591.57 1679.36 1706.05 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.50 2266.46 2374.19 2391.06 2497.08 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721491D-44 -44.141769 -101.640180 Total V=0 0.373840D+17 16.572686 38.160019 Vib (Bot) 0.934286D-58 -58.029520 -133.617909 Vib (Bot) 1 0.325220D+01 0.512177 1.179330 Vib (Bot) 2 0.244668D+01 0.388577 0.894731 Vib (Bot) 3 0.177703D+01 0.249695 0.574943 Vib (Bot) 4 0.113753D+01 0.055963 0.128859 Vib (Bot) 5 0.881512D+00 -0.054772 -0.126117 Vib (Bot) 6 0.806974D+00 -0.093140 -0.214464 Vib (Bot) 7 0.645983D+00 -0.189779 -0.436982 Vib (Bot) 8 0.622467D+00 -0.205884 -0.474065 Vib (Bot) 9 0.529415D+00 -0.276203 -0.635982 Vib (Bot) 10 0.417659D+00 -0.379178 -0.873089 Vib (Bot) 11 0.399316D+00 -0.398683 -0.918002 Vib (Bot) 12 0.383354D+00 -0.416400 -0.958796 Vib (Bot) 13 0.338288D+00 -0.470714 -1.083859 Vib (Bot) 14 0.279057D+00 -0.554307 -1.276339 Vib (V=0) 0.484099D+03 2.684935 6.182290 Vib (V=0) 1 0.379041D+01 0.578686 1.332473 Vib (V=0) 2 0.299724D+01 0.476722 1.097693 Vib (V=0) 3 0.234603D+01 0.370334 0.852725 Vib (V=0) 4 0.174257D+01 0.241190 0.555359 Vib (V=0) 5 0.151344D+01 0.179966 0.414386 Vib (V=0) 6 0.144932D+01 0.161164 0.371094 Vib (V=0) 7 0.131688D+01 0.119546 0.275266 Vib (V=0) 8 0.129841D+01 0.113413 0.261144 Vib (V=0) 9 0.122820D+01 0.089270 0.205553 Vib (V=0) 10 0.115149D+01 0.061260 0.141057 Vib (V=0) 11 0.113989D+01 0.056861 0.130928 Vib (V=0) 12 0.113005D+01 0.053097 0.122260 Vib (V=0) 13 0.110369D+01 0.042846 0.098657 Vib (V=0) 14 0.107260D+01 0.030439 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902064D+06 5.955237 13.712440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000421 0.000006162 -0.000003815 2 6 0.000002679 -0.000006013 0.000004035 3 6 0.000000289 0.000000015 0.000000644 4 6 0.000001449 -0.000000361 -0.000004658 5 1 0.000000158 0.000000080 -0.000000332 6 1 -0.000000444 0.000000307 -0.000001116 7 6 -0.000000143 0.000000740 -0.000001133 8 6 -0.000000475 0.000000581 -0.000000512 9 1 -0.000000363 -0.000000089 0.000000818 10 6 0.000000978 0.000000346 0.000000051 11 6 0.000000095 -0.000001261 0.000000510 12 1 -0.000000497 -0.000000120 0.000000633 13 1 -0.000000125 0.000000033 0.000000202 14 1 0.000000155 -0.000000009 -0.000000237 15 16 0.000000467 -0.000001122 0.000002295 16 8 -0.000002884 -0.000000234 0.000002921 17 8 -0.000000309 0.000000225 -0.000000099 18 1 0.000000324 0.000000933 -0.000000632 19 1 -0.000001775 -0.000000212 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006659 RMS 0.000001455 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 --- -0.03909 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07425 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24028 0.26151 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28420 Eigenvalues --- 0.31184 0.40346 0.41841 0.44153 0.46894 Eigenvalues --- 0.49350 0.60786 0.64173 0.67703 0.70873 Eigenvalues --- 0.89972 Eigenvectors required to have negative eigenvalues: R3 D18 D1 D2 D20 1 0.70903 -0.30534 0.29619 0.25693 -0.23906 R12 R19 A27 R7 D19 1 0.17499 -0.14833 0.13240 -0.12581 0.11686 Angle between quadratic step and forces= 77.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58596 0.00001 0.00000 0.00002 0.00002 2.58598 R2 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R3 3.97421 0.00000 0.00000 -0.00008 -0.00008 3.97413 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R6 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R7 2.59700 0.00000 0.00000 0.00001 0.00001 2.59701 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R10 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08148 0.00000 0.00000 0.00005 0.00005 4.08153 R13 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73753 0.00000 0.00000 -0.00001 -0.00001 2.73753 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74354 0.00000 0.00000 0.00001 0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A2 1.70428 0.00000 0.00000 0.00000 0.00000 1.70428 A3 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A4 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A5 1.74824 0.00000 0.00000 -0.00005 -0.00005 1.74819 A6 2.11245 0.00000 0.00000 -0.00001 -0.00001 2.11244 A7 2.10317 0.00000 0.00000 0.00001 0.00001 2.10318 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A12 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A13 2.14320 0.00000 0.00000 -0.00001 -0.00001 2.14319 A14 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A15 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A16 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A19 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A20 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A22 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A24 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 2.11819 0.00000 0.00000 -0.00002 -0.00002 2.11817 A29 1.98701 0.00000 0.00000 -0.00004 -0.00004 1.98698 D1 -0.37585 0.00000 0.00000 -0.00005 -0.00005 -0.37590 D2 2.89232 0.00000 0.00000 -0.00008 -0.00008 2.89224 D3 1.03560 0.00000 0.00000 0.00001 0.00001 1.03562 D4 -1.97942 0.00000 0.00000 -0.00001 -0.00001 -1.97943 D5 2.90593 0.00000 0.00000 -0.00005 -0.00005 2.90588 D6 -0.10909 0.00000 0.00000 -0.00007 -0.00007 -0.10917 D7 -0.69724 0.00000 0.00000 -0.00004 -0.00004 -0.69728 D8 -2.87506 0.00000 0.00000 -0.00003 -0.00003 -2.87509 D9 -0.02158 0.00000 0.00000 0.00004 0.00004 -0.02154 D10 -3.03850 0.00000 0.00000 0.00005 0.00005 -3.03844 D11 2.99643 0.00000 0.00000 0.00006 0.00006 2.99649 D12 -0.02049 0.00000 0.00000 0.00008 0.00008 -0.02041 D13 -0.09943 0.00000 0.00000 -0.00003 -0.00003 -0.09946 D14 3.05286 0.00000 0.00000 -0.00002 -0.00002 3.05284 D15 -3.11812 0.00000 0.00000 -0.00005 -0.00005 -3.11818 D16 0.03417 0.00000 0.00000 -0.00005 -0.00005 0.03413 D17 -3.06054 0.00000 0.00000 0.00001 0.00001 -3.06052 D18 0.47118 0.00000 0.00000 0.00002 0.00002 0.47120 D19 -0.04716 0.00000 0.00000 0.00000 0.00000 -0.04716 D20 -2.79863 0.00000 0.00000 0.00000 0.00000 -2.79862 D21 -0.00300 0.00000 0.00000 -0.00006 -0.00006 -0.00306 D22 3.14007 0.00000 0.00000 -0.00007 -0.00007 3.14000 D23 -3.02141 0.00000 0.00000 -0.00004 -0.00004 -3.02145 D24 0.12167 0.00000 0.00000 -0.00006 -0.00006 0.12161 D25 -0.02335 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D26 3.12593 0.00000 0.00000 -0.00001 -0.00001 3.12592 D27 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D28 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D29 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D30 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D31 -3.12842 0.00000 0.00000 0.00002 0.00002 -3.12840 D32 0.00778 0.00000 0.00000 0.00001 0.00001 0.00780 D33 -0.00158 0.00000 0.00000 0.00003 0.00003 -0.00155 D34 3.13263 0.00000 0.00000 0.00003 0.00003 3.13267 D35 -3.13798 0.00000 0.00000 0.00004 0.00004 -3.13795 D36 -0.00377 0.00000 0.00000 0.00004 0.00004 -0.00373 D37 1.78152 0.00000 0.00000 0.00003 0.00003 1.78155 D38 2.34450 0.00000 0.00000 0.00001 0.00001 2.34451 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-3.919668D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,16) 2.1031 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,16) 2.1598 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,10) 1.354 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9975 -DE/DX = 0.0 ! ! A2 A(2,1,16) 97.6483 -DE/DX = 0.0 ! ! A3 A(2,1,19) 122.2072 -DE/DX = 0.0 ! ! A4 A(6,1,19) 113.3651 -DE/DX = 0.0 ! ! A5 A(16,1,19) 100.1667 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.0346 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5026 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0785 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5864 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5738 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4495 -DE/DX = 0.0 ! ! A12 A(3,4,9) 121.3445 -DE/DX = 0.0 ! ! A13 A(3,4,18) 122.7962 -DE/DX = 0.0 ! ! A14 A(9,4,18) 112.4713 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9639 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6832 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.35 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6004 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.0387 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3609 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8151 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5222 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.662 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.2221 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8866 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.8899 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4715 -DE/DX = 0.0 ! ! A28 A(1,16,15) 121.3632 -DE/DX = 0.0 ! ! A29 A(6,16,15) 113.8476 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5345 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7175 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.3355 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -113.4124 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 166.4974 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -6.2506 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -39.9488 -DE/DX = 0.0 ! ! D8 D(19,1,16,15) -164.7288 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.2362 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0929 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.6828 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.174 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.6971 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.9163 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6553 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.958 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -175.3558 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) 26.9965 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) -2.7018 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -160.3495 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -0.172 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) 179.9128 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) -173.1138 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) 6.9709 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.3377 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.1027 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.3024 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.2572 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 0.8431 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.4657 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.2453 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.4459 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.0903 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.4866 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.7932 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.2162 -DE/DX = 0.0 ! ! D37 D(17,15,16,1) 102.0738 -DE/DX = 0.0 ! ! D38 D(17,15,16,6) 134.33 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|C8H8O2S1|HRC115|26-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.0505884605,1.1949126707,-0.0128396714|C,- 0.1282494254,0.2060267264,0.1969164574|C,-0.3515363963,-1.1492713718,- 0.2989698128|C,-1.5013507497,-1.4898534893,-0.9702053408|H,1.164608241 5,1.4548807917,1.4345503038|H,-1.7984509093,1.1700359594,-0.7978881192 |C,1.0278743764,0.4413889893,1.0563313513|C,0.616294899,-2.1756559807, 0.07939671|H,-1.6962959932,-2.5115116009,-1.2709735072|C,1.6862823675, -1.8892670567,0.8581661809|C,1.8998106341,-0.5478609152,1.3617493348|H ,0.4404840109,-3.1840101177,-0.2941557339|H,2.4125074713,-2.654488633, 1.1327187275|H,2.7703184482,-0.3728211691,1.9901798869|S,-2.9216381523 ,-1.1463773212,0.8394368172|O,-2.6711529727,0.2781448574,0.9649987062| O,-2.6486525764,-2.2170403829,1.7406954878|H,-2.0851690119,-0.77301301 42,-1.5356702293|H,-1.0160811214,2.1386424078,0.5178944507||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=5.137e-010|RMSF=1.748e-006 |ZeroPoint=0.1319974|Thermal=0.1421917|Dipole=0.1650395,0.5292426,-0.9 940315|DipoleDeriv=0.2628855,-0.4065525,-0.1018811,-0.0332093,-0.06744 64,-0.0855711,-0.2241327,0.0893778,-0.089554,-0.321922,0.3440379,0.054 32,0.1946063,-0.6651124,0.0335006,0.0041965,0.0978242,-0.1806626,0.777 9398,0.3780813,0.0824857,-0.2483773,0.2791035,-0.1641513,0.1941639,0.1 849667,0.2082742,-1.1587279,-0.4101819,0.104562,-0.0240319,-0.4747362, -0.02384,0.1882174,0.0479836,-0.8273902,0.0932671,0.0523451,-0.0173372 ,0.0592357,0.2522357,0.0458092,-0.0092267,0.0668953,0.1383014,0.135324 6,-0.0758792,0.0449295,-0.0210965,0.1058724,-0.0304441,0.0522518,-0.17 07136,0.1597796,0.1653997,-0.2961129,0.0539147,-0.0311352,-0.1188462,- 0.0567837,0.1256347,-0.1878886,-0.0398024,-0.5004645,-0.27259,-0.10672 88,0.1394067,-0.2405692,0.0288483,-0.1686166,-0.2475995,-0.3908037,0.1 774309,0.0520162,0.0093129,0.0835104,0.2842961,0.129904,-0.0189539,0.0 2561,0.2167862,-0.0620972,0.1901167,-0.0002325,0.1383222,0.3103907,0.1 073088,0.0293231,0.2318537,0.0282207,-0.3918481,0.1749951,-0.0154758,0 .0735333,-0.5137127,0.0086562,-0.0634098,0.0075546,-0.2608647,0.093245 4,0.015044,-0.0296985,0.0087425,0.2803157,0.0735882,-0.0296189,0.05669 37,0.169497,0.2288096,-0.0648504,0.0212641,-0.1593044,0.1555268,-0.067 4939,0.0227315,-0.033225,0.1342618,0.2886443,-0.0056656,0.0537527,0.06 32344,0.0872325,0.0106003,0.1029447,-0.0207491,0.2080057,0.4637582,-0. 1676854,0.0176039,0.0476317,1.2218045,-0.154219,-0.8053171,-0.5294074, 1.5668135,-0.4426563,0.2383587,-0.0570208,0.3213487,-0.4898667,-0.0206 209,0.2586963,-0.1957131,-0.6240736,-0.1499185,0.2006677,-0.1599325,-0 .5292285,-0.7788861,0.2488567,0.3820948,0.5019361,-0.8257288,0.2421009 ,0.0574751,0.0598128,-0.0653685,0.0524821,-0.1012096,-0.0328942,-0.044 4327,0.2646324,0.0988526,-0.0035941,-0.0136493,-0.0178666,0.3198514,0. 0172511,-0.0080743,0.1190429,0.1443189|Polar=131.8087337,0.124605,127. 2644725,19.7083275,1.6043472,60.3433717|HyperPolar=56.9867096,170.5049 875,5.657038,118.8907019,295.1522402,75.476564,-81.1592087,-204.911247 7,-28.0280202,110.7207386|PG=C01 [X(C8H8O2S1)]|NImag=1||0.38908546,-0. 22381780,0.56723759,0.18334467,0.03479530,0.29380754,-0.21521972,0.209 67108,-0.06017588,0.58008599,0.15383288,-0.28413283,0.06240876,-0.1433 3133,0.65535854,-0.04366297,0.04285041,-0.07252173,0.21711535,0.072004 66,0.30565106,0.03571580,0.01173513,-0.00333248,-0.08598396,0.00226301 ,-0.01347579,0.62437561,0.04595081,-0.05173800,-0.01451692,-0.04354575 ,-0.21783898,-0.06350887,-0.01083496,0.59122912,0.03180758,-0.01021302 ,-0.00013714,-0.02493934,-0.03838193,-0.09370472,0.25793959,0.09091729 ,0.33117338,-0.04494888,0.00554410,0.01143515,0.01292624,-0.06909953,- 0.01264616,-0.29637369,-0.06192544,-0.13893101,0.46647750,-0.00391391, -0.00622259,-0.00293271,-0.02633973,-0.02194554,-0.02189563,-0.0851027 5,-0.09252937,-0.04741987,0.05337851,0.45804542,0.00991767,0.00021437, -0.00538902,-0.01912086,-0.01067820,-0.00559358,-0.19510645,-0.0578263 4,-0.16900406,0.29704485,0.05173521,0.31573500,-0.00141360,-0.00058723 ,-0.00100949,-0.00879203,-0.02121621,-0.01641976,-0.00161655,0.0008166 1,-0.00229875,-0.00001252,-0.00063117,-0.00003956,0.04947195,-0.000710 30,0.00047508,0.00027329,-0.00962302,-0.00958953,-0.01111323,-0.000604 67,0.00120619,-0.00067345,0.00044986,-0.00017050,0.00006935,0.02026507 ,0.24059270,-0.00089550,-0.00053235,-0.00092147,-0.01347319,-0.0180036 0,-0.00776171,-0.00257325,-0.00027904,0.00015040,0.00042668,-0.0003826 1,-0.00023540,0.02372360,0.07507148,0.05991106,-0.11650475,-0.00389500 ,-0.09277738,-0.02389105,0.01355122,-0.01954109,-0.00195006,-0.0006837 9,0.00035823,0.00094021,0.00037492,-0.00042348,0.00002905,0.00007489,0 .00007501,0.14374675,-0.00024155,-0.03405229,-0.00456392,0.01858508,0. 00147551,0.01456283,0.00001522,-0.00220618,0.00073624,0.00143566,-0.00 203852,-0.00027099,-0.00006581,-0.00002333,-0.00002314,-0.00513276,0.0 4392712,-0.10524626,-0.00198020,-0.13261407,-0.00749761,-0.00297239,-0 .00262231,0.00434859,0.00367952,0.00163143,-0.00438664,-0.00031557,0.0 0090265,0.00005641,-0.00011566,-0.00003601,0.11766216,0.00067575,0.152 59347,-0.05834237,0.02115923,-0.01943204,-0.17378262,-0.04410435,-0.08 940460,0.00724694,-0.02891844,-0.00663005,-0.01164190,0.00081474,0.000 84383,-0.03894910,-0.02259473,-0.00395373,0.00176171,0.00299385,-0.004 77685,0.54449511,0.02529452,-0.00134619,0.01205345,-0.04749970,-0.0618 6883,-0.03258376,-0.02829170,-0.01109457,-0.02355252,0.00413336,-0.002 57295,-0.00167772,-0.02310601,-0.19353968,-0.05822218,0.00233466,-0.00 105443,-0.00039843,-0.18627870,0.65471532,-0.03579803,0.01488112,-0.00 384049,-0.08540462,-0.03418514,-0.13530508,-0.00655419,-0.02117881,-0. 00606618,-0.00932698,-0.00123926,0.00240893,-0.00430811,-0.05791756,-0 .06126112,-0.00350039,-0.00152375,0.00205487,0.21844801,0.02209161,0.2 9250232,-0.00964719,0.00269879,0.00161864,0.01887983,0.00834650,0.0105 4561,-0.12724848,0.08741552,-0.01874880,-0.05976204,0.01769533,-0.0235 3467,0.00035887,0.00071919,0.00025501,0.00015720,0.00005467,-0.0011979 1,-0.02240034,0.00882110,-0.01192681,0.60122933,0.00480726,-0.00424795 ,-0.00301632,0.01193039,-0.03796707,-0.00293850,0.09409285,-0.17542583 ,0.03800068,0.02285443,0.00664926,0.00462704,-0.00017200,0.00017264,0. 00014210,-0.00035191,0.00004757,0.00052790,0.00582619,-0.00878958,0.00 167383,0.00069288,0.51923718,-0.00820629,0.00083063,0.00348185,0.01074 841,-0.00789461,0.01223560,-0.01114582,0.03177157,-0.07044414,-0.03870 682,0.00856335,-0.00354176,0.00027752,0.00065436,0.00021592,0.00004320 ,-0.00017915,-0.00092148,-0.01360882,0.00371591,-0.00816972,0.30189714 ,0.09919385,0.35867100,0.00131595,0.00015187,-0.00016995,-0.00120455,0 .00176057,-0.00409137,-0.01177240,-0.02797545,-0.01453901,-0.03932656, -0.02945241,-0.00815176,-0.00004002,-0.00003302,-0.00018713,0.00009069 ,-0.00000111,0.00011904,0.00026677,-0.00061553,0.00011073,-0.00167963, -0.00080103,0.00105948,0.05067249,0.00081272,-0.00001750,-0.00031237,- 0.00109771,0.00096365,-0.00067287,-0.01590024,-0.01305871,-0.01130082, -0.03164861,-0.20585366,-0.04904948,-0.00002780,-0.00005463,-0.0000303 0,0.00018370,0.00005818,0.00031671,0.00032944,-0.00015757,0.00016562,0 .00028446,-0.00029671,0.00058550,0.04280997,0.24167208,-0.00130790,0.0 0003691,0.00027635,-0.00273461,-0.00256816,0.00354410,-0.01076968,-0.0 1638896,-0.00368845,-0.01062332,-0.04883740,-0.04946855,-0.00011552,-0 .00007267,0.00012852,-0.00006218,-0.00010808,-0.00003888,-0.00003334,0 .00005517,-0.00021476,0.00053662,0.00019228,-0.00255516,0.02296180,0.0 6402322,0.05140140,0.00786425,-0.00267638,-0.00165457,-0.01457059,0.00 681660,-0.00529610,-0.05417303,0.02123147,-0.03201455,0.01097755,0.002 77721,-0.00128236,0.00091782,0.00221334,-0.00400974,-0.00012593,-0.000 12866,0.00071463,0.02080124,0.01092090,0.01294526,-0.34221107,-0.09129 336,-0.20925290,-0.00006706,-0.00001994,0.00006635,0.58545728,0.011624 68,-0.00372646,-0.00316938,-0.01515222,0.00316388,-0.00736816,-0.00331 233,0.01706317,0.00177427,0.01717281,-0.00188149,-0.00026958,0.0020808 1,-0.00171540,-0.00106259,-0.00011118,0.00000185,0.00142690,0.04237883 ,-0.06694028,0.00783826,-0.04507813,-0.09614095,-0.03806522,-0.0005122 3,-0.00068024,-0.00003845,0.00275682,0.54447560,0.00807101,-0.00259156 ,-0.00192897,-0.01103628,0.00588232,-0.00901952,-0.04039676,0.01803779 ,-0.01562824,0.01105316,0.00073869,0.00049816,-0.00430767,-0.00133061, 0.00509440,-0.00028900,-0.00017805,0.00109874,0.02127840,-0.01240338,0 .01646949,-0.19698166,-0.06971877,-0.20666307,-0.00018446,-0.00022468, -0.00001513,0.29340400,0.11025540,0.36272319,0.00443953,-0.00280937,-0 .00395224,-0.04588103,0.02194085,-0.02822355,-0.01006287,0.00422195,-0 .00287825,0.00401968,-0.00073524,-0.00067469,0.00163497,0.00936186,-0. 00072089,-0.00031244,0.00026288,0.00094499,-0.25238539,0.22785802,-0.0 6512354,-0.00080867,-0.02976784,-0.01252017,-0.00021652,-0.00008421,0. 00013970,-0.07433832,-0.05298862,-0.01930089,0.52825920,-0.01925221,0. 00691834,0.00250833,0.04274947,-0.00648982,0.02418973,0.02171059,-0.01 249416,0.01049285,-0.01712770,0.00002714,0.00149122,0.02161614,-0.0370 0118,0.00188004,0.00030315,0.00048203,-0.00192969,0.18364971,-0.304397 69,0.05401752,-0.05772452,-0.01123970,-0.04353418,0.00035281,0.0003081 1,-0.00000531,-0.00227658,-0.23911239,-0.04799965,-0.16791512,0.672999 95,-0.00334254,-0.00042897,-0.00003834,-0.02364493,0.01069233,-0.00592 434,0.00244384,0.00014717,-0.00248349,-0.00260350,-0.00051614,0.000283 57,0.00274586,-0.00584896,0.00667377,0.00014686,0.00035693,-0.00023519 ,-0.07716504,0.08353514,-0.08787860,-0.02109156,-0.02438074,-0.0135639 3,0.00012001,0.00004982,-0.00010654,-0.00526399,-0.08089508,-0.0927757 7,0.21492399,0.03508283,0.28707173,-0.00004064,0.00044969,0.00029484,- 0.00090649,0.00117705,-0.00159075,0.00230883,0.02051522,0.00219537,-0. 00169444,0.00062876,-0.00002499,-0.00027016,-0.00010099,0.00040022,0.0 0000456,-0.00003881,0.00001121,-0.00001218,0.00014133,0.00001594,-0.04 074110,-0.02783059,-0.00685866,-0.00066494,0.00033767,-0.00055812,-0.0 0942335,-0.02385946,-0.01635915,0.00038538,0.00058790,-0.00478869,0.05 214460,0.00010672,-0.00038194,-0.00034017,0.00116490,-0.00089277,0.000 27904,0.01031127,-0.03273913,-0.00349522,0.00006255,-0.00113125,0.0002 1122,-0.00017146,-0.00024422,0.00005818,0.00002245,0.00001061,0.000099 45,0.00065309,0.00031458,0.00043093,-0.02796883,-0.19299327,-0.0574307 7,0.00048196,0.00039228,0.00019414,-0.01297041,-0.01298315,-0.01357411 ,0.00015512,0.00115591,-0.00155527,0.02893425,0.23909556,0.00023491,0. 00013976,-0.00016134,-0.00124367,0.00063841,0.00113122,-0.00130039,0.0 0302885,0.00691404,0.00003177,0.00042907,-0.00087935,0.00038751,0.0001 0860,-0.00064437,0.00006737,0.00003088,0.00001786,-0.00003713,0.000130 51,-0.00000096,-0.00648097,-0.05745803,-0.06012774,-0.00050266,0.00019 806,0.00020806,-0.01355396,-0.02050031,-0.00817669,-0.00484663,-0.0016 5897,0.00423374,0.02691291,0.07493860,0.05919553,-0.00034211,0.0000425 5,0.00016851,0.00014112,-0.00058995,0.00009505,0.00018606,0.00115098,- 0.00504426,0.00007055,0.00004598,0.00014624,-0.00004910,-0.00008190,0. 00029816,0.00000864,0.00003006,-0.00004114,0.00044285,-0.00036785,-0.0 0121304,-0.02782551,0.01562757,-0.01813148,0.00005792,-0.00005966,-0.0 0015733,-0.11864247,0.08527511,-0.02704504,0.00387117,0.00510836,-0.00 076470,-0.00107907,-0.00063777,0.00063648,0.14281002,0.00017710,-0.000 00445,0.00007124,-0.00022143,0.00047986,-0.00005230,0.00109492,-0.0005 7876,-0.00166005,-0.00088925,0.00019426,0.00004827,0.00022433,-0.00036 996,0.00019059,0.00001121,-0.00004890,0.00003431,-0.00052621,-0.002308 26,-0.00154417,0.00377999,0.00471466,0.00189767,0.00012099,0.00016759, -0.00001050,0.08542924,-0.12540381,0.03436972,0.01676006,-0.03501433,- 0.00025749,-0.00076598,0.00078493,0.00034962,-0.10521005,0.15813285,0. 00016124,0.00001925,-0.00025297,0.00014013,0.00007565,-0.00001676,-0.0 0526658,-0.00184477,0.00461094,0.00023610,0.00040864,-0.00057613,0.000 38802,-0.00001339,-0.00029004,-0.00000841,0.00002042,0.00001929,-0.001 17331,-0.00151442,0.00085004,-0.02146185,0.00992426,-0.00517600,-0.000 15204,-0.00003247,0.00021157,-0.02683562,0.03417162,-0.05181457,0.0023 1899,-0.00789103,0.00663142,0.00062827,0.00041760,-0.00181700,0.050595 90,-0.03322407,0.04784016,-0.00056240,0.00013655,0.00010976,0.00175892 ,0.00185023,-0.00353319,-0.00006838,0.00000793,-0.00005336,0.00012536, 0.00012243,0.00026080,-0.00068566,0.00040558,0.00117620,-0.00032437,-0 .00011201,0.00009093,-0.02759228,0.00919922,-0.01928972,0.00080438,0.0 0011861,-0.00060682,0.00000744,-0.00004770,-0.00005889,-0.00530891,-0. 01038009,-0.01060217,-0.15498431,-0.02494225,-0.08291435,-0.00010050,- 0.00013432,0.00009411,0.00050088,-0.00004385,0.00039627,0.18605346,0.0 0027415,0.00009165,0.00038355,0.00238955,-0.00131115,-0.00103202,-0.00 006772,-0.00001506,-0.00005856,0.00007796,0.00006198,0.00007626,0.0004 9024,-0.00014330,0.00091499,-0.00007335,-0.00011666,0.00005932,0.02040 741,0.00077270,0.01240307,0.00019034,-0.00287446,-0.00105666,0.0000067 8,-0.00003098,-0.00001613,-0.02151385,-0.01437924,-0.02005383,-0.02481 171,-0.03912652,-0.01602585,-0.00041457,-0.00007493,-0.00020289,-0.000 53746,-0.00051725,-0.00047310,0.02348635,0.05751134,-0.00024150,-0.000 11535,0.00010674,-0.00343061,-0.00089224,0.00515288,-0.00023989,-0.000 26532,0.00001126,0.00053441,0.00021819,-0.00019587,0.00121321,0.000840 67,-0.00124272,0.00027572,0.00020286,-0.00042591,-0.01638733,0.0049781 5,-0.00410770,-0.00056389,-0.00118118,0.00107215,-0.00002735,-0.000043 29,0.00001190,-0.01367215,-0.01252787,-0.00603485,-0.08271236,-0.01626 930,-0.10064701,0.00002420,-0.00002518,-0.00029931,0.00026137,-0.00013 537,0.00001830,0.11515789,0.02511766,0.10636675,0.00710171,-0.00617380 ,-0.00161088,-0.00474554,0.00648415,0.00058696,-0.02552889,-0.00738261 ,-0.00217588,-0.00184056,0.00219982,0.00029738,-0.00002107,-0.00005527 ,0.00019794,-0.00111627,-0.00172729,0.00093963,0.00149202,-0.00009884, 0.00126441,0.00279219,-0.00132611,0.00118242,-0.00005032,0.00294755,0. 00259168,-0.00160736,-0.00145000,-0.00133892,-0.00004364,0.00230648,0. 00025254,-0.00042425,-0.00007862,0.00024062,0.00001992,-0.00011580,0.0 0015411,-0.00011672,-0.00001185,0.00006674,0.08894315,-0.03425676,-0.0 0666653,0.01133077,0.01607608,-0.02258940,0.00130841,0.01892054,0.0136 7759,0.01156355,-0.02633411,-0.01187434,0.01221389,-0.00004682,0.00017 859,0.00030507,-0.00092971,-0.00105190,-0.00162137,-0.00788044,0.00149 072,-0.00550997,-0.00698565,0.00188520,-0.00396557,0.00398059,0.000485 30,-0.00634754,0.00355602,0.00645793,0.00418104,0.00335793,-0.00797621 ,-0.00010575,0.00067039,0.00066445,-0.00020033,0.00015549,-0.00002507, 0.00001068,-0.00040475,-0.00007650,-0.00026251,0.00709709,0.69702906,- 0.01886322,0.00088247,0.00715639,0.00989908,-0.01826523,-0.00003096,0. 03855986,0.01140680,0.01869867,-0.04101319,-0.00063629,0.00863795,-0.0 0014676,0.00041224,0.00043652,0.00114996,0.00243181,-0.00232760,-0.004 13884,0.00143253,-0.00307853,-0.00848332,0.00483630,-0.00688654,0.0034 1322,-0.00425313,-0.00572743,0.00373364,0.00613868,0.00434780,0.001111 32,-0.00618778,-0.00167283,-0.00027175,-0.00062437,0.00033788,0.000285 33,-0.00072626,0.00035709,0.00026767,0.00013722,0.00059311,0.04004977, -0.21860981,0.20572617,0.03448370,-0.00251914,-0.00972264,-0.03570449, 0.03333431,0.00189868,-0.02256031,-0.01377317,-0.01365222,0.03211622,0 .00481107,-0.00769707,0.00001656,0.00024233,-0.00019014,-0.00435201,-0 .00411984,0.01014121,0.00949300,-0.00279394,0.00757388,0.00683255,-0.0 0306292,0.00482440,-0.00146038,-0.00080649,0.00160048,-0.00435464,-0.0 0713711,-0.00479908,-0.00335980,0.00964925,0.00048677,0.00000854,-0.00 023160,-0.00013153,0.00008448,-0.00002229,-0.00007309,0.00043083,0.000 10791,0.00010460,-0.03512391,-0.05277368,0.01547385,0.02613122,0.05121 831,-0.00289249,-0.01578746,-0.02796716,0.03838095,-0.00326386,-0.0269 5658,-0.01963296,-0.02068602,0.04239099,-0.00266803,-0.02151155,0.0000 2093,-0.00026604,-0.00023058,-0.00357572,-0.00393287,0.01053059,0.0117 7348,-0.00263892,0.00835213,0.00955099,-0.00395040,0.00630875,-0.00075 044,-0.00026442,0.00143660,-0.00519622,-0.00927727,-0.00601671,-0.0039 6762,0.01163686,0.00078446,-0.00011127,-0.00013602,0.00002355,-0.00020 892,0.00028225,-0.00012787,0.00024183,0.00001500,0.00008092,-0.0622242 8,-0.38304083,0.01218560,0.03004126,0.40213190,-0.01366709,0.00444615, -0.00285434,0.01411525,-0.01594768,0.00183767,0.00869894,0.00691063,0. 00498595,-0.00819599,-0.00718234,0.00033855,0.00017805,-0.00028412,-0. 00019886,0.00445115,0.00511852,-0.01127712,-0.00464537,0.00112316,-0.0 0304757,-0.00210818,0.00104691,-0.00135519,0.00074473,0.00030398,-0.00 070157,0.00185918,0.00249600,0.00179738,0.00137736,-0.00398862,-0.0000 2667,0.00005118,0.00016232,-0.00001426,-0.00014367,0.00020442,-0.00005 491,-0.00016289,-0.00007566,-0.00023447,0.00005865,-0.04641891,-0.0225 8821,-0.00187295,0.03293934,0.03567033,0.00136633,0.00072505,-0.000212 10,-0.00120700,0.00089867,-0.00000667,-0.00343785,-0.00038795,-0.00163 651,0.00815719,-0.00241039,-0.00022467,0.00004545,-0.00000031,-0.00008 696,0.00016775,-0.00008139,0.00035697,0.00031722,-0.00031095,0.0001733 5,0.00029665,-0.00081520,0.00165110,-0.00030321,0.00007646,0.00003638, -0.00024152,-0.00074073,-0.00054366,-0.00016522,0.00040435,0.00034889, 0.00039618,0.00025409,-0.00033434,0.00002288,0.00019070,-0.00016776,0. 00000587,-0.00001436,-0.00015754,-0.02942422,0.07630521,-0.04882216,0. 00111942,-0.01082038,-0.00082751,0.02356525,-0.00279907,-0.00038327,0. 00093130,0.00022783,-0.00230431,0.00011730,0.00489443,0.00097345,0.004 73773,-0.00931672,0.00138071,0.00595179,0.00005230,0.00012388,0.000008 75,-0.00018770,0.00020185,-0.00043177,0.00011913,0.00033946,0.00000081 ,-0.00085815,0.00141049,-0.00122352,-0.00035168,-0.00155347,0.00005253 ,0.00042360,0.00058110,0.00042230,-0.00058665,-0.00039374,-0.00049426, -0.00040528,-0.00070089,0.00012464,0.00010907,-0.00033749,0.00012526,0 .00031480,0.00008967,0.00029072,0.06199037,-0.28993825,0.20510523,0.00 959844,-0.02062471,0.01941387,-0.06329758,0.31031031,0.00043939,0.0002 3718,-0.00037043,0.00030340,0.00130606,0.00009173,-0.00462192,-0.00022 898,-0.00443563,0.00909362,0.00285448,-0.01008951,0.00002365,-0.000215 27,-0.00017255,0.00033926,-0.00016928,0.00018731,-0.00021539,-0.000091 15,-0.00006073,0.00157867,-0.00093916,0.00130344,-0.00014682,0.0006031 6,0.00074582,-0.00033828,-0.00079426,-0.00045684,0.00029949,0.00035927 ,0.00059132,-0.00001330,0.00029815,-0.00008135,-0.00017318,0.00037742, -0.00017960,-0.00023859,-0.00008321,-0.00035467,-0.05057246,0.23879207 ,-0.18534199,-0.00527878,-0.00798122,-0.00241442,0.04953362,-0.2335810 4,0.20034168,0.00334457,-0.00112321,-0.00173590,-0.00339522,0.00309449 ,0.00063066,-0.03011604,0.01206659,-0.02468831,-0.07974596,0.06613179, -0.05255498,-0.00000704,-0.00007321,0.00002037,0.00036079,-0.00046243, 0.00045902,0.00102338,-0.00016960,0.00081218,0.00144645,-0.00110355,-0 .00294617,0.00450662,0.00194447,-0.00174162,-0.00116183,-0.00091570,-0 .00096423,-0.00025810,0.00137111,0.00011435,0.00010010,-0.00006655,-0. 00001950,-0.00030054,0.00000770,0.00016034,-0.00002527,-0.00002039,-0. 00005671,0.00018804,0.00067971,0.00789296,-0.00287351,-0.00228545,0.00 054664,-0.00075763,-0.00003511,0.00001593,0.10756439,-0.00255712,-0.00 083083,-0.00094552,0.00096224,-0.00165501,-0.00003315,0.00401356,0.006 64145,0.00191395,0.06773120,-0.11772939,0.06456382,0.00004138,0.000075 49,0.00002523,0.00028046,0.00049145,0.00034333,-0.00081174,0.00008022, -0.00035417,-0.00164214,0.00016514,-0.00066341,0.01099734,-0.02183321, 0.00822928,0.00018441,0.00098810,0.00045306,0.00038851,-0.00073345,0.0 0003965,-0.00001501,-0.00005414,-0.00001593,0.00008662,-0.00010418,-0. 00002208,-0.00001025,0.00000503,-0.00002009,-0.00215327,0.00136757,0.0 0318447,0.00095216,-0.00015939,0.00015165,0.00023720,0.00045524,-0.000 29080,-0.07887099,0.13259956,-0.00452019,-0.00056015,0.00045915,0.0024 3243,-0.00376483,-0.00189448,-0.01339263,0.01201484,-0.00558666,-0.065 13682,0.06628684,-0.08324681,0.00005328,-0.00000940,-0.00000609,0.0003 1256,-0.00037732,0.00002326,-0.00114218,0.00043718,-0.00063275,-0.0045 0291,-0.00040114,0.00255527,-0.00045702,-0.00012477,0.00617300,0.00075 207,0.00121094,0.00095628,0.00033289,-0.00142166,-0.00002301,0.0000041 0,0.00001737,0.00003706,0.00023946,0.00010412,-0.00039774,-0.00004128, -0.00001348,-0.00000928,0.00676994,0.00103846,-0.01975040,0.00275886,0 .00390468,-0.00070017,0.00128879,-0.00150557,0.00091634,0.07436200,-0. 07674134,0.10092872,-0.03769130,-0.00871240,-0.00118609,0.00148971,0.0 2299498,0.00701912,0.00105658,0.00204668,-0.00407204,-0.00045922,-0.00 039468,0.00032295,-0.00061813,0.00014535,-0.00048206,0.00130890,-0.011 26646,-0.01269828,-0.00223393,0.00082981,0.00110341,-0.00047208,0.0005 7427,0.00029851,-0.00013243,-0.00003372,0.00022933,0.00020685,0.000347 91,0.00034182,0.00020805,-0.00056970,-0.00000445,0.00000833,0.00011343 ,-0.00015459,0.00002230,-0.00000198,-0.00004024,0.00008124,0.00003449, -0.00014862,-0.00049367,-0.00118649,-0.00009210,-0.00093028,-0.0011779 7,-0.00045628,0.00007474,0.00011071,-0.00003151,0.00010631,0.00018607, -0.00011229,0.03846847,-0.00654983,-0.17807892,-0.07917191,0.01102145, -0.03123565,-0.01084824,0.00201850,-0.00144167,-0.00269404,0.00111084, 0.00025882,0.00008103,0.00041703,0.00029371,0.00017011,-0.00219589,-0. 00217152,-0.00792834,0.00100799,-0.00100430,0.00159716,0.00000621,-0.0 0035560,0.00048973,-0.00016957,-0.00024592,0.00017278,-0.00023391,-0.0 0048991,-0.00024793,-0.00063946,0.00044879,-0.00017932,0.00010017,-0.0 0008610,-0.00010404,0.00006175,-0.00004399,-0.00003074,0.00019202,0.00 011904,0.00000800,-0.00022635,0.00000450,0.00115226,-0.00149769,-0.002 96660,-0.00042020,-0.00021278,0.00037198,-0.00045567,-0.00017023,0.000 23013,-0.00009457,-0.00404007,0.21639358,0.00177331,-0.08291131,-0.084 25775,-0.00205267,0.00054142,0.00474981,-0.00381474,-0.00187214,0.0030 0485,0.00171239,0.00012276,-0.00058386,-0.00040127,0.00016429,0.000159 62,-0.00827867,-0.01674160,-0.00803113,0.00217397,0.00089072,-0.000621 11,0.00065175,-0.00013191,-0.00012881,0.00008043,-0.00020199,-0.000184 72,-0.00030217,-0.00062292,-0.00047174,-0.00049576,0.00086532,-0.00010 946,-0.00007250,-0.00006192,0.00012652,-0.00001300,-0.00003722,0.00003 716,-0.00005260,-0.00000094,0.00021927,0.00104871,0.00229651,0.0011162 7,-0.00144429,-0.00094351,0.00083687,-0.00037074,-0.00004198,-0.000225 06,-0.00030642,0.00018244,0.00019762,0.01016362,0.09850379,0.08416571| |-0.00000042,-0.00000616,0.00000381,-0.00000268,0.00000601,-0.00000403 ,-0.00000029,-0.00000002,-0.00000064,-0.00000145,0.00000036,0.00000466 ,-0.00000016,-0.00000008,0.00000033,0.00000044,-0.00000031,0.00000112, 0.00000014,-0.00000074,0.00000113,0.00000047,-0.00000058,0.00000051,0. 00000036,0.00000009,-0.00000082,-0.00000098,-0.00000035,-0.00000005,-0 .00000010,0.00000126,-0.00000051,0.00000050,0.00000012,-0.00000063,0.0 0000012,-0.00000003,-0.00000020,-0.00000015,0.,0.00000024,-0.00000047, 0.00000112,-0.00000230,0.00000288,0.00000023,-0.00000292,0.00000031,-0 .00000023,0.00000010,-0.00000032,-0.00000093,0.00000063,0.00000177,0.0 0000021,-0.00000042|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 12:15:53 2018.