Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2220. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da2_endo_transitionstate.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 -2.0881 0.88652 -1.6061 C -1.60544 1.58684 -0.51018 C 0.179 0.4982 -2.29822 C -1.1831 0.31204 -2.52212 H -3.15494 0.87816 -1.83146 H -1.54173 -0.12542 -3.44733 C -0.28385 1.23866 0.05622 C 0.68051 0.64086 -0.90489 H 0.91285 0.26236 -3.07132 H -2.29076 2.11484 0.15361 O 0.31681 2.40748 -2.49304 O -1.92367 3.69422 -1.98168 S -0.58145 3.28505 -1.72601 C -0.00413 1.43955 1.35264 C 1.91421 0.23369 -0.57665 H 2.31658 0.30026 0.42507 H 2.60985 -0.19291 -1.28505 H 0.94368 1.19163 1.8062 H -0.70428 1.87616 2.04953 Add virtual bond connecting atoms O11 and C3 Dist= 3.64D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.9241 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.487 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.34 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4263 calculate D2E/DX2 analytically ! ! R16 R(14,18) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.08 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7093 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5001 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3781 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6338 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.4433 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 116.2526 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 119.5397 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 120.9741 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 100.742 calculate D2E/DX2 analytically ! ! A10 A(8,3,9) 117.2155 calculate D2E/DX2 analytically ! ! A11 A(8,3,11) 88.5976 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 95.423 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9545 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4216 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9616 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 115.2463 calculate D2E/DX2 analytically ! ! A17 A(2,7,14) 121.4036 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 123.3435 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 115.1684 calculate D2E/DX2 analytically ! ! A20 A(3,8,15) 120.7076 calculate D2E/DX2 analytically ! ! A21 A(7,8,15) 124.1199 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 119.6878 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 130.7 calculate D2E/DX2 analytically ! ! A24 A(7,14,18) 123.6916 calculate D2E/DX2 analytically ! ! A25 A(7,14,19) 123.2968 calculate D2E/DX2 analytically ! ! A26 A(18,14,19) 113.0093 calculate D2E/DX2 analytically ! ! A27 A(8,15,16) 123.415 calculate D2E/DX2 analytically ! ! A28 A(8,15,17) 123.5077 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 113.0771 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -28.1607 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 174.2314 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 159.2561 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 1.6482 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -1.2806 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -172.0434 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 171.3862 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.6235 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 27.2665 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,14) -151.8345 calculate D2E/DX2 analytically ! ! D11 D(10,2,7,8) -174.2147 calculate D2E/DX2 analytically ! ! D12 D(10,2,7,14) 6.6843 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,1) 30.485 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,6) -158.8045 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -167.1045 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 3.6061 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,1) -64.0389 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,6) 106.6716 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,7) -29.3636 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,15) 149.9283 calculate D2E/DX2 analytically ! ! D21 D(9,3,8,7) 167.5755 calculate D2E/DX2 analytically ! ! D22 D(9,3,8,15) -13.1325 calculate D2E/DX2 analytically ! ! D23 D(11,3,8,7) 72.1981 calculate D2E/DX2 analytically ! ! D24 D(11,3,8,15) -108.5099 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,13) 51.9755 calculate D2E/DX2 analytically ! ! D26 D(8,3,11,13) -67.8478 calculate D2E/DX2 analytically ! ! D27 D(9,3,11,13) 174.9451 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,3) 0.7742 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,15) -178.4905 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,3) 179.8557 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,15) 0.591 calculate D2E/DX2 analytically ! ! D32 D(2,7,14,18) 179.4573 calculate D2E/DX2 analytically ! ! D33 D(2,7,14,19) -1.1358 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,18) 0.4306 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,19) 179.8376 calculate D2E/DX2 analytically ! ! D36 D(3,8,15,16) -178.8785 calculate D2E/DX2 analytically ! ! D37 D(3,8,15,17) 1.2421 calculate D2E/DX2 analytically ! ! D38 D(7,8,15,16) 0.3474 calculate D2E/DX2 analytically ! ! D39 D(7,8,15,17) -179.532 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,12) -82.36 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088095 0.886519 -1.606097 2 6 0 -1.605444 1.586837 -0.510179 3 6 0 0.178997 0.498197 -2.298224 4 6 0 -1.183096 0.312037 -2.522122 5 1 0 -3.154944 0.878160 -1.831455 6 1 0 -1.541733 -0.125421 -3.447332 7 6 0 -0.283850 1.238664 0.056222 8 6 0 0.680512 0.640862 -0.904892 9 1 0 0.912852 0.262363 -3.071317 10 1 0 -2.290756 2.114837 0.153612 11 8 0 0.316811 2.407476 -2.493043 12 8 0 -1.923675 3.694217 -1.981682 13 16 0 -0.581450 3.285050 -1.726015 14 6 0 -0.004133 1.439549 1.352639 15 6 0 1.914210 0.233694 -0.576645 16 1 0 2.316581 0.300256 0.425074 17 1 0 2.609846 -0.192914 -1.285053 18 1 0 0.943683 1.191630 1.806201 19 1 0 -0.704277 1.876156 2.049526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387239 0.000000 3 C 2.401986 2.750722 0.000000 4 C 1.410019 2.418968 1.392869 0.000000 5 H 1.090423 2.156141 3.387832 2.164648 0.000000 6 H 2.170871 3.400405 2.161078 1.084437 2.494129 7 C 2.478429 1.479407 2.511162 2.883598 3.454920 8 C 2.866569 2.505247 1.487698 2.489296 3.952917 9 H 3.397370 3.828247 1.091711 2.167275 4.296909 10 H 2.155554 1.090438 3.837278 3.411239 2.493328 11 O 2.980529 2.881018 1.924134 2.577097 3.850921 12 O 2.837475 2.589912 3.838746 3.504237 3.077137 13 S 2.835015 2.326102 2.944869 3.136012 3.525210 14 C 3.660992 2.460891 3.774716 4.204166 4.514557 15 C 4.183826 3.771390 2.458609 3.658459 5.261769 16 H 4.885748 4.232289 3.467679 4.575352 5.946720 17 H 4.831035 4.640756 2.722715 4.021408 5.888850 18 H 4.574773 3.466966 4.232246 4.902169 5.489039 19 H 4.032110 2.729083 4.645629 4.855481 4.697210 6 7 8 9 10 6 H 0.000000 7 C 3.964579 0.000000 8 C 3.462595 1.486977 0.000000 9 H 2.513315 3.488088 2.211479 0.000000 10 H 4.306575 2.191994 3.481589 4.908659 0.000000 11 O 3.283355 2.868042 2.403211 2.300255 3.726906 12 O 4.108972 3.587732 4.155026 4.583755 2.681170 13 S 3.939085 2.729950 3.042782 3.630346 2.797163 14 C 5.277601 1.341378 2.490599 4.668834 2.668769 15 C 4.507033 2.498390 1.339979 2.688294 4.664088 16 H 5.483003 2.789068 2.135777 3.767843 4.959228 17 H 4.681412 3.495985 2.135893 2.505554 5.604585 18 H 5.959155 2.138101 2.778962 4.965347 3.747660 19 H 5.909576 2.134576 3.488864 5.607358 2.483621 11 12 13 14 15 11 O 0.000000 12 O 2.633813 0.000000 13 S 1.471511 1.426306 0.000000 14 C 3.978588 4.459358 3.635558 0.000000 15 C 3.309016 5.355251 4.106111 2.975948 0.000000 16 H 4.117628 5.940641 4.683456 2.746648 1.081561 17 H 3.671413 6.012312 4.740786 4.056506 1.080622 18 H 4.511624 5.369613 4.380067 1.079600 2.745455 19 H 4.686134 4.587255 4.031721 1.080037 4.055975 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141707 3.774774 0.000000 19 H 3.774637 5.136524 1.800987 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 -0.688559 -0.338682 1.715579 2 6 0 -0.329694 0.837471 1.073463 3 6 0 0.655942 -1.554921 0.139946 4 6 0 -0.178721 -1.569951 1.254932 5 1 0 -1.452231 -0.333503 2.493911 6 1 0 -0.548611 -2.504384 1.662389 7 6 0 0.974798 0.924218 0.381061 8 6 0 1.515839 -0.368331 -0.116625 9 1 0 0.909814 -2.478238 -0.384332 10 1 0 -0.788323 1.784774 1.358652 11 8 0 -0.556542 -0.908464 -1.207001 12 8 0 -2.536200 0.541320 -0.249895 13 16 0 -1.322306 0.324931 -0.966825 14 6 0 1.615052 2.094527 0.240543 15 6 0 2.693920 -0.499276 -0.741542 16 1 0 3.361038 0.329812 -0.934782 17 1 0 3.074362 -1.442850 -1.105792 18 1 0 2.571130 2.199008 -0.249902 19 1 0 1.220193 3.033300 0.600087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5140982 0.9880450 0.9085920 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 350.0872589410 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) = 0.146483246301E-01 A.U. after 21 cycles NFock= 20 Conv=0.43D-08 -V/T= 1.0004 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=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.01D-04 Max=1.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.96D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=1.19D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.43D-06 Max=2.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.58D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.45D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.11D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.62D-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 -- -1.17475 -1.10319 -1.07472 -1.01438 -0.99009 Alpha occ. eigenvalues -- -0.89676 -0.84777 -0.77202 -0.74942 -0.71456 Alpha occ. eigenvalues -- -0.63194 -0.60746 -0.59981 -0.58947 -0.54987 Alpha occ. eigenvalues -- -0.54074 -0.52356 -0.51875 -0.51209 -0.48915 Alpha occ. eigenvalues -- -0.46962 -0.45499 -0.44518 -0.43567 -0.42359 Alpha occ. eigenvalues -- -0.39906 -0.37369 -0.35167 -0.30946 Alpha virt. eigenvalues -- -0.02936 -0.01746 0.01531 0.02989 0.04696 Alpha virt. eigenvalues -- 0.07897 0.10219 0.13348 0.13827 0.15232 Alpha virt. eigenvalues -- 0.16809 0.17451 0.18921 0.19659 0.20697 Alpha virt. eigenvalues -- 0.21046 0.21190 0.21621 0.21995 0.22487 Alpha virt. eigenvalues -- 0.22689 0.23143 0.23737 0.27204 0.28206 Alpha virt. eigenvalues -- 0.28679 0.29425 0.32287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.952329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.379699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.870352 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.371395 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855839 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827723 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 3.902444 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.012099 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857035 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823194 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.616767 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.635332 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.799052 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.407667 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.328710 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840075 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842489 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839641 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838159 Mulliken charges: 1 1 C 0.047671 2 C -0.379699 3 C 0.129648 4 C -0.371395 5 H 0.144161 6 H 0.172277 7 C 0.097556 8 C -0.012099 9 H 0.142965 10 H 0.176806 11 O -0.616767 12 O -0.635332 13 S 1.200948 14 C -0.407667 15 C -0.328710 16 H 0.159925 17 H 0.157511 18 H 0.160359 19 H 0.161841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.191832 2 C -0.202893 3 C 0.272614 4 C -0.199118 7 C 0.097556 8 C -0.012099 11 O -0.616767 12 O -0.635332 13 S 1.200948 14 C -0.085467 15 C -0.011274 APT charges: 1 1 C 0.047671 2 C -0.379699 3 C 0.129648 4 C -0.371395 5 H 0.144161 6 H 0.172277 7 C 0.097556 8 C -0.012099 9 H 0.142965 10 H 0.176806 11 O -0.616767 12 O -0.635332 13 S 1.200948 14 C -0.407667 15 C -0.328710 16 H 0.159925 17 H 0.157511 18 H 0.160359 19 H 0.161841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.191832 2 C -0.202893 3 C 0.272614 4 C -0.199118 7 C 0.097556 8 C -0.012099 11 O -0.616767 12 O -0.635332 13 S 1.200948 14 C -0.085467 15 C -0.011274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9678 Y= -0.0281 Z= -0.8856 Tot= 2.1581 N-N= 3.500872589410D+02 E-N=-6.284797422063D+02 KE=-3.453861699031D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.574 -16.724 99.148 -24.289 3.192 66.551 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 0.000452333 0.000674774 0.002310391 2 6 0.006978694 -0.009698198 0.008574970 3 6 -0.002747372 -0.003153478 -0.000102148 4 6 0.005897312 0.002008120 -0.001464781 5 1 -0.000794377 0.000829337 -0.000303842 6 1 -0.000169519 0.000058752 -0.000128859 7 6 -0.001941249 -0.000341972 0.001030674 8 6 0.000915632 -0.002492514 0.001625521 9 1 -0.000074488 0.000245372 -0.000147276 10 1 -0.000828279 0.000485015 -0.001010372 11 8 -0.001519603 0.005571051 -0.003612884 12 8 -0.000145576 0.016790836 -0.010326463 13 16 -0.006737223 -0.011603131 0.003140421 14 6 0.001099642 0.001922095 0.000267469 15 6 0.000273972 0.000171821 0.000359362 16 1 -0.000067940 -0.000171759 -0.000158530 17 1 -0.000092561 -0.000063566 0.000015019 18 1 -0.000528745 -0.000268084 0.000006488 19 1 0.000029347 -0.000964473 -0.000075162 ------------------------------------------------------------------- Cartesian Forces: Max 0.016790836 RMS 0.004039970 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043956710 RMS 0.007890529 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10795 0.00174 0.00427 0.01059 0.01226 Eigenvalues --- 0.01357 0.01709 0.01888 0.01923 0.02007 Eigenvalues --- 0.02492 0.02982 0.03179 0.04281 0.04410 Eigenvalues --- 0.04718 0.07341 0.07755 0.08517 0.08592 Eigenvalues --- 0.09987 0.10359 0.10619 0.10763 0.10835 Eigenvalues --- 0.12864 0.13431 0.14676 0.15061 0.15932 Eigenvalues --- 0.17373 0.19593 0.25935 0.26465 0.26834 Eigenvalues --- 0.26928 0.27280 0.27875 0.27925 0.28085 Eigenvalues --- 0.33943 0.36928 0.38623 0.38959 0.45743 Eigenvalues --- 0.49775 0.53015 0.63189 0.75698 0.77021 Eigenvalues --- 1.27273 Eigenvectors required to have negative eigenvalues: R9 D40 R14 A23 D26 1 -0.63289 -0.33245 0.23841 -0.21926 -0.18515 D25 R1 R2 D27 D9 1 -0.17505 0.17501 -0.15905 -0.15235 0.15111 RFO step: Lambda0=5.498808729D-04 Lambda=-1.40084247D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.07557764 RMS(Int)= 0.01382440 Iteration 2 RMS(Cart)= 0.02766587 RMS(Int)= 0.00102276 Iteration 3 RMS(Cart)= 0.00120880 RMS(Int)= 0.00032016 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00032015 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62150 0.00258 0.00000 -0.01180 -0.01176 2.60974 R2 2.66455 0.00420 0.00000 0.02574 0.02577 2.69032 R3 2.06060 0.00083 0.00000 0.00461 0.00461 2.06521 R4 2.79567 -0.00667 0.00000 -0.00222 -0.00238 2.79330 R5 2.06063 0.00014 0.00000 0.00195 0.00195 2.06258 R6 2.63214 -0.00627 0.00000 -0.03537 -0.03538 2.59676 R7 2.81134 0.00510 0.00000 -0.00635 -0.00622 2.80512 R8 2.06304 0.00000 0.00000 -0.00180 -0.00180 2.06124 R9 3.63609 0.01117 0.00000 0.25038 0.25038 3.88647 R10 2.04929 0.00014 0.00000 0.00421 0.00421 2.05350 R11 2.80998 -0.00307 0.00000 0.00244 0.00241 2.81239 R12 2.53484 0.00042 0.00000 -0.00024 -0.00024 2.53460 R13 2.53219 0.00018 0.00000 0.00184 0.00184 2.53403 R14 2.78075 0.00355 0.00000 -0.01968 -0.01968 2.76107 R15 2.69533 0.00680 0.00000 0.01849 0.01849 2.71382 R16 2.04015 -0.00040 0.00000 -0.00010 -0.00010 2.04005 R17 2.04097 -0.00046 0.00000 -0.00121 -0.00121 2.03976 R18 2.04385 -0.00018 0.00000 -0.00096 -0.00096 2.04290 R19 2.04208 -0.00004 0.00000 0.00045 0.00045 2.04253 A1 2.08932 0.00234 0.00000 0.00780 0.00747 2.09680 A2 2.10312 -0.00103 0.00000 0.00116 0.00125 2.10437 A3 2.08354 -0.00097 0.00000 -0.01048 -0.01034 2.07320 A4 2.08800 0.00177 0.00000 0.00561 0.00497 2.09297 A5 2.10213 -0.00160 0.00000 -0.00189 -0.00192 2.10021 A6 2.02899 0.00033 0.00000 0.00788 0.00798 2.03697 A7 2.08636 -0.00218 0.00000 0.01633 0.01487 2.10123 A8 2.11140 0.00598 0.00000 0.01455 0.01335 2.12475 A9 1.75828 -0.00229 0.00000 -0.05647 -0.05623 1.70205 A10 2.04580 -0.00489 0.00000 -0.00669 -0.00779 2.03801 A11 1.54632 0.01528 0.00000 -0.01554 -0.01505 1.53127 A12 1.66545 -0.00956 0.00000 -0.00848 -0.00842 1.65703 A13 2.05869 -0.00315 0.00000 0.00679 0.00643 2.06512 A14 2.10175 0.00270 0.00000 -0.01584 -0.01573 2.08602 A15 2.11118 0.00087 0.00000 0.01017 0.01037 2.12155 A16 2.01143 -0.00398 0.00000 0.00194 0.00151 2.01294 A17 2.11889 0.00228 0.00000 -0.00291 -0.00271 2.11618 A18 2.15275 0.00169 0.00000 0.00092 0.00114 2.15389 A19 2.01007 0.00567 0.00000 0.01282 0.01269 2.02275 A20 2.10674 -0.00272 0.00000 -0.00514 -0.00507 2.10167 A21 2.16630 -0.00296 0.00000 -0.00775 -0.00770 2.15861 A22 2.08895 0.04396 0.00000 -0.05864 -0.05864 2.03030 A23 2.28114 0.00100 0.00000 -0.12214 -0.12214 2.15901 A24 2.15883 0.00010 0.00000 -0.00047 -0.00051 2.15832 A25 2.15193 0.00000 0.00000 0.00211 0.00208 2.15401 A26 1.97238 -0.00009 0.00000 -0.00151 -0.00154 1.97084 A27 2.15400 0.00011 0.00000 0.00230 0.00230 2.15630 A28 2.15562 -0.00010 0.00000 -0.00171 -0.00171 2.15391 A29 1.97357 -0.00001 0.00000 -0.00059 -0.00059 1.97298 D1 -0.49150 0.00200 0.00000 0.03883 0.03885 -0.45265 D2 3.04091 0.00045 0.00000 0.00319 0.00330 3.04421 D3 2.77954 -0.00097 0.00000 0.05326 0.05339 2.83293 D4 0.02877 -0.00252 0.00000 0.01762 0.01784 0.04661 D5 -0.02235 -0.00387 0.00000 0.02160 0.02170 -0.00065 D6 -3.00272 -0.00679 0.00000 0.01288 0.01317 -2.98956 D7 2.99125 -0.00095 0.00000 0.00818 0.00826 2.99951 D8 0.01088 -0.00387 0.00000 -0.00054 -0.00028 0.01060 D9 0.47589 -0.00165 0.00000 -0.04664 -0.04662 0.42927 D10 -2.65001 -0.00110 0.00000 -0.04308 -0.04293 -2.69294 D11 -3.04062 -0.00060 0.00000 -0.01456 -0.01446 -3.05508 D12 0.11666 -0.00005 0.00000 -0.01100 -0.01077 0.10589 D13 0.53206 0.00023 0.00000 -0.07350 -0.07368 0.45839 D14 -2.77166 0.00334 0.00000 -0.06725 -0.06749 -2.83915 D15 -2.91652 -0.00475 0.00000 0.01655 0.01724 -2.89929 D16 0.06294 -0.00164 0.00000 0.02280 0.02342 0.08636 D17 -1.11769 -0.01585 0.00000 -0.02616 -0.02594 -1.14363 D18 1.86177 -0.01274 0.00000 -0.01991 -0.01976 1.84201 D19 -0.51249 -0.00081 0.00000 0.06182 0.06212 -0.45037 D20 2.61674 -0.00199 0.00000 0.05627 0.05650 2.67325 D21 2.92474 0.00211 0.00000 -0.02841 -0.02785 2.89689 D22 -0.22921 0.00093 0.00000 -0.03396 -0.03346 -0.26267 D23 1.26010 0.00512 0.00000 -0.01072 -0.01066 1.24943 D24 -1.89386 0.00394 0.00000 -0.01627 -0.01628 -1.91013 D25 0.90714 -0.01584 0.00000 -0.05086 -0.05082 0.85632 D26 -1.18417 -0.01656 0.00000 -0.05981 -0.06024 -1.24440 D27 3.05337 -0.01288 0.00000 -0.05144 -0.05104 3.00232 D28 0.01351 -0.00004 0.00000 -0.00577 -0.00541 0.00811 D29 -3.11525 0.00118 0.00000 -0.00003 0.00038 -3.11486 D30 3.13907 -0.00060 0.00000 -0.00945 -0.00922 3.12985 D31 0.01031 0.00062 0.00000 -0.00371 -0.00343 0.00689 D32 3.13212 -0.00069 0.00000 -0.00827 -0.00834 3.12379 D33 -0.01982 0.00040 0.00000 0.00851 0.00844 -0.01139 D34 0.00752 -0.00004 0.00000 -0.00441 -0.00434 0.00317 D35 3.13876 0.00105 0.00000 0.01236 0.01243 -3.13200 D36 -3.12202 0.00074 0.00000 0.00725 0.00725 -3.11477 D37 0.02168 0.00054 0.00000 0.00612 0.00612 0.02780 D38 0.00606 -0.00049 0.00000 0.00133 0.00133 0.00740 D39 -3.13342 -0.00070 0.00000 0.00021 0.00020 -3.13322 D40 -1.43745 -0.03780 0.00000 -0.26276 -0.26276 -1.70021 Item Value Threshold Converged? Maximum Force 0.043957 0.000450 NO RMS Force 0.007891 0.000300 NO Maximum Displacement 0.600276 0.001800 NO RMS Displacement 0.080895 0.001200 NO Predicted change in Energy=-8.070530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080892 0.892610 -1.577878 2 6 0 -1.604724 1.553049 -0.462399 3 6 0 0.175473 0.456774 -2.278046 4 6 0 -1.171672 0.326084 -2.515519 5 1 0 -3.145616 0.912722 -1.823450 6 1 0 -1.547857 -0.064879 -3.457046 7 6 0 -0.273249 1.214008 0.082718 8 6 0 0.681379 0.619499 -0.892030 9 1 0 0.917071 0.249258 -3.050525 10 1 0 -2.294045 2.066452 0.210327 11 8 0 0.285753 2.501333 -2.471308 12 8 0 -1.917445 3.782753 -2.299334 13 16 0 -0.702251 3.276998 -1.724992 14 6 0 0.021425 1.416315 1.375466 15 6 0 1.921518 0.223047 -0.571039 16 1 0 2.332469 0.295338 0.426243 17 1 0 2.613971 -0.201365 -1.284231 18 1 0 0.974510 1.168593 1.817831 19 1 0 -0.673780 1.839580 2.084431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381017 0.000000 3 C 2.402368 2.769023 0.000000 4 C 1.423659 2.430695 1.374145 0.000000 5 H 1.092862 2.153329 3.382924 2.172455 0.000000 6 H 2.175359 3.404238 2.152215 1.086665 2.485392 7 C 2.475571 1.478150 2.519516 2.889016 3.460454 8 C 2.859217 2.506465 1.484405 2.481050 3.949610 9 H 3.401526 3.841578 1.090760 2.157541 4.295501 10 H 2.149655 1.091470 3.857665 3.423279 2.488477 11 O 2.997869 2.916995 2.056631 2.618730 3.836366 12 O 2.983310 2.905806 3.929744 3.542805 3.157839 13 S 2.758188 2.319612 3.004984 3.090822 3.401401 14 C 3.662820 2.457805 3.780555 4.213295 4.529550 15 C 4.181068 3.770290 2.452993 3.655057 5.264982 16 H 4.883748 4.227648 3.462929 4.575360 5.954133 17 H 4.829571 4.642280 2.714238 4.015641 5.891077 18 H 4.576296 3.464059 4.233362 4.908548 5.504529 19 H 4.035991 2.726738 4.654523 4.868070 4.715991 6 7 8 9 10 6 H 0.000000 7 C 3.973677 0.000000 8 C 3.466580 1.488251 0.000000 9 H 2.517899 3.487810 2.202664 0.000000 10 H 4.306855 2.196944 3.487408 4.924086 0.000000 11 O 3.304429 2.914230 2.488360 2.409543 3.746418 12 O 4.034993 3.869884 4.329038 4.591771 3.063644 13 S 3.857876 2.776290 3.109752 3.680551 2.782928 14 C 5.292425 1.341253 2.492388 4.664076 2.672382 15 C 4.522002 2.495276 1.340952 2.675341 4.666867 16 H 5.501511 2.784193 2.137527 3.754117 4.958639 17 H 4.696868 3.493976 2.136012 2.490447 5.609396 18 H 5.975627 2.137658 2.780428 4.954732 3.751489 19 H 5.924436 2.135092 3.490613 5.606042 2.487769 11 12 13 14 15 11 O 0.000000 12 O 2.554544 0.000000 13 S 1.461094 1.436090 0.000000 14 C 4.005596 4.781569 3.687640 0.000000 15 C 3.387821 5.513270 4.188363 2.970375 0.000000 16 H 4.177471 6.136172 4.767351 2.738346 1.081055 17 H 3.759564 6.118608 4.826034 4.051194 1.080860 18 H 4.543929 5.669946 4.450673 1.079548 2.738172 19 H 4.702486 4.953789 4.071693 1.079395 4.049725 16 17 18 19 16 H 0.000000 17 H 1.803241 0.000000 18 H 2.131465 3.766617 0.000000 19 H 3.764545 5.130560 1.799488 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 -0.622851 -0.238130 1.723946 2 6 0 -0.199373 0.906199 1.077119 3 6 0 0.647979 -1.574063 0.183932 4 6 0 -0.191046 -1.516762 1.270682 5 1 0 -1.392522 -0.186539 2.498085 6 1 0 -0.637993 -2.413201 1.691960 7 6 0 1.079348 0.903611 0.335639 8 6 0 1.537364 -0.430391 -0.139284 9 1 0 0.836027 -2.508042 -0.347178 10 1 0 -0.598574 1.880912 1.363268 11 8 0 -0.670123 -0.838305 -1.212850 12 8 0 -2.704838 0.415190 -0.310419 13 16 0 -1.375888 0.389700 -0.854108 14 6 0 1.771434 2.035419 0.138191 15 6 0 2.686171 -0.629764 -0.801588 16 1 0 3.382301 0.161647 -1.041905 17 1 0 3.011042 -1.599579 -1.151124 18 1 0 2.715906 2.076075 -0.383099 19 1 0 1.443540 3.001739 0.490050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5523474 0.9421833 0.8701063 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8602321090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 0.011165 -0.015825 0.015541 Ang= 2.85 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) = 0.691991565793E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737026 0.001160914 0.001434266 2 6 -0.000889065 -0.006594329 0.001772163 3 6 0.001641743 -0.006146851 0.001442890 4 6 0.000057356 0.000864781 -0.000369738 5 1 0.000132916 0.000142836 -0.000158257 6 1 -0.000056991 0.000465135 -0.000098681 7 6 0.000201689 0.000275785 -0.000331524 8 6 0.000686962 0.000208004 0.000814902 9 1 -0.000138047 -0.000079628 -0.000522864 10 1 -0.000096177 0.000002935 0.000059773 11 8 0.001674926 0.002895566 0.001544141 12 8 0.001086368 0.004710776 0.002447965 13 16 -0.003657866 0.001574635 -0.008221568 14 6 0.000212856 0.000770090 -0.000013567 15 6 0.000003305 0.000128949 0.000178435 16 1 -0.000000080 -0.000052931 -0.000054895 17 1 -0.000032511 0.000012323 0.000005556 18 1 -0.000052941 -0.000121199 0.000024392 19 1 -0.000037415 -0.000217792 0.000046611 ------------------------------------------------------------------- Cartesian Forces: Max 0.008221568 RMS 0.001982281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022043186 RMS 0.003379289 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11622 0.00179 0.00437 0.01064 0.01223 Eigenvalues --- 0.01707 0.01868 0.01920 0.01964 0.02078 Eigenvalues --- 0.02524 0.02981 0.04246 0.04404 0.04702 Eigenvalues --- 0.05376 0.07213 0.07852 0.08517 0.08594 Eigenvalues --- 0.09981 0.10376 0.10618 0.10763 0.10834 Eigenvalues --- 0.12340 0.13472 0.14672 0.15069 0.15932 Eigenvalues --- 0.17379 0.19567 0.25935 0.26464 0.26834 Eigenvalues --- 0.26928 0.27277 0.27872 0.27925 0.28085 Eigenvalues --- 0.33862 0.36893 0.38599 0.38956 0.45701 Eigenvalues --- 0.49792 0.53026 0.63167 0.75698 0.77021 Eigenvalues --- 1.26609 Eigenvectors required to have negative eigenvalues: R9 D40 R14 A23 R1 1 0.68350 0.25192 -0.23417 0.19213 -0.17344 D26 D25 R2 D9 D1 1 0.16891 0.15929 0.15836 -0.15805 0.15224 RFO step: Lambda0=7.349422260D-04 Lambda=-1.74225623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03057205 RMS(Int)= 0.00118505 Iteration 2 RMS(Cart)= 0.00129762 RMS(Int)= 0.00004985 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00004983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60974 -0.00119 0.00000 0.01117 0.01120 2.62095 R2 2.69032 0.00115 0.00000 -0.01496 -0.01495 2.67537 R3 2.06521 -0.00009 0.00000 -0.00033 -0.00033 2.06488 R4 2.79330 -0.00055 0.00000 0.00067 0.00071 2.79400 R5 2.06258 0.00010 0.00000 0.00223 0.00223 2.06481 R6 2.59676 0.00083 0.00000 0.01716 0.01714 2.61390 R7 2.80512 0.00147 0.00000 0.00223 0.00219 2.80731 R8 2.06124 0.00029 0.00000 0.00141 0.00141 2.06265 R9 3.88647 0.00948 0.00000 -0.06267 -0.06267 3.82380 R10 2.05350 -0.00006 0.00000 -0.00064 -0.00064 2.05286 R11 2.81239 -0.00031 0.00000 -0.00145 -0.00146 2.81093 R12 2.53460 0.00015 0.00000 0.00000 0.00000 2.53460 R13 2.53403 -0.00002 0.00000 -0.00072 -0.00072 2.53332 R14 2.76107 0.00213 0.00000 0.01473 0.01473 2.77580 R15 2.71382 -0.00024 0.00000 -0.00336 -0.00336 2.71046 R16 2.04005 -0.00001 0.00000 -0.00009 -0.00009 2.03996 R17 2.03976 -0.00003 0.00000 -0.00012 -0.00012 2.03964 R18 2.04290 -0.00005 0.00000 0.00018 0.00018 2.04308 R19 2.04253 -0.00003 0.00000 0.00014 0.00014 2.04267 A1 2.09680 -0.00014 0.00000 -0.00395 -0.00394 2.09285 A2 2.10437 0.00029 0.00000 -0.00201 -0.00202 2.10236 A3 2.07320 0.00000 0.00000 0.00622 0.00622 2.07942 A4 2.09297 0.00097 0.00000 0.00551 0.00549 2.09846 A5 2.10021 -0.00030 0.00000 -0.00779 -0.00788 2.09233 A6 2.03697 -0.00033 0.00000 -0.00493 -0.00504 2.03193 A7 2.10123 -0.00141 0.00000 0.00173 0.00177 2.10300 A8 2.12475 0.00118 0.00000 -0.00707 -0.00704 2.11770 A9 1.70205 0.00215 0.00000 -0.02966 -0.02971 1.67234 A10 2.03801 -0.00007 0.00000 0.00459 0.00451 2.04252 A11 1.53127 0.00449 0.00000 0.02612 0.02614 1.55741 A12 1.65703 -0.00529 0.00000 0.00958 0.00941 1.66644 A13 2.06512 0.00056 0.00000 -0.00193 -0.00198 2.06314 A14 2.08602 0.00009 0.00000 0.00604 0.00607 2.09208 A15 2.12155 -0.00043 0.00000 -0.00430 -0.00428 2.11727 A16 2.01294 -0.00008 0.00000 -0.00134 -0.00136 2.01158 A17 2.11618 -0.00002 0.00000 0.00130 0.00128 2.11746 A18 2.15389 0.00008 0.00000 0.00025 0.00023 2.15412 A19 2.02275 0.00079 0.00000 -0.00441 -0.00449 2.01827 A20 2.10167 -0.00023 0.00000 0.00175 0.00178 2.10346 A21 2.15861 -0.00058 0.00000 0.00277 0.00280 2.16140 A22 2.03030 0.02204 0.00000 0.01916 0.01916 2.04946 A23 2.15901 0.01027 0.00000 0.05875 0.05875 2.21775 A24 2.15832 -0.00002 0.00000 0.00000 0.00000 2.15832 A25 2.15401 0.00003 0.00000 0.00049 0.00048 2.15449 A26 1.97084 -0.00002 0.00000 -0.00053 -0.00054 1.97030 A27 2.15630 0.00007 0.00000 0.00001 0.00001 2.15631 A28 2.15391 -0.00005 0.00000 0.00021 0.00021 2.15412 A29 1.97298 -0.00001 0.00000 -0.00022 -0.00022 1.97276 D1 -0.45265 0.00154 0.00000 -0.00707 -0.00708 -0.45972 D2 3.04421 0.00051 0.00000 0.01720 0.01714 3.06136 D3 2.83293 0.00028 0.00000 -0.00971 -0.00969 2.82324 D4 0.04661 -0.00075 0.00000 0.01456 0.01453 0.06114 D5 -0.00065 -0.00095 0.00000 0.00677 0.00678 0.00613 D6 -2.98956 -0.00247 0.00000 0.00854 0.00855 -2.98100 D7 2.99951 0.00031 0.00000 0.00870 0.00870 3.00821 D8 0.01060 -0.00121 0.00000 0.01047 0.01047 0.02107 D9 0.42927 -0.00155 0.00000 -0.00437 -0.00441 0.42486 D10 -2.69294 -0.00065 0.00000 -0.01669 -0.01673 -2.70967 D11 -3.05508 -0.00057 0.00000 -0.02846 -0.02849 -3.08356 D12 0.10589 0.00033 0.00000 -0.04077 -0.04080 0.06509 D13 0.45839 -0.00042 0.00000 0.00496 0.00494 0.46333 D14 -2.83915 0.00119 0.00000 0.00411 0.00410 -2.83506 D15 -2.89929 -0.00207 0.00000 0.00135 0.00130 -2.89799 D16 0.08636 -0.00046 0.00000 0.00050 0.00045 0.08681 D17 -1.14363 -0.00673 0.00000 -0.00830 -0.00824 -1.15187 D18 1.84201 -0.00512 0.00000 -0.00916 -0.00908 1.83293 D19 -0.45037 0.00025 0.00000 -0.01620 -0.01621 -0.46658 D20 2.67325 -0.00068 0.00000 -0.00917 -0.00920 2.66405 D21 2.89689 0.00165 0.00000 -0.01137 -0.01134 2.88556 D22 -0.26267 0.00072 0.00000 -0.00434 -0.00433 -0.26700 D23 1.24943 0.00532 0.00000 -0.03523 -0.03523 1.21420 D24 -1.91013 0.00439 0.00000 -0.02820 -0.02822 -1.93835 D25 0.85632 -0.00328 0.00000 0.01920 0.01906 0.87538 D26 -1.24440 -0.00251 0.00000 0.01500 0.01527 -1.22913 D27 3.00232 -0.00279 0.00000 0.00839 0.00826 3.01059 D28 0.00811 0.00109 0.00000 0.01598 0.01594 0.02405 D29 -3.11486 0.00205 0.00000 0.00871 0.00869 -3.10617 D30 3.12985 0.00016 0.00000 0.02860 0.02856 -3.12477 D31 0.00689 0.00113 0.00000 0.02133 0.02131 0.02819 D32 3.12379 -0.00060 0.00000 0.00876 0.00877 3.13255 D33 -0.01139 -0.00030 0.00000 0.01612 0.01612 0.00474 D34 0.00317 0.00038 0.00000 -0.00455 -0.00456 -0.00138 D35 -3.13200 0.00068 0.00000 0.00280 0.00280 -3.12920 D36 -3.11477 0.00053 0.00000 -0.00377 -0.00377 -3.11854 D37 0.02780 0.00050 0.00000 -0.00517 -0.00517 0.02262 D38 0.00740 -0.00047 0.00000 0.00376 0.00376 0.01115 D39 -3.13322 -0.00050 0.00000 0.00235 0.00235 -3.13087 D40 -1.70021 -0.00874 0.00000 -0.10267 -0.10267 -1.80288 Item Value Threshold Converged? Maximum Force 0.022043 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.161446 0.001800 NO RMS Displacement 0.030380 0.001200 NO Predicted change in Energy=-5.223559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074123 0.887521 -1.591730 2 6 0 -1.594686 1.550616 -0.471879 3 6 0 0.187952 0.458841 -2.275989 4 6 0 -1.166669 0.328253 -2.523440 5 1 0 -3.139936 0.905297 -1.831915 6 1 0 -1.532916 -0.057564 -3.470602 7 6 0 -0.265962 1.212516 0.081487 8 6 0 0.689272 0.608466 -0.885596 9 1 0 0.928840 0.254749 -3.051114 10 1 0 -2.292242 2.046782 0.207181 11 8 0 0.241199 2.471010 -2.482791 12 8 0 -1.938088 3.868186 -2.251819 13 16 0 -0.749789 3.254613 -1.733429 14 6 0 0.030141 1.436549 1.370322 15 6 0 1.924185 0.201176 -0.559648 16 1 0 2.330819 0.267504 0.439919 17 1 0 2.616423 -0.228223 -1.270172 18 1 0 0.984028 1.197246 1.815471 19 1 0 -0.666410 1.864629 2.074965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386946 0.000000 3 C 2.401865 2.761264 0.000000 4 C 1.415746 2.426164 1.383214 0.000000 5 H 1.092686 2.157298 3.386940 2.169094 0.000000 6 H 2.171693 3.403292 2.157582 1.086328 2.488957 7 C 2.484898 1.478523 2.516297 2.894622 3.466297 8 C 2.865806 2.505049 1.485564 2.491097 3.955561 9 H 3.398233 3.834046 1.091508 2.162175 4.297045 10 H 2.151173 1.092652 3.852149 3.417097 2.485858 11 O 2.943152 2.874259 2.023469 2.564206 3.782482 12 O 3.055910 2.942320 4.017992 3.633179 3.224820 13 S 2.716075 2.282316 2.998344 3.059655 3.352877 14 C 3.674657 2.459019 3.778412 4.221617 4.537173 15 C 4.186016 3.769766 2.454939 3.664151 5.268754 16 H 4.890351 4.229342 3.464772 4.584496 5.957950 17 H 4.832133 4.640579 2.716836 4.023944 5.893733 18 H 4.588816 3.465055 4.233087 4.920040 5.513233 19 H 4.047350 2.728867 4.651556 4.874017 4.722538 6 7 8 9 10 6 H 0.000000 7 C 3.979398 0.000000 8 C 3.473322 1.487481 0.000000 9 H 2.516695 3.486841 2.207255 0.000000 10 H 4.304757 2.194905 3.486021 4.919679 0.000000 11 O 3.242983 2.901127 2.494167 2.389070 3.719441 12 O 4.130509 3.910614 4.404017 4.681354 3.080523 13 S 3.821201 2.774557 3.129187 3.681477 2.757532 14 C 5.301892 1.341254 2.491855 4.664055 2.668097 15 C 4.526826 2.496118 1.340574 2.683465 4.666106 16 H 5.506931 2.786538 2.137270 3.762050 4.959102 17 H 4.699791 3.494403 2.135851 2.500590 5.608317 18 H 5.987664 2.137618 2.780164 4.957318 3.747300 19 H 5.932872 2.135314 3.490092 5.604750 2.482967 11 12 13 14 15 11 O 0.000000 12 O 2.598989 0.000000 13 S 1.468889 1.434314 0.000000 14 C 3.995139 4.786094 3.680614 0.000000 15 C 3.418050 5.588163 4.225089 2.972933 0.000000 16 H 4.214758 6.199511 4.810032 2.743253 1.081149 17 H 3.794468 6.203851 4.865813 4.053706 1.080936 18 H 4.544153 5.675873 4.453490 1.079502 2.741759 19 H 4.686640 4.934822 4.054981 1.079332 4.052091 16 17 18 19 16 H 0.000000 17 H 1.803255 0.000000 18 H 2.137852 3.770659 0.000000 19 H 3.769292 5.132930 1.799078 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 -0.616086 -0.307793 1.704331 2 6 0 -0.210251 0.863324 1.081914 3 6 0 0.689540 -1.567669 0.130479 4 6 0 -0.162236 -1.558415 1.220283 5 1 0 -1.384910 -0.284820 2.480439 6 1 0 -0.593289 -2.477216 1.607718 7 6 0 1.071683 0.910022 0.346730 8 6 0 1.565785 -0.401617 -0.151332 9 1 0 0.892349 -2.485913 -0.423675 10 1 0 -0.619200 1.822807 1.407554 11 8 0 -0.659181 -0.838837 -1.190194 12 8 0 -2.749920 0.453979 -0.346288 13 16 0 -1.393994 0.373969 -0.807068 14 6 0 1.728059 2.065078 0.162393 15 6 0 2.725756 -0.563593 -0.803534 16 1 0 3.409794 0.246209 -1.016129 17 1 0 3.073837 -1.518689 -1.171031 18 1 0 2.669244 2.141579 -0.360716 19 1 0 1.375388 3.015387 0.533197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5702456 0.9381611 0.8566938 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6449466843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.011522 -0.000550 -0.007820 Ang= -1.60 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) = 0.655336127386E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001076767 0.000759148 0.002800897 2 6 -0.002520094 -0.004658080 0.000564556 3 6 -0.001861994 -0.001707202 -0.000560769 4 6 0.003980147 -0.000663194 -0.000096959 5 1 0.000116108 -0.000020338 0.000088789 6 1 0.000115247 0.000037438 0.000054610 7 6 0.000109938 0.000492986 -0.000506675 8 6 -0.000112558 0.000206605 -0.000525130 9 1 -0.000288109 -0.000219374 0.000115353 10 1 0.000017336 0.000107961 -0.000038772 11 8 -0.002127492 0.002829245 0.002089876 12 8 0.001854021 0.000514069 0.001093473 13 16 0.001810887 0.002418362 -0.005225909 14 6 -0.000075391 0.000006047 0.000072598 15 6 0.000097088 -0.000077924 0.000082142 16 1 -0.000020780 -0.000035693 -0.000029882 17 1 -0.000027892 0.000007566 0.000012391 18 1 0.000013298 -0.000052205 0.000003886 19 1 -0.000002993 0.000054583 0.000005525 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225909 RMS 0.001452473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016474794 RMS 0.002425269 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09712 -0.00284 0.00220 0.01054 0.01218 Eigenvalues --- 0.01707 0.01879 0.01920 0.02004 0.02314 Eigenvalues --- 0.02530 0.02977 0.04283 0.04404 0.04756 Eigenvalues --- 0.05776 0.07219 0.08326 0.08517 0.08617 Eigenvalues --- 0.09946 0.10371 0.10632 0.10765 0.10835 Eigenvalues --- 0.11428 0.13784 0.14687 0.15198 0.16011 Eigenvalues --- 0.17779 0.20137 0.25934 0.26464 0.26834 Eigenvalues --- 0.26928 0.27274 0.27872 0.27925 0.28084 Eigenvalues --- 0.33718 0.36902 0.38556 0.38974 0.45652 Eigenvalues --- 0.49782 0.53033 0.63129 0.75698 0.77021 Eigenvalues --- 1.24883 Eigenvectors required to have negative eigenvalues: R9 A23 D25 D26 R14 1 0.64007 0.24619 0.24522 0.24297 -0.21761 D9 D27 D10 D1 R1 1 -0.19825 0.19322 -0.18130 0.15522 -0.15460 RFO step: Lambda0=8.322324793D-04 Lambda=-2.91701686D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.09444183 RMS(Int)= 0.00939696 Iteration 2 RMS(Cart)= 0.01299146 RMS(Int)= 0.00064350 Iteration 3 RMS(Cart)= 0.00005404 RMS(Int)= 0.00064264 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62095 -0.00219 0.00000 0.00756 0.00784 2.62879 R2 2.67537 0.00215 0.00000 -0.01528 -0.01488 2.66050 R3 2.06488 -0.00013 0.00000 -0.00261 -0.00261 2.06226 R4 2.79400 0.00013 0.00000 0.00003 -0.00001 2.79399 R5 2.06481 0.00001 0.00000 -0.00166 -0.00166 2.06316 R6 2.61390 -0.00201 0.00000 0.01948 0.01958 2.63348 R7 2.80731 -0.00017 0.00000 0.01018 0.00987 2.81718 R8 2.06265 -0.00024 0.00000 0.00092 0.00092 2.06357 R9 3.82380 0.00598 0.00000 -0.27508 -0.27508 3.54872 R10 2.05286 -0.00010 0.00000 -0.00230 -0.00230 2.05056 R11 2.81093 0.00068 0.00000 0.00119 0.00079 2.81173 R12 2.53460 0.00007 0.00000 0.00069 0.00069 2.53530 R13 2.53332 0.00009 0.00000 -0.00232 -0.00232 2.53100 R14 2.77580 -0.00302 0.00000 0.01659 0.01659 2.79239 R15 2.71046 -0.00171 0.00000 -0.01006 -0.01006 2.70040 R16 2.03996 0.00002 0.00000 -0.00068 -0.00068 2.03928 R17 2.03964 0.00003 0.00000 -0.00006 -0.00006 2.03958 R18 2.04308 -0.00004 0.00000 0.00053 0.00053 2.04361 R19 2.04267 -0.00003 0.00000 0.00008 0.00008 2.04275 A1 2.09285 -0.00030 0.00000 -0.00501 -0.00531 2.08754 A2 2.10236 0.00017 0.00000 -0.00231 -0.00216 2.10020 A3 2.07942 0.00020 0.00000 0.00862 0.00874 2.08816 A4 2.09846 -0.00052 0.00000 0.00218 0.00118 2.09964 A5 2.09233 0.00040 0.00000 -0.00562 -0.00518 2.08715 A6 2.03193 0.00028 0.00000 -0.00158 -0.00120 2.03073 A7 2.10300 -0.00165 0.00000 -0.02844 -0.03186 2.07113 A8 2.11770 0.00042 0.00000 -0.00318 -0.00462 2.11309 A9 1.67234 0.00512 0.00000 0.02747 0.02875 1.70109 A10 2.04252 0.00084 0.00000 0.00870 0.00677 2.04929 A11 1.55741 0.00114 0.00000 0.08244 0.08305 1.64046 A12 1.66644 -0.00462 0.00000 -0.00196 -0.00242 1.66402 A13 2.06314 0.00162 0.00000 -0.00252 -0.00299 2.06015 A14 2.09208 -0.00043 0.00000 0.00993 0.01020 2.10229 A15 2.11727 -0.00100 0.00000 -0.00817 -0.00798 2.10929 A16 2.01158 0.00050 0.00000 -0.00334 -0.00496 2.00662 A17 2.11746 -0.00034 0.00000 0.00535 0.00609 2.12355 A18 2.15412 -0.00017 0.00000 -0.00189 -0.00115 2.15296 A19 2.01827 0.00046 0.00000 -0.00790 -0.00972 2.00855 A20 2.10346 -0.00020 0.00000 0.00206 0.00296 2.10642 A21 2.16140 -0.00027 0.00000 0.00579 0.00668 2.16809 A22 2.04946 0.01647 0.00000 0.03974 0.03974 2.08921 A23 2.21775 0.00208 0.00000 -0.01207 -0.01207 2.20568 A24 2.15832 -0.00002 0.00000 0.00062 0.00062 2.15893 A25 2.15449 0.00001 0.00000 -0.00081 -0.00081 2.15368 A26 1.97030 0.00001 0.00000 0.00014 0.00013 1.97044 A27 2.15631 0.00002 0.00000 -0.00079 -0.00080 2.15550 A28 2.15412 -0.00002 0.00000 0.00084 0.00083 2.15495 A29 1.97276 0.00000 0.00000 -0.00005 -0.00006 1.97271 D1 -0.45972 0.00066 0.00000 -0.02360 -0.02367 -0.48340 D2 3.06136 0.00013 0.00000 -0.00813 -0.00809 3.05327 D3 2.82324 0.00006 0.00000 -0.03495 -0.03515 2.78810 D4 0.06114 -0.00047 0.00000 -0.01947 -0.01956 0.04157 D5 0.00613 -0.00014 0.00000 -0.00197 -0.00235 0.00378 D6 -2.98100 -0.00138 0.00000 0.00422 0.00390 -2.97710 D7 3.00821 0.00045 0.00000 0.00836 0.00817 3.01638 D8 0.02107 -0.00079 0.00000 0.01454 0.01442 0.03549 D9 0.42486 -0.00121 0.00000 -0.03703 -0.03704 0.38781 D10 -2.70967 -0.00012 0.00000 -0.05524 -0.05519 -2.76486 D11 -3.08356 -0.00066 0.00000 -0.05288 -0.05301 -3.13657 D12 0.06509 0.00042 0.00000 -0.07109 -0.07115 -0.00606 D13 0.46333 0.00005 0.00000 0.08208 0.08116 0.54449 D14 -2.83506 0.00136 0.00000 0.07748 0.07657 -2.75849 D15 -2.89799 -0.00195 0.00000 -0.04133 -0.04107 -2.93906 D16 0.08681 -0.00064 0.00000 -0.04593 -0.04566 0.04115 D17 -1.15187 -0.00411 0.00000 -0.02685 -0.02668 -1.17855 D18 1.83293 -0.00279 0.00000 -0.03145 -0.03127 1.80166 D19 -0.46658 -0.00051 0.00000 -0.13901 -0.13825 -0.60484 D20 2.66405 -0.00137 0.00000 -0.14453 -0.14377 2.52028 D21 2.88556 0.00144 0.00000 -0.01956 -0.01932 2.86624 D22 -0.26700 0.00058 0.00000 -0.02507 -0.02483 -0.29183 D23 1.21420 0.00603 0.00000 -0.05985 -0.06056 1.15365 D24 -1.93835 0.00516 0.00000 -0.06536 -0.06607 -2.00442 D25 0.87538 -0.00083 0.00000 0.13665 0.13750 1.01289 D26 -1.22913 0.00048 0.00000 0.15493 0.15438 -1.07476 D27 3.01059 -0.00032 0.00000 0.13794 0.13764 -3.13495 D28 0.02405 0.00140 0.00000 0.11362 0.11378 0.13783 D29 -3.10617 0.00230 0.00000 0.11937 0.11955 -2.98662 D30 -3.12477 0.00029 0.00000 0.13229 0.13230 -2.99247 D31 0.02819 0.00118 0.00000 0.13804 0.13807 0.16626 D32 3.13255 -0.00063 0.00000 0.01656 0.01654 -3.13409 D33 0.00474 -0.00063 0.00000 0.02155 0.02153 0.02627 D34 -0.00138 0.00055 0.00000 -0.00316 -0.00314 -0.00452 D35 -3.12920 0.00055 0.00000 0.00183 0.00185 -3.12735 D36 -3.11854 0.00049 0.00000 0.01167 0.01170 -3.10684 D37 0.02262 0.00046 0.00000 0.00379 0.00383 0.02645 D38 0.01115 -0.00044 0.00000 0.00559 0.00555 0.01671 D39 -3.13087 -0.00047 0.00000 -0.00228 -0.00232 -3.13319 D40 -1.80288 -0.00254 0.00000 -0.20861 -0.20861 -2.01149 Item Value Threshold Converged? Maximum Force 0.016475 0.000450 NO RMS Force 0.002425 0.000300 NO Maximum Displacement 0.297693 0.001800 NO RMS Displacement 0.094099 0.001200 NO Predicted change in Energy=-6.791565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077972 0.809098 -1.594737 2 6 0 -1.622839 1.500254 -0.476567 3 6 0 0.203102 0.550002 -2.300579 4 6 0 -1.151281 0.320757 -2.535416 5 1 0 -3.146472 0.749125 -1.808401 6 1 0 -1.491067 -0.083728 -3.483257 7 6 0 -0.276671 1.228827 0.071315 8 6 0 0.682361 0.621758 -0.890753 9 1 0 0.948904 0.364454 -3.076337 10 1 0 -2.343415 1.950383 0.209091 11 8 0 0.177516 2.414272 -2.524994 12 8 0 -1.814714 4.025719 -2.119449 13 16 0 -0.705025 3.241824 -1.676597 14 6 0 0.040732 1.527329 1.340213 15 6 0 1.887518 0.144695 -0.553330 16 1 0 2.267525 0.144988 0.459137 17 1 0 2.578023 -0.287304 -1.264027 18 1 0 1.013833 1.349777 1.771604 19 1 0 -0.658021 1.955937 2.042303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391095 0.000000 3 C 2.401799 2.750283 0.000000 4 C 1.407874 2.419181 1.393576 0.000000 5 H 1.091303 2.158572 3.391391 2.166295 0.000000 6 H 2.169817 3.400963 2.161146 1.085111 2.497830 7 C 2.489294 1.478518 2.513337 2.895613 3.463986 8 C 2.854842 2.501450 1.490787 2.481483 3.939322 9 H 3.399238 3.829191 1.091994 2.169166 4.304386 10 H 2.150997 1.091775 3.839825 3.407225 2.481571 11 O 2.920477 2.876241 1.877903 2.479640 3.786175 12 O 3.269751 3.018915 4.023057 3.786807 3.550549 13 S 2.794609 2.305542 2.908600 3.077230 3.491645 14 C 3.690351 2.463512 3.773180 4.230509 4.547267 15 C 4.153440 3.763780 2.460571 3.632349 5.223178 16 H 4.852091 4.224597 3.470146 4.548239 5.900684 17 H 4.794763 4.632786 2.723192 3.986713 5.842977 18 H 4.602590 3.468279 4.228427 4.929201 5.521354 19 H 4.069344 2.735549 4.645299 4.885962 4.740960 6 7 8 9 10 6 H 0.000000 7 C 3.979013 0.000000 8 C 3.455804 1.487901 0.000000 9 H 2.513943 3.486673 2.216761 0.000000 10 H 4.300877 2.193412 3.482847 4.914120 0.000000 11 O 3.153164 2.890050 2.477643 2.258488 3.747734 12 O 4.341921 3.871386 4.396819 4.685944 3.163644 13 S 3.865383 2.700156 3.067105 3.601945 2.812110 14 C 5.311099 1.341622 2.491777 4.656497 2.672558 15 C 4.477888 2.499848 1.339346 2.700899 4.662895 16 H 5.451770 2.792498 2.135944 3.779749 4.958099 17 H 4.639388 3.497295 2.135244 2.522556 5.603381 18 H 5.995250 2.137993 2.779933 4.947485 3.751438 19 H 5.948615 2.135161 3.489910 5.596026 2.490232 11 12 13 14 15 11 O 0.000000 12 O 2.594265 0.000000 13 S 1.477667 1.428992 0.000000 14 C 3.968022 4.653374 3.549195 0.000000 15 C 3.458691 5.587629 4.192281 2.984594 0.000000 16 H 4.292181 6.194663 4.794560 2.765099 1.081432 17 H 3.827660 6.215308 4.837703 4.063595 1.080977 18 H 4.504812 5.504692 4.292366 1.079143 2.760592 19 H 4.665661 4.789793 3.935218 1.079301 4.061733 16 17 18 19 16 H 0.000000 17 H 1.803491 0.000000 18 H 2.178493 3.787055 0.000000 19 H 3.787449 5.141588 1.798833 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 -0.514325 -0.520446 1.744443 2 6 0 -0.205934 0.727338 1.212395 3 6 0 0.684060 -1.535482 -0.072757 4 6 0 -0.065313 -1.684783 1.092663 5 1 0 -1.199428 -0.605152 2.589665 6 1 0 -0.421336 -2.661381 1.404064 7 6 0 1.015672 0.910630 0.399930 8 6 0 1.553736 -0.332996 -0.214668 9 1 0 0.897796 -2.389635 -0.718659 10 1 0 -0.622963 1.626520 1.670142 11 8 0 -0.682988 -0.836450 -1.153984 12 8 0 -2.754077 0.528698 -0.394267 13 16 0 -1.375208 0.404393 -0.748225 14 6 0 1.574391 2.118576 0.230667 15 6 0 2.735404 -0.413946 -0.839932 16 1 0 3.415430 0.420774 -0.941431 17 1 0 3.111276 -1.322590 -1.288929 18 1 0 2.460872 2.290736 -0.360147 19 1 0 1.192059 3.019113 0.686458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5377473 0.9571261 0.8654765 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 348.0126322503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999098 -0.039277 -0.007082 -0.014490 Ang= -4.87 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) = 0.689209971603E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001733309 -0.000446576 -0.002642031 2 6 0.002630920 0.002868418 0.000785157 3 6 0.001203312 0.003933429 -0.000994772 4 6 -0.005513949 -0.000817856 -0.000006851 5 1 -0.000006584 0.000235246 -0.000188108 6 1 -0.000206336 -0.000359872 0.000157943 7 6 -0.000772601 -0.000250504 0.000448546 8 6 0.001445584 0.000597696 0.000486766 9 1 0.000344275 -0.000128453 -0.000055149 10 1 0.000382339 0.000541111 -0.000481459 11 8 0.006309782 -0.006414910 0.000613158 12 8 -0.002612257 0.000115424 0.001158039 13 16 -0.004603697 0.000821217 0.000906404 14 6 0.000054125 -0.000824746 -0.000079533 15 6 -0.000363972 -0.000080917 0.000037481 16 1 -0.000049728 0.000014643 0.000021439 17 1 0.000033433 0.000040767 -0.000013659 18 1 -0.000060528 0.000049979 -0.000046490 19 1 0.000052573 0.000105904 -0.000106882 ------------------------------------------------------------------- Cartesian Forces: Max 0.006414910 RMS 0.001838439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011270348 RMS 0.002103725 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10416 0.00005 0.00689 0.01060 0.01218 Eigenvalues --- 0.01708 0.01883 0.01921 0.02003 0.02316 Eigenvalues --- 0.02532 0.02979 0.04289 0.04404 0.04769 Eigenvalues --- 0.05829 0.07226 0.08359 0.08517 0.08625 Eigenvalues --- 0.09952 0.10370 0.10635 0.10766 0.10836 Eigenvalues --- 0.11420 0.13836 0.14674 0.15205 0.16021 Eigenvalues --- 0.17839 0.20290 0.25930 0.26464 0.26834 Eigenvalues --- 0.26928 0.27271 0.27882 0.27925 0.28084 Eigenvalues --- 0.33934 0.36903 0.38592 0.38958 0.45648 Eigenvalues --- 0.49797 0.53038 0.63131 0.75694 0.77020 Eigenvalues --- 1.25310 Eigenvectors required to have negative eigenvalues: R9 A23 R14 D25 D26 1 0.70026 0.23203 -0.22199 0.19228 0.18643 D9 D13 R1 D1 D10 1 -0.17674 -0.15753 -0.15543 0.15345 -0.15211 RFO step: Lambda0=7.853243495D-04 Lambda=-1.76993437D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06741401 RMS(Int)= 0.00264572 Iteration 2 RMS(Cart)= 0.00505914 RMS(Int)= 0.00011371 Iteration 3 RMS(Cart)= 0.00003016 RMS(Int)= 0.00011305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62879 0.00228 0.00000 -0.00603 -0.00605 2.62274 R2 2.66050 -0.00224 0.00000 0.00807 0.00813 2.66863 R3 2.06226 0.00003 0.00000 0.00157 0.00157 2.06383 R4 2.79399 -0.00117 0.00000 -0.00298 -0.00311 2.79088 R5 2.06316 -0.00033 0.00000 -0.00062 -0.00062 2.06253 R6 2.63348 0.00308 0.00000 -0.00727 -0.00718 2.62629 R7 2.81718 0.00056 0.00000 -0.00303 -0.00295 2.81423 R8 2.06357 0.00030 0.00000 -0.00102 -0.00102 2.06255 R9 3.54872 -0.00575 0.00000 0.10674 0.10674 3.65546 R10 2.05056 0.00006 0.00000 -0.00006 -0.00006 2.05050 R11 2.81173 -0.00108 0.00000 -0.00001 -0.00009 2.81164 R12 2.53530 -0.00036 0.00000 0.00016 0.00016 2.53546 R13 2.53100 -0.00032 0.00000 0.00016 0.00016 2.53116 R14 2.79239 0.00602 0.00000 -0.01116 -0.01116 2.78123 R15 2.70040 0.00173 0.00000 -0.00361 -0.00361 2.69680 R16 2.03928 -0.00008 0.00000 0.00002 0.00002 2.03930 R17 2.03958 -0.00006 0.00000 -0.00031 -0.00031 2.03927 R18 2.04361 0.00000 0.00000 -0.00030 -0.00030 2.04331 R19 2.04275 0.00001 0.00000 -0.00038 -0.00038 2.04237 A1 2.08754 0.00084 0.00000 0.00666 0.00646 2.09400 A2 2.10020 -0.00038 0.00000 -0.00090 -0.00083 2.09937 A3 2.08816 -0.00050 0.00000 -0.00686 -0.00677 2.08138 A4 2.09964 0.00073 0.00000 0.00655 0.00602 2.10566 A5 2.08715 -0.00042 0.00000 0.00272 0.00273 2.08988 A6 2.03073 -0.00033 0.00000 0.00156 0.00161 2.03234 A7 2.07113 0.00172 0.00000 0.00557 0.00527 2.07640 A8 2.11309 0.00025 0.00000 0.00732 0.00717 2.12026 A9 1.70109 -0.00435 0.00000 -0.00183 -0.00183 1.69926 A10 2.04929 -0.00158 0.00000 -0.00081 -0.00111 2.04818 A11 1.64046 -0.00056 0.00000 -0.03471 -0.03466 1.60580 A12 1.66402 0.00377 0.00000 -0.00050 -0.00053 1.66349 A13 2.06015 -0.00256 0.00000 -0.00182 -0.00191 2.05824 A14 2.10229 0.00087 0.00000 -0.00429 -0.00427 2.09801 A15 2.10929 0.00152 0.00000 0.00677 0.00682 2.11611 A16 2.00662 -0.00040 0.00000 0.00199 0.00155 2.00816 A17 2.12355 0.00054 0.00000 -0.00023 0.00000 2.12355 A18 2.15296 -0.00016 0.00000 -0.00180 -0.00158 2.15138 A19 2.00855 -0.00042 0.00000 0.00082 0.00057 2.00912 A20 2.10642 0.00036 0.00000 -0.00005 0.00001 2.10643 A21 2.16809 0.00007 0.00000 -0.00104 -0.00099 2.16710 A22 2.08921 -0.01127 0.00000 -0.00244 -0.00244 2.08677 A23 2.20568 0.00423 0.00000 0.06267 0.06267 2.26835 A24 2.15893 0.00002 0.00000 -0.00050 -0.00050 2.15844 A25 2.15368 -0.00005 0.00000 0.00051 0.00051 2.15419 A26 1.97044 0.00003 0.00000 0.00000 0.00000 1.97044 A27 2.15550 -0.00008 0.00000 -0.00027 -0.00027 2.15523 A28 2.15495 0.00004 0.00000 0.00024 0.00024 2.15519 A29 1.97271 0.00003 0.00000 0.00005 0.00005 1.97275 D1 -0.48340 -0.00045 0.00000 0.02863 0.02870 -0.45469 D2 3.05327 -0.00033 0.00000 -0.00289 -0.00286 3.05041 D3 2.78810 -0.00006 0.00000 0.03886 0.03895 2.82704 D4 0.04157 0.00006 0.00000 0.00734 0.00739 0.04896 D5 0.00378 -0.00040 0.00000 0.01740 0.01743 0.02121 D6 -2.97710 0.00067 0.00000 0.01219 0.01225 -2.96485 D7 3.01638 -0.00078 0.00000 0.00768 0.00773 3.02410 D8 0.03549 0.00030 0.00000 0.00246 0.00255 0.03804 D9 0.38781 0.00127 0.00000 -0.06205 -0.06204 0.32577 D10 -2.76486 0.00028 0.00000 -0.06556 -0.06553 -2.83039 D11 -3.13657 0.00113 0.00000 -0.03131 -0.03128 3.11534 D12 -0.00606 0.00013 0.00000 -0.03482 -0.03477 -0.04082 D13 0.54449 0.00039 0.00000 -0.02763 -0.02765 0.51684 D14 -2.75849 -0.00076 0.00000 -0.02347 -0.02349 -2.78198 D15 -2.93906 0.00137 0.00000 0.01241 0.01254 -2.92651 D16 0.04115 0.00023 0.00000 0.01658 0.01670 0.05785 D17 -1.17855 0.00315 0.00000 0.01247 0.01252 -1.16604 D18 1.80166 0.00201 0.00000 0.01664 0.01667 1.81833 D19 -0.60484 0.00020 0.00000 -0.00845 -0.00834 -0.61318 D20 2.52028 0.00068 0.00000 -0.02573 -0.02565 2.49463 D21 2.86624 -0.00108 0.00000 -0.04858 -0.04844 2.81780 D22 -0.29183 -0.00060 0.00000 -0.06585 -0.06575 -0.35758 D23 1.15365 -0.00483 0.00000 -0.02936 -0.02935 1.12430 D24 -2.00442 -0.00435 0.00000 -0.04664 -0.04665 -2.05108 D25 1.01289 -0.00146 0.00000 -0.13317 -0.13308 0.87980 D26 -1.07476 -0.00243 0.00000 -0.13197 -0.13198 -1.20674 D27 -3.13495 -0.00124 0.00000 -0.12612 -0.12619 3.02204 D28 0.13783 -0.00160 0.00000 0.04841 0.04849 0.18632 D29 -2.98662 -0.00210 0.00000 0.06637 0.06646 -2.92016 D30 -2.99247 -0.00059 0.00000 0.05198 0.05203 -2.94044 D31 0.16626 -0.00110 0.00000 0.06994 0.07000 0.23626 D32 -3.13409 0.00057 0.00000 0.00374 0.00373 -3.13036 D33 0.02627 0.00042 0.00000 0.00269 0.00268 0.02895 D34 -0.00452 -0.00050 0.00000 -0.00005 -0.00003 -0.00456 D35 -3.12735 -0.00066 0.00000 -0.00109 -0.00108 -3.12843 D36 -3.10684 -0.00025 0.00000 0.01342 0.01342 -3.09341 D37 0.02645 -0.00022 0.00000 0.01613 0.01614 0.04259 D38 0.01671 0.00027 0.00000 -0.00549 -0.00550 0.01121 D39 -3.13319 0.00031 0.00000 -0.00278 -0.00279 -3.13597 D40 -2.01149 0.00358 0.00000 0.18556 0.18556 -1.82593 Item Value Threshold Converged? Maximum Force 0.011270 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.280124 0.001800 NO RMS Displacement 0.064886 0.001200 NO Predicted change in Energy=-6.095198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060743 0.821054 -1.600670 2 6 0 -1.614534 1.484967 -0.466487 3 6 0 0.220084 0.550676 -2.299881 4 6 0 -1.131420 0.349369 -2.553620 5 1 0 -3.128021 0.774782 -1.827671 6 1 0 -1.474674 -0.021255 -3.513939 7 6 0 -0.261488 1.233677 0.069491 8 6 0 0.688552 0.604616 -0.887284 9 1 0 0.974638 0.394201 -3.072820 10 1 0 -2.337408 1.922656 0.224263 11 8 0 0.214469 2.479748 -2.443050 12 8 0 -1.962949 3.918177 -2.141895 13 16 0 -0.779695 3.260904 -1.689712 14 6 0 0.072993 1.570962 1.324299 15 6 0 1.868914 0.076675 -0.537862 16 1 0 2.233656 0.052120 0.479742 17 1 0 2.553061 -0.373310 -1.243219 18 1 0 1.053728 1.411628 1.745417 19 1 0 -0.617126 2.016519 2.024118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387895 0.000000 3 C 2.400869 2.756820 0.000000 4 C 1.412176 2.424687 1.389774 0.000000 5 H 1.092132 2.155882 3.388660 2.166655 0.000000 6 H 2.171073 3.402238 2.161770 1.085080 2.492133 7 C 2.489380 1.476872 2.512435 2.901637 3.467970 8 C 2.848576 2.501258 1.489228 2.480751 3.934401 9 H 3.400436 3.832303 1.091453 2.169575 4.304305 10 H 2.149524 1.091446 3.846349 3.412664 2.480548 11 O 2.938955 2.870826 1.934386 2.522332 3.802347 12 O 3.145578 2.974710 4.016299 3.687458 3.367056 13 S 2.757151 2.312399 2.952491 3.057300 3.422641 14 C 3.697383 2.462125 3.767931 4.240420 4.562380 15 C 4.138341 3.758030 2.459274 3.624866 5.207718 16 H 4.833347 4.213902 3.468333 4.540196 5.881665 17 H 4.779275 4.628753 2.722695 3.976785 5.825324 18 H 4.609230 3.466629 4.219080 4.938115 5.537107 19 H 4.080718 2.735048 4.641830 4.898936 4.762645 6 7 8 9 10 6 H 0.000000 7 C 3.985931 0.000000 8 C 3.459852 1.487856 0.000000 9 H 2.523157 3.479489 2.214201 0.000000 10 H 4.300843 2.192735 3.482700 4.916968 0.000000 11 O 3.202347 2.844660 2.482192 2.307373 3.733228 12 O 4.200005 3.871917 4.425403 4.681287 3.117857 13 S 3.818817 2.733676 3.139348 3.634371 2.807255 14 C 5.323437 1.341709 2.490751 4.640300 2.672789 15 C 4.477300 2.499229 1.339430 2.706763 4.656353 16 H 5.450375 2.791080 2.135734 3.784553 4.945584 17 H 4.637108 3.496757 2.135281 2.535337 5.598362 18 H 6.008893 2.137799 2.777721 4.925121 3.751648 19 H 5.963052 2.135389 3.489202 5.580717 2.491517 11 12 13 14 15 11 O 0.000000 12 O 2.626961 0.000000 13 S 1.471762 1.427084 0.000000 14 C 3.877993 4.654996 3.559108 0.000000 15 C 3.484492 5.658024 4.298977 2.987619 0.000000 16 H 4.302697 6.279401 4.907454 2.772837 1.081276 17 H 3.879246 6.294350 4.951175 4.064860 1.080774 18 H 4.403236 5.522167 4.310611 1.079151 2.767668 19 H 4.567463 4.773176 3.920135 1.079135 4.062897 16 17 18 19 16 H 0.000000 17 H 1.803220 0.000000 18 H 2.200551 3.790244 0.000000 19 H 3.790900 5.141679 1.798700 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 -0.546363 -0.529527 1.695517 2 6 0 -0.213353 0.722705 1.198251 3 6 0 0.714659 -1.535029 -0.082955 4 6 0 -0.087987 -1.693593 1.040472 5 1 0 -1.266248 -0.624577 2.511288 6 1 0 -0.475195 -2.667160 1.322667 7 6 0 1.012879 0.912954 0.397431 8 6 0 1.585994 -0.331451 -0.182835 9 1 0 0.937798 -2.372152 -0.746810 10 1 0 -0.638801 1.617641 1.655785 11 8 0 -0.624008 -0.745220 -1.234484 12 8 0 -2.767448 0.454246 -0.302890 13 16 0 -1.413815 0.398868 -0.751419 14 6 0 1.546265 2.128775 0.203880 15 6 0 2.807366 -0.414893 -0.726307 16 1 0 3.493500 0.418896 -0.782637 17 1 0 3.210894 -1.323868 -1.149393 18 1 0 2.434387 2.305954 -0.382988 19 1 0 1.139581 3.031518 0.633061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5750685 0.9477944 0.8540191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9467576859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.004519 0.005335 -0.004693 Ang= -0.96 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) = 0.665135947048E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179765 0.000105203 -0.000627980 2 6 0.000025748 -0.000400771 -0.000002265 3 6 -0.000543915 0.000316428 -0.000162131 4 6 0.000234216 -0.000000636 0.000494439 5 1 0.000007072 -0.000060465 0.000042527 6 1 0.000043854 -0.000223466 0.000075908 7 6 0.000410677 0.000115331 0.000572957 8 6 0.000417293 0.000067484 -0.000136367 9 1 -0.000144477 -0.000008535 0.000084657 10 1 0.000083925 0.000519671 -0.000124749 11 8 -0.000809098 0.000317214 -0.000386636 12 8 -0.000544538 0.000578046 -0.001231119 13 16 0.001219372 -0.000958530 0.001445146 14 6 -0.000164149 -0.000967687 0.000000328 15 6 -0.000049318 0.000374405 0.000122020 16 1 -0.000023418 0.000066634 -0.000041250 17 1 -0.000023127 -0.000002756 -0.000010258 18 1 0.000035536 0.000010394 -0.000068013 19 1 0.000004110 0.000152035 -0.000047215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445146 RMS 0.000441623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347434 RMS 0.000361885 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10362 0.00245 0.00697 0.01061 0.01225 Eigenvalues --- 0.01709 0.01881 0.01921 0.02003 0.02315 Eigenvalues --- 0.02533 0.02983 0.04289 0.04407 0.04772 Eigenvalues --- 0.05994 0.07272 0.08365 0.08517 0.08627 Eigenvalues --- 0.09949 0.10371 0.10635 0.10765 0.10834 Eigenvalues --- 0.11524 0.13831 0.14660 0.15211 0.16005 Eigenvalues --- 0.17835 0.20293 0.25926 0.26464 0.26834 Eigenvalues --- 0.26928 0.27268 0.27882 0.27925 0.28083 Eigenvalues --- 0.33991 0.36896 0.38586 0.38947 0.45674 Eigenvalues --- 0.49801 0.53022 0.63123 0.75690 0.77026 Eigenvalues --- 1.25381 Eigenvectors required to have negative eigenvalues: R9 A23 R14 D25 D26 1 0.70207 0.22526 -0.22221 0.19818 0.19171 D9 D13 R1 D1 D27 1 -0.17197 -0.15736 -0.15564 0.15349 0.14805 RFO step: Lambda0=8.902390616D-06 Lambda=-3.49841160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06636147 RMS(Int)= 0.00094354 Iteration 2 RMS(Cart)= 0.00167812 RMS(Int)= 0.00022536 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00022536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62274 0.00032 0.00000 -0.00028 -0.00014 2.62260 R2 2.66863 -0.00025 0.00000 0.00106 0.00129 2.66992 R3 2.06383 -0.00001 0.00000 0.00002 0.00002 2.06385 R4 2.79088 0.00032 0.00000 0.00192 0.00185 2.79273 R5 2.06253 0.00007 0.00000 0.00062 0.00062 2.06316 R6 2.62629 -0.00039 0.00000 -0.00427 -0.00418 2.62211 R7 2.81423 0.00012 0.00000 -0.00157 -0.00170 2.81253 R8 2.06255 -0.00016 0.00000 0.00015 0.00015 2.06270 R9 3.65546 -0.00005 0.00000 0.04592 0.04592 3.70138 R10 2.05050 0.00000 0.00000 0.00093 0.00093 2.05143 R11 2.81164 -0.00029 0.00000 0.00056 0.00033 2.81197 R12 2.53546 -0.00034 0.00000 -0.00060 -0.00060 2.53486 R13 2.53116 -0.00024 0.00000 0.00074 0.00074 2.53189 R14 2.78123 -0.00055 0.00000 -0.00073 -0.00073 2.78050 R15 2.69680 0.00111 0.00000 0.00602 0.00602 2.70282 R16 2.03930 0.00000 0.00000 0.00030 0.00030 2.03960 R17 2.03927 0.00003 0.00000 0.00023 0.00023 2.03950 R18 2.04331 -0.00005 0.00000 -0.00016 -0.00016 2.04316 R19 2.04237 -0.00001 0.00000 0.00014 0.00014 2.04250 A1 2.09400 -0.00010 0.00000 -0.00173 -0.00191 2.09209 A2 2.09937 0.00008 0.00000 0.00165 0.00174 2.10112 A3 2.08138 0.00004 0.00000 0.00026 0.00036 2.08175 A4 2.10566 0.00003 0.00000 -0.00498 -0.00552 2.10014 A5 2.08988 0.00002 0.00000 0.00180 0.00202 2.09190 A6 2.03234 -0.00002 0.00000 -0.00003 0.00023 2.03257 A7 2.07640 0.00009 0.00000 0.01171 0.01114 2.08754 A8 2.12026 0.00003 0.00000 -0.00296 -0.00280 2.11746 A9 1.69926 0.00001 0.00000 -0.00446 -0.00434 1.69493 A10 2.04818 -0.00016 0.00000 -0.00269 -0.00253 2.04565 A11 1.60580 0.00030 0.00000 -0.01951 -0.01947 1.58633 A12 1.66349 -0.00018 0.00000 0.00310 0.00304 1.66653 A13 2.05824 0.00005 0.00000 0.00313 0.00290 2.06114 A14 2.09801 0.00003 0.00000 -0.00215 -0.00202 2.09599 A15 2.11611 -0.00009 0.00000 -0.00097 -0.00086 2.11525 A16 2.00816 -0.00020 0.00000 0.00378 0.00275 2.01092 A17 2.12355 0.00037 0.00000 -0.00356 -0.00309 2.12045 A18 2.15138 -0.00017 0.00000 -0.00003 0.00044 2.15181 A19 2.00912 0.00011 0.00000 0.00495 0.00387 2.01299 A20 2.10643 0.00021 0.00000 -0.00126 -0.00076 2.10567 A21 2.16710 -0.00032 0.00000 -0.00330 -0.00280 2.16430 A22 2.08677 0.00086 0.00000 -0.01402 -0.01402 2.07275 A23 2.26835 -0.00235 0.00000 -0.03028 -0.03028 2.23807 A24 2.15844 -0.00007 0.00000 -0.00007 -0.00007 2.15836 A25 2.15419 0.00001 0.00000 -0.00003 -0.00003 2.15416 A26 1.97044 0.00006 0.00000 0.00015 0.00015 1.97058 A27 2.15523 -0.00004 0.00000 0.00044 0.00044 2.15567 A28 2.15519 0.00000 0.00000 -0.00058 -0.00058 2.15460 A29 1.97275 0.00004 0.00000 0.00015 0.00015 1.97291 D1 -0.45469 0.00004 0.00000 -0.00986 -0.00971 -0.46440 D2 3.05041 -0.00004 0.00000 0.00029 0.00040 3.05081 D3 2.82704 -0.00014 0.00000 -0.01141 -0.01134 2.81570 D4 0.04896 -0.00022 0.00000 -0.00126 -0.00124 0.04773 D5 0.02121 -0.00032 0.00000 -0.01504 -0.01506 0.00616 D6 -2.96485 -0.00027 0.00000 -0.01504 -0.01513 -2.97998 D7 3.02410 -0.00014 0.00000 -0.01340 -0.01332 3.01078 D8 0.03804 -0.00009 0.00000 -0.01340 -0.01340 0.02464 D9 0.32577 0.00028 0.00000 0.06541 0.06540 0.39118 D10 -2.83039 0.00029 0.00000 0.08002 0.07999 -2.75040 D11 3.11534 0.00036 0.00000 0.05600 0.05604 -3.11180 D12 -0.04082 0.00037 0.00000 0.07061 0.07063 0.02981 D13 0.51684 0.00025 0.00000 -0.01332 -0.01351 0.50333 D14 -2.78198 0.00021 0.00000 -0.01343 -0.01354 -2.79552 D15 -2.92651 0.00007 0.00000 0.00950 0.00940 -2.91711 D16 0.05785 0.00003 0.00000 0.00940 0.00937 0.06722 D17 -1.16604 -0.00013 0.00000 0.00959 0.00955 -1.15649 D18 1.81833 -0.00017 0.00000 0.00948 0.00952 1.82785 D19 -0.61318 0.00005 0.00000 0.06974 0.06981 -0.54337 D20 2.49463 -0.00003 0.00000 0.08185 0.08194 2.57657 D21 2.81780 0.00019 0.00000 0.04803 0.04800 2.86580 D22 -0.35758 0.00011 0.00000 0.06014 0.06013 -0.29745 D23 1.12430 0.00025 0.00000 0.05504 0.05496 1.17926 D24 -2.05108 0.00016 0.00000 0.06716 0.06709 -1.98398 D25 0.87980 -0.00024 0.00000 0.00990 0.00973 0.88953 D26 -1.20674 -0.00038 0.00000 0.00182 0.00201 -1.20473 D27 3.02204 -0.00024 0.00000 0.00667 0.00665 3.02869 D28 0.18632 -0.00037 0.00000 -0.09099 -0.09102 0.09530 D29 -2.92016 -0.00029 0.00000 -0.10364 -0.10366 -3.02382 D30 -2.94044 -0.00038 0.00000 -0.10583 -0.10587 -3.04631 D31 0.23626 -0.00031 0.00000 -0.11848 -0.11851 0.11775 D32 -3.13036 0.00003 0.00000 -0.01290 -0.01287 3.13995 D33 0.02895 -0.00014 0.00000 -0.01615 -0.01613 0.01282 D34 -0.00456 0.00004 0.00000 0.00296 0.00293 -0.00162 D35 -3.12843 -0.00012 0.00000 -0.00030 -0.00032 -3.12875 D36 -3.09341 -0.00001 0.00000 -0.01400 -0.01397 -3.10738 D37 0.04259 0.00003 0.00000 -0.01156 -0.01153 0.03106 D38 0.01121 -0.00009 0.00000 -0.00057 -0.00061 0.01060 D39 -3.13597 -0.00005 0.00000 0.00187 0.00184 -3.13413 D40 -1.82593 -0.00083 0.00000 -0.01101 -0.01101 -1.83694 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.237202 0.001800 NO RMS Displacement 0.066402 0.001200 NO Predicted change in Energy=-1.870423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072242 0.851864 -1.593064 2 6 0 -1.607154 1.522668 -0.470674 3 6 0 0.200388 0.510116 -2.290425 4 6 0 -1.154201 0.332737 -2.533214 5 1 0 -3.139797 0.833483 -1.822769 6 1 0 -1.508971 -0.057896 -3.481899 7 6 0 -0.266880 1.223588 0.075453 8 6 0 0.688748 0.613532 -0.888310 9 1 0 0.945263 0.321581 -3.065704 10 1 0 -2.315470 1.997270 0.211248 11 8 0 0.226692 2.459844 -2.475687 12 8 0 -1.923698 3.914255 -2.200357 13 16 0 -0.749698 3.256385 -1.715998 14 6 0 0.045180 1.491079 1.352322 15 6 0 1.901312 0.153583 -0.551779 16 1 0 2.289841 0.177078 0.456917 17 1 0 2.591141 -0.282004 -1.260742 18 1 0 1.011281 1.286106 1.787685 19 1 0 -0.649699 1.922899 2.056219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387820 0.000000 3 C 2.401656 2.757529 0.000000 4 C 1.412860 2.423875 1.387560 0.000000 5 H 1.092143 2.156880 3.388230 2.167502 0.000000 6 H 2.170861 3.402249 2.159667 1.085569 2.491357 7 C 2.486255 1.477849 2.514908 2.895876 3.465412 8 C 2.859466 2.504419 1.488327 2.486165 3.947068 9 H 3.399295 3.832965 1.091532 2.165969 4.300540 10 H 2.150967 1.091777 3.847017 3.413398 2.484178 11 O 2.941041 2.874259 1.958686 2.536683 3.795339 12 O 3.125557 2.968449 4.013479 3.678340 3.333560 13 S 2.746990 2.300399 2.962199 3.062545 3.405059 14 C 3.683391 2.460593 3.775709 4.228198 4.545075 15 C 4.166654 3.767002 2.458282 3.646141 5.243135 16 H 4.866778 4.225826 3.467653 4.563611 5.925268 17 H 4.810742 4.637535 2.720919 4.003084 5.865478 18 H 4.596319 3.465884 4.229738 4.926296 5.520117 19 H 4.060543 2.731683 4.648862 4.883240 4.736450 6 7 8 9 10 6 H 0.000000 7 C 3.979918 0.000000 8 C 3.465182 1.488030 0.000000 9 H 2.518032 3.485653 2.211805 0.000000 10 H 4.302730 2.194025 3.485553 4.917187 0.000000 11 O 3.219318 2.877543 2.478331 2.331659 3.727758 12 O 4.194321 3.894104 4.409207 4.678361 3.105503 13 S 3.831366 2.752212 3.120715 3.647969 2.784113 14 C 5.308898 1.341390 2.490923 4.657985 2.670383 15 C 4.501151 2.497876 1.339821 2.694824 4.665045 16 H 5.477268 2.788821 2.136265 3.773279 4.958058 17 H 4.668477 3.495784 2.135367 2.516171 5.606842 18 H 5.993874 2.137602 2.778009 4.948742 3.749424 19 H 5.944128 2.135186 3.489432 5.598412 2.486814 11 12 13 14 15 11 O 0.000000 12 O 2.610612 0.000000 13 S 1.471375 1.430270 0.000000 14 C 3.952860 4.729671 3.628046 0.000000 15 C 3.438693 5.611699 4.243894 2.976528 0.000000 16 H 4.250619 6.227480 4.841744 2.750791 1.081191 17 H 3.818957 6.235000 4.887602 4.056334 1.080847 18 H 4.491055 5.605867 4.388489 1.079309 2.747335 19 H 4.646992 4.868984 4.002224 1.079257 4.054601 16 17 18 19 16 H 0.000000 17 H 1.803301 0.000000 18 H 2.153044 3.774630 0.000000 19 H 3.774460 5.134868 1.799020 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 -0.577104 -0.405025 1.716546 2 6 0 -0.209842 0.803573 1.141694 3 6 0 0.687892 -1.554608 0.029478 4 6 0 -0.125405 -1.618810 1.151864 5 1 0 -1.314698 -0.432349 2.521520 6 1 0 -0.527172 -2.564656 1.501750 7 6 0 1.045191 0.911547 0.368860 8 6 0 1.567516 -0.371487 -0.174492 9 1 0 0.897627 -2.441823 -0.570772 10 1 0 -0.626637 1.736860 1.525404 11 8 0 -0.647522 -0.811207 -1.195460 12 8 0 -2.757325 0.469786 -0.345116 13 16 0 -1.398347 0.385043 -0.782916 14 6 0 1.653935 2.092221 0.182402 15 6 0 2.752472 -0.498884 -0.786676 16 1 0 3.440699 0.322242 -0.931825 17 1 0 3.120237 -1.434340 -1.184043 18 1 0 2.571123 2.211210 -0.373939 19 1 0 1.283216 3.022376 0.585110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5656925 0.9434464 0.8576141 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8030707303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 0.024965 0.000049 0.011790 Ang= 3.16 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) = 0.646436783927E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218397 0.000248365 0.000410036 2 6 -0.000275630 -0.001212855 0.000082742 3 6 -0.000407305 -0.000457683 0.000091797 4 6 0.000860143 -0.000120645 0.000050822 5 1 0.000015539 -0.000003559 0.000020381 6 1 0.000026317 -0.000043675 0.000006761 7 6 0.000180455 0.000057972 -0.000060148 8 6 -0.000204482 0.000149018 -0.000277549 9 1 -0.000120776 0.000107705 0.000052136 10 1 0.000003641 0.000179881 -0.000034130 11 8 -0.000586472 0.000349565 0.000639037 12 8 0.000105195 0.000403854 0.000042742 13 16 0.000612757 0.000425889 -0.001095352 14 6 -0.000111524 -0.000193362 0.000102708 15 6 0.000093986 0.000057857 -0.000030397 16 1 0.000007229 -0.000006657 -0.000005968 17 1 -0.000000187 0.000006804 0.000000603 18 1 0.000017209 0.000002128 0.000006685 19 1 0.000002302 0.000049400 -0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212855 RMS 0.000327191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004346682 RMS 0.000586104 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09871 0.00246 0.00823 0.01054 0.01224 Eigenvalues --- 0.01711 0.01881 0.01921 0.02005 0.02336 Eigenvalues --- 0.02542 0.02983 0.04288 0.04406 0.04776 Eigenvalues --- 0.05753 0.07205 0.08328 0.08517 0.08618 Eigenvalues --- 0.09951 0.10363 0.10635 0.10766 0.10835 Eigenvalues --- 0.11532 0.13850 0.14685 0.15218 0.16026 Eigenvalues --- 0.17831 0.20337 0.25932 0.26465 0.26834 Eigenvalues --- 0.26928 0.27276 0.27886 0.27925 0.28084 Eigenvalues --- 0.34159 0.36910 0.38646 0.38980 0.45690 Eigenvalues --- 0.49802 0.53048 0.63147 0.75696 0.77028 Eigenvalues --- 1.25824 Eigenvectors required to have negative eigenvalues: R9 A23 R14 D25 D26 1 -0.70694 -0.24056 0.22348 -0.18494 -0.17661 D13 D9 R1 D1 D19 1 0.15931 0.15899 0.15448 -0.15314 -0.14667 RFO step: Lambda0=2.765150165D-05 Lambda=-4.83955849D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01303514 RMS(Int)= 0.00004548 Iteration 2 RMS(Cart)= 0.00007555 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62260 -0.00039 0.00000 0.00081 0.00082 2.62342 R2 2.66992 0.00031 0.00000 -0.00131 -0.00131 2.66861 R3 2.06385 -0.00002 0.00000 -0.00020 -0.00020 2.06365 R4 2.79273 0.00000 0.00000 0.00016 0.00016 2.79289 R5 2.06316 0.00005 0.00000 0.00012 0.00012 2.06328 R6 2.62211 -0.00056 0.00000 0.00121 0.00121 2.62332 R7 2.81253 -0.00020 0.00000 -0.00002 -0.00002 2.81251 R8 2.06270 -0.00014 0.00000 -0.00005 -0.00005 2.06265 R9 3.70138 0.00121 0.00000 -0.01814 -0.01814 3.68324 R10 2.05143 0.00000 0.00000 -0.00009 -0.00009 2.05134 R11 2.81197 -0.00006 0.00000 -0.00024 -0.00024 2.81173 R12 2.53486 0.00005 0.00000 -0.00001 -0.00001 2.53485 R13 2.53189 0.00006 0.00000 0.00014 0.00014 2.53203 R14 2.78050 -0.00057 0.00000 0.00064 0.00064 2.78114 R15 2.70282 0.00008 0.00000 -0.00022 -0.00022 2.70259 R16 2.03960 0.00002 0.00000 0.00000 0.00000 2.03959 R17 2.03950 0.00002 0.00000 0.00005 0.00005 2.03956 R18 2.04316 0.00000 0.00000 -0.00001 -0.00001 2.04315 R19 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 A1 2.09209 -0.00009 0.00000 -0.00094 -0.00096 2.09113 A2 2.10112 0.00006 0.00000 0.00010 0.00011 2.10122 A3 2.08175 0.00005 0.00000 0.00096 0.00097 2.08272 A4 2.10014 0.00001 0.00000 -0.00121 -0.00124 2.09890 A5 2.09190 0.00002 0.00000 -0.00005 -0.00004 2.09186 A6 2.03257 0.00001 0.00000 0.00015 0.00016 2.03273 A7 2.08754 -0.00024 0.00000 0.00028 0.00027 2.08781 A8 2.11746 0.00009 0.00000 -0.00118 -0.00118 2.11628 A9 1.69493 0.00099 0.00000 0.00176 0.00176 1.69668 A10 2.04565 0.00006 0.00000 0.00027 0.00027 2.04593 A11 1.58633 0.00044 0.00000 0.00121 0.00121 1.58754 A12 1.66653 -0.00109 0.00000 -0.00059 -0.00059 1.66594 A13 2.06114 0.00022 0.00000 -0.00051 -0.00052 2.06063 A14 2.09599 -0.00001 0.00000 0.00098 0.00099 2.09698 A15 2.11525 -0.00017 0.00000 -0.00062 -0.00062 2.11463 A16 2.01092 -0.00011 0.00000 -0.00044 -0.00048 2.01044 A17 2.12045 -0.00001 0.00000 -0.00035 -0.00033 2.12012 A18 2.15181 0.00012 0.00000 0.00079 0.00081 2.15262 A19 2.01299 0.00022 0.00000 -0.00025 -0.00028 2.01271 A20 2.10567 -0.00016 0.00000 -0.00019 -0.00018 2.10550 A21 2.16430 -0.00007 0.00000 0.00051 0.00052 2.16482 A22 2.07275 0.00435 0.00000 0.00548 0.00548 2.07823 A23 2.23807 0.00041 0.00000 0.00252 0.00252 2.24059 A24 2.15836 0.00000 0.00000 0.00018 0.00018 2.15855 A25 2.15416 0.00000 0.00000 -0.00018 -0.00018 2.15398 A26 1.97058 0.00000 0.00000 0.00001 0.00001 1.97059 A27 2.15567 0.00002 0.00000 0.00010 0.00010 2.15578 A28 2.15460 -0.00001 0.00000 -0.00003 -0.00003 2.15457 A29 1.97291 -0.00001 0.00000 -0.00007 -0.00007 1.97283 D1 -0.46440 0.00017 0.00000 -0.00466 -0.00465 -0.46905 D2 3.05081 0.00002 0.00000 -0.00125 -0.00125 3.04956 D3 2.81570 -0.00002 0.00000 -0.00574 -0.00573 2.80997 D4 0.04773 -0.00017 0.00000 -0.00233 -0.00233 0.04540 D5 0.00616 -0.00017 0.00000 -0.00588 -0.00588 0.00028 D6 -2.97998 -0.00039 0.00000 -0.00477 -0.00477 -2.98475 D7 3.01078 0.00002 0.00000 -0.00488 -0.00487 3.00591 D8 0.02464 -0.00020 0.00000 -0.00377 -0.00377 0.02088 D9 0.39118 -0.00016 0.00000 0.01539 0.01539 0.40657 D10 -2.75040 0.00004 0.00000 0.01789 0.01789 -2.73250 D11 -3.11180 -0.00002 0.00000 0.01207 0.01207 -3.09974 D12 0.02981 0.00019 0.00000 0.01457 0.01457 0.04438 D13 0.50333 0.00007 0.00000 0.00561 0.00561 0.50894 D14 -2.79552 0.00031 0.00000 0.00464 0.00464 -2.79087 D15 -2.91711 -0.00032 0.00000 0.00301 0.00301 -2.91411 D16 0.06722 -0.00008 0.00000 0.00204 0.00204 0.06926 D17 -1.15649 -0.00097 0.00000 0.00314 0.00314 -1.15335 D18 1.82785 -0.00072 0.00000 0.00217 0.00217 1.83002 D19 -0.54337 -0.00008 0.00000 0.00547 0.00548 -0.53789 D20 2.57657 -0.00026 0.00000 0.00862 0.00863 2.58520 D21 2.86580 0.00029 0.00000 0.00820 0.00821 2.87401 D22 -0.29745 0.00011 0.00000 0.01136 0.01136 -0.28609 D23 1.17926 0.00129 0.00000 0.00823 0.00823 1.18749 D24 -1.98398 0.00111 0.00000 0.01138 0.01138 -1.97260 D25 0.88953 -0.00025 0.00000 0.00840 0.00840 0.89793 D26 -1.20473 -0.00016 0.00000 0.00778 0.00778 -1.19695 D27 3.02869 -0.00019 0.00000 0.00740 0.00741 3.03610 D28 0.09530 0.00017 0.00000 -0.01502 -0.01502 0.08028 D29 -3.02382 0.00036 0.00000 -0.01829 -0.01828 -3.04210 D30 -3.04631 -0.00004 0.00000 -0.01758 -0.01758 -3.06389 D31 0.11775 0.00015 0.00000 -0.02084 -0.02084 0.09691 D32 3.13995 -0.00011 0.00000 -0.00207 -0.00207 3.13788 D33 0.01282 -0.00015 0.00000 -0.00273 -0.00273 0.01009 D34 -0.00162 0.00011 0.00000 0.00064 0.00064 -0.00098 D35 -3.12875 0.00007 0.00000 -0.00002 -0.00002 -3.12877 D36 -3.10738 0.00010 0.00000 -0.00251 -0.00251 -3.10989 D37 0.03106 0.00010 0.00000 -0.00259 -0.00259 0.02847 D38 0.01060 -0.00010 0.00000 0.00092 0.00092 0.01152 D39 -3.13413 -0.00009 0.00000 0.00083 0.00083 -3.13330 D40 -1.83694 -0.00081 0.00000 -0.01059 -0.01059 -1.84754 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.041089 0.001800 NO RMS Displacement 0.013044 0.001200 NO Predicted change in Energy=-1.045069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.074220 0.854360 -1.591640 2 6 0 -1.605482 1.529572 -0.472884 3 6 0 0.197135 0.507088 -2.288977 4 6 0 -1.158366 0.326864 -2.528217 5 1 0 -3.141958 0.838354 -1.820163 6 1 0 -1.513784 -0.071908 -3.473215 7 6 0 -0.268231 1.222374 0.076367 8 6 0 0.688798 0.616567 -0.888487 9 1 0 0.939785 0.313964 -3.065224 10 1 0 -2.311380 2.011962 0.206180 11 8 0 0.224514 2.446116 -2.484836 12 8 0 -1.909110 3.926576 -2.201015 13 16 0 -0.740090 3.255547 -1.723059 14 6 0 0.038228 1.477072 1.357196 15 6 0 1.906799 0.168378 -0.555442 16 1 0 2.299306 0.198513 0.451533 17 1 0 2.597495 -0.263477 -1.265842 18 1 0 1.001159 1.264362 1.795856 19 1 0 -0.658561 1.905884 2.061088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388252 0.000000 3 C 2.401236 2.755557 0.000000 4 C 1.412168 2.422976 1.388200 0.000000 5 H 1.092036 2.157245 3.388077 2.167395 0.000000 6 H 2.170803 3.402225 2.159838 1.085524 2.492410 7 C 2.485815 1.477933 2.514568 2.894501 3.464478 8 C 2.860986 2.504002 1.488317 2.486897 3.948659 9 H 3.398191 3.830967 1.091505 2.165821 4.299510 10 H 2.151382 1.091842 3.844880 3.412612 2.484609 11 O 2.935245 2.869998 1.949087 2.530903 3.789435 12 O 3.136417 2.970565 4.017077 3.691694 3.346950 13 S 2.750067 2.300180 2.958493 3.066010 3.408991 14 C 3.680467 2.460433 3.776333 4.225073 4.540612 15 C 4.170467 3.767729 2.458214 3.648588 5.247698 16 H 4.871593 4.227721 3.467670 4.566276 5.931050 17 H 4.814626 4.637760 2.720717 4.006068 5.870487 18 H 4.593603 3.465846 4.231522 4.923419 5.515659 19 H 4.056133 2.731169 4.648861 4.879019 4.729799 6 7 8 9 10 6 H 0.000000 7 C 3.978203 0.000000 8 C 3.464994 1.487902 0.000000 9 H 2.517013 3.486274 2.211955 0.000000 10 H 4.303094 2.194255 3.485182 4.914809 0.000000 11 O 3.215434 2.880990 2.472072 2.322614 3.723011 12 O 4.214576 3.897649 4.407723 4.681242 3.101960 13 S 3.838438 2.755790 3.114875 3.643665 2.781621 14 C 5.304804 1.341384 2.491346 4.660839 2.670506 15 C 4.502391 2.498169 1.339895 2.693569 4.666037 16 H 5.478725 2.789496 2.136389 3.772162 4.960566 17 H 4.670311 3.495949 2.135414 2.513805 5.607273 18 H 5.989463 2.137699 2.779012 4.953496 3.749518 19 H 5.938988 2.135102 3.489658 5.600713 2.486714 11 12 13 14 15 11 O 0.000000 12 O 2.612406 0.000000 13 S 1.471714 1.430151 0.000000 14 C 3.966731 4.738466 3.640978 0.000000 15 C 3.426475 5.602957 4.230835 2.976982 0.000000 16 H 4.240135 6.216529 4.828274 2.750892 1.081188 17 H 3.802483 6.224193 4.871555 4.057053 1.080845 18 H 4.508219 5.615339 4.402218 1.079307 2.747721 19 H 4.662306 4.879815 4.018458 1.079286 4.055395 16 17 18 19 16 H 0.000000 17 H 1.803255 0.000000 18 H 2.151378 3.775788 0.000000 19 H 3.775547 5.135804 1.799046 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 -0.575876 -0.387286 1.722989 2 6 0 -0.209109 0.814570 1.132848 3 6 0 0.683505 -1.554261 0.044282 4 6 0 -0.123673 -1.606575 1.172478 5 1 0 -1.312249 -0.404840 2.529209 6 1 0 -0.520587 -2.549305 1.535909 7 6 0 1.048859 0.913076 0.363367 8 6 0 1.563316 -0.374356 -0.176728 9 1 0 0.890007 -2.448685 -0.546266 10 1 0 -0.626930 1.752360 1.504460 11 8 0 -0.650705 -0.829452 -1.177795 12 8 0 -2.757037 0.480030 -0.357254 13 16 0 -1.397065 0.377496 -0.787713 14 6 0 1.667361 2.089134 0.179917 15 6 0 2.740050 -0.507934 -0.803444 16 1 0 3.427549 0.311021 -0.963527 17 1 0 3.101271 -1.446799 -1.198764 18 1 0 2.587908 2.201473 -0.372239 19 1 0 1.301416 3.022013 0.580766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5622375 0.9432575 0.8585199 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8132878060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004210 -0.000644 0.001241 Ang= 0.51 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) = 0.644825915748E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051246 0.000007582 0.000096225 2 6 -0.000114696 -0.000431596 0.000153574 3 6 -0.000083433 0.000201450 -0.000089584 4 6 0.000084182 -0.000125957 0.000026503 5 1 0.000009737 -0.000005662 0.000011692 6 1 0.000001876 -0.000031682 0.000017172 7 6 0.000014202 0.000044494 -0.000020184 8 6 0.000060441 0.000021907 -0.000046858 9 1 -0.000021109 -0.000035729 0.000017510 10 1 0.000016551 0.000064725 -0.000021700 11 8 0.000022202 -0.000032996 0.000254614 12 8 0.000067949 0.000252063 0.000007450 13 16 0.000021980 0.000117721 -0.000425260 14 6 -0.000028315 -0.000095726 0.000029216 15 6 -0.000001044 0.000027744 0.000001613 16 1 -0.000001673 0.000005546 -0.000001855 17 1 -0.000002824 -0.000000027 -0.000000818 18 1 0.000001651 -0.000005291 -0.000003742 19 1 0.000003569 0.000021435 -0.000005567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431596 RMS 0.000108710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001753014 RMS 0.000244776 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09065 0.00260 0.00827 0.01045 0.01223 Eigenvalues --- 0.01712 0.01877 0.01921 0.02004 0.02340 Eigenvalues --- 0.02528 0.02982 0.04288 0.04403 0.04779 Eigenvalues --- 0.05622 0.07077 0.08365 0.08517 0.08622 Eigenvalues --- 0.09922 0.10357 0.10632 0.10766 0.10835 Eigenvalues --- 0.11271 0.13887 0.14692 0.15229 0.16028 Eigenvalues --- 0.17852 0.20458 0.25933 0.26465 0.26834 Eigenvalues --- 0.26928 0.27277 0.27886 0.27925 0.28084 Eigenvalues --- 0.34088 0.36924 0.38603 0.38985 0.45680 Eigenvalues --- 0.49793 0.53053 0.63117 0.75697 0.77028 Eigenvalues --- 1.24710 Eigenvectors required to have negative eigenvalues: R9 A23 R14 D25 D26 1 -0.70444 -0.25949 0.22211 -0.18617 -0.17547 D19 D13 D1 R1 D20 1 -0.16037 0.16003 -0.15209 0.15073 -0.14601 RFO step: Lambda0=1.619525934D-06 Lambda=-1.43019735D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01153060 RMS(Int)= 0.00003138 Iteration 2 RMS(Cart)= 0.00005260 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62342 -0.00005 0.00000 -0.00018 -0.00018 2.62324 R2 2.66861 0.00010 0.00000 -0.00042 -0.00042 2.66819 R3 2.06365 -0.00001 0.00000 -0.00014 -0.00014 2.06350 R4 2.79289 -0.00002 0.00000 0.00004 0.00004 2.79292 R5 2.06328 0.00000 0.00000 -0.00013 -0.00013 2.06316 R6 2.62332 0.00000 0.00000 0.00078 0.00078 2.62410 R7 2.81251 0.00001 0.00000 0.00025 0.00025 2.81276 R8 2.06265 -0.00002 0.00000 0.00009 0.00009 2.06274 R9 3.68324 0.00035 0.00000 -0.00958 -0.00958 3.67366 R10 2.05134 0.00000 0.00000 -0.00008 -0.00008 2.05126 R11 2.81173 0.00000 0.00000 0.00015 0.00014 2.81187 R12 2.53485 0.00000 0.00000 0.00002 0.00002 2.53487 R13 2.53203 -0.00002 0.00000 0.00001 0.00001 2.53204 R14 2.78114 -0.00007 0.00000 -0.00007 -0.00007 2.78107 R15 2.70259 0.00006 0.00000 -0.00072 -0.00072 2.70187 R16 2.03959 0.00000 0.00000 0.00000 0.00000 2.03959 R17 2.03956 0.00000 0.00000 0.00001 0.00001 2.03957 R18 2.04315 0.00000 0.00000 -0.00002 -0.00002 2.04313 R19 2.04250 0.00000 0.00000 0.00000 0.00000 2.04250 A1 2.09113 0.00001 0.00000 -0.00040 -0.00040 2.09073 A2 2.10122 0.00000 0.00000 0.00020 0.00020 2.10143 A3 2.08272 0.00000 0.00000 0.00032 0.00032 2.08304 A4 2.09890 -0.00002 0.00000 -0.00092 -0.00093 2.09797 A5 2.09186 0.00003 0.00000 0.00050 0.00051 2.09236 A6 2.03273 0.00001 0.00000 0.00011 0.00011 2.03284 A7 2.08781 -0.00015 0.00000 0.00058 0.00057 2.08838 A8 2.11628 0.00009 0.00000 -0.00125 -0.00125 2.11503 A9 1.69668 0.00050 0.00000 0.00262 0.00262 1.69931 A10 2.04593 0.00000 0.00000 0.00004 0.00005 2.04597 A11 1.58754 0.00015 0.00000 -0.00143 -0.00143 1.58611 A12 1.66594 -0.00046 0.00000 0.00106 0.00106 1.66700 A13 2.06063 0.00006 0.00000 0.00018 0.00017 2.06080 A14 2.09698 0.00000 0.00000 0.00022 0.00022 2.09720 A15 2.11463 -0.00005 0.00000 -0.00042 -0.00041 2.11422 A16 2.01044 0.00000 0.00000 0.00042 0.00040 2.01085 A17 2.12012 0.00001 0.00000 -0.00042 -0.00041 2.11971 A18 2.15262 -0.00001 0.00000 -0.00001 0.00000 2.15262 A19 2.01271 0.00009 0.00000 -0.00030 -0.00032 2.01239 A20 2.10550 -0.00003 0.00000 0.00025 0.00026 2.10575 A21 2.16482 -0.00006 0.00000 0.00010 0.00011 2.16493 A22 2.07823 0.00175 0.00000 0.00218 0.00218 2.08041 A23 2.24059 0.00021 0.00000 0.00332 0.00332 2.24391 A24 2.15855 -0.00001 0.00000 0.00002 0.00002 2.15857 A25 2.15398 0.00000 0.00000 -0.00007 -0.00007 2.15391 A26 1.97059 0.00001 0.00000 0.00004 0.00004 1.97063 A27 2.15578 0.00000 0.00000 0.00005 0.00005 2.15582 A28 2.15457 0.00000 0.00000 -0.00008 -0.00008 2.15449 A29 1.97283 0.00000 0.00000 0.00004 0.00004 1.97287 D1 -0.46905 0.00005 0.00000 -0.00140 -0.00139 -0.47044 D2 3.04956 0.00001 0.00000 -0.00048 -0.00047 3.04909 D3 2.80997 -0.00003 0.00000 -0.00246 -0.00246 2.80751 D4 0.04540 -0.00007 0.00000 -0.00154 -0.00154 0.04386 D5 0.00028 -0.00007 0.00000 -0.00435 -0.00435 -0.00407 D6 -2.98475 -0.00018 0.00000 -0.00418 -0.00418 -2.98893 D7 3.00591 0.00001 0.00000 -0.00330 -0.00330 3.00261 D8 0.02088 -0.00010 0.00000 -0.00313 -0.00313 0.01775 D9 0.40657 -0.00006 0.00000 0.01014 0.01014 0.41671 D10 -2.73250 0.00004 0.00000 0.01252 0.01252 -2.71998 D11 -3.09974 -0.00002 0.00000 0.00934 0.00934 -3.09039 D12 0.04438 0.00008 0.00000 0.01172 0.01173 0.05611 D13 0.50894 0.00004 0.00000 0.00164 0.00163 0.51058 D14 -2.79087 0.00016 0.00000 0.00152 0.00152 -2.78935 D15 -2.91411 -0.00019 0.00000 -0.00098 -0.00098 -2.91509 D16 0.06926 -0.00008 0.00000 -0.00109 -0.00109 0.06817 D17 -1.15335 -0.00040 0.00000 0.00167 0.00166 -1.15169 D18 1.83002 -0.00028 0.00000 0.00155 0.00155 1.83157 D19 -0.53789 -0.00006 0.00000 0.00731 0.00731 -0.53058 D20 2.58520 -0.00015 0.00000 0.01037 0.01037 2.59557 D21 2.87401 0.00015 0.00000 0.01003 0.01003 2.88404 D22 -0.28609 0.00007 0.00000 0.01309 0.01309 -0.27299 D23 1.18749 0.00059 0.00000 0.00958 0.00957 1.19707 D24 -1.97260 0.00051 0.00000 0.01264 0.01264 -1.95997 D25 0.89793 -0.00024 0.00000 0.00489 0.00489 0.90281 D26 -1.19695 -0.00016 0.00000 0.00429 0.00429 -1.19266 D27 3.03610 -0.00015 0.00000 0.00434 0.00434 3.04044 D28 0.08028 0.00009 0.00000 -0.01232 -0.01232 0.06796 D29 -3.04210 0.00018 0.00000 -0.01550 -0.01550 -3.05760 D30 -3.06389 -0.00001 0.00000 -0.01475 -0.01475 -3.07864 D31 0.09691 0.00008 0.00000 -0.01793 -0.01793 0.07898 D32 3.13788 -0.00006 0.00000 -0.00242 -0.00241 3.13547 D33 0.01009 -0.00007 0.00000 -0.00240 -0.00239 0.00769 D34 -0.00098 0.00005 0.00000 0.00017 0.00017 -0.00081 D35 -3.12877 0.00004 0.00000 0.00019 0.00019 -3.12859 D36 -3.10989 0.00004 0.00000 -0.00287 -0.00287 -3.11276 D37 0.02847 0.00004 0.00000 -0.00286 -0.00286 0.02561 D38 0.01152 -0.00005 0.00000 0.00046 0.00046 0.01198 D39 -3.13330 -0.00005 0.00000 0.00047 0.00047 -3.13283 D40 -1.84754 -0.00051 0.00000 -0.00938 -0.00938 -1.85692 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.041230 0.001800 NO RMS Displacement 0.011537 0.001200 NO Predicted change in Energy=-6.358768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076987 0.855844 -1.590198 2 6 0 -1.605923 1.533188 -0.473826 3 6 0 0.193656 0.502956 -2.288032 4 6 0 -1.162686 0.322049 -2.524386 5 1 0 -3.144749 0.841970 -1.818382 6 1 0 -1.519197 -0.082349 -3.466527 7 6 0 -0.270367 1.220856 0.076700 8 6 0 0.688371 0.618926 -0.889002 9 1 0 0.934236 0.303241 -3.064654 10 1 0 -2.309628 2.021014 0.203521 11 8 0 0.226349 2.436021 -2.491499 12 8 0 -1.892788 3.938772 -2.200566 13 16 0 -0.729536 3.254509 -1.728478 14 6 0 0.032232 1.465613 1.360393 15 6 0 1.911430 0.182715 -0.558586 16 1 0 2.307324 0.220331 0.446800 17 1 0 2.603243 -0.245970 -1.269814 18 1 0 0.992968 1.247058 1.800980 19 1 0 -0.665911 1.891421 2.064777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388157 0.000000 3 C 2.401525 2.755214 0.000000 4 C 1.411946 2.422419 1.388615 0.000000 5 H 1.091960 2.157220 3.388281 2.167333 0.000000 6 H 2.170702 3.402020 2.159929 1.085480 2.492623 7 C 2.485087 1.477952 2.514489 2.893049 3.463663 8 C 2.862693 2.504402 1.488448 2.487776 3.950481 9 H 3.398067 3.831132 1.091553 2.165485 4.299016 10 H 2.151551 1.091776 3.844316 3.412248 2.485089 11 O 2.935074 2.871120 1.944019 2.529699 3.789247 12 O 3.148162 2.975022 4.020663 3.703862 3.362091 13 S 2.754693 2.303291 2.955744 3.069268 3.414920 14 C 3.677853 2.460178 3.776741 4.222212 4.537262 15 C 4.174302 3.768652 2.458513 3.651571 5.252300 16 H 4.876005 4.229025 3.467965 4.569383 5.936546 17 H 4.818838 4.638543 2.720987 4.009840 5.875709 18 H 4.591052 3.465667 4.232329 4.920496 5.512221 19 H 4.052456 2.730652 4.649047 4.875462 4.724924 6 7 8 9 10 6 H 0.000000 7 C 3.976478 0.000000 8 C 3.465368 1.487978 0.000000 9 H 2.515852 3.487290 2.212141 0.000000 10 H 4.303275 2.194293 3.485320 4.914709 0.000000 11 O 3.215556 2.884267 2.466433 2.319129 3.723781 12 O 4.232215 3.899392 4.404992 4.685701 3.103416 13 S 3.844346 2.757761 3.108291 3.641906 2.784029 14 C 5.301157 1.341395 2.491420 4.663235 2.670417 15 C 4.505061 2.498312 1.339899 2.692548 4.666635 16 H 5.481605 2.789716 2.136412 3.771280 4.961642 17 H 4.674059 3.496043 2.135369 2.511706 5.607694 18 H 5.985392 2.137719 2.779088 4.956676 3.749403 19 H 5.934575 2.135079 3.489718 5.603021 2.486538 11 12 13 14 15 11 O 0.000000 12 O 2.614124 0.000000 13 S 1.471679 1.429769 0.000000 14 C 3.976989 4.743695 3.649871 0.000000 15 C 3.413655 5.592508 4.216547 2.976524 0.000000 16 H 4.227687 6.202926 4.812545 2.749805 1.081179 17 H 3.786187 6.212299 4.855012 4.056798 1.080843 18 H 4.519592 5.620079 4.410663 1.079305 2.746625 19 H 4.674651 4.887743 4.031233 1.079292 4.055169 16 17 18 19 16 H 0.000000 17 H 1.803266 0.000000 18 H 2.148372 3.775168 0.000000 19 H 3.774986 5.135690 1.799075 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 -0.574324 -0.373396 1.730210 2 6 0 -0.207631 0.823094 1.129437 3 6 0 0.680070 -1.554699 0.057386 4 6 0 -0.122444 -1.597073 1.189830 5 1 0 -1.309485 -0.383853 2.537555 6 1 0 -0.516134 -2.536936 1.563905 7 6 0 1.051116 0.913755 0.360230 8 6 0 1.558925 -0.376855 -0.178781 9 1 0 0.885483 -2.455564 -0.523764 10 1 0 -0.625094 1.764364 1.492355 11 8 0 -0.652709 -0.843144 -1.165969 12 8 0 -2.755863 0.489348 -0.369191 13 16 0 -1.395078 0.371221 -0.791742 14 6 0 1.677367 2.085976 0.178443 15 6 0 2.727389 -0.514064 -0.820025 16 1 0 3.412754 0.303888 -0.993742 17 1 0 3.083359 -1.455221 -1.214652 18 1 0 2.599870 2.192698 -0.371553 19 1 0 1.316268 3.021014 0.578673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5572224 0.9431213 0.8599922 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7918273816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003206 -0.000567 0.001026 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644220432810E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048947 0.000032850 -0.000030794 2 6 0.000086672 -0.000130156 0.000149719 3 6 -0.000106216 0.000155288 -0.000087819 4 6 -0.000000281 -0.000046474 -0.000011316 5 1 0.000000740 -0.000004997 0.000002191 6 1 0.000001139 -0.000016833 0.000010911 7 6 -0.000009519 0.000003942 0.000024754 8 6 0.000021769 0.000018742 0.000006788 9 1 0.000024858 -0.000015331 0.000024424 10 1 0.000018942 0.000054788 -0.000039676 11 8 0.000107104 -0.000043542 0.000067521 12 8 -0.000012444 0.000130838 -0.000050310 13 16 -0.000160312 -0.000083307 -0.000068636 14 6 0.000004450 -0.000037893 0.000002131 15 6 -0.000026791 -0.000039167 0.000008805 16 1 -0.000003356 -0.000000541 0.000000984 17 1 0.000001092 0.000002809 0.000000056 18 1 -0.000000808 0.000005461 -0.000003192 19 1 0.000004012 0.000013522 -0.000006542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160312 RMS 0.000056858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237946 RMS 0.000067195 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08229 0.00234 0.00870 0.01038 0.01222 Eigenvalues --- 0.01713 0.01873 0.01921 0.02005 0.02316 Eigenvalues --- 0.02505 0.02980 0.04286 0.04401 0.04782 Eigenvalues --- 0.05493 0.06962 0.08431 0.08517 0.08635 Eigenvalues --- 0.09839 0.10344 0.10611 0.10761 0.10833 Eigenvalues --- 0.10894 0.13929 0.14699 0.15247 0.16029 Eigenvalues --- 0.17903 0.20644 0.25934 0.26464 0.26834 Eigenvalues --- 0.26928 0.27277 0.27887 0.27925 0.28084 Eigenvalues --- 0.33999 0.36932 0.38532 0.38992 0.45666 Eigenvalues --- 0.49788 0.53059 0.63078 0.75697 0.77026 Eigenvalues --- 1.22855 Eigenvectors required to have negative eigenvalues: R9 A23 R14 D25 D26 1 -0.69741 -0.28239 0.21985 -0.18888 -0.17777 D13 D9 D1 D19 R1 1 0.16043 0.15803 -0.15735 -0.15279 0.14691 RFO step: Lambda0=3.821088835D-07 Lambda=-2.02169760D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172946 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62324 0.00008 0.00000 -0.00029 -0.00029 2.62294 R2 2.66819 0.00002 0.00000 0.00050 0.00050 2.66870 R3 2.06350 0.00000 0.00000 0.00004 0.00004 2.06355 R4 2.79292 -0.00010 0.00000 -0.00007 -0.00007 2.79285 R5 2.06316 -0.00001 0.00000 -0.00004 -0.00004 2.06311 R6 2.62410 -0.00006 0.00000 -0.00064 -0.00064 2.62347 R7 2.81276 0.00005 0.00000 -0.00011 -0.00011 2.81265 R8 2.06274 0.00000 0.00000 -0.00005 -0.00005 2.06268 R9 3.67366 0.00001 0.00000 0.00475 0.00475 3.67841 R10 2.05126 0.00000 0.00000 0.00002 0.00002 2.05128 R11 2.81187 -0.00008 0.00000 -0.00004 -0.00004 2.81183 R12 2.53487 -0.00001 0.00000 -0.00002 -0.00002 2.53484 R13 2.53204 -0.00001 0.00000 0.00003 0.00003 2.53208 R14 2.78107 0.00008 0.00000 -0.00059 -0.00059 2.78048 R15 2.70187 0.00009 0.00000 0.00018 0.00018 2.70205 R16 2.03959 0.00000 0.00000 0.00001 0.00001 2.03960 R17 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R18 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R19 2.04250 0.00000 0.00000 -0.00001 -0.00001 2.04249 A1 2.09073 0.00006 0.00000 0.00023 0.00023 2.09096 A2 2.10143 -0.00002 0.00000 0.00007 0.00007 2.10150 A3 2.08304 -0.00003 0.00000 -0.00029 -0.00029 2.08275 A4 2.09797 0.00001 0.00000 0.00002 0.00002 2.09800 A5 2.09236 0.00000 0.00000 0.00035 0.00035 2.09272 A6 2.03284 0.00000 0.00000 0.00026 0.00026 2.03310 A7 2.08838 -0.00001 0.00000 0.00010 0.00010 2.08848 A8 2.11503 0.00009 0.00000 0.00047 0.00047 2.11550 A9 1.69931 -0.00006 0.00000 0.00010 0.00010 1.69940 A10 2.04597 -0.00010 0.00000 -0.00030 -0.00030 2.04567 A11 1.58611 0.00016 0.00000 -0.00107 -0.00107 1.58504 A12 1.66700 -0.00005 0.00000 -0.00006 -0.00006 1.66694 A13 2.06080 -0.00009 0.00000 0.00000 0.00000 2.06080 A14 2.09720 0.00006 0.00000 -0.00022 -0.00022 2.09698 A15 2.11422 0.00004 0.00000 0.00028 0.00028 2.11450 A16 2.01085 -0.00007 0.00000 -0.00004 -0.00004 2.01080 A17 2.11971 0.00005 0.00000 -0.00002 -0.00002 2.11969 A18 2.15262 0.00002 0.00000 0.00006 0.00006 2.15268 A19 2.01239 0.00009 0.00000 0.00032 0.00032 2.01271 A20 2.10575 -0.00004 0.00000 -0.00012 -0.00012 2.10564 A21 2.16493 -0.00005 0.00000 -0.00021 -0.00021 2.16472 A22 2.08041 0.00024 0.00000 -0.00091 -0.00091 2.07950 A23 2.24391 0.00000 0.00000 -0.00060 -0.00060 2.24331 A24 2.15857 0.00000 0.00000 -0.00002 -0.00002 2.15855 A25 2.15391 0.00000 0.00000 0.00001 0.00001 2.15392 A26 1.97063 0.00000 0.00000 0.00002 0.00002 1.97065 A27 2.15582 0.00000 0.00000 0.00000 0.00000 2.15582 A28 2.15449 0.00000 0.00000 0.00001 0.00001 2.15450 A29 1.97287 0.00000 0.00000 -0.00001 -0.00001 1.97286 D1 -0.47044 0.00001 0.00000 0.00081 0.00081 -0.46964 D2 3.04909 -0.00002 0.00000 -0.00117 -0.00117 3.04792 D3 2.80751 -0.00002 0.00000 0.00080 0.00080 2.80831 D4 0.04386 -0.00005 0.00000 -0.00118 -0.00118 0.04268 D5 -0.00407 -0.00006 0.00000 -0.00017 -0.00017 -0.00424 D6 -2.98893 -0.00008 0.00000 -0.00058 -0.00058 -2.98950 D7 3.00261 -0.00003 0.00000 -0.00014 -0.00014 3.00247 D8 0.01775 -0.00004 0.00000 -0.00054 -0.00054 0.01720 D9 0.41671 0.00000 0.00000 -0.00064 -0.00064 0.41607 D10 -2.71998 -0.00001 0.00000 0.00011 0.00011 -2.71986 D11 -3.09039 0.00003 0.00000 0.00130 0.00130 -3.08909 D12 0.05611 0.00002 0.00000 0.00205 0.00205 0.05816 D13 0.51058 0.00003 0.00000 -0.00066 -0.00066 0.50991 D14 -2.78935 0.00005 0.00000 -0.00030 -0.00030 -2.78965 D15 -2.91509 -0.00005 0.00000 0.00040 0.00040 -2.91469 D16 0.06817 -0.00003 0.00000 0.00076 0.00076 0.06894 D17 -1.15169 -0.00012 0.00000 0.00051 0.00051 -1.15118 D18 1.83157 -0.00010 0.00000 0.00087 0.00087 1.83244 D19 -0.53058 -0.00004 0.00000 0.00076 0.00076 -0.52982 D20 2.59557 -0.00005 0.00000 0.00009 0.00009 2.59566 D21 2.88404 0.00001 0.00000 -0.00039 -0.00039 2.88365 D22 -0.27299 0.00000 0.00000 -0.00106 -0.00106 -0.27405 D23 1.19707 -0.00002 0.00000 0.00026 0.00026 1.19733 D24 -1.95997 -0.00003 0.00000 -0.00041 -0.00041 -1.96038 D25 0.90281 -0.00021 0.00000 -0.00427 -0.00427 0.89854 D26 -1.19266 -0.00022 0.00000 -0.00421 -0.00421 -1.19687 D27 3.04044 -0.00013 0.00000 -0.00378 -0.00378 3.03666 D28 0.06796 -0.00002 0.00000 -0.00017 -0.00017 0.06779 D29 -3.05760 0.00000 0.00000 0.00052 0.00052 -3.05707 D30 -3.07864 -0.00001 0.00000 -0.00094 -0.00094 -3.07958 D31 0.07898 0.00001 0.00000 -0.00024 -0.00024 0.07874 D32 3.13547 0.00001 0.00000 -0.00044 -0.00044 3.13503 D33 0.00769 -0.00001 0.00000 -0.00094 -0.00094 0.00675 D34 -0.00081 0.00000 0.00000 0.00037 0.00037 -0.00044 D35 -3.12859 -0.00002 0.00000 -0.00013 -0.00013 -3.12872 D36 -3.11276 0.00001 0.00000 0.00042 0.00042 -3.11235 D37 0.02561 0.00001 0.00000 0.00059 0.00059 0.02619 D38 0.01198 0.00000 0.00000 -0.00031 -0.00031 0.01167 D39 -3.13283 0.00000 0.00000 -0.00014 -0.00014 -3.13297 D40 -1.85692 -0.00023 0.00000 0.00199 0.00199 -1.85493 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.010821 0.001800 NO RMS Displacement 0.001730 0.001200 NO Predicted change in Energy=-8.197945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076635 0.856521 -1.589645 2 6 0 -1.605633 1.533099 -0.472975 3 6 0 0.193702 0.502790 -2.287841 4 6 0 -1.162385 0.322560 -2.524192 5 1 0 -3.144353 0.843138 -1.818168 6 1 0 -1.519333 -0.081674 -3.466250 7 6 0 -0.269962 1.220727 0.077151 8 6 0 0.688485 0.618958 -0.888911 9 1 0 0.934529 0.303525 -3.064304 10 1 0 -2.308928 2.021948 0.204022 11 8 0 0.227232 2.438511 -2.489939 12 8 0 -1.895100 3.937143 -2.206292 13 16 0 -0.732171 3.255105 -1.729916 14 6 0 0.032664 1.464538 1.361004 15 6 0 1.911399 0.182250 -0.558540 16 1 0 2.307300 0.219597 0.446847 17 1 0 2.603118 -0.246461 -1.269835 18 1 0 0.993389 1.245550 1.801419 19 1 0 -0.665281 1.890343 2.065585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388003 0.000000 3 C 2.401464 2.755518 0.000000 4 C 1.412213 2.422677 1.388278 0.000000 5 H 1.091982 2.157139 3.388073 2.167410 0.000000 6 H 2.170816 3.402151 2.159799 1.085491 2.492417 7 C 2.484939 1.477914 2.514678 2.893114 3.463659 8 C 2.862403 2.504322 1.488392 2.487512 3.950243 9 H 3.398166 3.831352 1.091525 2.165440 4.298990 10 H 2.151609 1.091753 3.844526 3.412570 2.485313 11 O 2.936158 2.871813 1.946531 2.531691 3.789997 12 O 3.146973 2.977853 4.020512 3.701775 3.359188 13 S 2.753264 2.303940 2.956984 3.068514 3.412330 14 C 3.677656 2.460121 3.776898 4.222204 4.537258 15 C 4.173995 3.768504 2.458396 3.651250 5.252053 16 H 4.875638 4.228758 3.467854 4.569068 5.936296 17 H 4.818603 4.638470 2.720845 4.009515 5.875485 18 H 4.590828 3.465612 4.232403 4.920384 5.512192 19 H 4.052334 2.730599 4.649244 4.875562 4.725037 6 7 8 9 10 6 H 0.000000 7 C 3.976539 0.000000 8 C 3.465259 1.487958 0.000000 9 H 2.516222 3.487234 2.211871 0.000000 10 H 4.303438 2.194410 3.485307 4.914768 0.000000 11 O 3.217919 2.884468 2.467148 2.321277 3.723313 12 O 4.228425 3.903089 4.406898 4.684672 3.106258 13 S 3.842990 2.760040 3.110437 3.642842 2.783335 14 C 5.301117 1.341382 2.491430 4.663117 2.670650 15 C 4.504926 2.498174 1.339917 2.692181 4.666600 16 H 5.481442 2.789483 2.136422 3.770905 4.961552 17 H 4.673970 3.495941 2.135387 2.511333 5.607685 18 H 5.985284 2.137702 2.779111 4.956424 3.749637 19 H 5.934598 2.135072 3.489720 5.602958 2.486828 11 12 13 14 15 11 O 0.000000 12 O 2.613550 0.000000 13 S 1.471365 1.429865 0.000000 14 C 3.976964 4.749279 3.653065 0.000000 15 C 3.414299 5.594974 4.219362 2.976332 0.000000 16 H 4.227881 6.206404 4.815702 2.749460 1.081172 17 H 3.787157 6.213972 4.857652 4.056608 1.080838 18 H 4.519503 5.625814 4.414316 1.079312 2.746407 19 H 4.674384 4.893953 4.033965 1.079292 4.054983 16 17 18 19 16 H 0.000000 17 H 1.803252 0.000000 18 H 2.147977 3.774907 0.000000 19 H 3.774645 5.135503 1.799091 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 -0.574118 -0.368853 1.730050 2 6 0 -0.205592 0.826126 1.127750 3 6 0 0.679237 -1.555008 0.059970 4 6 0 -0.123598 -1.594313 1.191883 5 1 0 -1.309737 -0.377220 2.537032 6 1 0 -0.518584 -2.532888 1.567851 7 6 0 1.053146 0.913762 0.358252 8 6 0 1.559171 -0.378493 -0.178440 9 1 0 0.883645 -2.456795 -0.520051 10 1 0 -0.622668 1.768550 1.488039 11 8 0 -0.653396 -0.841947 -1.166659 12 8 0 -2.757834 0.486463 -0.368344 13 16 0 -1.396789 0.371004 -0.791118 14 6 0 1.681313 2.084714 0.174996 15 6 0 2.727703 -0.518266 -0.819045 16 1 0 3.414090 0.298548 -0.994031 17 1 0 3.082627 -1.460530 -1.211955 18 1 0 2.604115 2.189178 -0.374947 19 1 0 1.321395 3.020952 0.573478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583452 0.9422088 0.8593614 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7630394859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000817 -0.000168 0.000354 Ang= 0.10 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) = 0.644104457990E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010186 0.000060559 0.000089577 2 6 -0.000056745 -0.000203427 0.000039405 3 6 -0.000065132 -0.000077950 -0.000001094 4 6 0.000087924 -0.000033797 -0.000026366 5 1 0.000004225 -0.000004107 0.000002104 6 1 0.000002402 0.000009981 -0.000000929 7 6 -0.000015901 0.000004614 -0.000019646 8 6 0.000028369 0.000025169 -0.000003914 9 1 0.000003323 -0.000003579 0.000005302 10 1 0.000005445 0.000007360 -0.000006750 11 8 -0.000025158 0.000084258 0.000073046 12 8 0.000045371 0.000042519 0.000041968 13 16 0.000001150 0.000095924 -0.000197780 14 6 0.000006772 0.000013854 0.000000137 15 6 -0.000009494 -0.000022318 0.000007604 16 1 -0.000001495 -0.000001194 -0.000000873 17 1 -0.000000732 0.000001075 0.000000215 18 1 -0.000000232 -0.000000995 -0.000001022 19 1 0.000000094 0.000002054 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203427 RMS 0.000050989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595616 RMS 0.000084926 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09554 0.00313 0.01035 0.01211 0.01421 Eigenvalues --- 0.01714 0.01859 0.01922 0.01993 0.02183 Eigenvalues --- 0.02485 0.02982 0.04298 0.04405 0.04777 Eigenvalues --- 0.05647 0.06964 0.08502 0.08519 0.08693 Eigenvalues --- 0.09724 0.10323 0.10537 0.10699 0.10777 Eigenvalues --- 0.10836 0.13935 0.14698 0.15259 0.16030 Eigenvalues --- 0.17961 0.20783 0.25934 0.26461 0.26834 Eigenvalues --- 0.26928 0.27276 0.27896 0.27925 0.28084 Eigenvalues --- 0.33981 0.36901 0.38463 0.38995 0.45625 Eigenvalues --- 0.49807 0.53064 0.63038 0.75697 0.77022 Eigenvalues --- 1.21334 Eigenvectors required to have negative eigenvalues: R9 A23 R14 D19 D1 1 -0.73067 -0.28843 0.22814 -0.16040 -0.15932 D13 R1 D9 D3 D40 1 0.15545 0.15332 0.14818 -0.14560 -0.14552 RFO step: Lambda0=8.344331746D-07 Lambda=-1.16112925D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145047 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62294 -0.00007 0.00000 0.00002 0.00002 2.62296 R2 2.66870 0.00006 0.00000 -0.00013 -0.00013 2.66856 R3 2.06355 0.00000 0.00000 -0.00002 -0.00002 2.06353 R4 2.79285 -0.00002 0.00000 -0.00006 -0.00006 2.79279 R5 2.06311 0.00000 0.00000 -0.00005 -0.00005 2.06306 R6 2.62347 -0.00004 0.00000 0.00022 0.00022 2.62369 R7 2.81265 0.00002 0.00000 0.00013 0.00013 2.81279 R8 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R9 3.67841 0.00023 0.00000 -0.00278 -0.00278 3.67563 R10 2.05128 0.00000 0.00000 -0.00005 -0.00005 2.05123 R11 2.81183 0.00000 0.00000 0.00002 0.00002 2.81185 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53485 R13 2.53208 0.00000 0.00000 -0.00004 -0.00004 2.53203 R14 2.78048 -0.00003 0.00000 0.00010 0.00010 2.78058 R15 2.70205 -0.00003 0.00000 -0.00017 -0.00017 2.70188 R16 2.03960 0.00000 0.00000 -0.00001 -0.00001 2.03960 R17 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03956 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04248 A1 2.09096 0.00000 0.00000 0.00000 0.00000 2.09095 A2 2.10150 0.00000 0.00000 -0.00002 -0.00002 2.10148 A3 2.08275 0.00000 0.00000 0.00004 0.00004 2.08279 A4 2.09800 0.00000 0.00000 0.00010 0.00010 2.09810 A5 2.09272 0.00001 0.00000 0.00008 0.00008 2.09280 A6 2.03310 0.00000 0.00000 0.00006 0.00006 2.03315 A7 2.08848 -0.00005 0.00000 -0.00043 -0.00043 2.08805 A8 2.11550 0.00003 0.00000 0.00001 0.00001 2.11551 A9 1.69940 0.00013 0.00000 0.00072 0.00072 1.70012 A10 2.04567 0.00000 0.00000 0.00008 0.00008 2.04575 A11 1.58504 0.00009 0.00000 0.00053 0.00053 1.58557 A12 1.66694 -0.00016 0.00000 -0.00004 -0.00004 1.66690 A13 2.06080 0.00002 0.00000 -0.00010 -0.00010 2.06070 A14 2.09698 0.00000 0.00000 0.00012 0.00012 2.09710 A15 2.11450 -0.00002 0.00000 0.00000 0.00000 2.11449 A16 2.01080 0.00000 0.00000 -0.00002 -0.00002 2.01078 A17 2.11969 0.00000 0.00000 0.00008 0.00008 2.11977 A18 2.15268 0.00000 0.00000 -0.00006 -0.00006 2.15261 A19 2.01271 0.00002 0.00000 -0.00017 -0.00017 2.01253 A20 2.10564 -0.00001 0.00000 0.00008 0.00008 2.10571 A21 2.16472 -0.00002 0.00000 0.00009 0.00009 2.16481 A22 2.07950 0.00060 0.00000 0.00068 0.00068 2.08018 A23 2.24331 0.00012 0.00000 0.00084 0.00084 2.24415 A24 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15854 A25 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A26 1.97065 0.00000 0.00000 0.00002 0.00002 1.97067 A27 2.15582 0.00000 0.00000 -0.00002 -0.00002 2.15580 A28 2.15450 0.00000 0.00000 0.00001 0.00001 2.15451 A29 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 D1 -0.46964 0.00003 0.00000 0.00010 0.00010 -0.46954 D2 3.04792 0.00000 0.00000 -0.00066 -0.00066 3.04726 D3 2.80831 0.00000 0.00000 -0.00008 -0.00008 2.80823 D4 0.04268 -0.00003 0.00000 -0.00084 -0.00084 0.04185 D5 -0.00424 -0.00002 0.00000 -0.00018 -0.00018 -0.00441 D6 -2.98950 -0.00006 0.00000 -0.00026 -0.00026 -2.98976 D7 3.00247 0.00001 0.00000 -0.00001 -0.00001 3.00246 D8 0.01720 -0.00003 0.00000 -0.00009 -0.00009 0.01712 D9 0.41607 -0.00004 0.00000 -0.00114 -0.00114 0.41493 D10 -2.71986 -0.00002 0.00000 -0.00111 -0.00111 -2.72098 D11 -3.08909 -0.00002 0.00000 -0.00040 -0.00040 -3.08950 D12 0.05816 0.00001 0.00000 -0.00037 -0.00037 0.05778 D13 0.50991 0.00000 0.00000 0.00122 0.00122 0.51113 D14 -2.78965 0.00004 0.00000 0.00131 0.00131 -2.78834 D15 -2.91469 -0.00007 0.00000 -0.00016 -0.00016 -2.91485 D16 0.06894 -0.00002 0.00000 -0.00007 -0.00007 0.06887 D17 -1.15118 -0.00017 0.00000 0.00025 0.00026 -1.15092 D18 1.83244 -0.00012 0.00000 0.00035 0.00035 1.83279 D19 -0.52982 -0.00002 0.00000 -0.00222 -0.00222 -0.53205 D20 2.59566 -0.00005 0.00000 -0.00289 -0.00289 2.59277 D21 2.88365 0.00005 0.00000 -0.00090 -0.00090 2.88276 D22 -0.27405 0.00001 0.00000 -0.00156 -0.00156 -0.27561 D23 1.19733 0.00018 0.00000 -0.00113 -0.00113 1.19619 D24 -1.96038 0.00014 0.00000 -0.00180 -0.00180 -1.96217 D25 0.89854 -0.00005 0.00000 -0.00121 -0.00121 0.89733 D26 -1.19687 -0.00003 0.00000 -0.00093 -0.00093 -1.19780 D27 3.03666 -0.00003 0.00000 -0.00107 -0.00107 3.03559 D28 0.06779 0.00004 0.00000 0.00211 0.00211 0.06990 D29 -3.05707 0.00008 0.00000 0.00280 0.00280 -3.05427 D30 -3.07958 0.00002 0.00000 0.00208 0.00208 -3.07750 D31 0.07874 0.00005 0.00000 0.00277 0.00277 0.08151 D32 3.13503 -0.00002 0.00000 0.00009 0.00009 3.13512 D33 0.00675 -0.00002 0.00000 -0.00003 -0.00003 0.00672 D34 -0.00044 0.00001 0.00000 0.00012 0.00012 -0.00032 D35 -3.12872 0.00001 0.00000 0.00001 0.00001 -3.12871 D36 -3.11235 0.00002 0.00000 0.00049 0.00049 -3.11186 D37 0.02619 0.00002 0.00000 0.00051 0.00051 0.02670 D38 0.01167 -0.00002 0.00000 -0.00023 -0.00023 0.01144 D39 -3.13297 -0.00002 0.00000 -0.00022 -0.00022 -3.13319 D40 -1.85493 -0.00011 0.00000 0.00059 0.00059 -1.85434 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.006175 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy=-1.633471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076388 0.855816 -1.589635 2 6 0 -1.605770 1.532397 -0.472794 3 6 0 0.194171 0.504436 -2.288181 4 6 0 -1.161882 0.322928 -2.524438 5 1 0 -3.144138 0.841528 -1.817910 6 1 0 -1.518527 -0.081512 -3.466494 7 6 0 -0.269772 1.221107 0.077068 8 6 0 0.688628 0.619149 -0.888940 9 1 0 0.935121 0.305926 -3.064718 10 1 0 -2.309234 2.020998 0.204165 11 8 0 0.227053 2.438828 -2.488959 12 8 0 -1.896055 3.937413 -2.206315 13 16 0 -0.733224 3.255410 -1.729924 14 6 0 0.033275 1.465907 1.360635 15 6 0 1.910716 0.180452 -0.558240 16 1 0 2.306038 0.216329 0.447427 17 1 0 2.602286 -0.248543 -1.269502 18 1 0 0.994324 1.247760 1.800751 19 1 0 -0.664582 1.891838 2.065222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388012 0.000000 3 C 2.401431 2.755380 0.000000 4 C 1.412143 2.422621 1.388395 0.000000 5 H 1.091973 2.157131 3.388081 2.167364 0.000000 6 H 2.170804 3.402139 2.159882 1.085466 2.492477 7 C 2.484994 1.477883 2.514609 2.893167 3.463669 8 C 2.862219 2.504288 1.488463 2.487365 3.950004 9 H 3.398152 3.831244 1.091524 2.165552 4.299041 10 H 2.151647 1.091727 3.844319 3.412497 2.485358 11 O 2.936077 2.871546 1.945062 2.531291 3.790330 12 O 3.147866 2.978836 4.020084 3.701988 3.360517 13 S 2.753511 2.304449 2.956276 3.068298 3.412781 14 C 3.677905 2.460153 3.776794 4.222392 4.537506 15 C 4.173354 3.768385 2.458493 3.650629 5.251223 16 H 4.874856 4.228603 3.467930 4.568349 5.935238 17 H 4.817892 4.638343 2.720974 4.008791 5.874555 18 H 4.591036 3.465619 4.232274 4.920549 5.512405 19 H 4.052718 2.730670 4.649135 4.875835 4.725470 6 7 8 9 10 6 H 0.000000 7 C 3.976561 0.000000 8 C 3.465003 1.487970 0.000000 9 H 2.516331 3.487140 2.211986 0.000000 10 H 4.303429 2.194399 3.485288 4.914561 0.000000 11 O 3.217878 2.883430 2.466646 2.319943 3.722936 12 O 4.228751 3.903454 4.407600 4.684028 3.107054 13 S 3.842840 2.760144 3.111075 3.642047 2.783574 14 C 5.301299 1.341384 2.491400 4.662900 2.670749 15 C 4.504028 2.498220 1.339894 2.692575 4.666567 16 H 5.480400 2.789542 2.136388 3.771286 4.961527 17 H 4.672876 3.495975 2.135370 2.511907 5.607632 18 H 5.985420 2.137694 2.779036 4.956143 3.749731 19 H 5.934915 2.135068 3.489697 5.602719 2.486985 11 12 13 14 15 11 O 0.000000 12 O 2.614045 0.000000 13 S 1.471418 1.429774 0.000000 14 C 3.975362 4.749084 3.652588 0.000000 15 C 3.415063 5.596643 4.221211 2.976450 0.000000 16 H 4.228953 6.208575 4.818089 2.749699 1.081172 17 H 3.788241 6.215700 4.859558 4.056695 1.080833 18 H 4.517628 5.625399 4.413700 1.079308 2.746590 19 H 4.672769 4.893561 4.033259 1.079289 4.055065 16 17 18 19 16 H 0.000000 17 H 1.803251 0.000000 18 H 2.148472 3.775039 0.000000 19 H 3.774808 5.135566 1.799097 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 -0.573231 -0.370496 1.729997 2 6 0 -0.205242 0.825157 1.128687 3 6 0 0.678992 -1.554571 0.057641 4 6 0 -0.122957 -1.595283 1.190276 5 1 0 -1.308177 -0.379749 2.537570 6 1 0 -0.517322 -2.534345 1.565609 7 6 0 1.052849 0.913847 0.358311 8 6 0 1.559436 -0.377975 -0.178922 9 1 0 0.883260 -2.455709 -0.523436 10 1 0 -0.622596 1.767128 1.489762 11 8 0 -0.652756 -0.840630 -1.167105 12 8 0 -2.758558 0.485890 -0.367622 13 16 0 -1.397540 0.371163 -0.790375 14 6 0 1.680103 2.085241 0.174741 15 6 0 2.728981 -0.517490 -0.817683 16 1 0 3.415842 0.299319 -0.990824 17 1 0 3.084338 -1.459494 -1.210811 18 1 0 2.602387 2.190386 -0.375934 19 1 0 1.319839 3.021188 0.573587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587801 0.9421149 0.8591728 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7645844602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 -0.000053 -0.000154 Ang= -0.04 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) = 0.644082576832E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003305 0.000012278 0.000037495 2 6 -0.000015135 -0.000062243 0.000011119 3 6 -0.000014251 -0.000026245 0.000017022 4 6 0.000021523 -0.000019549 -0.000018938 5 1 0.000001594 -0.000003139 0.000001330 6 1 0.000001610 0.000013696 -0.000004997 7 6 -0.000017389 -0.000015121 -0.000008159 8 6 0.000010556 0.000001998 0.000004810 9 1 0.000007480 -0.000006860 0.000004710 10 1 -0.000002632 -0.000013851 0.000005395 11 8 -0.000023523 0.000033594 0.000005596 12 8 0.000022425 0.000026320 0.000017156 13 16 0.000007702 0.000046381 -0.000072107 14 6 0.000007718 0.000021873 -0.000002435 15 6 -0.000002910 -0.000007302 0.000002145 16 1 -0.000000207 -0.000000155 -0.000000370 17 1 -0.000000595 -0.000000227 0.000000190 18 1 -0.000000025 0.000000122 -0.000000321 19 1 -0.000000637 -0.000001570 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072107 RMS 0.000019069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296179 RMS 0.000041927 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07658 0.00143 0.01034 0.01201 0.01541 Eigenvalues --- 0.01714 0.01871 0.01920 0.01948 0.02056 Eigenvalues --- 0.02488 0.02975 0.04288 0.04406 0.04774 Eigenvalues --- 0.05635 0.06852 0.08516 0.08554 0.08790 Eigenvalues --- 0.09389 0.10223 0.10446 0.10677 0.10773 Eigenvalues --- 0.10836 0.13965 0.14696 0.15278 0.16045 Eigenvalues --- 0.18018 0.21014 0.25934 0.26460 0.26834 Eigenvalues --- 0.26928 0.27274 0.27897 0.27925 0.28083 Eigenvalues --- 0.33799 0.36885 0.38399 0.39007 0.45577 Eigenvalues --- 0.49801 0.53070 0.62992 0.75697 0.77021 Eigenvalues --- 1.19433 Eigenvectors required to have negative eigenvalues: R9 A23 R14 D1 D9 1 -0.72145 -0.31472 0.22874 -0.17753 0.17606 D3 R1 D13 D19 R2 1 -0.15737 0.14934 0.14044 -0.13591 -0.13185 RFO step: Lambda0=1.990163217D-07 Lambda=-5.32125995D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260810 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62296 -0.00003 0.00000 0.00005 0.00005 2.62302 R2 2.66856 0.00002 0.00000 -0.00017 -0.00017 2.66839 R3 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R4 2.79279 -0.00001 0.00000 -0.00005 -0.00005 2.79275 R5 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06305 R6 2.62369 0.00000 0.00000 0.00029 0.00029 2.62397 R7 2.81279 0.00001 0.00000 0.00010 0.00010 2.81288 R8 2.06268 0.00000 0.00000 0.00002 0.00002 2.06270 R9 3.67563 0.00011 0.00000 -0.00244 -0.00244 3.67319 R10 2.05123 0.00000 0.00000 -0.00004 -0.00004 2.05119 R11 2.81185 0.00000 0.00000 0.00003 0.00003 2.81189 R12 2.53485 0.00000 0.00000 0.00002 0.00002 2.53487 R13 2.53203 0.00000 0.00000 -0.00005 -0.00005 2.53198 R14 2.78058 -0.00001 0.00000 0.00013 0.00013 2.78070 R15 2.70188 -0.00001 0.00000 -0.00020 -0.00020 2.70168 R16 2.03960 0.00000 0.00000 -0.00001 -0.00001 2.03958 R17 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09095 0.00000 0.00000 0.00001 0.00001 2.09096 A2 2.10148 0.00000 0.00000 -0.00006 -0.00006 2.10142 A3 2.08279 0.00000 0.00000 0.00006 0.00006 2.08285 A4 2.09810 0.00000 0.00000 0.00026 0.00026 2.09837 A5 2.09280 0.00000 0.00000 -0.00010 -0.00010 2.09271 A6 2.03315 0.00000 0.00000 -0.00006 -0.00006 2.03309 A7 2.08805 -0.00002 0.00000 -0.00039 -0.00039 2.08766 A8 2.11551 0.00001 0.00000 -0.00007 -0.00007 2.11544 A9 1.70012 0.00007 0.00000 0.00019 0.00019 1.70031 A10 2.04575 0.00000 0.00000 0.00017 0.00017 2.04592 A11 1.58557 0.00004 0.00000 0.00100 0.00100 1.58657 A12 1.66690 -0.00008 0.00000 -0.00009 -0.00009 1.66681 A13 2.06070 0.00001 0.00000 -0.00011 -0.00011 2.06059 A14 2.09710 0.00000 0.00000 0.00015 0.00015 2.09725 A15 2.11449 -0.00001 0.00000 -0.00004 -0.00004 2.11446 A16 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A17 2.11977 0.00000 0.00000 0.00011 0.00011 2.11988 A18 2.15261 0.00000 0.00000 -0.00010 -0.00010 2.15251 A19 2.01253 0.00001 0.00000 -0.00023 -0.00023 2.01230 A20 2.10571 0.00000 0.00000 0.00010 0.00010 2.10581 A21 2.16481 0.00000 0.00000 0.00013 0.00013 2.16494 A22 2.08018 0.00030 0.00000 0.00067 0.00067 2.08085 A23 2.24415 0.00006 0.00000 0.00095 0.00095 2.24510 A24 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A25 2.15391 0.00000 0.00000 0.00001 0.00001 2.15392 A26 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A27 2.15580 0.00000 0.00000 -0.00002 -0.00002 2.15578 A28 2.15451 0.00000 0.00000 0.00001 0.00001 2.15453 A29 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 D1 -0.46954 0.00001 0.00000 0.00031 0.00031 -0.46922 D2 3.04726 0.00001 0.00000 0.00000 0.00000 3.04726 D3 2.80823 0.00000 0.00000 0.00020 0.00021 2.80844 D4 0.04185 -0.00001 0.00000 -0.00011 -0.00011 0.04174 D5 -0.00441 0.00000 0.00000 0.00040 0.00040 -0.00401 D6 -2.98976 -0.00002 0.00000 0.00034 0.00034 -2.98942 D7 3.00246 0.00001 0.00000 0.00050 0.00050 3.00296 D8 0.01712 -0.00001 0.00000 0.00044 0.00044 0.01755 D9 0.41493 -0.00002 0.00000 -0.00237 -0.00237 0.41256 D10 -2.72098 -0.00001 0.00000 -0.00293 -0.00293 -2.72390 D11 -3.08950 -0.00002 0.00000 -0.00207 -0.00207 -3.09157 D12 0.05778 -0.00001 0.00000 -0.00263 -0.00263 0.05515 D13 0.51113 0.00000 0.00000 0.00088 0.00088 0.51201 D14 -2.78834 0.00002 0.00000 0.00096 0.00096 -2.78738 D15 -2.91485 -0.00004 0.00000 -0.00031 -0.00031 -2.91516 D16 0.06887 -0.00001 0.00000 -0.00023 -0.00023 0.06863 D17 -1.15092 -0.00008 0.00000 -0.00032 -0.00032 -1.15125 D18 1.83279 -0.00006 0.00000 -0.00024 -0.00024 1.83255 D19 -0.53205 -0.00001 0.00000 -0.00292 -0.00292 -0.53496 D20 2.59277 -0.00002 0.00000 -0.00362 -0.00362 2.58915 D21 2.88276 0.00002 0.00000 -0.00174 -0.00174 2.88102 D22 -0.27561 0.00001 0.00000 -0.00244 -0.00244 -0.27805 D23 1.19619 0.00009 0.00000 -0.00216 -0.00216 1.19403 D24 -1.96217 0.00008 0.00000 -0.00286 -0.00286 -1.96504 D25 0.89733 -0.00001 0.00000 0.00030 0.00030 0.89763 D26 -1.19780 0.00000 0.00000 0.00052 0.00052 -1.19728 D27 3.03559 0.00000 0.00000 0.00024 0.00024 3.03583 D28 0.06990 0.00002 0.00000 0.00350 0.00350 0.07340 D29 -3.05427 0.00004 0.00000 0.00423 0.00423 -3.05005 D30 -3.07750 0.00001 0.00000 0.00407 0.00407 -3.07342 D31 0.08151 0.00003 0.00000 0.00480 0.00480 0.08631 D32 3.13512 -0.00001 0.00000 0.00055 0.00055 3.13566 D33 0.00672 0.00000 0.00000 0.00064 0.00064 0.00736 D34 -0.00032 0.00001 0.00000 -0.00006 -0.00006 -0.00038 D35 -3.12871 0.00001 0.00000 0.00003 0.00003 -3.12868 D36 -3.11186 0.00001 0.00000 0.00060 0.00060 -3.11126 D37 0.02670 0.00001 0.00000 0.00056 0.00056 0.02726 D38 0.01144 -0.00001 0.00000 -0.00017 -0.00017 0.01127 D39 -3.13319 -0.00001 0.00000 -0.00021 -0.00021 -3.13340 D40 -1.85434 -0.00006 0.00000 -0.00043 -0.00043 -1.85477 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009405 0.001800 NO RMS Displacement 0.002608 0.001200 NO Predicted change in Energy=-1.665505D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076058 0.854515 -1.590032 2 6 0 -1.606151 1.530966 -0.472778 3 6 0 0.194921 0.506188 -2.288647 4 6 0 -1.161061 0.323443 -2.525248 5 1 0 -3.143833 0.838969 -1.818075 6 1 0 -1.517124 -0.080565 -3.467683 7 6 0 -0.269602 1.221564 0.076741 8 6 0 0.688716 0.618943 -0.888959 9 1 0 0.936141 0.308881 -3.065251 10 1 0 -2.310224 2.018185 0.204529 11 8 0 0.226231 2.439451 -2.488035 12 8 0 -1.897221 3.938199 -2.203667 13 16 0 -0.734262 3.255635 -1.728716 14 6 0 0.034346 1.469037 1.359593 15 6 0 1.909580 0.177423 -0.557614 16 1 0 2.304004 0.211366 0.448474 17 1 0 2.600956 -0.252184 -1.268694 18 1 0 0.996029 1.252737 1.799221 19 1 0 -0.663354 1.895415 2.064059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388040 0.000000 3 C 2.401403 2.755251 0.000000 4 C 1.412050 2.422571 1.388547 0.000000 5 H 1.091966 2.157116 3.388135 2.167313 0.000000 6 H 2.170796 3.402120 2.159978 1.085443 2.492576 7 C 2.485184 1.477858 2.514479 2.893384 3.463800 8 C 2.861987 2.504278 1.488514 2.487255 3.949696 9 H 3.398136 3.831143 1.091536 2.165658 4.299143 10 H 2.151607 1.091717 3.844192 3.412391 2.485232 11 O 2.935807 2.871276 1.943770 2.530505 3.790477 12 O 3.149229 2.979174 4.020321 3.702946 3.362730 13 S 2.754093 2.304790 2.955734 3.068285 3.413839 14 C 3.678550 2.460213 3.776574 4.222958 4.538213 15 C 4.172487 3.768241 2.458580 3.649896 5.250084 16 H 4.873817 4.228399 3.467994 4.567523 5.933806 17 H 4.816897 4.638195 2.721109 4.007873 5.873247 18 H 4.591659 3.465649 4.231993 4.921144 5.513119 19 H 4.053589 2.730793 4.648939 4.876531 4.726502 6 7 8 9 10 6 H 0.000000 7 C 3.976782 0.000000 8 C 3.464803 1.487986 0.000000 9 H 2.516372 3.486964 2.212149 0.000000 10 H 4.303360 2.194328 3.485289 4.914476 0.000000 11 O 3.217061 2.882217 2.466817 2.318724 3.723032 12 O 4.229974 3.902501 4.408287 4.684252 3.107481 13 S 3.842800 2.759172 3.111624 3.641419 2.784309 14 C 5.301973 1.341393 2.491354 4.662450 2.670720 15 C 4.503039 2.498294 1.339865 2.693159 4.666478 16 H 5.479282 2.789647 2.136352 3.771846 4.961372 17 H 4.671572 3.496031 2.135351 2.512771 5.607553 18 H 5.986143 2.137692 2.778929 4.955556 3.749701 19 H 5.935789 2.135076 3.489669 5.602258 2.486987 11 12 13 14 15 11 O 0.000000 12 O 2.614605 0.000000 13 S 1.471484 1.429667 0.000000 14 C 3.972752 4.746002 3.649704 0.000000 15 C 3.417157 5.598631 4.223360 2.976651 0.000000 16 H 4.231382 6.210752 4.820663 2.750131 1.081173 17 H 3.790912 6.218287 4.862108 4.056843 1.080831 18 H 4.514580 5.621896 4.410424 1.079302 2.746916 19 H 4.669999 4.889671 4.029934 1.079285 4.055201 16 17 18 19 16 H 0.000000 17 H 1.803254 0.000000 18 H 2.149365 3.775272 0.000000 19 H 3.775096 5.135674 1.799090 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 -0.572098 -0.376417 1.729404 2 6 0 -0.205613 0.821427 1.131480 3 6 0 0.680015 -1.554020 0.052442 4 6 0 -0.121357 -1.599076 1.185507 5 1 0 -1.306232 -0.388710 2.537665 6 1 0 -0.514753 -2.539671 1.557940 7 6 0 1.051418 0.913805 0.359856 8 6 0 1.560162 -0.376245 -0.179637 9 1 0 0.884797 -2.453178 -0.531536 10 1 0 -0.623452 1.761869 1.495934 11 8 0 -0.651972 -0.838020 -1.168786 12 8 0 -2.758982 0.485831 -0.366237 13 16 0 -1.398004 0.372143 -0.789041 14 6 0 1.675747 2.086809 0.176525 15 6 0 2.731372 -0.513469 -0.815777 16 1 0 3.418191 0.304180 -0.985088 17 1 0 3.088286 -1.454266 -1.210379 18 1 0 2.596927 2.194594 -0.375473 19 1 0 1.314047 3.021514 0.576969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590218 0.9422995 0.8590211 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7688789952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001203 0.000003 -0.000482 Ang= -0.15 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) = 0.644066351794E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003826 -0.000007502 0.000000192 2 6 0.000024697 0.000010761 0.000015141 3 6 -0.000018362 0.000035817 -0.000012904 4 6 0.000003995 -0.000019782 -0.000002114 5 1 0.000000068 -0.000001812 0.000000617 6 1 0.000000100 0.000010624 -0.000004699 7 6 -0.000006676 -0.000020890 0.000010226 8 6 -0.000018669 -0.000005537 0.000004375 9 1 0.000011998 -0.000008763 0.000015482 10 1 -0.000001116 -0.000005615 0.000001073 11 8 0.000000308 -0.000009252 -0.000026609 12 8 -0.000005120 0.000025904 -0.000023517 13 16 -0.000001236 -0.000014269 0.000026095 14 6 0.000002626 0.000001263 0.000000126 15 6 0.000003481 0.000006838 -0.000002967 16 1 -0.000000112 0.000000216 0.000000420 17 1 -0.000000131 -0.000000582 0.000000091 18 1 0.000000164 0.000001448 -0.000000329 19 1 0.000000158 0.000001134 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035817 RMS 0.000011737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062883 RMS 0.000013606 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06417 0.00213 0.01025 0.01177 0.01478 Eigenvalues --- 0.01715 0.01869 0.01911 0.01941 0.02061 Eigenvalues --- 0.02490 0.02971 0.04280 0.04407 0.04769 Eigenvalues --- 0.05535 0.06853 0.08516 0.08551 0.08735 Eigenvalues --- 0.09379 0.10222 0.10447 0.10680 0.10773 Eigenvalues --- 0.10836 0.13971 0.14697 0.15275 0.16042 Eigenvalues --- 0.18015 0.21060 0.25934 0.26460 0.26834 Eigenvalues --- 0.26928 0.27273 0.27896 0.27925 0.28083 Eigenvalues --- 0.33795 0.36893 0.38386 0.39012 0.45587 Eigenvalues --- 0.49797 0.53079 0.62994 0.75697 0.77021 Eigenvalues --- 1.19343 Eigenvectors required to have negative eigenvalues: R9 A23 R14 D1 D9 1 -0.71733 -0.31912 0.22531 -0.18081 0.16446 D3 D19 R1 D13 R2 1 -0.15548 -0.14895 0.14430 0.13864 -0.12759 RFO step: Lambda0=1.500058250D-08 Lambda=-6.42043808D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046228 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62302 0.00002 0.00000 -0.00005 -0.00005 2.62296 R2 2.66839 0.00001 0.00000 0.00009 0.00009 2.66847 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79275 -0.00002 0.00000 -0.00003 -0.00003 2.79272 R5 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 2.62397 -0.00001 0.00000 -0.00010 -0.00010 2.62388 R7 2.81288 0.00001 0.00000 -0.00001 -0.00001 2.81288 R8 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R9 3.67319 0.00000 0.00000 0.00052 0.00052 3.67371 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81189 -0.00001 0.00000 -0.00002 -0.00002 2.81186 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R14 2.78070 0.00001 0.00000 -0.00006 -0.00006 2.78064 R15 2.70168 0.00002 0.00000 0.00003 0.00003 2.70171 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09096 0.00001 0.00000 0.00004 0.00004 2.09100 A2 2.10142 0.00000 0.00000 0.00001 0.00001 2.10143 A3 2.08285 -0.00001 0.00000 -0.00005 -0.00005 2.08280 A4 2.09837 0.00000 0.00000 -0.00001 -0.00001 2.09836 A5 2.09271 0.00000 0.00000 0.00003 0.00003 2.09273 A6 2.03309 0.00000 0.00000 0.00002 0.00002 2.03312 A7 2.08766 -0.00001 0.00000 0.00008 0.00008 2.08773 A8 2.11544 0.00002 0.00000 0.00009 0.00009 2.11553 A9 1.70031 0.00000 0.00000 -0.00008 -0.00008 1.70023 A10 2.04592 -0.00002 0.00000 -0.00015 -0.00015 2.04576 A11 1.58657 0.00003 0.00000 -0.00006 -0.00006 1.58651 A12 1.66681 -0.00002 0.00000 0.00007 0.00007 1.66687 A13 2.06059 -0.00001 0.00000 -0.00001 -0.00001 2.06057 A14 2.09725 0.00001 0.00000 -0.00003 -0.00003 2.09722 A15 2.11446 0.00000 0.00000 0.00003 0.00003 2.11448 A16 2.01078 -0.00001 0.00000 -0.00002 -0.00002 2.01076 A17 2.11988 0.00001 0.00000 0.00000 0.00000 2.11988 A18 2.15251 0.00001 0.00000 0.00002 0.00002 2.15254 A19 2.01230 0.00002 0.00000 0.00008 0.00008 2.01238 A20 2.10581 -0.00001 0.00000 -0.00004 -0.00004 2.10577 A21 2.16494 -0.00001 0.00000 -0.00004 -0.00004 2.16489 A22 2.08085 0.00006 0.00000 -0.00017 -0.00017 2.08067 A23 2.24510 -0.00003 0.00000 -0.00020 -0.00020 2.24490 A24 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A25 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A26 1.97067 0.00000 0.00000 0.00000 0.00000 1.97067 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.46922 0.00000 0.00000 0.00008 0.00008 -0.46915 D2 3.04726 0.00000 0.00000 -0.00006 -0.00006 3.04720 D3 2.80844 -0.00001 0.00000 0.00006 0.00006 2.80850 D4 0.04174 0.00000 0.00000 -0.00008 -0.00008 0.04166 D5 -0.00401 -0.00001 0.00000 -0.00011 -0.00011 -0.00412 D6 -2.98942 -0.00001 0.00000 0.00001 0.00001 -2.98941 D7 3.00296 0.00000 0.00000 -0.00008 -0.00008 3.00288 D8 0.01755 0.00000 0.00000 0.00004 0.00004 0.01759 D9 0.41256 0.00000 0.00000 0.00026 0.00026 0.41283 D10 -2.72390 0.00000 0.00000 0.00028 0.00028 -2.72363 D11 -3.09157 0.00000 0.00000 0.00039 0.00039 -3.09117 D12 0.05515 -0.00001 0.00000 0.00041 0.00041 0.05556 D13 0.51201 0.00000 0.00000 -0.00021 -0.00021 0.51179 D14 -2.78738 0.00001 0.00000 -0.00034 -0.00034 -2.78773 D15 -2.91516 -0.00002 0.00000 -0.00017 -0.00017 -2.91533 D16 0.06863 -0.00001 0.00000 -0.00029 -0.00029 0.06834 D17 -1.15125 -0.00003 0.00000 -0.00011 -0.00011 -1.15136 D18 1.83255 -0.00003 0.00000 -0.00024 -0.00024 1.83231 D19 -0.53496 -0.00001 0.00000 0.00054 0.00054 -0.53442 D20 2.58915 -0.00001 0.00000 0.00070 0.00070 2.58985 D21 2.88102 0.00001 0.00000 0.00046 0.00046 2.88148 D22 -0.27805 0.00001 0.00000 0.00061 0.00061 -0.27744 D23 1.19403 0.00001 0.00000 0.00042 0.00042 1.19445 D24 -1.96504 0.00001 0.00000 0.00058 0.00058 -1.96446 D25 0.89763 -0.00002 0.00000 0.00025 0.00025 0.89788 D26 -1.19728 -0.00002 0.00000 0.00019 0.00019 -1.19709 D27 3.03583 0.00000 0.00000 0.00035 0.00035 3.03618 D28 0.07340 0.00000 0.00000 -0.00055 -0.00055 0.07285 D29 -3.05005 0.00000 0.00000 -0.00071 -0.00071 -3.05076 D30 -3.07342 0.00000 0.00000 -0.00056 -0.00056 -3.07399 D31 0.08631 0.00000 0.00000 -0.00073 -0.00073 0.08559 D32 3.13566 0.00000 0.00000 -0.00006 -0.00006 3.13560 D33 0.00736 0.00000 0.00000 -0.00009 -0.00009 0.00728 D34 -0.00038 0.00000 0.00000 -0.00005 -0.00005 -0.00043 D35 -3.12868 0.00000 0.00000 -0.00007 -0.00007 -3.12875 D36 -3.11126 0.00000 0.00000 -0.00010 -0.00010 -3.11136 D37 0.02726 0.00000 0.00000 -0.00012 -0.00012 0.02715 D38 0.01127 0.00000 0.00000 0.00007 0.00007 0.01134 D39 -3.13340 0.00000 0.00000 0.00006 0.00006 -3.13334 D40 -1.85477 -0.00005 0.00000 -0.00061 -0.00061 -1.85538 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001721 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-2.460186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4779 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4885 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R9 R(3,11) 1.9438 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(7,8) 1.488 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,15) 1.3399 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,18) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,19) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8032 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4027 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3384 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.2276 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.9032 -DE/DX = 0.0 ! ! A6 A(7,2,10) 116.4875 -DE/DX = 0.0 ! ! A7 A(4,3,8) 119.6139 -DE/DX = 0.0 ! ! A8 A(4,3,9) 121.2058 -DE/DX = 0.0 ! ! A9 A(4,3,11) 97.4204 -DE/DX = 0.0 ! ! A10 A(8,3,9) 117.2223 -DE/DX = 0.0 ! ! A11 A(8,3,11) 90.9037 -DE/DX = 0.0 ! ! A12 A(9,3,11) 95.501 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.063 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1638 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1494 -DE/DX = 0.0 ! ! A16 A(2,7,8) 115.2092 -DE/DX = 0.0 ! ! A17 A(2,7,14) 121.4603 -DE/DX = 0.0 ! ! A18 A(8,7,14) 123.3298 -DE/DX = 0.0 ! ! A19 A(3,8,7) 115.2961 -DE/DX = 0.0 ! ! A20 A(3,8,15) 120.654 -DE/DX = 0.0 ! ! A21 A(7,8,15) 124.0417 -DE/DX = 0.0 ! ! A22 A(3,11,13) 119.2238 -DE/DX = 0.0001 ! ! A23 A(11,13,12) 128.6347 -DE/DX = 0.0 ! ! A24 A(7,14,18) 123.6745 -DE/DX = 0.0 ! ! A25 A(7,14,19) 123.4105 -DE/DX = 0.0 ! ! A26 A(18,14,19) 112.9111 -DE/DX = 0.0 ! ! A27 A(8,15,16) 123.5172 -DE/DX = 0.0 ! ! A28 A(8,15,17) 123.4452 -DE/DX = 0.0 ! ! A29 A(16,15,17) 113.0373 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -26.8845 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 174.5951 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 160.9117 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 2.3914 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.23 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.2814 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 172.057 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0057 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 23.638 -DE/DX = 0.0 ! ! D10 D(1,2,7,14) -156.0682 -DE/DX = 0.0 ! ! D11 D(10,2,7,8) -177.1339 -DE/DX = 0.0 ! ! D12 D(10,2,7,14) 3.1599 -DE/DX = 0.0 ! ! D13 D(8,3,4,1) 29.3357 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -159.7054 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -167.0264 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 3.9325 -DE/DX = 0.0 ! ! D17 D(11,3,4,1) -65.9616 -DE/DX = 0.0 ! ! D18 D(11,3,4,6) 104.9973 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) -30.6511 -DE/DX = 0.0 ! ! D20 D(4,3,8,15) 148.3475 -DE/DX = 0.0 ! ! D21 D(9,3,8,7) 165.0703 -DE/DX = 0.0 ! ! D22 D(9,3,8,15) -15.931 -DE/DX = 0.0 ! ! D23 D(11,3,8,7) 68.4129 -DE/DX = 0.0 ! ! D24 D(11,3,8,15) -112.5884 -DE/DX = 0.0 ! ! D25 D(4,3,11,13) 51.4302 -DE/DX = 0.0 ! ! D26 D(8,3,11,13) -68.5991 -DE/DX = 0.0 ! ! D27 D(9,3,11,13) 173.9404 -DE/DX = 0.0 ! ! D28 D(2,7,8,3) 4.2057 -DE/DX = 0.0 ! ! D29 D(2,7,8,15) -174.7547 -DE/DX = 0.0 ! ! D30 D(14,7,8,3) -176.0942 -DE/DX = 0.0 ! ! D31 D(14,7,8,15) 4.9454 -DE/DX = 0.0 ! ! D32 D(2,7,14,18) 179.6603 -DE/DX = 0.0 ! ! D33 D(2,7,14,19) 0.4219 -DE/DX = 0.0 ! ! D34 D(8,7,14,18) -0.0216 -DE/DX = 0.0 ! ! D35 D(8,7,14,19) -179.26 -DE/DX = 0.0 ! ! D36 D(3,8,15,16) -178.2619 -DE/DX = 0.0 ! ! D37 D(3,8,15,17) 1.562 -DE/DX = 0.0 ! ! D38 D(7,8,15,16) 0.6455 -DE/DX = 0.0 ! ! D39 D(7,8,15,17) -179.5306 -DE/DX = 0.0 ! ! D40 D(3,11,13,12) -106.2706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076058 0.854515 -1.590032 2 6 0 -1.606151 1.530966 -0.472778 3 6 0 0.194921 0.506188 -2.288647 4 6 0 -1.161061 0.323443 -2.525248 5 1 0 -3.143833 0.838969 -1.818075 6 1 0 -1.517124 -0.080565 -3.467683 7 6 0 -0.269602 1.221564 0.076741 8 6 0 0.688716 0.618943 -0.888959 9 1 0 0.936141 0.308881 -3.065251 10 1 0 -2.310224 2.018185 0.204529 11 8 0 0.226231 2.439451 -2.488035 12 8 0 -1.897221 3.938199 -2.203667 13 16 0 -0.734262 3.255635 -1.728716 14 6 0 0.034346 1.469037 1.359593 15 6 0 1.909580 0.177423 -0.557614 16 1 0 2.304004 0.211366 0.448474 17 1 0 2.600956 -0.252184 -1.268694 18 1 0 0.996029 1.252737 1.799221 19 1 0 -0.663354 1.895415 2.064059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388040 0.000000 3 C 2.401403 2.755251 0.000000 4 C 1.412050 2.422571 1.388547 0.000000 5 H 1.091966 2.157116 3.388135 2.167313 0.000000 6 H 2.170796 3.402120 2.159978 1.085443 2.492576 7 C 2.485184 1.477858 2.514479 2.893384 3.463800 8 C 2.861987 2.504278 1.488514 2.487255 3.949696 9 H 3.398136 3.831143 1.091536 2.165658 4.299143 10 H 2.151607 1.091717 3.844192 3.412391 2.485232 11 O 2.935807 2.871276 1.943770 2.530505 3.790477 12 O 3.149229 2.979174 4.020321 3.702946 3.362730 13 S 2.754093 2.304790 2.955734 3.068285 3.413839 14 C 3.678550 2.460213 3.776574 4.222958 4.538213 15 C 4.172487 3.768241 2.458580 3.649896 5.250084 16 H 4.873817 4.228399 3.467994 4.567523 5.933806 17 H 4.816897 4.638195 2.721109 4.007873 5.873247 18 H 4.591659 3.465649 4.231993 4.921144 5.513119 19 H 4.053589 2.730793 4.648939 4.876531 4.726502 6 7 8 9 10 6 H 0.000000 7 C 3.976782 0.000000 8 C 3.464803 1.487986 0.000000 9 H 2.516372 3.486964 2.212149 0.000000 10 H 4.303360 2.194328 3.485289 4.914476 0.000000 11 O 3.217061 2.882217 2.466817 2.318724 3.723032 12 O 4.229974 3.902501 4.408287 4.684252 3.107481 13 S 3.842800 2.759172 3.111624 3.641419 2.784309 14 C 5.301973 1.341393 2.491354 4.662450 2.670720 15 C 4.503039 2.498294 1.339865 2.693159 4.666478 16 H 5.479282 2.789647 2.136352 3.771846 4.961372 17 H 4.671572 3.496031 2.135351 2.512771 5.607553 18 H 5.986143 2.137692 2.778929 4.955556 3.749701 19 H 5.935789 2.135076 3.489669 5.602258 2.486987 11 12 13 14 15 11 O 0.000000 12 O 2.614605 0.000000 13 S 1.471484 1.429667 0.000000 14 C 3.972752 4.746002 3.649704 0.000000 15 C 3.417157 5.598631 4.223360 2.976651 0.000000 16 H 4.231382 6.210752 4.820663 2.750131 1.081173 17 H 3.790912 6.218287 4.862108 4.056843 1.080831 18 H 4.514580 5.621896 4.410424 1.079302 2.746916 19 H 4.669999 4.889671 4.029934 1.079285 4.055201 16 17 18 19 16 H 0.000000 17 H 1.803254 0.000000 18 H 2.149365 3.775272 0.000000 19 H 3.775096 5.135674 1.799090 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 -0.572098 -0.376417 1.729404 2 6 0 -0.205613 0.821427 1.131480 3 6 0 0.680015 -1.554020 0.052442 4 6 0 -0.121357 -1.599076 1.185507 5 1 0 -1.306232 -0.388710 2.537665 6 1 0 -0.514753 -2.539671 1.557940 7 6 0 1.051418 0.913805 0.359856 8 6 0 1.560162 -0.376245 -0.179637 9 1 0 0.884797 -2.453178 -0.531536 10 1 0 -0.623452 1.761869 1.495934 11 8 0 -0.651972 -0.838020 -1.168786 12 8 0 -2.758982 0.485831 -0.366237 13 16 0 -1.398004 0.372143 -0.789041 14 6 0 1.675747 2.086809 0.176525 15 6 0 2.731372 -0.513469 -0.815777 16 1 0 3.418191 0.304180 -0.985088 17 1 0 3.088286 -1.454266 -1.210379 18 1 0 2.596927 2.194594 -0.375473 19 1 0 1.314047 3.021514 0.576969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590218 0.9422995 0.8590211 ********************************************************************** 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 -- -1.17073 -1.10935 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77491 -0.74983 -0.71955 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45719 -0.44427 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01500 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07909 0.09710 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.27000 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29143 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996778 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877120 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353795 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853430 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 3.900559 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.008042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854856 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828573 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624175 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628739 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810131 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400789 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327610 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839664 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838102 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003222 2 C -0.349740 3 C 0.122880 4 C -0.353795 5 H 0.146570 6 H 0.172582 7 C 0.099441 8 C -0.008042 9 H 0.145144 10 H 0.171427 11 O -0.624175 12 O -0.628739 13 S 1.189869 14 C -0.400789 15 C -0.327610 16 H 0.160336 17 H 0.158194 18 H 0.161898 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149792 2 C -0.178313 3 C 0.268024 4 C -0.181213 7 C 0.099441 8 C -0.008042 11 O -0.624175 12 O -0.628739 13 S 1.189869 14 C -0.077564 15 C -0.009080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4725 Y= 0.3394 Z= 0.0813 Tot= 2.4970 N-N= 3.477688789952D+02 E-N=-6.237654988690D+02 KE=-3.449023476911D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.0760576298,0.8545145018,-1. 5900316771|C,-1.6061505559,1.5309658488,-0.4727776449|C,0.1949210695,0 .5061879714,-2.28864658|C,-1.1610611205,0.3234427776,-2.5252482925|H,- 3.1438327074,0.8389688401,-1.8180745308|H,-1.5171236507,-0.0805654091, -3.4676830896|C,-0.2696016065,1.2215639676,0.0767411553|C,0.688716217, 0.6189429924,-0.8889590396|H,0.9361413011,0.3088813454,-3.0652509003|H ,-2.3102241892,2.0181848944,0.2045294274|O,0.2262306109,2.4394514691,- 2.4880346137|O,-1.8972212334,3.9381994871,-2.2036672726|S,-0.734261625 9,3.2556350729,-1.7287157211|C,0.0343462521,1.4690368544,1.3595928311| C,1.9095802292,0.1774225485,-0.5576141519|H,2.3040043794,0.2113664409, 0.4484740132|H,2.6009559634,-0.2521842378,-1.2686938387|H,0.9960290288 ,1.2527373272,1.7992205326|H,-0.6633537421,1.8954151773,2.0640591833|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=7.965e-009|RMSF=1 .174e-005|Dipole=0.5310853,-0.5898471,0.5788858|PG=C01 [X(C8H8O2S1)]|| @ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:40:26 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0760576298,0.8545145018,-1.5900316771 C,0,-1.6061505559,1.5309658488,-0.4727776449 C,0,0.1949210695,0.5061879714,-2.28864658 C,0,-1.1610611205,0.3234427776,-2.5252482925 H,0,-3.1438327074,0.8389688401,-1.8180745308 H,0,-1.5171236507,-0.0805654091,-3.4676830896 C,0,-0.2696016065,1.2215639676,0.0767411553 C,0,0.688716217,0.6189429924,-0.8889590396 H,0,0.9361413011,0.3088813454,-3.0652509003 H,0,-2.3102241892,2.0181848944,0.2045294274 O,0,0.2262306109,2.4394514691,-2.4880346137 O,0,-1.8972212334,3.9381994871,-2.2036672726 S,0,-0.7342616259,3.2556350729,-1.7287157211 C,0,0.0343462521,1.4690368544,1.3595928311 C,0,1.9095802292,0.1774225485,-0.5576141519 H,0,2.3040043794,0.2113664409,0.4484740132 H,0,2.6009559634,-0.2521842378,-1.2686938387 H,0,0.9960290288,1.2527373272,1.7992205326 H,0,-0.6633537421,1.8954151773,2.0640591833 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4779 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.9438 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.488 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(8,15) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4297 calculate D2E/DX2 analytically ! ! R16 R(14,18) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8032 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4027 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3384 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.2276 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.9032 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 116.4875 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 119.6139 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.2058 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 97.4204 calculate D2E/DX2 analytically ! ! A10 A(8,3,9) 117.2223 calculate D2E/DX2 analytically ! ! A11 A(8,3,11) 90.9037 calculate D2E/DX2 analytically ! ! A12 A(9,3,11) 95.501 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.063 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1638 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1494 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 115.2092 calculate D2E/DX2 analytically ! ! A17 A(2,7,14) 121.4603 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 123.3298 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 115.2961 calculate D2E/DX2 analytically ! ! A20 A(3,8,15) 120.654 calculate D2E/DX2 analytically ! ! A21 A(7,8,15) 124.0417 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 119.2238 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 128.6347 calculate D2E/DX2 analytically ! ! A24 A(7,14,18) 123.6745 calculate D2E/DX2 analytically ! ! A25 A(7,14,19) 123.4105 calculate D2E/DX2 analytically ! ! A26 A(18,14,19) 112.9111 calculate D2E/DX2 analytically ! ! A27 A(8,15,16) 123.5172 calculate D2E/DX2 analytically ! ! A28 A(8,15,17) 123.4452 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 113.0373 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -26.8845 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 174.5951 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 160.9117 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 2.3914 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.23 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.2814 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.057 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0057 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) 23.638 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,14) -156.0682 calculate D2E/DX2 analytically ! ! D11 D(10,2,7,8) -177.1339 calculate D2E/DX2 analytically ! ! D12 D(10,2,7,14) 3.1599 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,1) 29.3357 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,6) -159.7054 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -167.0264 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 3.9325 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,1) -65.9616 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,6) 104.9973 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,7) -30.6511 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,15) 148.3475 calculate D2E/DX2 analytically ! ! D21 D(9,3,8,7) 165.0703 calculate D2E/DX2 analytically ! ! D22 D(9,3,8,15) -15.931 calculate D2E/DX2 analytically ! ! D23 D(11,3,8,7) 68.4129 calculate D2E/DX2 analytically ! ! D24 D(11,3,8,15) -112.5884 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,13) 51.4302 calculate D2E/DX2 analytically ! ! D26 D(8,3,11,13) -68.5991 calculate D2E/DX2 analytically ! ! D27 D(9,3,11,13) 173.9404 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,3) 4.2057 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,15) -174.7547 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,3) -176.0942 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,15) 4.9454 calculate D2E/DX2 analytically ! ! D32 D(2,7,14,18) 179.6603 calculate D2E/DX2 analytically ! ! D33 D(2,7,14,19) 0.4219 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,18) -0.0216 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,19) -179.26 calculate D2E/DX2 analytically ! ! D36 D(3,8,15,16) -178.2619 calculate D2E/DX2 analytically ! ! D37 D(3,8,15,17) 1.562 calculate D2E/DX2 analytically ! ! D38 D(7,8,15,16) 0.6455 calculate D2E/DX2 analytically ! ! D39 D(7,8,15,17) -179.5306 calculate D2E/DX2 analytically ! ! D40 D(3,11,13,12) -106.2706 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076058 0.854515 -1.590032 2 6 0 -1.606151 1.530966 -0.472778 3 6 0 0.194921 0.506188 -2.288647 4 6 0 -1.161061 0.323443 -2.525248 5 1 0 -3.143833 0.838969 -1.818075 6 1 0 -1.517124 -0.080565 -3.467683 7 6 0 -0.269602 1.221564 0.076741 8 6 0 0.688716 0.618943 -0.888959 9 1 0 0.936141 0.308881 -3.065251 10 1 0 -2.310224 2.018185 0.204529 11 8 0 0.226231 2.439451 -2.488035 12 8 0 -1.897221 3.938199 -2.203667 13 16 0 -0.734262 3.255635 -1.728716 14 6 0 0.034346 1.469037 1.359593 15 6 0 1.909580 0.177423 -0.557614 16 1 0 2.304004 0.211366 0.448474 17 1 0 2.600956 -0.252184 -1.268694 18 1 0 0.996029 1.252737 1.799221 19 1 0 -0.663354 1.895415 2.064059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388040 0.000000 3 C 2.401403 2.755251 0.000000 4 C 1.412050 2.422571 1.388547 0.000000 5 H 1.091966 2.157116 3.388135 2.167313 0.000000 6 H 2.170796 3.402120 2.159978 1.085443 2.492576 7 C 2.485184 1.477858 2.514479 2.893384 3.463800 8 C 2.861987 2.504278 1.488514 2.487255 3.949696 9 H 3.398136 3.831143 1.091536 2.165658 4.299143 10 H 2.151607 1.091717 3.844192 3.412391 2.485232 11 O 2.935807 2.871276 1.943770 2.530505 3.790477 12 O 3.149229 2.979174 4.020321 3.702946 3.362730 13 S 2.754093 2.304790 2.955734 3.068285 3.413839 14 C 3.678550 2.460213 3.776574 4.222958 4.538213 15 C 4.172487 3.768241 2.458580 3.649896 5.250084 16 H 4.873817 4.228399 3.467994 4.567523 5.933806 17 H 4.816897 4.638195 2.721109 4.007873 5.873247 18 H 4.591659 3.465649 4.231993 4.921144 5.513119 19 H 4.053589 2.730793 4.648939 4.876531 4.726502 6 7 8 9 10 6 H 0.000000 7 C 3.976782 0.000000 8 C 3.464803 1.487986 0.000000 9 H 2.516372 3.486964 2.212149 0.000000 10 H 4.303360 2.194328 3.485289 4.914476 0.000000 11 O 3.217061 2.882217 2.466817 2.318724 3.723032 12 O 4.229974 3.902501 4.408287 4.684252 3.107481 13 S 3.842800 2.759172 3.111624 3.641419 2.784309 14 C 5.301973 1.341393 2.491354 4.662450 2.670720 15 C 4.503039 2.498294 1.339865 2.693159 4.666478 16 H 5.479282 2.789647 2.136352 3.771846 4.961372 17 H 4.671572 3.496031 2.135351 2.512771 5.607553 18 H 5.986143 2.137692 2.778929 4.955556 3.749701 19 H 5.935789 2.135076 3.489669 5.602258 2.486987 11 12 13 14 15 11 O 0.000000 12 O 2.614605 0.000000 13 S 1.471484 1.429667 0.000000 14 C 3.972752 4.746002 3.649704 0.000000 15 C 3.417157 5.598631 4.223360 2.976651 0.000000 16 H 4.231382 6.210752 4.820663 2.750131 1.081173 17 H 3.790912 6.218287 4.862108 4.056843 1.080831 18 H 4.514580 5.621896 4.410424 1.079302 2.746916 19 H 4.669999 4.889671 4.029934 1.079285 4.055201 16 17 18 19 16 H 0.000000 17 H 1.803254 0.000000 18 H 2.149365 3.775272 0.000000 19 H 3.775096 5.135674 1.799090 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 -0.572098 -0.376417 1.729404 2 6 0 -0.205613 0.821427 1.131480 3 6 0 0.680015 -1.554020 0.052442 4 6 0 -0.121357 -1.599076 1.185507 5 1 0 -1.306232 -0.388710 2.537665 6 1 0 -0.514753 -2.539671 1.557940 7 6 0 1.051418 0.913805 0.359856 8 6 0 1.560162 -0.376245 -0.179637 9 1 0 0.884797 -2.453178 -0.531536 10 1 0 -0.623452 1.761869 1.495934 11 8 0 -0.651972 -0.838020 -1.168786 12 8 0 -2.758982 0.485831 -0.366237 13 16 0 -1.398004 0.372143 -0.789041 14 6 0 1.675747 2.086809 0.176525 15 6 0 2.731372 -0.513469 -0.815777 16 1 0 3.418191 0.304180 -0.985088 17 1 0 3.088286 -1.454266 -1.210379 18 1 0 2.596927 2.194594 -0.375473 19 1 0 1.314047 3.021514 0.576969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590218 0.9422995 0.8590211 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7688789952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da2_endo_transitionstate.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) = 0.644066351930E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10935 -1.07009 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77491 -0.74983 -0.71955 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47357 -0.45719 -0.44427 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40588 -0.37555 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01500 0.01498 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07909 0.09710 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.27000 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29143 0.32248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996778 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877120 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353795 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853430 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 3.900559 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.008042 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854856 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828573 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624175 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628739 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810131 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400789 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327610 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839664 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838102 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 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838673 Mulliken charges: 1 1 C 0.003222 2 C -0.349740 3 C 0.122880 4 C -0.353795 5 H 0.146570 6 H 0.172582 7 C 0.099441 8 C -0.008042 9 H 0.145144 10 H 0.171427 11 O -0.624175 12 O -0.628739 13 S 1.189869 14 C -0.400789 15 C -0.327610 16 H 0.160336 17 H 0.158194 18 H 0.161898 19 H 0.161327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149792 2 C -0.178313 3 C 0.268024 4 C -0.181213 7 C 0.099441 8 C -0.008042 11 O -0.624175 12 O -0.628739 13 S 1.189869 14 C -0.077564 15 C -0.009080 APT charges: 1 1 C 0.309677 2 C -0.612558 3 C 0.339030 4 C -0.744561 5 H 0.163271 6 H 0.217043 7 C 0.219222 8 C -0.023429 9 H 0.145214 10 H 0.185986 11 O -0.566510 12 O -0.761972 13 S 1.275678 14 C -0.519308 15 C -0.397981 16 H 0.166723 17 H 0.215837 18 H 0.170379 19 H 0.218232 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472948 2 C -0.426572 3 C 0.484244 4 C -0.527518 7 C 0.219222 8 C -0.023429 11 O -0.566510 12 O -0.761972 13 S 1.275678 14 C -0.130697 15 C -0.015420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4725 Y= 0.3394 Z= 0.0813 Tot= 2.4970 N-N= 3.477688789952D+02 E-N=-6.237654988879D+02 KE=-3.449023476923D+01 Exact polarizability: 120.761 -11.418 119.318 -18.430 3.483 76.830 Approx polarizability: 95.265 -15.576 98.078 -20.928 3.373 65.963 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 --- -453.6283 -1.8119 -1.0733 -0.1934 0.2000 0.3434 Low frequencies --- 1.9237 57.4215 91.8893 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2549385 41.3946741 34.4354359 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 -- -453.6283 57.4215 91.8893 Red. masses -- 9.1992 3.7857 7.4152 Frc consts -- 1.1153 0.0074 0.0369 IR Inten -- 35.5936 0.1064 6.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 2 6 0.20 0.01 0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 3 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 4 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.09 0.10 -0.11 0.06 5 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 6 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 7 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 8 6 0.01 -0.03 0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 9 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 10 1 0.11 0.04 0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 11 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 -0.06 -0.16 0.13 12 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 13 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 14 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 15 6 0.00 0.02 -0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 16 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 17 1 0.04 0.02 0.03 0.21 -0.08 0.35 -0.01 0.12 -0.08 18 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 19 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 4 5 6 A A A Frequencies -- 145.8026 175.9645 223.0800 Red. masses -- 6.3123 10.7457 5.6701 Frc consts -- 0.0791 0.1960 0.1663 IR Inten -- 4.2266 6.3411 16.4782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 2 6 0.01 -0.01 0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 3 6 -0.06 -0.04 0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 4 6 -0.13 -0.02 0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 5 1 -0.08 0.00 0.08 -0.33 0.04 -0.25 0.19 0.01 0.21 6 1 -0.19 -0.01 0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 7 6 -0.04 -0.03 0.05 -0.06 0.03 0.00 0.04 0.09 0.09 8 6 -0.06 -0.04 0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 9 1 -0.06 -0.05 0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 10 1 0.07 -0.01 0.19 -0.16 0.02 -0.15 0.23 0.06 0.35 11 8 0.23 0.17 -0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 12 8 0.09 -0.22 -0.04 0.35 0.12 0.55 0.06 -0.06 -0.05 13 16 0.14 0.10 0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 14 6 -0.15 -0.01 -0.17 -0.10 0.05 0.01 0.05 0.07 0.00 15 6 -0.19 -0.03 -0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 16 1 -0.24 -0.02 -0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 17 1 -0.26 -0.03 -0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 18 1 -0.23 -0.01 -0.30 -0.08 0.08 0.05 -0.06 0.05 -0.19 19 1 -0.16 0.01 -0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 7 8 9 A A A Frequencies -- 261.7454 307.3201 329.2918 Red. masses -- 4.4653 12.7300 2.6946 Frc consts -- 0.1802 0.7084 0.1721 IR Inten -- 0.1883 57.5469 7.5117 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.06 0.03 0.09 -0.02 0.01 -0.05 2 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.00 -0.02 3 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 0.04 0.04 0.01 4 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 0.01 -0.04 5 1 0.37 -0.01 0.33 0.17 0.04 0.19 -0.07 0.02 -0.10 6 1 0.36 -0.02 0.34 0.05 0.04 0.07 -0.04 0.01 -0.08 7 6 -0.10 0.00 -0.07 0.00 0.00 0.01 0.06 0.04 -0.01 8 6 -0.10 0.00 -0.07 0.03 0.01 0.03 0.06 0.03 -0.01 9 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 0.06 0.03 0.01 10 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 0.05 0.00 -0.01 11 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 -0.06 -0.03 0.01 12 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 -0.03 -0.02 13 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 0.03 0.01 0.04 14 6 -0.06 0.00 0.11 -0.06 0.04 0.05 -0.14 0.17 0.10 15 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 0.01 -0.24 -0.05 16 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 0.18 -0.42 -0.17 17 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 -0.22 -0.37 0.03 18 1 -0.03 0.05 0.17 -0.04 0.10 0.10 -0.15 0.43 0.15 19 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 -0.37 0.05 0.18 10 11 12 A A A Frequencies -- 340.1935 402.0445 429.1347 Red. masses -- 11.7615 2.5726 3.0370 Frc consts -- 0.8020 0.2450 0.3295 IR Inten -- 81.9599 0.1834 7.8844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 3 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 4 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 5 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 6 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 7 6 0.15 -0.03 0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 8 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 9 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 10 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 11 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 12 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 14 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 15 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 16 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 17 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 18 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 19 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 13 14 15 A A A Frequencies -- 454.9307 492.4582 550.1782 Red. masses -- 2.7989 3.6314 3.5534 Frc consts -- 0.3413 0.5189 0.6337 IR Inten -- 7.3103 3.6352 2.4801 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 4 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 5 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 6 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 7 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 8 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 9 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 10 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 11 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 12 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 13 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 14 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 15 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 16 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 17 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 18 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 19 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 17 18 A A A Frequencies -- 599.2523 604.6372 721.5915 Red. masses -- 1.1494 1.4053 3.4750 Frc consts -- 0.2432 0.3027 1.0661 IR Inten -- 6.5130 4.0172 4.1261 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.04 -0.03 0.04 0.00 0.00 0.07 2 6 -0.04 0.00 -0.06 0.02 -0.06 0.00 -0.03 -0.05 -0.06 3 6 0.04 -0.02 0.03 0.01 0.03 0.06 0.05 -0.05 0.01 4 6 -0.03 0.00 -0.02 -0.05 -0.03 0.03 -0.03 0.04 -0.05 5 1 0.09 0.02 0.07 -0.01 0.02 0.06 0.04 0.00 0.10 6 1 -0.11 0.02 -0.07 -0.03 -0.05 -0.01 -0.06 0.04 -0.08 7 6 0.02 0.00 0.04 -0.02 0.02 -0.08 0.18 -0.03 0.26 8 6 -0.01 0.01 0.00 -0.02 0.04 -0.09 -0.16 0.05 -0.26 9 1 0.08 -0.03 0.06 0.10 -0.02 0.16 0.25 -0.17 0.26 10 1 -0.12 0.00 -0.14 0.08 -0.06 0.08 -0.23 -0.03 -0.33 11 8 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.03 -0.03 15 6 -0.01 0.00 0.00 0.03 0.01 0.00 -0.01 -0.01 0.04 16 1 0.16 -0.08 0.30 0.32 -0.12 0.54 -0.07 0.03 -0.03 17 1 -0.18 0.06 -0.30 -0.22 0.11 -0.47 0.21 -0.08 0.41 18 1 -0.31 0.08 -0.51 0.22 -0.04 0.30 0.04 0.01 0.02 19 1 0.30 -0.08 0.45 -0.12 0.06 -0.24 -0.21 0.10 -0.39 19 20 21 A A A Frequencies -- 783.7340 824.2825 840.9283 Red. masses -- 1.3369 5.2221 3.0404 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6834 0.1226 1.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 4 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 5 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.08 0.14 -0.16 6 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 7 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 8 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 9 1 0.40 -0.15 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 10 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 11 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 12 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 13 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 15 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 16 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 17 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 18 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 19 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.5370 920.2392 945.9354 Red. masses -- 2.6209 1.4088 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6567 4.4393 7.6768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 4 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 5 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 6 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 7 6 0.02 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 8 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 9 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 10 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 11 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 12 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 13 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 15 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 16 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 17 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 18 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 19 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 25 26 27 A A A Frequencies -- 950.0890 981.8095 988.0927 Red. masses -- 1.5577 1.6256 1.5648 Frc consts -- 0.8285 0.9233 0.9001 IR Inten -- 3.4836 13.4266 44.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 0.09 -0.07 -0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 -0.01 0.02 -0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 4 6 -0.01 0.03 -0.02 0.00 0.00 0.01 0.09 -0.01 0.07 5 1 -0.16 0.15 -0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 6 1 0.05 0.03 0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 7 6 -0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 8 6 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 9 1 0.14 -0.03 0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 10 1 0.19 -0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.29 11 8 -0.01 0.02 0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 12 8 0.02 0.00 -0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 13 16 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 14 6 -0.12 0.04 0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 15 6 -0.02 -0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 16 1 -0.14 0.10 0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 17 1 0.12 0.06 -0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 18 1 -0.07 -0.65 -0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 19 1 0.42 0.31 -0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1026.0058 1039.1533 1137.3005 Red. masses -- 1.3821 1.3604 1.5411 Frc consts -- 0.8572 0.8655 1.1745 IR Inten -- 50.1411 115.9703 13.2695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 5 1 0.03 0.01 0.03 0.02 0.00 0.01 -0.10 0.14 0.06 6 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 7 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 8 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 9 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.34 10 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 15 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 16 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 17 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 18 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 19 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 31 32 33 A A A Frequencies -- 1146.7160 1160.6064 1182.5620 Red. masses -- 1.4843 11.2148 1.0784 Frc consts -- 1.1500 8.9004 0.8885 IR Inten -- 40.7525 201.0536 2.6816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 0.05 0.02 0.02 0.02 -0.01 3 6 0.01 -0.07 -0.05 0.09 0.00 0.05 0.02 -0.01 -0.02 4 6 -0.01 0.00 0.03 -0.03 0.01 0.00 0.00 -0.02 0.01 5 1 -0.01 0.49 0.00 -0.01 -0.23 -0.01 -0.05 0.70 -0.01 6 1 -0.33 0.28 0.39 0.23 -0.21 -0.28 0.31 -0.32 -0.43 7 6 -0.07 0.03 0.05 0.02 -0.01 -0.01 -0.04 0.03 0.03 8 6 0.02 0.10 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.00 9 1 0.29 0.16 -0.28 -0.33 -0.07 0.00 -0.15 -0.14 0.11 10 1 -0.15 -0.18 0.12 0.08 0.17 -0.26 -0.15 -0.10 0.13 11 8 0.00 -0.01 -0.01 0.11 -0.21 -0.08 0.00 0.00 0.00 12 8 0.04 0.00 -0.01 0.53 -0.05 -0.16 0.00 0.00 0.00 13 16 -0.02 0.01 0.01 -0.33 0.14 0.11 0.00 0.00 0.00 14 6 0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 -0.01 -0.01 15 6 0.01 -0.05 -0.02 -0.01 0.02 0.01 0.01 0.00 0.00 16 1 -0.08 0.06 0.04 0.01 -0.01 0.03 0.03 -0.02 -0.02 17 1 0.20 0.07 -0.09 -0.10 -0.04 0.04 -0.01 -0.01 0.01 18 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 19 1 -0.16 -0.13 0.07 0.05 0.06 -0.05 -0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.4776 1305.5594 1328.9088 Red. masses -- 1.3882 1.3337 1.2452 Frc consts -- 1.2667 1.3394 1.2956 IR Inten -- 0.2995 15.3343 17.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.04 0.00 3 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 0.01 -0.02 -0.03 4 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.01 5 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 -0.03 0.01 0.03 6 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 -0.03 -0.01 0.03 7 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 0.07 -0.01 -0.04 8 6 0.03 0.12 0.02 0.01 -0.06 -0.01 0.04 0.07 -0.01 9 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 -0.10 -0.11 0.07 10 1 0.47 0.33 -0.39 0.11 0.12 -0.10 -0.12 -0.05 0.10 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 15 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 16 1 -0.07 0.06 0.05 -0.18 0.19 0.13 -0.33 0.35 0.24 17 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 -0.36 -0.22 0.14 18 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 -0.50 -0.10 19 1 -0.11 -0.09 0.05 0.33 0.20 -0.16 -0.32 -0.18 0.17 37 38 39 A A A Frequencies -- 1344.2626 1371.2282 1435.2410 Red. masses -- 1.3859 2.4103 4.2105 Frc consts -- 1.4755 2.6702 5.1101 IR Inten -- 5.1656 31.9971 6.5203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 4 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 5 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 6 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 7 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 8 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 9 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 10 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 15 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 16 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 17 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 18 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 19 1 0.32 0.15 -0.17 0.39 0.19 -0.20 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1499.9336 1604.8208 1763.8554 Red. masses -- 10.2182 8.7237 9.9426 Frc consts -- 13.5447 13.2375 18.2254 IR Inten -- 258.8170 48.8503 7.7620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 5 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 7 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 8 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.26 -0.10 -0.16 9 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 10 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 11 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 15 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 16 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 17 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.07 0.09 0.05 18 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 19 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.2237 2723.4237 2729.5722 Red. masses -- 9.8053 1.0945 1.0945 Frc consts -- 18.0629 4.7830 4.8046 IR Inten -- 6.9850 37.1323 41.5518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 6 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 7 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.55 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 10 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 15 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 16 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 17 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 18 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 19 1 -0.08 0.09 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 46 47 48 A A A Frequencies -- 2736.1526 2739.2779 2750.0745 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6466 34.8032 135.1108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 6 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 10 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 17 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 19 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2400 2780.3029 2790.1372 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4970 217.5353 151.8283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 6 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 10 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 15 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 16 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 17 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 18 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 19 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.611271915.252242100.92775 X 0.99861 0.02361 -0.04716 Y -0.02259 0.99950 0.02198 Z 0.04765 -0.02088 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04123 Rotational constants (GHZ): 1.55902 0.94230 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.1 (Joules/Mol) 82.43285 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.62 132.21 209.78 253.17 320.96 (Kelvin) 376.59 442.16 473.78 489.46 578.45 617.43 654.54 708.54 791.58 862.19 869.94 1038.21 1127.62 1185.96 1209.91 1242.44 1324.02 1360.99 1366.96 1412.60 1421.64 1476.19 1495.11 1636.32 1649.87 1669.85 1701.44 1790.52 1878.41 1912.00 1934.09 1972.89 2064.99 2158.07 2308.98 2537.79 2544.08 3918.39 3927.24 3936.71 3941.21 3956.74 3984.31 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095631 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.715 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.776 27.527 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.371 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103029D-43 -43.987040 -101.283902 Total V=0 0.273268D+17 16.436589 37.846645 Vib (Bot) 0.155776D-57 -57.807500 -133.106688 Vib (Bot) 1 0.359732D+01 0.555979 1.280189 Vib (Bot) 2 0.223679D+01 0.349625 0.805041 Vib (Bot) 3 0.139237D+01 0.143755 0.331009 Vib (Bot) 4 0.114300D+01 0.058046 0.133657 Vib (Bot) 5 0.885543D+00 -0.052790 -0.121555 Vib (Bot) 6 0.741425D+00 -0.129933 -0.299181 Vib (Bot) 7 0.616250D+00 -0.210243 -0.484103 Vib (Bot) 8 0.567666D+00 -0.245907 -0.566223 Vib (Bot) 9 0.545755D+00 -0.263002 -0.605585 Vib (Bot) 10 0.442661D+00 -0.353929 -0.814952 Vib (Bot) 11 0.406297D+00 -0.391156 -0.900670 Vib (Bot) 12 0.375440D+00 -0.425459 -0.979656 Vib (Bot) 13 0.335967D+00 -0.473703 -1.090741 Vib (Bot) 14 0.285191D+00 -0.544865 -1.254597 Vib (Bot) 15 0.249368D+00 -0.603159 -1.388824 Vib (Bot) 16 0.245779D+00 -0.609455 -1.403322 Vib (V=0) 0.413170D+03 2.616129 6.023858 Vib (V=0) 1 0.413190D+01 0.616150 1.418737 Vib (V=0) 2 0.279199D+01 0.445914 1.026755 Vib (V=0) 3 0.197943D+01 0.296539 0.682806 Vib (V=0) 4 0.174758D+01 0.242436 0.558231 Vib (V=0) 5 0.151695D+01 0.180971 0.416701 Vib (V=0) 6 0.139427D+01 0.144346 0.332368 Vib (V=0) 7 0.129358D+01 0.111792 0.257411 Vib (V=0) 8 0.125647D+01 0.099152 0.228305 Vib (V=0) 9 0.124017D+01 0.093481 0.215247 Vib (V=0) 10 0.116779D+01 0.067366 0.155116 Vib (V=0) 11 0.114427D+01 0.058527 0.134763 Vib (V=0) 12 0.112526D+01 0.051254 0.118018 Vib (V=0) 13 0.110239D+01 0.042335 0.097481 Vib (V=0) 14 0.107562D+01 0.031657 0.072893 Vib (V=0) 15 0.105873D+01 0.024787 0.057075 Vib (V=0) 16 0.105714D+01 0.024133 0.055569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772585D+06 5.887946 13.557497 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003825 -0.000007500 0.000000195 2 6 0.000024696 0.000010758 0.000015140 3 6 -0.000018364 0.000035815 -0.000012904 4 6 0.000003999 -0.000019784 -0.000002116 5 1 0.000000068 -0.000001812 0.000000617 6 1 0.000000101 0.000010624 -0.000004699 7 6 -0.000006676 -0.000020891 0.000010227 8 6 -0.000018668 -0.000005537 0.000004376 9 1 0.000011998 -0.000008763 0.000015482 10 1 -0.000001116 -0.000005615 0.000001073 11 8 0.000000307 -0.000009250 -0.000026609 12 8 -0.000005120 0.000025906 -0.000023514 13 16 -0.000001234 -0.000014271 0.000026090 14 6 0.000002626 0.000001264 0.000000126 15 6 0.000003481 0.000006839 -0.000002967 16 1 -0.000000112 0.000000215 0.000000420 17 1 -0.000000131 -0.000000581 0.000000091 18 1 0.000000164 0.000001448 -0.000000329 19 1 0.000000158 0.000001134 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035815 RMS 0.000011737 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062887 RMS 0.000013606 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 --- -0.06422 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04655 Eigenvalues --- 0.06081 0.07779 0.07992 0.08516 0.08589 Eigenvalues --- 0.09244 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14121 0.14726 0.14867 0.16120 Eigenvalues --- 0.18472 0.22904 0.25904 0.26380 0.26833 Eigenvalues --- 0.26938 0.27186 0.27653 0.27936 0.28115 Eigenvalues --- 0.28725 0.36840 0.37729 0.39062 0.45017 Eigenvalues --- 0.49936 0.53983 0.61825 0.75673 0.76882 Eigenvalues --- 0.83837 Eigenvectors required to have negative eigenvalues: R9 R14 D1 D9 D3 1 0.77737 -0.21980 0.18899 -0.18257 0.16067 R2 R1 D13 R6 D19 1 0.15876 -0.15196 -0.14975 -0.14620 0.14247 Angle between quadratic step and forces= 71.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039365 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62302 0.00002 0.00000 -0.00002 -0.00002 2.62300 R2 2.66839 0.00001 0.00000 0.00004 0.00004 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79275 -0.00002 0.00000 -0.00005 -0.00005 2.79270 R5 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 2.62397 -0.00001 0.00000 -0.00004 -0.00004 2.62393 R7 2.81288 0.00001 0.00000 0.00003 0.00003 2.81291 R8 2.06270 0.00000 0.00000 0.00000 0.00000 2.06271 R9 3.67319 0.00000 0.00000 -0.00014 -0.00014 3.67305 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.81189 -0.00001 0.00000 -0.00004 -0.00004 2.81185 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R14 2.78070 0.00001 0.00000 0.00003 0.00003 2.78073 R15 2.70168 0.00002 0.00000 0.00003 0.00003 2.70171 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.09096 0.00001 0.00000 0.00005 0.00005 2.09101 A2 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08285 -0.00001 0.00000 -0.00004 -0.00004 2.08281 A4 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A5 2.09271 0.00000 0.00000 -0.00002 -0.00002 2.09269 A6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.08766 -0.00001 0.00000 0.00004 0.00004 2.08770 A8 2.11544 0.00002 0.00000 0.00013 0.00013 2.11557 A9 1.70031 0.00000 0.00000 -0.00006 -0.00006 1.70025 A10 2.04592 -0.00002 0.00000 -0.00023 -0.00023 2.04569 A11 1.58657 0.00003 0.00000 0.00015 0.00015 1.58672 A12 1.66681 -0.00002 0.00000 0.00010 0.00010 1.66690 A13 2.06059 -0.00001 0.00000 -0.00006 -0.00006 2.06052 A14 2.09725 0.00001 0.00000 0.00000 0.00000 2.09725 A15 2.11446 0.00000 0.00000 0.00003 0.00003 2.11449 A16 2.01078 -0.00001 0.00000 -0.00006 -0.00006 2.01072 A17 2.11988 0.00001 0.00000 0.00003 0.00003 2.11991 A18 2.15251 0.00001 0.00000 0.00003 0.00003 2.15254 A19 2.01230 0.00002 0.00000 0.00008 0.00008 2.01237 A20 2.10581 -0.00001 0.00000 -0.00004 -0.00004 2.10577 A21 2.16494 -0.00001 0.00000 -0.00003 -0.00003 2.16491 A22 2.08085 0.00006 0.00000 -0.00008 -0.00008 2.08077 A23 2.24510 -0.00003 0.00000 -0.00024 -0.00024 2.24486 A24 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A25 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A26 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00001 0.00001 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.46922 0.00000 0.00000 -0.00001 -0.00001 -0.46924 D2 3.04726 0.00000 0.00000 0.00000 0.00000 3.04726 D3 2.80844 -0.00001 0.00000 -0.00005 -0.00005 2.80839 D4 0.04174 0.00000 0.00000 -0.00003 -0.00003 0.04170 D5 -0.00401 -0.00001 0.00000 -0.00004 -0.00004 -0.00406 D6 -2.98942 -0.00001 0.00000 0.00023 0.00023 -2.98920 D7 3.00296 0.00000 0.00000 -0.00001 -0.00001 3.00296 D8 0.01755 0.00000 0.00000 0.00027 0.00027 0.01782 D9 0.41256 0.00000 0.00000 0.00019 0.00019 0.41275 D10 -2.72390 0.00000 0.00000 0.00002 0.00002 -2.72388 D11 -3.09157 0.00000 0.00000 0.00017 0.00017 -3.09140 D12 0.05515 -0.00001 0.00000 0.00000 0.00000 0.05515 D13 0.51201 0.00000 0.00000 -0.00011 -0.00011 0.51189 D14 -2.78738 0.00001 0.00000 -0.00039 -0.00039 -2.78777 D15 -2.91516 -0.00002 0.00000 -0.00037 -0.00037 -2.91553 D16 0.06863 -0.00001 0.00000 -0.00065 -0.00065 0.06798 D17 -1.15125 -0.00003 0.00000 -0.00026 -0.00026 -1.15151 D18 1.83255 -0.00003 0.00000 -0.00054 -0.00054 1.83201 D19 -0.53496 -0.00001 0.00000 0.00027 0.00027 -0.53469 D20 2.58915 -0.00001 0.00000 0.00051 0.00051 2.58967 D21 2.88102 0.00001 0.00000 0.00047 0.00047 2.88149 D22 -0.27805 0.00001 0.00000 0.00071 0.00071 -0.27734 D23 1.19403 0.00001 0.00000 0.00029 0.00029 1.19433 D24 -1.96504 0.00001 0.00000 0.00054 0.00054 -1.96450 D25 0.89763 -0.00002 0.00000 0.00051 0.00051 0.89814 D26 -1.19728 -0.00002 0.00000 0.00045 0.00045 -1.19683 D27 3.03583 0.00000 0.00000 0.00065 0.00065 3.03648 D28 0.07340 0.00000 0.00000 -0.00031 -0.00031 0.07309 D29 -3.05005 0.00000 0.00000 -0.00057 -0.00057 -3.05061 D30 -3.07342 0.00000 0.00000 -0.00014 -0.00014 -3.07357 D31 0.08631 0.00000 0.00000 -0.00039 -0.00039 0.08592 D32 3.13566 0.00000 0.00000 0.00004 0.00004 3.13571 D33 0.00736 0.00000 0.00000 0.00004 0.00004 0.00740 D34 -0.00038 0.00000 0.00000 -0.00014 -0.00014 -0.00051 D35 -3.12868 0.00000 0.00000 -0.00014 -0.00014 -3.12882 D36 -3.11126 0.00000 0.00000 -0.00013 -0.00013 -3.11138 D37 0.02726 0.00000 0.00000 -0.00017 -0.00017 0.02709 D38 0.01127 0.00000 0.00000 0.00014 0.00014 0.01140 D39 -3.13340 0.00000 0.00000 0.00009 0.00009 -3.13331 D40 -1.85477 -0.00005 0.00000 -0.00110 -0.00110 -1.85587 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001454 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-4.874634D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4779 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4885 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R9 R(3,11) 1.9438 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(7,8) 1.488 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(8,15) 1.3399 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,18) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,19) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8032 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4027 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3384 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.2276 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.9032 -DE/DX = 0.0 ! ! A6 A(7,2,10) 116.4875 -DE/DX = 0.0 ! ! A7 A(4,3,8) 119.6139 -DE/DX = 0.0 ! ! A8 A(4,3,9) 121.2058 -DE/DX = 0.0 ! ! A9 A(4,3,11) 97.4204 -DE/DX = 0.0 ! ! A10 A(8,3,9) 117.2223 -DE/DX = 0.0 ! ! A11 A(8,3,11) 90.9037 -DE/DX = 0.0 ! ! A12 A(9,3,11) 95.501 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.063 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1638 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1494 -DE/DX = 0.0 ! ! A16 A(2,7,8) 115.2092 -DE/DX = 0.0 ! ! A17 A(2,7,14) 121.4603 -DE/DX = 0.0 ! ! A18 A(8,7,14) 123.3298 -DE/DX = 0.0 ! ! A19 A(3,8,7) 115.2961 -DE/DX = 0.0 ! ! A20 A(3,8,15) 120.654 -DE/DX = 0.0 ! ! A21 A(7,8,15) 124.0417 -DE/DX = 0.0 ! ! A22 A(3,11,13) 119.2238 -DE/DX = 0.0001 ! ! A23 A(11,13,12) 128.6347 -DE/DX = 0.0 ! ! A24 A(7,14,18) 123.6745 -DE/DX = 0.0 ! ! A25 A(7,14,19) 123.4105 -DE/DX = 0.0 ! ! A26 A(18,14,19) 112.9111 -DE/DX = 0.0 ! ! A27 A(8,15,16) 123.5172 -DE/DX = 0.0 ! ! A28 A(8,15,17) 123.4452 -DE/DX = 0.0 ! ! A29 A(16,15,17) 113.0373 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -26.8845 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 174.5951 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 160.9117 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 2.3914 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.23 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.2814 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 172.057 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0057 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 23.638 -DE/DX = 0.0 ! ! D10 D(1,2,7,14) -156.0682 -DE/DX = 0.0 ! ! D11 D(10,2,7,8) -177.1339 -DE/DX = 0.0 ! ! D12 D(10,2,7,14) 3.1599 -DE/DX = 0.0 ! ! D13 D(8,3,4,1) 29.3357 -DE/DX = 0.0 ! ! D14 D(8,3,4,6) -159.7054 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -167.0264 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 3.9325 -DE/DX = 0.0 ! ! D17 D(11,3,4,1) -65.9616 -DE/DX = 0.0 ! ! D18 D(11,3,4,6) 104.9973 -DE/DX = 0.0 ! ! D19 D(4,3,8,7) -30.6511 -DE/DX = 0.0 ! ! D20 D(4,3,8,15) 148.3475 -DE/DX = 0.0 ! ! D21 D(9,3,8,7) 165.0703 -DE/DX = 0.0 ! ! D22 D(9,3,8,15) -15.931 -DE/DX = 0.0 ! ! D23 D(11,3,8,7) 68.4129 -DE/DX = 0.0 ! ! D24 D(11,3,8,15) -112.5884 -DE/DX = 0.0 ! ! D25 D(4,3,11,13) 51.4302 -DE/DX = 0.0 ! ! D26 D(8,3,11,13) -68.5991 -DE/DX = 0.0 ! ! D27 D(9,3,11,13) 173.9404 -DE/DX = 0.0 ! ! D28 D(2,7,8,3) 4.2057 -DE/DX = 0.0 ! ! D29 D(2,7,8,15) -174.7547 -DE/DX = 0.0 ! ! D30 D(14,7,8,3) -176.0942 -DE/DX = 0.0 ! ! D31 D(14,7,8,15) 4.9454 -DE/DX = 0.0 ! ! D32 D(2,7,14,18) 179.6603 -DE/DX = 0.0 ! ! D33 D(2,7,14,19) 0.4219 -DE/DX = 0.0 ! ! D34 D(8,7,14,18) -0.0216 -DE/DX = 0.0 ! ! D35 D(8,7,14,19) -179.26 -DE/DX = 0.0 ! ! D36 D(3,8,15,16) -178.2619 -DE/DX = 0.0 ! ! D37 D(3,8,15,17) 1.562 -DE/DX = 0.0 ! ! D38 D(7,8,15,16) 0.6455 -DE/DX = 0.0 ! ! D39 D(7,8,15,17) -179.5306 -DE/DX = 0.0 ! ! D40 D(3,11,13,12) -106.2706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.0760576298,0.8545145018,-1.5900316771|C,- 1.6061505559,1.5309658488,-0.4727776449|C,0.1949210695,0.5061879714,-2 .28864658|C,-1.1610611205,0.3234427776,-2.5252482925|H,-3.1438327074,0 .8389688401,-1.8180745308|H,-1.5171236507,-0.0805654091,-3.4676830896| C,-0.2696016065,1.2215639676,0.0767411553|C,0.688716217,0.6189429924,- 0.8889590396|H,0.9361413011,0.3088813454,-3.0652509003|H,-2.3102241892 ,2.0181848944,0.2045294274|O,0.2262306109,2.4394514691,-2.4880346137|O ,-1.8972212334,3.9381994871,-2.2036672726|S,-0.7342616259,3.2556350729 ,-1.7287157211|C,0.0343462521,1.4690368544,1.3595928311|C,1.9095802292 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. 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 Thu Feb 22 15:40:30 2018.