Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5628. 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. 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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 16-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\die ls alder\endo\exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1.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; --------------------------------------------------- exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55917 -1.10238 -0.27097 C -1.49964 -1.39004 0.52223 C -0.5215 -0.36985 0.89197 C -0.72693 0.9775 0.37659 C -1.86636 1.21471 -0.49911 C -2.74964 0.23194 -0.79842 H -3.29318 -1.8624 -0.53856 H -1.34158 -2.39332 0.91577 C 0.21351 1.96011 0.58025 H -1.98629 2.22329 -0.89549 H -3.61094 0.40927 -1.43812 O 1.76019 1.13244 -0.38036 S 2.06721 -0.28778 -0.30951 O 1.81196 -1.34988 -1.22123 H 0.91335 1.95601 1.41007 H 0.18866 2.89853 0.03787 C 0.61687 -0.71405 1.57757 H 1.22122 -0.00033 2.11973 H 0.81343 -1.73473 1.87288 Add virtual bond connecting atoms O12 and C9 Dist= 3.78D+00. Add virtual bond connecting atoms O12 and H15 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3544 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4474 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4571 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3727 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4565 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3753 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.0 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.0855 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4548 calculate D2E/DX2 analytically ! ! R17 R(12,15) 2.145 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4228 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.081 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8071 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4991 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6931 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.578 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0409 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5043 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4333 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6962 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2643 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.7885 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.5057 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6485 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.0831 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.2642 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1597 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.9658 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.8733 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 99.3242 calculate D2E/DX2 analytically ! ! A20 A(4,9,15) 123.4598 calculate D2E/DX2 analytically ! ! A21 A(4,9,16) 121.9156 calculate D2E/DX2 analytically ! ! A22 A(12,9,16) 97.7958 calculate D2E/DX2 analytically ! ! A23 A(15,9,16) 113.6073 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 122.9445 calculate D2E/DX2 analytically ! ! A25 A(13,12,15) 114.6767 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 131.275 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.2679 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.6129 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.6369 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8639 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.3561 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4305 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.3495 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.193 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 179.4291 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9095 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,11) -0.2874 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.093 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.0774 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.6961 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.1336 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6399 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -174.052 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.4387 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,9) -0.9734 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -161.6978 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -0.8996 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 25.4233 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -173.7785 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3637 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -178.3724 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 174.7981 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -5.938 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,12) 61.4813 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,15) -25.4802 calculate D2E/DX2 analytically ! ! D27 D(3,4,9,16) 166.8008 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,12) -110.7607 calculate D2E/DX2 analytically ! ! D29 D(5,4,9,15) 162.2777 calculate D2E/DX2 analytically ! ! D30 D(5,4,9,16) -5.4413 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4531 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 178.9399 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,1) 179.3137 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,11) -0.2933 calculate D2E/DX2 analytically ! ! D35 D(4,9,12,13) -40.0298 calculate D2E/DX2 analytically ! ! D36 D(16,9,12,13) -164.3089 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,14) 100.8939 calculate D2E/DX2 analytically ! ! D38 D(15,12,13,14) 134.0969 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559169 -1.102385 -0.270971 2 6 0 -1.499641 -1.390043 0.522233 3 6 0 -0.521500 -0.369848 0.891966 4 6 0 -0.726928 0.977502 0.376588 5 6 0 -1.866363 1.214711 -0.499105 6 6 0 -2.749644 0.231943 -0.798418 7 1 0 -3.293183 -1.862400 -0.538561 8 1 0 -1.341584 -2.393320 0.915772 9 6 0 0.213509 1.960106 0.580249 10 1 0 -1.986287 2.223294 -0.895486 11 1 0 -3.610942 0.409274 -1.438121 12 8 0 1.760185 1.132444 -0.380361 13 16 0 2.067212 -0.287782 -0.309507 14 8 0 1.811956 -1.349876 -1.221233 15 1 0 0.913349 1.956006 1.410072 16 1 0 0.188660 2.898531 0.037873 17 6 0 0.616873 -0.714046 1.577574 18 1 0 1.221216 -0.000332 2.119730 19 1 0 0.813433 -1.734731 1.872877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354444 0.000000 3 C 2.457871 1.460911 0.000000 4 C 2.846466 2.494708 1.457109 0.000000 5 C 2.429189 2.821765 2.500912 1.456509 0.000000 6 C 1.447381 2.436691 2.860800 2.455174 1.354846 7 H 1.089956 2.136632 3.457795 3.935506 3.392047 8 H 2.134803 1.089229 2.183471 3.468568 3.910902 9 C 4.217958 3.763210 2.462944 1.375285 2.458960 10 H 3.431961 3.911899 3.473467 2.180861 1.090293 11 H 2.180270 3.396781 3.947276 3.454503 2.138700 12 O 4.864488 4.219488 3.013600 2.604364 3.629424 13 S 4.697708 3.824815 2.855119 3.143070 4.215026 14 O 4.480065 3.742721 3.297132 3.796795 4.541873 15 H 4.923215 4.219813 2.781514 2.171651 3.452720 16 H 4.863464 4.634310 3.451971 2.154851 2.710482 17 C 3.695290 2.459746 1.372743 2.471741 3.768177 18 H 4.606656 3.447660 2.163563 2.791051 4.227029 19 H 4.046034 2.700622 2.146424 3.459451 4.637544 6 7 8 9 10 6 C 0.000000 7 H 2.179273 0.000000 8 H 3.437017 2.491124 0.000000 9 C 3.696964 5.306616 4.634998 0.000000 10 H 2.134857 4.304447 5.000942 2.661985 0.000000 11 H 1.087428 2.463875 4.306429 4.594053 2.494920 12 O 4.617817 5.876278 4.871544 2.000001 3.935906 13 S 4.869420 5.591576 4.189808 3.046454 4.804137 14 O 4.846557 5.176018 3.949732 4.093452 5.224969 15 H 4.611653 6.006023 4.923991 1.085541 3.714153 16 H 4.055084 5.926379 5.578175 1.084173 2.461199 17 C 4.227726 4.591871 2.663362 2.882438 4.639012 18 H 4.933282 5.560001 3.707270 2.688641 4.931948 19 H 4.868176 4.763993 2.448242 3.960128 5.582851 11 12 13 14 15 11 H 0.000000 12 O 5.521851 0.000000 13 S 5.831045 1.454760 0.000000 14 O 5.705214 2.621385 1.422829 0.000000 15 H 5.565410 2.145003 3.053348 4.319736 0.000000 16 H 4.776184 2.400765 3.715134 4.719046 1.815615 17 C 5.313255 2.924072 2.417904 3.108991 2.691678 18 H 6.014635 2.797164 2.588345 3.651339 2.103724 19 H 5.927441 3.767508 2.903175 3.273939 3.720983 16 17 18 19 16 H 0.000000 17 C 3.950286 0.000000 18 H 3.715334 1.080995 0.000000 19 H 5.022420 1.080573 1.798712 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559169 -1.102385 -0.270971 2 6 0 -1.499641 -1.390043 0.522233 3 6 0 -0.521500 -0.369848 0.891966 4 6 0 -0.726928 0.977502 0.376588 5 6 0 -1.866363 1.214711 -0.499105 6 6 0 -2.749644 0.231943 -0.798418 7 1 0 -3.293183 -1.862400 -0.538561 8 1 0 -1.341584 -2.393320 0.915772 9 6 0 0.213509 1.960106 0.580249 10 1 0 -1.986287 2.223294 -0.895486 11 1 0 -3.610942 0.409274 -1.438121 12 8 0 1.760185 1.132444 -0.380361 13 16 0 2.067212 -0.287782 -0.309507 14 8 0 1.811956 -1.349876 -1.221233 15 1 0 0.913349 1.956006 1.410072 16 1 0 0.188660 2.898531 0.037873 17 6 0 0.616873 -0.714046 1.577574 18 1 0 1.221216 -0.000332 2.119730 19 1 0 0.813433 -1.734731 1.872877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500175 0.8057014 0.6940162 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0792169242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.484599618733E-02 A.U. after 22 cycles NFock= 21 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=9.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=5.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.80D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.31D-06 Max=2.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.35D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.91D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.67D-09 Max=5.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17002 -1.09779 -1.08507 -1.01310 -0.98655 Alpha occ. eigenvalues -- -0.90029 -0.84382 -0.77101 -0.75013 -0.71334 Alpha occ. eigenvalues -- -0.63084 -0.60865 -0.58871 -0.56834 -0.54614 Alpha occ. eigenvalues -- -0.53600 -0.52436 -0.51744 -0.50953 -0.49406 Alpha occ. eigenvalues -- -0.47807 -0.45325 -0.44450 -0.43166 -0.42757 Alpha occ. eigenvalues -- -0.39664 -0.37469 -0.34326 -0.30770 Alpha virt. eigenvalues -- -0.02974 -0.01444 0.01907 0.03361 0.04589 Alpha virt. eigenvalues -- 0.09498 0.10315 0.14451 0.14633 0.16303 Alpha virt. eigenvalues -- 0.17270 0.18482 0.18950 0.19601 0.20876 Alpha virt. eigenvalues -- 0.21037 0.21269 0.21634 0.21747 0.22590 Alpha virt. eigenvalues -- 0.22822 0.22964 0.23708 0.28010 0.28987 Alpha virt. eigenvalues -- 0.29526 0.30170 0.33153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245212 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.804114 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169579 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.071383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858859 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839662 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.074696 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858864 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847175 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628340 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.821883 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.604543 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853313 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854170 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.534460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830466 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828520 Mulliken charges: 1 1 C -0.058635 2 C -0.245212 3 C 0.195886 4 C -0.169579 5 C -0.071383 6 C -0.216126 7 H 0.141141 8 H 0.160338 9 C -0.074696 10 H 0.141136 11 H 0.152825 12 O -0.628340 13 S 1.178117 14 O -0.604543 15 H 0.146687 16 H 0.145830 17 C -0.534460 18 H 0.169534 19 H 0.171480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082506 2 C -0.084874 3 C 0.195886 4 C -0.169579 5 C 0.069754 6 C -0.063301 9 C 0.217820 12 O -0.628340 13 S 1.178117 14 O -0.604543 17 C -0.193446 APT charges: 1 1 C -0.058635 2 C -0.245212 3 C 0.195886 4 C -0.169579 5 C -0.071383 6 C -0.216126 7 H 0.141141 8 H 0.160338 9 C -0.074696 10 H 0.141136 11 H 0.152825 12 O -0.628340 13 S 1.178117 14 O -0.604543 15 H 0.146687 16 H 0.145830 17 C -0.534460 18 H 0.169534 19 H 0.171480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082506 2 C -0.084874 3 C 0.195886 4 C -0.169579 5 C 0.069754 6 C -0.063301 9 C 0.217820 12 O -0.628340 13 S 1.178117 14 O -0.604543 17 C -0.193446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0590 Y= 1.4918 Z= 2.2137 Tot= 2.6701 N-N= 3.410792169242D+02 E-N=-6.107422823231D+02 KE=-3.440082621646D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.637 4.543 122.335 18.575 2.254 54.295 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 -0.000025522 0.000006212 -0.000011868 2 6 0.000021507 -0.000010612 0.000010773 3 6 0.000040219 0.000001379 0.000021369 4 6 -0.000014456 0.000089009 -0.000031289 5 6 0.000018065 -0.000003510 0.000015045 6 6 0.000004501 -0.000004150 0.000001180 7 1 -0.000002752 -0.000005910 -0.000005171 8 1 0.000001874 -0.000000676 0.000000460 9 6 -0.000473317 0.000165906 0.000202958 10 1 0.000006430 -0.000001488 0.000008964 11 1 -0.000006453 0.000004372 -0.000003130 12 8 0.000403500 -0.000122187 -0.000289381 13 16 -0.003337810 -0.001042997 0.004445444 14 8 -0.000004663 -0.000044067 -0.000065169 15 1 0.000043604 -0.000003408 0.000068546 16 1 -0.000015638 -0.000032308 -0.000001356 17 6 0.003361375 0.001020939 -0.004365814 18 1 -0.000013891 0.000000242 -0.000006372 19 1 -0.000006575 -0.000016743 0.000004810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445444 RMS 0.001059417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012325881 RMS 0.002746914 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07487 0.00674 0.00822 0.00891 0.01106 Eigenvalues --- 0.01650 0.01663 0.01977 0.02255 0.02308 Eigenvalues --- 0.02449 0.02665 0.02881 0.03038 0.03303 Eigenvalues --- 0.03680 0.06327 0.07471 0.07830 0.08539 Eigenvalues --- 0.09373 0.10298 0.10781 0.10943 0.11158 Eigenvalues --- 0.11246 0.13671 0.14828 0.14962 0.16481 Eigenvalues --- 0.18880 0.20273 0.24302 0.26263 0.26344 Eigenvalues --- 0.26804 0.27168 0.27481 0.27941 0.28064 Eigenvalues --- 0.29241 0.40420 0.41244 0.42819 0.45785 Eigenvalues --- 0.48709 0.56561 0.63926 0.66799 0.70490 Eigenvalues --- 0.79480 Eigenvectors required to have negative eigenvalues: R13 D19 D26 D29 D17 1 -0.65221 0.29536 -0.28355 -0.23747 0.22503 R16 R17 R7 A26 R9 1 0.20006 -0.16474 0.15794 -0.13959 0.13313 RFO step: Lambda0=1.363925240D-03 Lambda=-2.57162396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04480018 RMS(Int)= 0.00091421 Iteration 2 RMS(Cart)= 0.00139709 RMS(Int)= 0.00028333 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00028333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55953 0.00037 0.00000 -0.00109 -0.00109 2.55844 R2 2.73515 0.00060 0.00000 0.00276 0.00276 2.73791 R3 2.05972 0.00001 0.00000 0.00030 0.00030 2.06002 R4 2.76072 -0.00023 0.00000 -0.00020 -0.00020 2.76052 R5 2.05834 0.00000 0.00000 0.00076 0.00076 2.05910 R6 2.75354 -0.00258 0.00000 0.00687 0.00687 2.76041 R7 2.59411 0.00034 0.00000 0.00257 0.00257 2.59668 R8 2.75240 -0.00036 0.00000 0.00701 0.00701 2.75941 R9 2.59891 -0.00244 0.00000 -0.01495 -0.01495 2.58396 R10 2.56029 0.00028 0.00000 -0.00284 -0.00284 2.55744 R11 2.06036 -0.00001 0.00000 0.00017 0.00017 2.06053 R12 2.05494 0.00001 0.00000 0.00082 0.00082 2.05576 R13 3.77945 -0.00303 0.00000 0.19923 0.19922 3.97867 R14 2.05138 -0.00013 0.00000 -0.00275 -0.00252 2.04885 R15 2.04879 -0.00003 0.00000 -0.00237 -0.00237 2.04642 R16 2.74910 0.00057 0.00000 -0.00727 -0.00727 2.74183 R17 4.05347 -0.00055 0.00000 0.02831 0.02821 4.08167 R18 2.68876 0.00008 0.00000 0.00586 0.00586 2.69462 R19 2.04279 -0.00001 0.00000 0.00526 0.00526 2.04805 R20 2.04199 0.00002 0.00000 0.00378 0.00378 2.04577 A1 2.10848 0.00005 0.00000 0.00005 0.00005 2.10853 A2 2.12056 -0.00003 0.00000 0.00060 0.00060 2.12116 A3 2.05413 -0.00003 0.00000 -0.00065 -0.00065 2.05348 A4 2.12194 -0.00075 0.00000 0.00066 0.00066 2.12259 A5 2.11849 0.00038 0.00000 -0.00031 -0.00031 2.11818 A6 2.04275 0.00037 0.00000 -0.00034 -0.00034 2.04241 A7 2.05084 0.00052 0.00000 0.00118 0.00118 2.05202 A8 2.10196 0.00259 0.00000 -0.00033 -0.00034 2.10162 A9 2.12400 -0.00332 0.00000 -0.00145 -0.00145 2.12255 A10 2.06410 0.00106 0.00000 -0.00383 -0.00383 2.06027 A11 2.10816 -0.00635 0.00000 0.00515 0.00515 2.11330 A12 2.10322 0.00511 0.00000 -0.00070 -0.00071 2.10251 A13 2.12317 -0.00094 0.00000 0.00087 0.00087 2.12404 A14 2.04349 0.00046 0.00000 -0.00251 -0.00251 2.04097 A15 2.11646 0.00048 0.00000 0.00166 0.00166 2.11812 A16 2.09718 0.00000 0.00000 0.00119 0.00119 2.09837 A17 2.05889 0.00000 0.00000 -0.00155 -0.00155 2.05735 A18 2.12709 0.00000 0.00000 0.00035 0.00035 2.12744 A19 1.73353 -0.01233 0.00000 -0.03423 -0.03406 1.69947 A20 2.15478 0.00141 0.00000 0.01275 0.01129 2.16607 A21 2.12783 0.00086 0.00000 0.00580 0.00519 2.13302 A22 1.70686 0.00930 0.00000 0.03733 0.03747 1.74433 A23 1.98282 -0.00168 0.00000 -0.00380 -0.00486 1.97797 A24 2.14579 -0.00914 0.00000 -0.02512 -0.02590 2.11989 A25 2.00149 -0.00660 0.00000 -0.01211 -0.01106 1.99042 A26 2.29118 -0.00004 0.00000 -0.01324 -0.01324 2.27794 A27 2.15143 -0.00001 0.00000 -0.00747 -0.00780 2.14363 A28 2.12255 -0.00001 0.00000 -0.00385 -0.00418 2.11836 A29 1.96588 0.00001 0.00000 -0.00180 -0.00216 1.96372 D1 0.01508 0.00060 0.00000 -0.00030 -0.00030 0.01478 D2 -3.13036 0.00117 0.00000 0.00181 0.00180 -3.12855 D3 -3.13165 -0.00012 0.00000 -0.00068 -0.00068 -3.13233 D4 0.00610 0.00045 0.00000 0.00143 0.00142 0.00752 D5 -0.00337 -0.00047 0.00000 0.00068 0.00068 -0.00268 D6 3.13163 -0.00058 0.00000 -0.00005 -0.00005 3.13158 D7 -3.14001 0.00022 0.00000 0.00104 0.00105 -3.13897 D8 -0.00502 0.00012 0.00000 0.00032 0.00032 -0.00470 D9 0.00162 0.00036 0.00000 -0.00226 -0.00226 -0.00064 D10 -3.02077 0.00244 0.00000 0.00336 0.00335 -3.01742 D11 -3.13629 -0.00019 0.00000 -0.00427 -0.00428 -3.14057 D12 0.12450 0.00188 0.00000 0.00134 0.00134 0.12584 D13 -0.02862 -0.00142 0.00000 0.00445 0.00445 -0.02417 D14 -3.03778 -0.00029 0.00000 -0.00081 -0.00081 -3.03859 D15 2.99217 -0.00310 0.00000 -0.00115 -0.00116 2.99101 D16 -0.01699 -0.00196 0.00000 -0.00641 -0.00641 -0.02340 D17 -2.82216 -0.00094 0.00000 0.02218 0.02213 -2.80003 D18 -0.01570 -0.00094 0.00000 -0.02746 -0.02740 -0.04310 D19 0.44372 0.00094 0.00000 0.02784 0.02779 0.47151 D20 -3.03301 0.00093 0.00000 -0.02179 -0.02174 -3.05475 D21 0.04125 0.00158 0.00000 -0.00427 -0.00427 0.03699 D22 -3.11319 0.00102 0.00000 -0.00270 -0.00269 -3.11588 D23 3.05080 -0.00046 0.00000 0.00143 0.00142 3.05223 D24 -0.10364 -0.00101 0.00000 0.00301 0.00300 -0.10064 D25 1.07305 -0.00787 0.00000 -0.04223 -0.04219 1.03086 D26 -0.44471 -0.00134 0.00000 0.06941 0.06944 -0.37527 D27 2.91122 -0.00468 0.00000 -0.01811 -0.01817 2.89306 D28 -1.93314 -0.00637 0.00000 -0.04739 -0.04736 -1.98050 D29 2.83228 0.00015 0.00000 0.06426 0.06428 2.89656 D30 -0.09497 -0.00319 0.00000 -0.02327 -0.02333 -0.11830 D31 -0.02536 -0.00062 0.00000 0.00161 0.00161 -0.02375 D32 3.12309 -0.00051 0.00000 0.00238 0.00238 3.12547 D33 3.12961 -0.00004 0.00000 0.00000 0.00000 3.12962 D34 -0.00512 0.00007 0.00000 0.00077 0.00077 -0.00435 D35 -0.69865 0.00016 0.00000 0.00350 0.00269 -0.69596 D36 -2.86773 -0.00003 0.00000 -0.00399 -0.00357 -2.87130 D37 1.76093 0.00084 0.00000 0.02067 0.02110 1.78203 D38 2.34043 -0.00080 0.00000 0.00579 0.00536 2.34579 Item Value Threshold Converged? Maximum Force 0.012326 0.000450 NO RMS Force 0.002747 0.000300 NO Maximum Displacement 0.152420 0.001800 NO RMS Displacement 0.045713 0.001200 NO Predicted change in Energy=-6.481142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544812 -1.101120 -0.286324 2 6 0 -1.476476 -1.384663 0.495481 3 6 0 -0.511407 -0.356117 0.875862 4 6 0 -0.737536 0.999432 0.380760 5 6 0 -1.891289 1.231015 -0.483796 6 6 0 -2.759574 0.239640 -0.791673 7 1 0 -3.268823 -1.867906 -0.562362 8 1 0 -1.299697 -2.392328 0.870521 9 6 0 0.180707 1.990406 0.591736 10 1 0 -2.028992 2.244009 -0.863030 11 1 0 -3.628257 0.412045 -1.423424 12 8 0 1.803830 1.066020 -0.379753 13 16 0 2.052558 -0.357580 -0.250729 14 8 0 1.781860 -1.430533 -1.150045 15 1 0 0.928695 1.969156 1.376315 16 1 0 0.150641 2.929447 0.053210 17 6 0 0.639031 -0.695513 1.546280 18 1 0 1.222202 0.021369 2.112468 19 1 0 0.838494 -1.717730 1.841672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353867 0.000000 3 C 2.457731 1.460806 0.000000 4 C 2.850187 2.498620 1.460744 0.000000 5 C 2.430009 2.823619 2.504343 1.460217 0.000000 6 C 1.448840 2.437512 2.861792 2.457747 1.353341 7 H 1.090115 2.136601 3.457939 3.939355 3.392209 8 H 2.134437 1.089630 2.183480 3.472740 3.913153 9 C 4.213903 3.761199 2.462909 1.367374 2.454916 10 H 3.433445 3.913833 3.476703 2.182624 1.090384 11 H 2.180944 3.397134 3.948613 3.457799 2.137913 12 O 4.859620 4.187158 2.993220 2.653555 3.700264 13 S 4.657244 3.750441 2.800558 3.166209 4.258154 14 O 4.424321 3.650563 3.243107 3.820399 4.584730 15 H 4.925060 4.220050 2.780511 2.169751 3.457915 16 H 4.860681 4.631917 3.451086 2.149676 2.709709 17 C 3.695918 2.460584 1.374102 2.475118 3.772961 18 H 4.604843 3.445930 2.162658 2.792130 4.230562 19 H 4.044173 2.698564 2.146861 3.464260 4.642695 6 7 8 9 10 6 C 0.000000 7 H 2.180290 0.000000 8 H 3.438224 2.491111 0.000000 9 C 3.691105 5.302620 4.634401 0.000000 10 H 2.134558 4.305278 5.003267 2.657711 0.000000 11 H 1.087862 2.463492 4.306841 4.589151 2.495552 12 O 4.655882 5.862855 4.811988 2.105424 4.038780 13 S 4.879129 5.540333 4.078604 3.118751 4.878752 14 O 4.852064 5.103534 3.808376 4.159365 5.301625 15 H 4.614621 6.008384 4.923830 1.084206 3.719963 16 H 4.051943 5.923365 5.576088 1.082918 2.461732 17 C 4.229781 4.592624 2.663549 2.887105 4.643696 18 H 4.933175 5.558182 3.705177 2.697119 4.935989 19 H 4.869486 4.761511 2.443374 3.968035 5.588673 11 12 13 14 15 11 H 0.000000 12 O 5.569964 0.000000 13 S 5.851426 1.450913 0.000000 14 O 5.721817 2.612778 1.425930 0.000000 15 H 5.570363 2.159929 3.053529 4.320680 0.000000 16 H 4.774708 2.528409 3.809752 4.808131 1.810561 17 C 5.315597 2.858208 2.311168 3.019351 2.685750 18 H 6.015157 2.764191 2.533336 3.614586 2.102842 19 H 5.928630 3.689968 2.775265 3.150046 3.717233 16 17 18 19 16 H 0.000000 17 C 3.950711 0.000000 18 H 3.720982 1.083779 0.000000 19 H 5.026728 1.082575 1.801396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509307 -1.176321 -0.225168 2 6 0 -1.419338 -1.401989 0.545545 3 6 0 -0.483547 -0.331528 0.880754 4 6 0 -0.763503 1.001287 0.352551 5 6 0 -1.938424 1.169871 -0.497964 6 6 0 -2.777572 0.141812 -0.763402 7 1 0 -3.211365 -1.974294 -0.467455 8 1 0 -1.202437 -2.392268 0.945038 9 6 0 0.123995 2.027895 0.520286 10 1 0 -2.116526 2.166661 -0.902470 11 1 0 -3.661812 0.267324 -1.384538 12 8 0 1.761370 1.131312 -0.453343 13 16 0 2.060224 -0.279009 -0.289544 14 8 0 1.811327 -1.385216 -1.154201 15 1 0 0.885009 2.053653 1.292100 16 1 0 0.053352 2.949925 -0.043256 17 6 0 0.688535 -0.613381 1.540254 18 1 0 1.256289 0.138176 2.076347 19 1 0 0.927294 -1.619677 1.860148 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584628 0.8139086 0.6903090 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2471044368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.018872 -0.004735 -0.011614 Ang= 2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538110029999E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160206 0.000226617 -0.000176392 2 6 0.000268258 0.000151559 0.000234554 3 6 -0.001331887 0.000389012 -0.000313109 4 6 -0.001053199 -0.001234168 -0.000260036 5 6 0.000281600 0.000118130 0.000328954 6 6 -0.000116909 -0.000322816 0.000008263 7 1 0.000004266 -0.000004777 0.000000194 8 1 0.000003725 -0.000007539 -0.000016406 9 6 0.001417194 0.000243574 -0.000475539 10 1 -0.000003587 -0.000004357 0.000000427 11 1 0.000013480 -0.000000647 -0.000003136 12 8 -0.000134703 0.001268479 -0.000189491 13 16 0.000820576 -0.000750304 -0.000346075 14 8 -0.000061647 -0.000200569 -0.000252924 15 1 -0.000053113 0.000004659 0.000291319 16 1 -0.000264119 0.000402684 0.000164820 17 6 0.000876872 -0.000188681 0.000038419 18 1 -0.000242015 0.000107467 0.000509191 19 1 -0.000264586 -0.000198325 0.000456969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417194 RMS 0.000468720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002690299 RMS 0.000600291 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08072 0.00673 0.00822 0.00890 0.01106 Eigenvalues --- 0.01654 0.01678 0.01963 0.02272 0.02308 Eigenvalues --- 0.02620 0.02664 0.02863 0.03040 0.03269 Eigenvalues --- 0.03674 0.06316 0.07536 0.07851 0.08519 Eigenvalues --- 0.09376 0.10298 0.10781 0.10943 0.11158 Eigenvalues --- 0.11246 0.13671 0.14828 0.14971 0.16482 Eigenvalues --- 0.18925 0.20679 0.24336 0.26263 0.26342 Eigenvalues --- 0.26805 0.27161 0.27484 0.27947 0.28064 Eigenvalues --- 0.29247 0.40432 0.41285 0.42861 0.45783 Eigenvalues --- 0.48835 0.56792 0.63926 0.66799 0.70505 Eigenvalues --- 0.79904 Eigenvectors required to have negative eigenvalues: R13 D26 D19 D29 D17 1 -0.67076 -0.28887 0.27492 -0.23885 0.20547 R16 R17 R7 A26 R9 1 0.19606 -0.16515 0.15477 -0.13097 0.12992 RFO step: Lambda0=1.068519949D-05 Lambda=-8.05953456D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00728642 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55844 0.00010 0.00000 0.00045 0.00045 2.55889 R2 2.73791 -0.00033 0.00000 -0.00058 -0.00058 2.73733 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76052 -0.00020 0.00000 -0.00064 -0.00064 2.75988 R5 2.05910 0.00000 0.00000 -0.00009 -0.00009 2.05901 R6 2.76041 0.00000 0.00000 -0.00134 -0.00134 2.75906 R7 2.59668 0.00087 0.00000 0.00070 0.00070 2.59737 R8 2.75941 -0.00021 0.00000 -0.00147 -0.00147 2.75794 R9 2.58396 0.00174 0.00000 0.00278 0.00278 2.58674 R10 2.55744 0.00014 0.00000 0.00065 0.00065 2.55809 R11 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06049 R12 2.05576 -0.00001 0.00000 -0.00011 -0.00011 2.05565 R13 3.97867 0.00058 0.00000 -0.01344 -0.01345 3.96523 R14 2.04885 0.00019 0.00000 0.00091 0.00090 2.04976 R15 2.04642 0.00027 0.00000 0.00071 0.00071 2.04712 R16 2.74183 0.00101 0.00000 0.00259 0.00259 2.74441 R17 4.08167 0.00011 0.00000 -0.00009 -0.00008 4.08159 R18 2.69462 0.00032 0.00000 -0.00008 -0.00008 2.69454 R19 2.04805 0.00021 0.00000 -0.00013 -0.00013 2.04792 R20 2.04577 0.00026 0.00000 0.00028 0.00028 2.04605 A1 2.10853 -0.00006 0.00000 0.00012 0.00012 2.10865 A2 2.12116 0.00003 0.00000 -0.00028 -0.00027 2.12089 A3 2.05348 0.00004 0.00000 0.00016 0.00016 2.05364 A4 2.12259 0.00010 0.00000 -0.00039 -0.00039 2.12220 A5 2.11818 -0.00006 0.00000 -0.00003 -0.00003 2.11815 A6 2.04241 -0.00004 0.00000 0.00042 0.00043 2.04284 A7 2.05202 0.00000 0.00000 0.00006 0.00005 2.05207 A8 2.10162 -0.00036 0.00000 0.00096 0.00096 2.10258 A9 2.12255 0.00040 0.00000 -0.00088 -0.00088 2.12167 A10 2.06027 -0.00012 0.00000 0.00089 0.00089 2.06116 A11 2.11330 0.00102 0.00000 -0.00131 -0.00132 2.11199 A12 2.10251 -0.00086 0.00000 0.00088 0.00088 2.10339 A13 2.12404 0.00016 0.00000 -0.00045 -0.00045 2.12358 A14 2.04097 -0.00007 0.00000 0.00061 0.00061 2.04158 A15 2.11812 -0.00008 0.00000 -0.00015 -0.00015 2.11797 A16 2.09837 -0.00007 0.00000 -0.00015 -0.00015 2.09822 A17 2.05735 0.00004 0.00000 0.00031 0.00031 2.05766 A18 2.12744 0.00003 0.00000 -0.00016 -0.00016 2.12728 A19 1.69947 0.00269 0.00000 0.00627 0.00628 1.70575 A20 2.16607 -0.00035 0.00000 -0.00264 -0.00268 2.16340 A21 2.13302 -0.00014 0.00000 0.00046 0.00043 2.13345 A22 1.74433 -0.00175 0.00000 0.00060 0.00060 1.74493 A23 1.97797 0.00037 0.00000 0.00058 0.00055 1.97852 A24 2.11989 0.00158 0.00000 -0.00198 -0.00199 2.11790 A25 1.99042 0.00103 0.00000 -0.00472 -0.00471 1.98571 A26 2.27794 -0.00016 0.00000 -0.00136 -0.00136 2.27658 A27 2.14363 -0.00018 0.00000 -0.00075 -0.00076 2.14286 A28 2.11836 -0.00016 0.00000 -0.00088 -0.00089 2.11747 A29 1.96372 0.00005 0.00000 -0.00078 -0.00079 1.96293 D1 0.01478 -0.00014 0.00000 -0.00005 -0.00005 0.01473 D2 -3.12855 -0.00025 0.00000 0.00026 0.00026 -3.12830 D3 -3.13233 0.00002 0.00000 0.00005 0.00005 -3.13228 D4 0.00752 -0.00009 0.00000 0.00035 0.00035 0.00788 D5 -0.00268 0.00011 0.00000 0.00091 0.00091 -0.00178 D6 3.13158 0.00013 0.00000 0.00084 0.00084 3.13242 D7 -3.13897 -0.00004 0.00000 0.00081 0.00081 -3.13815 D8 -0.00470 -0.00002 0.00000 0.00075 0.00075 -0.00395 D9 -0.00064 -0.00008 0.00000 -0.00191 -0.00191 -0.00255 D10 -3.01742 -0.00051 0.00000 -0.00309 -0.00309 -3.02051 D11 -3.14057 0.00002 0.00000 -0.00220 -0.00220 3.14042 D12 0.12584 -0.00041 0.00000 -0.00338 -0.00338 0.12246 D13 -0.02417 0.00032 0.00000 0.00295 0.00296 -0.02122 D14 -3.03859 0.00000 0.00000 -0.00120 -0.00119 -3.03979 D15 2.99101 0.00070 0.00000 0.00429 0.00429 2.99531 D16 -0.02340 0.00038 0.00000 0.00014 0.00014 -0.02326 D17 -2.80003 0.00067 0.00000 0.00286 0.00285 -2.79718 D18 -0.04310 -0.00023 0.00000 -0.00511 -0.00510 -0.04821 D19 0.47151 0.00025 0.00000 0.00155 0.00155 0.47306 D20 -3.05475 -0.00064 0.00000 -0.00641 -0.00641 -3.06116 D21 0.03699 -0.00036 0.00000 -0.00224 -0.00224 0.03475 D22 -3.11588 -0.00023 0.00000 -0.00175 -0.00175 -3.11763 D23 3.05223 0.00010 0.00000 0.00172 0.00172 3.05395 D24 -0.10064 0.00023 0.00000 0.00221 0.00221 -0.09843 D25 1.03086 0.00161 0.00000 0.00828 0.00827 1.03913 D26 -0.37527 0.00010 0.00000 -0.00285 -0.00284 -0.37811 D27 2.89306 0.00129 0.00000 0.01354 0.01354 2.90660 D28 -1.98050 0.00122 0.00000 0.00404 0.00403 -1.97647 D29 2.89656 -0.00028 0.00000 -0.00710 -0.00709 2.88947 D30 -0.11830 0.00091 0.00000 0.00929 0.00929 -0.10901 D31 -0.02375 0.00015 0.00000 0.00030 0.00030 -0.02345 D32 3.12547 0.00013 0.00000 0.00037 0.00037 3.12584 D33 3.12962 0.00001 0.00000 -0.00022 -0.00021 3.12940 D34 -0.00435 -0.00001 0.00000 -0.00015 -0.00015 -0.00450 D35 -0.69596 0.00016 0.00000 -0.00224 -0.00225 -0.69820 D36 -2.87130 -0.00003 0.00000 -0.00479 -0.00479 -2.87609 D37 1.78203 -0.00010 0.00000 -0.00060 -0.00059 1.78143 D38 2.34579 0.00015 0.00000 -0.00129 -0.00129 2.34450 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.023488 0.001800 NO RMS Displacement 0.007271 0.001200 NO Predicted change in Energy=-3.498008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547733 -1.101427 -0.284296 2 6 0 -1.479623 -1.385924 0.497885 3 6 0 -0.513080 -0.358509 0.876266 4 6 0 -0.735689 0.995427 0.377267 5 6 0 -1.889183 1.228860 -0.485819 6 6 0 -2.760173 0.238691 -0.791441 7 1 0 -3.273101 -1.867428 -0.558938 8 1 0 -1.304569 -2.393410 0.874068 9 6 0 0.185808 1.985306 0.588739 10 1 0 -2.025047 2.241472 -0.866668 11 1 0 -3.628964 0.412208 -1.422637 12 8 0 1.806266 1.075294 -0.385369 13 16 0 2.060102 -0.349110 -0.259825 14 8 0 1.790388 -1.419682 -1.162201 15 1 0 0.929427 1.962179 1.378065 16 1 0 0.152918 2.928591 0.057089 17 6 0 0.635924 -0.696975 1.550359 18 1 0 1.217189 0.021369 2.116525 19 1 0 0.830294 -1.717882 1.854101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457366 1.460466 0.000000 4 C 2.849204 2.497763 1.460034 0.000000 5 C 2.429925 2.823563 2.503733 1.459437 0.000000 6 C 1.448531 2.437528 2.861350 2.457043 1.353685 7 H 1.090112 2.136652 3.457508 3.938385 3.392281 8 H 2.134593 1.089581 2.183410 3.471981 3.913043 9 C 4.214541 3.761264 2.462638 1.368845 2.456109 10 H 3.433269 3.913758 3.476172 2.182303 1.090362 11 H 2.180818 3.397256 3.948125 3.456998 2.138080 12 O 4.868844 4.199381 3.004477 2.655095 3.700002 13 S 4.668910 3.765469 2.812838 3.167035 4.258863 14 O 4.437488 3.667423 3.253828 3.818871 4.583831 15 H 4.923390 4.217586 2.778169 2.169981 3.457800 16 H 4.863240 4.634062 3.452482 2.151571 2.711828 17 C 3.696649 2.461278 1.374470 2.474205 3.772403 18 H 4.604265 3.445761 2.162494 2.790617 4.228449 19 H 4.045223 2.699117 2.146790 3.463436 4.642636 6 7 8 9 10 6 C 0.000000 7 H 2.180112 0.000000 8 H 3.438119 2.491040 0.000000 9 C 3.692474 5.303279 4.634198 0.000000 10 H 2.134761 4.305276 5.003138 2.659269 0.000000 11 H 1.087802 2.463606 4.306873 4.590507 2.495568 12 O 4.660168 5.872793 4.826529 2.098307 4.033681 13 S 4.884995 5.553180 4.097058 3.111677 4.875225 14 O 4.857496 5.118918 3.830573 4.151435 5.296124 15 H 4.614143 6.006588 4.920966 1.084684 3.720987 16 H 4.054832 5.926119 5.578120 1.083291 2.463532 17 C 4.230008 4.593426 2.664727 2.884779 4.642980 18 H 4.931826 5.557730 3.705958 2.693497 4.933599 19 H 4.870167 4.762664 2.444267 3.966120 5.588564 11 12 13 14 15 11 H 0.000000 12 O 5.572911 0.000000 13 S 5.856382 1.452281 0.000000 14 O 5.726519 2.613164 1.425887 0.000000 15 H 5.570033 2.159887 3.050109 4.316386 0.000000 16 H 4.777489 2.522704 3.805405 4.803691 1.811600 17 C 5.315850 2.873618 2.329391 3.035305 2.680845 18 H 6.013620 2.777993 2.548489 3.627014 2.096396 19 H 5.929526 3.710739 2.802615 3.179431 3.712047 16 17 18 19 16 H 0.000000 17 C 3.950681 0.000000 18 H 3.718318 1.083712 0.000000 19 H 5.027704 1.082723 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518708 -1.166274 -0.233013 2 6 0 -1.432553 -1.400894 0.540826 3 6 0 -0.491515 -0.337191 0.881329 4 6 0 -0.760090 0.997339 0.353508 5 6 0 -1.931158 1.176518 -0.498813 6 6 0 -2.776822 0.154546 -0.768789 7 1 0 -3.224959 -1.959286 -0.479350 8 1 0 -1.223236 -2.393551 0.938323 9 6 0 0.134826 2.018211 0.528678 10 1 0 -2.101515 2.175317 -0.901638 11 1 0 -3.658534 0.287655 -1.391830 12 8 0 1.768200 1.132144 -0.445932 13 16 0 2.065130 -0.280901 -0.290188 14 8 0 1.814931 -1.380244 -1.163114 15 1 0 0.889121 2.035582 1.307957 16 1 0 0.067429 2.947070 -0.024675 17 6 0 0.675645 -0.626012 1.547279 18 1 0 1.243094 0.122243 2.088157 19 1 0 0.903707 -1.633268 1.872414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6571806 0.8105541 0.6892909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0646111714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002532 0.001059 0.001614 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540637209338E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015331 -0.000016717 0.000016685 2 6 -0.000023390 -0.000022704 -0.000029687 3 6 0.000213743 -0.000042446 -0.000011537 4 6 0.000012369 0.000163349 0.000053435 5 6 -0.000014252 -0.000020263 -0.000019896 6 6 0.000009986 0.000025073 -0.000001286 7 1 -0.000000184 -0.000000062 0.000000415 8 1 -0.000001248 0.000002058 0.000003173 9 6 0.000072332 -0.000049868 -0.000034264 10 1 -0.000001104 -0.000000391 -0.000000893 11 1 -0.000000678 0.000001084 0.000000990 12 8 -0.000073665 -0.000148199 0.000123778 13 16 -0.000214871 0.000019815 0.000205689 14 8 0.000002619 0.000031762 0.000057165 15 1 -0.000026229 0.000009810 -0.000019978 16 1 -0.000042981 -0.000030509 -0.000024220 17 6 -0.000076025 0.000071836 -0.000091722 18 1 0.000060811 -0.000047331 -0.000106920 19 1 0.000087436 0.000053701 -0.000120929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214871 RMS 0.000071695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000936461 RMS 0.000206630 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09790 0.00563 0.00819 0.00867 0.01107 Eigenvalues --- 0.01529 0.01686 0.01905 0.02250 0.02281 Eigenvalues --- 0.02480 0.02688 0.02859 0.03038 0.03208 Eigenvalues --- 0.03604 0.06281 0.07732 0.07924 0.08523 Eigenvalues --- 0.09471 0.10298 0.10782 0.10943 0.11158 Eigenvalues --- 0.11246 0.13670 0.14830 0.15000 0.16486 Eigenvalues --- 0.19018 0.22330 0.24719 0.26263 0.26345 Eigenvalues --- 0.26815 0.27162 0.27494 0.27997 0.28067 Eigenvalues --- 0.29316 0.40479 0.41437 0.43063 0.45782 Eigenvalues --- 0.49283 0.57855 0.63926 0.66798 0.70565 Eigenvalues --- 0.81811 Eigenvectors required to have negative eigenvalues: R13 D26 D29 D19 R16 1 -0.67674 -0.26903 -0.25284 0.25002 0.19578 D17 A25 R7 R17 A22 1 0.18750 -0.15853 0.14944 -0.14699 0.14607 RFO step: Lambda0=4.571283566D-06 Lambda=-8.20515807D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215497 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00000 0.00000 -0.00013 -0.00013 2.55876 R2 2.73733 0.00005 0.00000 0.00016 0.00016 2.73749 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75988 0.00001 0.00000 0.00019 0.00019 2.76007 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75906 -0.00013 0.00000 0.00046 0.00046 2.75952 R7 2.59737 -0.00012 0.00000 -0.00025 -0.00025 2.59712 R8 2.75794 -0.00001 0.00000 0.00037 0.00037 2.75830 R9 2.58674 -0.00026 0.00000 -0.00065 -0.00065 2.58609 R10 2.55809 0.00000 0.00000 -0.00017 -0.00017 2.55792 R11 2.06049 0.00000 0.00000 0.00002 0.00002 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05567 R13 3.96523 -0.00028 0.00000 0.00708 0.00708 3.97231 R14 2.04976 -0.00003 0.00000 -0.00025 -0.00025 2.04950 R15 2.04712 -0.00001 0.00000 -0.00004 -0.00004 2.04709 R16 2.74441 -0.00006 0.00000 -0.00075 -0.00075 2.74366 R17 4.08159 -0.00007 0.00000 0.00013 0.00013 4.08172 R18 2.69454 -0.00006 0.00000 0.00000 0.00000 2.69454 R19 2.04792 -0.00005 0.00000 0.00004 0.00004 2.04796 R20 2.04605 -0.00007 0.00000 -0.00002 -0.00002 2.04603 A1 2.10865 0.00001 0.00000 -0.00004 -0.00004 2.10861 A2 2.12089 0.00000 0.00000 0.00007 0.00007 2.12095 A3 2.05364 0.00000 0.00000 -0.00003 -0.00003 2.05361 A4 2.12220 -0.00005 0.00000 0.00012 0.00012 2.12232 A5 2.11815 0.00003 0.00000 -0.00001 -0.00001 2.11814 A6 2.04284 0.00002 0.00000 -0.00011 -0.00011 2.04272 A7 2.05207 0.00003 0.00000 -0.00002 -0.00002 2.05205 A8 2.10258 0.00015 0.00000 -0.00033 -0.00033 2.10225 A9 2.12167 -0.00020 0.00000 0.00037 0.00037 2.12204 A10 2.06116 0.00006 0.00000 -0.00027 -0.00027 2.06089 A11 2.11199 -0.00042 0.00000 0.00043 0.00043 2.11242 A12 2.10339 0.00035 0.00000 -0.00024 -0.00024 2.10315 A13 2.12358 -0.00006 0.00000 0.00017 0.00017 2.12376 A14 2.04158 0.00003 0.00000 -0.00016 -0.00016 2.04142 A15 2.11797 0.00003 0.00000 -0.00001 -0.00001 2.11795 A16 2.09822 0.00001 0.00000 0.00004 0.00004 2.09826 A17 2.05766 0.00000 0.00000 -0.00007 -0.00007 2.05759 A18 2.12728 0.00000 0.00000 0.00003 0.00003 2.12732 A19 1.70575 -0.00094 0.00000 -0.00138 -0.00138 1.70437 A20 2.16340 0.00012 0.00000 0.00073 0.00073 2.16412 A21 2.13345 0.00000 0.00000 -0.00042 -0.00042 2.13302 A22 1.74493 0.00075 0.00000 0.00201 0.00201 1.74694 A23 1.97852 -0.00009 0.00000 0.00005 0.00005 1.97856 A24 2.11790 -0.00057 0.00000 0.00051 0.00051 2.11840 A25 1.98571 -0.00040 0.00000 0.00150 0.00150 1.98722 A26 2.27658 0.00005 0.00000 0.00046 0.00046 2.27704 A27 2.14286 0.00006 0.00000 0.00026 0.00026 2.14312 A28 2.11747 0.00005 0.00000 0.00032 0.00032 2.11779 A29 1.96293 -0.00004 0.00000 0.00007 0.00007 1.96300 D1 0.01473 0.00005 0.00000 -0.00008 -0.00008 0.01465 D2 -3.12830 0.00009 0.00000 -0.00021 -0.00021 -3.12851 D3 -3.13228 -0.00001 0.00000 -0.00002 -0.00002 -3.13230 D4 0.00788 0.00003 0.00000 -0.00015 -0.00015 0.00773 D5 -0.00178 -0.00004 0.00000 -0.00001 -0.00001 -0.00179 D6 3.13242 -0.00005 0.00000 0.00003 0.00003 3.13245 D7 -3.13815 0.00002 0.00000 -0.00007 -0.00007 -3.13822 D8 -0.00395 0.00001 0.00000 -0.00004 -0.00004 -0.00399 D9 -0.00255 0.00003 0.00000 0.00005 0.00005 -0.00250 D10 -3.02051 0.00019 0.00000 -0.00015 -0.00015 -3.02066 D11 3.14042 -0.00001 0.00000 0.00018 0.00018 3.14059 D12 0.12246 0.00015 0.00000 -0.00002 -0.00002 0.12244 D13 -0.02122 -0.00011 0.00000 0.00006 0.00006 -0.02116 D14 -3.03979 0.00000 0.00000 0.00080 0.00080 -3.03899 D15 2.99531 -0.00026 0.00000 0.00021 0.00021 2.99552 D16 -0.02326 -0.00014 0.00000 0.00094 0.00094 -0.02232 D17 -2.79718 -0.00018 0.00000 -0.00094 -0.00094 -2.79811 D18 -0.04821 0.00005 0.00000 0.00112 0.00112 -0.04709 D19 0.47306 -0.00002 0.00000 -0.00111 -0.00111 0.47195 D20 -3.06116 0.00020 0.00000 0.00094 0.00094 -3.06022 D21 0.03475 0.00013 0.00000 -0.00015 -0.00015 0.03460 D22 -3.11763 0.00008 0.00000 -0.00013 -0.00014 -3.11777 D23 3.05395 -0.00004 0.00000 -0.00083 -0.00083 3.05312 D24 -0.09843 -0.00009 0.00000 -0.00081 -0.00081 -0.09925 D25 1.03913 -0.00064 0.00000 -0.00301 -0.00301 1.03612 D26 -0.37811 -0.00014 0.00000 0.00156 0.00156 -0.37655 D27 2.90660 -0.00038 0.00000 -0.00164 -0.00164 2.90495 D28 -1.97647 -0.00050 0.00000 -0.00226 -0.00226 -1.97873 D29 2.88947 0.00000 0.00000 0.00231 0.00231 2.89178 D30 -0.10901 -0.00024 0.00000 -0.00089 -0.00089 -0.10990 D31 -0.02345 -0.00005 0.00000 0.00012 0.00012 -0.02333 D32 3.12584 -0.00004 0.00000 0.00009 0.00009 3.12593 D33 3.12940 -0.00001 0.00000 0.00011 0.00011 3.12951 D34 -0.00450 0.00000 0.00000 0.00007 0.00007 -0.00443 D35 -0.69820 -0.00008 0.00000 0.00112 0.00112 -0.69709 D36 -2.87609 0.00000 0.00000 0.00141 0.00141 -2.87467 D37 1.78143 0.00002 0.00000 -0.00020 -0.00020 1.78123 D38 2.34450 -0.00006 0.00000 -0.00013 -0.00013 2.34437 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.007461 0.001800 NO RMS Displacement 0.002157 0.001200 NO Predicted change in Energy=-1.816807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547042 -1.101308 -0.285074 2 6 0 -1.478673 -1.385582 0.496717 3 6 0 -0.512678 -0.357790 0.875851 4 6 0 -0.736301 0.996638 0.377927 5 6 0 -1.890374 1.229686 -0.484816 6 6 0 -2.760560 0.239145 -0.791122 7 1 0 -3.271910 -1.867595 -0.560240 8 1 0 -1.302899 -2.393212 0.872229 9 6 0 0.184415 1.986867 0.588941 10 1 0 -2.027141 2.242526 -0.864764 11 1 0 -3.629593 0.412459 -1.422064 12 8 0 1.807534 1.071958 -0.384229 13 16 0 2.059757 -0.352215 -0.257426 14 8 0 1.789921 -1.423630 -1.158768 15 1 0 0.929913 1.963958 1.376316 16 1 0 0.150774 2.929661 0.056507 17 6 0 0.636294 -0.696454 1.549630 18 1 0 1.217968 0.021567 2.115825 19 1 0 0.831746 -1.717628 1.851731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354039 0.000000 3 C 2.457479 1.460564 0.000000 4 C 2.849515 2.498039 1.460277 0.000000 5 C 2.429947 2.823567 2.503905 1.459631 0.000000 6 C 1.448616 2.437519 2.861486 2.457254 1.353594 7 H 1.090112 2.136631 3.457634 3.938693 3.392268 8 H 2.134539 1.089598 2.183439 3.472240 3.913066 9 C 4.214450 3.761353 2.462858 1.368502 2.455815 10 H 3.433302 3.913772 3.476346 2.182381 1.090372 11 H 2.180861 3.397224 3.948272 3.457220 2.138031 12 O 4.867777 4.196990 3.002559 2.656624 3.702637 13 S 4.667387 3.762588 2.811009 3.168756 4.261180 14 O 4.435819 3.664122 3.252331 3.821116 4.586815 15 H 4.923951 4.218341 2.778857 2.169967 3.457888 16 H 4.862469 4.633595 3.452365 2.150997 2.710947 17 C 3.696441 2.461018 1.374339 2.474563 3.772670 18 H 4.604397 3.445788 2.162541 2.791096 4.229028 19 H 4.044996 2.698954 2.146853 3.463829 4.642849 6 7 8 9 10 6 C 0.000000 7 H 2.180170 0.000000 8 H 3.438141 2.491033 0.000000 9 C 3.692151 5.303176 4.634376 0.000000 10 H 2.134680 4.305262 5.003173 2.658872 0.000000 11 H 1.087816 2.463600 4.306864 4.590159 2.495512 12 O 4.661182 5.871346 4.822953 2.102054 4.038054 13 S 4.885692 5.551103 4.092584 3.115212 4.878963 14 O 4.858689 5.116393 3.824994 4.154952 5.300670 15 H 4.614364 6.007193 4.921837 1.084551 3.720781 16 H 4.053790 5.925269 5.577772 1.083272 2.462562 17 C 4.230021 4.593167 2.664269 2.885711 4.643360 18 H 4.932176 5.557811 3.705734 2.694811 4.934298 19 H 4.870143 4.762361 2.443879 3.966983 5.588864 11 12 13 14 15 11 H 0.000000 12 O 5.574441 0.000000 13 S 5.857457 1.451883 0.000000 14 O 5.728148 2.613078 1.425889 0.000000 15 H 5.570204 2.159954 3.051281 4.317640 0.000000 16 H 4.776364 2.527877 3.809656 4.807790 1.811501 17 C 5.315867 2.870347 2.325983 3.032336 2.682171 18 H 6.014009 2.775099 2.545710 3.624732 2.098268 19 H 5.929464 3.705870 2.796589 3.172955 3.713453 16 17 18 19 16 H 0.000000 17 C 3.951437 0.000000 18 H 3.719771 1.083733 0.000000 19 H 5.028305 1.082711 1.801032 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516159 -1.170016 -0.231254 2 6 0 -1.428800 -1.401566 0.541699 3 6 0 -0.489899 -0.335435 0.880928 4 6 0 -0.762164 0.998449 0.352692 5 6 0 -1.934714 1.174139 -0.498649 6 6 0 -2.778005 0.150008 -0.767410 7 1 0 -3.220720 -1.964839 -0.476604 8 1 0 -1.216773 -2.393496 0.939622 9 6 0 0.130320 2.021395 0.525470 10 1 0 -2.107978 2.172355 -0.901707 11 1 0 -3.660625 0.280607 -1.389720 12 8 0 1.767341 1.132119 -0.448175 13 16 0 2.065214 -0.280001 -0.289583 14 8 0 1.816200 -1.381696 -1.159881 15 1 0 0.886988 2.041276 1.302200 16 1 0 0.060180 2.948902 -0.029768 17 6 0 0.678205 -0.621611 1.546094 18 1 0 1.245172 0.127995 2.085646 19 1 0 0.909301 -1.628336 1.870687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574314 0.8108250 0.6890395 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0699483110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000843 -0.000162 -0.000630 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823274770E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003506 0.000005776 -0.000001014 2 6 0.000004250 -0.000000696 0.000001762 3 6 0.000003272 0.000004058 -0.000007138 4 6 -0.000033659 -0.000014471 -0.000000445 5 6 0.000007617 0.000002961 0.000011561 6 6 -0.000002282 -0.000008180 -0.000000453 7 1 0.000000513 -0.000000242 -0.000000363 8 1 0.000001707 -0.000000378 -0.000002951 9 6 0.000096188 -0.000021596 -0.000051829 10 1 -0.000000316 -0.000000454 -0.000000456 11 1 0.000000075 0.000000386 0.000000847 12 8 -0.000024876 0.000039712 0.000014941 13 16 -0.000025316 -0.000040759 0.000039465 14 8 -0.000001178 0.000004426 0.000007378 15 1 -0.000011512 -0.000002411 0.000010494 16 1 -0.000030749 0.000015652 0.000014214 17 6 0.000015917 0.000015582 -0.000021287 18 1 0.000000671 -0.000007314 -0.000007946 19 1 0.000003182 0.000007945 -0.000006781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096188 RMS 0.000020244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000113827 RMS 0.000028247 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07868 0.00214 0.00819 0.00861 0.01102 Eigenvalues --- 0.01249 0.01709 0.01857 0.02224 0.02279 Eigenvalues --- 0.02432 0.02686 0.02770 0.03040 0.03114 Eigenvalues --- 0.03587 0.06222 0.07742 0.07882 0.08519 Eigenvalues --- 0.09470 0.10296 0.10781 0.10943 0.11158 Eigenvalues --- 0.11246 0.13673 0.14829 0.14988 0.16485 Eigenvalues --- 0.19016 0.21884 0.24558 0.26263 0.26343 Eigenvalues --- 0.26808 0.27156 0.27492 0.27984 0.28065 Eigenvalues --- 0.29242 0.40466 0.41439 0.43014 0.45772 Eigenvalues --- 0.49291 0.57841 0.63926 0.66790 0.70563 Eigenvalues --- 0.81805 Eigenvectors required to have negative eigenvalues: R13 D19 D29 D26 D17 1 -0.61214 0.29120 -0.24657 -0.24604 0.22812 R16 A22 A25 D18 R7 1 0.19660 0.18566 -0.16805 -0.16706 0.15413 RFO step: Lambda0=2.513913093D-07 Lambda=-4.16704950D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205821 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00006 -0.00006 2.55870 R2 2.73749 0.00000 0.00000 0.00010 0.00010 2.73758 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76007 0.00000 0.00000 0.00008 0.00008 2.76015 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05906 R6 2.75952 -0.00003 0.00000 0.00025 0.00025 2.75977 R7 2.59712 -0.00001 0.00000 -0.00022 -0.00022 2.59691 R8 2.75830 -0.00001 0.00000 0.00009 0.00009 2.75839 R9 2.58609 0.00000 0.00000 -0.00031 -0.00031 2.58578 R10 2.55792 0.00001 0.00000 -0.00006 -0.00006 2.55786 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 3.97231 -0.00006 0.00000 0.00379 0.00379 3.97609 R14 2.04950 0.00000 0.00000 -0.00002 -0.00001 2.04949 R15 2.04709 0.00001 0.00000 -0.00003 -0.00003 2.04706 R16 2.74366 0.00004 0.00000 -0.00024 -0.00024 2.74343 R17 4.08172 -0.00001 0.00000 -0.00032 -0.00032 4.08140 R18 2.69454 -0.00001 0.00000 -0.00002 -0.00002 2.69451 R19 2.04796 -0.00001 0.00000 -0.00001 -0.00001 2.04795 R20 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 A1 2.10861 0.00000 0.00000 0.00003 0.00003 2.10865 A2 2.12095 0.00000 0.00000 0.00000 0.00000 2.12095 A3 2.05361 0.00000 0.00000 -0.00004 -0.00003 2.05357 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05205 0.00001 0.00000 -0.00004 -0.00004 2.05201 A8 2.10225 0.00003 0.00000 0.00002 0.00002 2.10227 A9 2.12204 -0.00004 0.00000 0.00005 0.00005 2.12210 A10 2.06089 0.00001 0.00000 0.00000 0.00000 2.06089 A11 2.11242 -0.00006 0.00000 -0.00009 -0.00009 2.11233 A12 2.10315 0.00005 0.00000 0.00021 0.00021 2.10335 A13 2.12376 -0.00001 0.00000 -0.00001 -0.00001 2.12375 A14 2.04142 0.00000 0.00000 -0.00002 -0.00002 2.04141 A15 2.11795 0.00000 0.00000 0.00003 0.00003 2.11798 A16 2.09826 0.00000 0.00000 0.00004 0.00004 2.09829 A17 2.05759 0.00000 0.00000 -0.00004 -0.00004 2.05755 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 1.70437 -0.00011 0.00000 -0.00046 -0.00046 1.70391 A20 2.16412 0.00001 0.00000 0.00001 0.00001 2.16414 A21 2.13302 0.00000 0.00000 0.00004 0.00004 2.13306 A22 1.74694 0.00011 0.00000 0.00316 0.00316 1.75010 A23 1.97856 -0.00001 0.00000 -0.00017 -0.00017 1.97840 A24 2.11840 -0.00009 0.00000 -0.00077 -0.00077 2.11763 A25 1.98722 -0.00007 0.00000 -0.00126 -0.00126 1.98595 A26 2.27704 0.00000 0.00000 0.00014 0.00014 2.27717 A27 2.14312 0.00000 0.00000 0.00012 0.00012 2.14324 A28 2.11779 0.00000 0.00000 0.00014 0.00014 2.11794 A29 1.96300 0.00000 0.00000 -0.00018 -0.00018 1.96282 D1 0.01465 0.00001 0.00000 0.00038 0.00038 0.01503 D2 -3.12851 0.00001 0.00000 0.00070 0.00070 -3.12781 D3 -3.13230 0.00000 0.00000 0.00011 0.00011 -3.13219 D4 0.00773 0.00000 0.00000 0.00043 0.00043 0.00816 D5 -0.00179 0.00000 0.00000 0.00079 0.00079 -0.00100 D6 3.13245 -0.00001 0.00000 0.00069 0.00069 3.13313 D7 -3.13822 0.00000 0.00000 0.00105 0.00105 -3.13717 D8 -0.00399 0.00000 0.00000 0.00095 0.00095 -0.00304 D9 -0.00250 0.00000 0.00000 -0.00194 -0.00194 -0.00444 D10 -3.02066 0.00002 0.00000 -0.00225 -0.00225 -3.02290 D11 3.14059 0.00000 0.00000 -0.00225 -0.00225 3.13835 D12 0.12244 0.00002 0.00000 -0.00255 -0.00255 0.11988 D13 -0.02116 -0.00001 0.00000 0.00233 0.00233 -0.01882 D14 -3.03899 0.00000 0.00000 0.00126 0.00126 -3.03773 D15 2.99552 -0.00003 0.00000 0.00264 0.00264 2.99816 D16 -0.02232 -0.00002 0.00000 0.00157 0.00157 -0.02075 D17 -2.79811 -0.00001 0.00000 -0.00106 -0.00106 -2.79917 D18 -0.04709 0.00000 0.00000 -0.00082 -0.00082 -0.04791 D19 0.47195 0.00000 0.00000 -0.00137 -0.00137 0.47057 D20 -3.06022 0.00001 0.00000 -0.00113 -0.00113 -3.06135 D21 0.03460 0.00001 0.00000 -0.00128 -0.00128 0.03332 D22 -3.11777 0.00001 0.00000 -0.00117 -0.00117 -3.11893 D23 3.05312 -0.00001 0.00000 -0.00024 -0.00024 3.05288 D24 -0.09925 -0.00001 0.00000 -0.00013 -0.00013 -0.09937 D25 1.03612 -0.00008 0.00000 -0.00062 -0.00062 1.03550 D26 -0.37655 -0.00003 0.00000 0.00191 0.00191 -0.37464 D27 2.90495 -0.00002 0.00000 0.00295 0.00295 2.90790 D28 -1.97873 -0.00007 0.00000 -0.00171 -0.00171 -1.98044 D29 2.89178 -0.00002 0.00000 0.00083 0.00083 2.89262 D30 -0.10990 -0.00001 0.00000 0.00186 0.00186 -0.10803 D31 -0.02333 -0.00001 0.00000 -0.00031 -0.00031 -0.02363 D32 3.12593 0.00000 0.00000 -0.00020 -0.00020 3.12573 D33 3.12951 0.00000 0.00000 -0.00042 -0.00042 3.12908 D34 -0.00443 0.00000 0.00000 -0.00032 -0.00032 -0.00474 D35 -0.69709 -0.00001 0.00000 -0.00152 -0.00152 -0.69861 D36 -2.87467 0.00000 0.00000 -0.00233 -0.00233 -2.87701 D37 1.78123 0.00000 0.00000 0.00139 0.00139 1.78262 D38 2.34437 -0.00001 0.00000 0.00073 0.00073 2.34510 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006786 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-8.265096D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546647 -1.101229 -0.285827 2 6 0 -1.477624 -1.385644 0.494965 3 6 0 -0.512384 -0.357469 0.875149 4 6 0 -0.736260 0.997069 0.377254 5 6 0 -1.891438 1.230349 -0.484026 6 6 0 -2.761502 0.239703 -0.790183 7 1 0 -3.270983 -1.867776 -0.561679 8 1 0 -1.300530 -2.393734 0.868638 9 6 0 0.184440 1.987143 0.588001 10 1 0 -2.029000 2.243431 -0.863038 11 1 0 -3.631425 0.413199 -1.419855 12 8 0 1.808576 1.070030 -0.385728 13 16 0 2.060236 -0.353858 -0.256058 14 8 0 1.790846 -1.427001 -1.155454 15 1 0 0.931276 1.963400 1.374072 16 1 0 0.149139 2.931000 0.057591 17 6 0 0.635907 -0.695663 1.550089 18 1 0 1.217309 0.022683 2.116144 19 1 0 0.831216 -1.716584 1.853115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354008 0.000000 3 C 2.457493 1.460606 0.000000 4 C 2.849567 2.498159 1.460409 0.000000 5 C 2.429988 2.823666 2.504060 1.459678 0.000000 6 C 1.448667 2.437560 2.861552 2.457259 1.353560 7 H 1.090115 2.136605 3.457654 3.938750 3.392278 8 H 2.134517 1.089605 2.183481 3.472378 3.913164 9 C 4.214315 3.761224 2.462768 1.368338 2.455861 10 H 3.433349 3.913869 3.476507 2.182411 1.090370 11 H 2.180884 3.397239 3.948341 3.457237 2.138005 12 O 4.867475 4.195838 3.002402 2.657753 3.704790 13 S 4.667207 3.760994 2.810341 3.169618 4.263498 14 O 4.435789 3.661760 3.251478 3.822509 4.590375 15 H 4.923734 4.218023 2.778401 2.169819 3.457978 16 H 4.862517 4.633688 3.452541 2.150861 2.710999 17 C 3.696446 2.460969 1.374223 2.474616 3.772880 18 H 4.604347 3.445906 2.162504 2.790985 4.228907 19 H 4.045206 2.699043 2.146828 3.463966 4.643220 6 7 8 9 10 6 C 0.000000 7 H 2.180195 0.000000 8 H 3.438185 2.491008 0.000000 9 C 3.692089 5.303029 4.634218 0.000000 10 H 2.134665 4.305271 5.003266 2.659044 0.000000 11 H 1.087820 2.463581 4.306872 4.590166 2.495509 12 O 4.662472 5.870568 4.820543 2.104058 4.041248 13 S 4.887409 5.550428 4.089106 3.116301 4.882231 14 O 4.861605 5.115560 3.819441 4.156508 5.305544 15 H 4.614298 6.006997 4.921487 1.084543 3.721063 16 H 4.053842 5.925283 5.577825 1.083257 2.462640 17 C 4.230150 4.593168 2.664134 2.885634 4.643617 18 H 4.932016 5.557817 3.706057 2.694651 4.934143 19 H 4.870494 4.762575 2.443782 3.966916 5.589279 11 12 13 14 15 11 H 0.000000 12 O 5.576241 0.000000 13 S 5.859847 1.451758 0.000000 14 O 5.732126 2.613036 1.425876 0.000000 15 H 5.570224 2.159782 3.049845 4.316501 0.000000 16 H 4.776488 2.532483 3.813260 4.812364 1.811383 17 C 5.316038 2.870576 2.325449 3.031287 2.681201 18 H 6.013819 2.775949 2.545516 3.624070 2.097347 19 H 5.929880 3.705788 2.795733 3.171156 3.712381 16 17 18 19 16 H 0.000000 17 C 3.951857 0.000000 18 H 3.719803 1.083729 0.000000 19 H 5.028834 1.082705 1.800917 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514756 -1.172338 -0.231061 2 6 0 -1.426227 -1.402587 0.540578 3 6 0 -0.489167 -0.334916 0.880238 4 6 0 -0.763379 0.998616 0.351753 5 6 0 -1.937510 1.172976 -0.497763 6 6 0 -2.779607 0.147718 -0.765797 7 1 0 -3.217972 -1.968286 -0.476633 8 1 0 -1.211635 -2.394631 0.936860 9 6 0 0.127993 2.022456 0.523675 10 1 0 -2.112829 2.171123 -0.900098 11 1 0 -3.663465 0.277331 -1.386562 12 8 0 1.766763 1.132574 -0.450802 13 16 0 2.065756 -0.278823 -0.289051 14 8 0 1.818217 -1.382705 -1.156973 15 1 0 0.886250 2.042585 1.298837 16 1 0 0.054949 2.950788 -0.029777 17 6 0 0.678808 -0.619106 1.546240 18 1 0 1.244828 0.131603 2.085245 19 1 0 0.911017 -1.625206 1.871957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577868 0.8107587 0.6886853 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592013596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000385 -0.000048 -0.000429 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540804538321E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003755 -0.000002236 -0.000009675 2 6 0.000003313 0.000001012 -0.000001335 3 6 -0.000017142 -0.000004735 -0.000042051 4 6 -0.000014397 -0.000010538 0.000042765 5 6 0.000004269 -0.000003374 -0.000012179 6 6 -0.000001781 0.000001384 0.000003268 7 1 -0.000002136 0.000001413 0.000002321 8 1 -0.000007962 0.000003115 0.000014892 9 6 -0.000072701 0.000062133 0.000081580 10 1 0.000000981 0.000000621 0.000001351 11 1 0.000001563 -0.000001739 -0.000003112 12 8 0.000022111 -0.000013562 0.000002747 13 16 0.000042806 0.000009331 -0.000061429 14 8 0.000005209 -0.000007659 -0.000012687 15 1 0.000013751 0.000001672 -0.000013278 16 1 0.000032594 -0.000023650 -0.000049636 17 6 -0.000014264 -0.000010092 0.000061635 18 1 -0.000002120 0.000011113 0.000006346 19 1 0.000002151 -0.000014210 -0.000011522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081580 RMS 0.000025258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000164228 RMS 0.000038880 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09386 0.00627 0.00803 0.00870 0.01097 Eigenvalues --- 0.01552 0.01716 0.01904 0.02266 0.02281 Eigenvalues --- 0.02502 0.02710 0.02908 0.03042 0.03177 Eigenvalues --- 0.03557 0.06235 0.07748 0.07920 0.08520 Eigenvalues --- 0.09474 0.10297 0.10782 0.10943 0.11158 Eigenvalues --- 0.11246 0.13675 0.14830 0.14996 0.16486 Eigenvalues --- 0.19020 0.22268 0.24680 0.26263 0.26345 Eigenvalues --- 0.26812 0.27156 0.27494 0.27997 0.28066 Eigenvalues --- 0.29276 0.40473 0.41458 0.43058 0.45772 Eigenvalues --- 0.49335 0.58017 0.63926 0.66784 0.70572 Eigenvalues --- 0.82129 Eigenvectors required to have negative eigenvalues: R13 D19 D26 D29 D17 1 -0.65171 0.28092 -0.26635 -0.24964 0.21700 R16 A25 R7 A22 D18 1 0.19787 -0.15419 0.15212 0.14039 -0.13993 RFO step: Lambda0=3.138520197D-07 Lambda=-7.30453444D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133587 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55870 0.00000 0.00000 0.00004 0.00004 2.55874 R2 2.73758 -0.00001 0.00000 -0.00006 -0.00006 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76015 0.00000 0.00000 -0.00005 -0.00005 2.76010 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75977 0.00002 0.00000 -0.00016 -0.00016 2.75961 R7 2.59691 0.00002 0.00000 0.00013 0.00013 2.59704 R8 2.75839 0.00001 0.00000 -0.00005 -0.00005 2.75834 R9 2.58578 0.00004 0.00000 0.00022 0.00022 2.58601 R10 2.55786 0.00000 0.00000 0.00004 0.00004 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 3.97609 0.00008 0.00000 -0.00224 -0.00224 3.97386 R14 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R15 2.04706 0.00000 0.00000 0.00004 0.00004 2.04710 R16 2.74343 0.00000 0.00000 0.00015 0.00015 2.74358 R17 4.08140 0.00001 0.00000 0.00009 0.00009 4.08149 R18 2.69451 0.00001 0.00000 0.00000 0.00000 2.69452 R19 2.04795 0.00001 0.00000 -0.00001 -0.00001 2.04794 R20 2.04602 0.00001 0.00000 0.00000 0.00000 2.04602 A1 2.10865 0.00000 0.00000 -0.00003 -0.00003 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05357 0.00000 0.00000 0.00002 0.00002 2.05360 A4 2.12233 0.00001 0.00000 0.00000 0.00000 2.12232 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 -0.00001 0.00000 -0.00001 -0.00001 2.04271 A7 2.05201 0.00000 0.00000 0.00004 0.00004 2.05205 A8 2.10227 -0.00002 0.00000 -0.00003 -0.00003 2.10224 A9 2.12210 0.00003 0.00000 -0.00002 -0.00002 2.12208 A10 2.06089 -0.00002 0.00000 -0.00003 -0.00003 2.06087 A11 2.11233 0.00008 0.00000 0.00011 0.00011 2.11244 A12 2.10335 -0.00007 0.00000 -0.00018 -0.00018 2.10317 A13 2.12375 0.00001 0.00000 0.00002 0.00002 2.12377 A14 2.04141 -0.00001 0.00000 0.00000 0.00000 2.04141 A15 2.11798 0.00000 0.00000 -0.00003 -0.00003 2.11795 A16 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A17 2.05755 0.00000 0.00000 0.00002 0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 1.70391 0.00016 0.00000 0.00037 0.00037 1.70429 A20 2.16414 -0.00001 0.00000 0.00002 0.00002 2.16416 A21 2.13306 -0.00001 0.00000 -0.00015 -0.00015 2.13292 A22 1.75010 -0.00016 0.00000 -0.00203 -0.00203 1.74807 A23 1.97840 0.00002 0.00000 0.00021 0.00021 1.97860 A24 2.11763 0.00014 0.00000 0.00060 0.00060 2.11822 A25 1.98595 0.00011 0.00000 0.00105 0.00105 1.98700 A26 2.27717 0.00000 0.00000 -0.00004 -0.00004 2.27713 A27 2.14324 -0.00001 0.00000 -0.00007 -0.00007 2.14317 A28 2.11794 0.00000 0.00000 -0.00009 -0.00009 2.11785 A29 1.96282 0.00001 0.00000 0.00019 0.00019 1.96301 D1 0.01503 -0.00001 0.00000 -0.00031 -0.00031 0.01472 D2 -3.12781 -0.00002 0.00000 -0.00059 -0.00059 -3.12840 D3 -3.13219 0.00000 0.00000 -0.00008 -0.00008 -3.13227 D4 0.00816 -0.00001 0.00000 -0.00036 -0.00036 0.00779 D5 -0.00100 0.00000 0.00000 -0.00055 -0.00055 -0.00154 D6 3.13313 0.00000 0.00000 -0.00046 -0.00046 3.13268 D7 -3.13717 -0.00001 0.00000 -0.00077 -0.00077 -3.13794 D8 -0.00304 -0.00001 0.00000 -0.00068 -0.00068 -0.00372 D9 -0.00444 0.00000 0.00000 0.00138 0.00138 -0.00306 D10 -3.02290 -0.00002 0.00000 0.00147 0.00147 -3.02143 D11 3.13835 0.00001 0.00000 0.00165 0.00165 3.14000 D12 0.11988 -0.00001 0.00000 0.00174 0.00174 0.12162 D13 -0.01882 0.00001 0.00000 -0.00159 -0.00159 -0.02042 D14 -3.03773 0.00001 0.00000 -0.00068 -0.00068 -3.03841 D15 2.99816 0.00003 0.00000 -0.00169 -0.00169 2.99647 D16 -0.02075 0.00003 0.00000 -0.00078 -0.00078 -0.02153 D17 -2.79917 0.00002 0.00000 0.00060 0.00060 -2.79857 D18 -0.04791 0.00002 0.00000 0.00076 0.00076 -0.04715 D19 0.47057 -0.00001 0.00000 0.00070 0.00070 0.47127 D20 -3.06135 0.00000 0.00000 0.00085 0.00085 -3.06050 D21 0.03332 -0.00001 0.00000 0.00082 0.00082 0.03414 D22 -3.11893 -0.00001 0.00000 0.00075 0.00075 -3.11818 D23 3.05288 0.00000 0.00000 -0.00007 -0.00007 3.05282 D24 -0.09937 0.00001 0.00000 -0.00013 -0.00013 -0.09950 D25 1.03550 0.00009 0.00000 0.00012 0.00012 1.03561 D26 -0.37464 0.00002 0.00000 -0.00139 -0.00139 -0.37603 D27 2.90790 0.00001 0.00000 -0.00216 -0.00216 2.90573 D28 -1.98044 0.00009 0.00000 0.00104 0.00104 -1.97940 D29 2.89262 0.00002 0.00000 -0.00047 -0.00047 2.89215 D30 -0.10803 0.00001 0.00000 -0.00124 -0.00124 -0.10928 D31 -0.02363 0.00001 0.00000 0.00027 0.00027 -0.02337 D32 3.12573 0.00001 0.00000 0.00018 0.00018 3.12590 D33 3.12908 0.00000 0.00000 0.00034 0.00034 3.12942 D34 -0.00474 0.00000 0.00000 0.00025 0.00025 -0.00449 D35 -0.69861 0.00001 0.00000 0.00129 0.00129 -0.69732 D36 -2.87701 0.00002 0.00000 0.00192 0.00192 -2.87509 D37 1.78262 0.00000 0.00000 -0.00102 -0.00102 1.78160 D38 2.34510 0.00002 0.00000 -0.00051 -0.00051 2.34459 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004561 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-2.083003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546884 -1.101287 -0.285382 2 6 0 -1.478315 -1.385598 0.496101 3 6 0 -0.512593 -0.357666 0.875623 4 6 0 -0.736348 0.996830 0.377813 5 6 0 -1.890804 1.229946 -0.484433 6 6 0 -2.760883 0.239346 -0.790799 7 1 0 -3.271554 -1.867666 -0.560812 8 1 0 -1.302126 -2.393367 0.871052 9 6 0 0.184399 1.987017 0.588594 10 1 0 -2.027901 2.242892 -0.863980 11 1 0 -3.630195 0.412719 -1.421343 12 8 0 1.808050 1.071191 -0.384596 13 16 0 2.060002 -0.352909 -0.256944 14 8 0 1.790356 -1.424847 -1.157702 15 1 0 0.930430 1.963895 1.375441 16 1 0 0.150095 2.930081 0.056664 17 6 0 0.636109 -0.696181 1.549842 18 1 0 1.217726 0.021951 2.115940 19 1 0 0.831587 -1.717300 1.852094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457487 1.460582 0.000000 4 C 2.849555 2.498094 1.460323 0.000000 5 C 2.429960 2.823591 2.503943 1.459651 0.000000 6 C 1.448633 2.437527 2.861502 2.457270 1.353582 7 H 1.090113 2.136624 3.457645 3.938734 3.392271 8 H 2.134534 1.089600 2.183452 3.472295 3.913091 9 C 4.214423 3.761344 2.462869 1.368456 2.455812 10 H 3.433315 3.913797 3.476389 2.182391 1.090372 11 H 2.180867 3.397223 3.948289 3.457239 2.138022 12 O 4.867746 4.196622 3.002527 2.657209 3.703606 13 S 4.667362 3.762075 2.810868 3.169272 4.262165 14 O 4.435907 3.663442 3.252208 3.821852 4.588262 15 H 4.923960 4.218340 2.778809 2.169936 3.457915 16 H 4.862368 4.633564 3.452410 2.150902 2.710815 17 C 3.696431 2.460986 1.374292 2.474586 3.772735 18 H 4.604378 3.445825 2.162522 2.791035 4.228966 19 H 4.045039 2.698961 2.146839 3.463874 4.642955 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438154 2.491033 0.000000 9 C 3.692122 5.303143 4.634362 0.000000 10 H 2.134669 4.305260 5.003198 2.658893 0.000000 11 H 1.087817 2.463593 4.306866 4.590140 2.495503 12 O 4.661772 5.871142 4.822137 2.102875 4.039457 13 S 4.886379 5.550884 4.091424 3.115779 4.880331 14 O 4.859828 5.116180 3.823260 4.155655 5.302609 15 H 4.614374 6.007212 4.921833 1.084539 3.720829 16 H 4.053646 5.925145 5.577749 1.083280 2.462414 17 C 4.230055 4.593154 2.664198 2.885757 4.643450 18 H 4.932111 5.557814 3.705828 2.694816 4.934227 19 H 4.870235 4.762404 2.443817 3.967020 5.588993 11 12 13 14 15 11 H 0.000000 12 O 5.575208 0.000000 13 S 5.858357 1.451839 0.000000 14 O 5.729618 2.613084 1.425877 0.000000 15 H 5.570228 2.159831 3.050934 4.317390 0.000000 16 H 4.776213 2.529624 3.811052 4.809422 1.811522 17 C 5.315914 2.870383 2.325894 3.032166 2.681985 18 H 6.013934 2.775259 2.545688 3.624619 2.098099 19 H 5.929575 3.705663 2.796177 3.172323 3.713241 16 17 18 19 16 H 0.000000 17 C 3.951654 0.000000 18 H 3.719902 1.083725 0.000000 19 H 5.028534 1.082706 1.801031 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515613 -1.170953 -0.231189 2 6 0 -1.427871 -1.401924 0.541377 3 6 0 -0.489679 -0.335176 0.880707 4 6 0 -0.762726 0.998563 0.352379 5 6 0 -1.935824 1.173651 -0.498366 6 6 0 -2.778581 0.149041 -0.766914 7 1 0 -3.219651 -1.966224 -0.476586 8 1 0 -1.214950 -2.393830 0.938889 9 6 0 0.129351 2.021888 0.524648 10 1 0 -2.109902 2.171825 -0.901177 11 1 0 -3.661602 0.279199 -1.388751 12 8 0 1.767222 1.132267 -0.449023 13 16 0 2.065477 -0.279607 -0.289364 14 8 0 1.817071 -1.382067 -1.158847 15 1 0 0.886627 2.042031 1.300762 16 1 0 0.058076 2.949528 -0.030239 17 6 0 0.678355 -0.620563 1.546235 18 1 0 1.244986 0.129496 2.085495 19 1 0 0.909961 -1.627069 1.871130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575151 0.8107629 0.6888838 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631403360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000041 0.000260 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825199096E-02 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000131 0.000000210 -0.000000231 2 6 -0.000000033 -0.000000154 0.000000252 3 6 0.000000752 0.000000122 0.000002244 4 6 -0.000001512 -0.000000975 0.000000200 5 6 0.000000514 0.000000964 0.000001083 6 6 -0.000000281 -0.000000463 0.000000238 7 1 -0.000000025 -0.000000019 0.000000147 8 1 -0.000000187 0.000000061 -0.000000023 9 6 0.000010205 -0.000006043 -0.000008701 10 1 0.000000052 -0.000000135 -0.000000308 11 1 0.000000201 0.000000026 -0.000000181 12 8 -0.000003022 0.000004332 0.000002343 13 16 -0.000003738 -0.000002374 0.000004755 14 8 -0.000000787 0.000001075 0.000001768 15 1 -0.000002038 -0.000000104 0.000001530 16 1 -0.000002847 0.000001577 0.000002631 17 6 0.000003144 0.000001955 -0.000007758 18 1 -0.000000413 -0.000001386 -0.000000324 19 1 -0.000000115 0.000001330 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010205 RMS 0.000002685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013669 RMS 0.000003657 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09344 0.00585 0.00785 0.00867 0.01092 Eigenvalues --- 0.01548 0.01717 0.01843 0.02254 0.02281 Eigenvalues --- 0.02473 0.02708 0.02887 0.03044 0.03129 Eigenvalues --- 0.03561 0.06222 0.07730 0.07915 0.08519 Eigenvalues --- 0.09472 0.10296 0.10782 0.10943 0.11158 Eigenvalues --- 0.11246 0.13677 0.14830 0.14995 0.16486 Eigenvalues --- 0.19014 0.22330 0.24700 0.26263 0.26345 Eigenvalues --- 0.26811 0.27155 0.27494 0.28003 0.28066 Eigenvalues --- 0.29269 0.40476 0.41483 0.43075 0.45771 Eigenvalues --- 0.49391 0.58175 0.63926 0.66783 0.70579 Eigenvalues --- 0.82424 Eigenvectors required to have negative eigenvalues: R13 D19 D26 D29 D17 1 -0.62627 0.30155 -0.26113 -0.24685 0.23755 R16 R7 A25 D18 A26 1 0.19726 0.15274 -0.15180 -0.15171 -0.14269 RFO step: Lambda0=3.900860406D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59704 0.00000 0.00000 -0.00002 -0.00002 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97386 -0.00001 0.00000 0.00021 0.00021 3.97407 R14 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 2.74358 0.00000 0.00000 -0.00002 -0.00002 2.74355 R17 4.08149 0.00000 0.00000 0.00001 0.00001 4.08150 R18 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00001 0.00000 0.00000 0.00000 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 1.70429 -0.00001 0.00000 0.00000 0.00000 1.70428 A20 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A21 2.13292 0.00000 0.00000 0.00001 0.00001 2.13292 A22 1.74807 0.00001 0.00000 0.00010 0.00010 1.74817 A23 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A24 2.11822 -0.00001 0.00000 -0.00004 -0.00004 2.11819 A25 1.98700 -0.00001 0.00000 -0.00002 -0.00002 1.98698 A26 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 A27 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A28 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A29 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96301 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D6 3.13268 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D8 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D9 -0.00306 0.00000 0.00000 -0.00001 -0.00001 -0.00307 D10 -3.02143 0.00000 0.00000 -0.00003 -0.00003 -3.02146 D11 3.14000 0.00000 0.00000 -0.00001 -0.00001 3.13999 D12 0.12162 0.00000 0.00000 -0.00003 -0.00003 0.12160 D13 -0.02042 0.00000 0.00000 0.00001 0.00001 -0.02040 D14 -3.03841 0.00000 0.00000 -0.00001 -0.00001 -3.03842 D15 2.99647 0.00000 0.00000 0.00003 0.00003 2.99650 D16 -0.02153 0.00000 0.00000 0.00001 0.00001 -0.02152 D17 -2.79857 0.00000 0.00000 -0.00005 -0.00005 -2.79862 D18 -0.04715 0.00000 0.00000 0.00000 0.00000 -0.04716 D19 0.47127 0.00000 0.00000 -0.00007 -0.00007 0.47120 D20 -3.06050 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D21 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05282 0.00000 0.00000 0.00001 0.00001 3.05283 D24 -0.09950 0.00000 0.00000 0.00002 0.00002 -0.09948 D25 1.03561 -0.00001 0.00000 -0.00001 -0.00001 1.03561 D26 -0.37603 0.00000 0.00000 0.00010 0.00010 -0.37593 D27 2.90573 0.00000 0.00000 0.00012 0.00012 2.90585 D28 -1.97940 -0.00001 0.00000 -0.00003 -0.00003 -1.97943 D29 2.89215 0.00000 0.00000 0.00007 0.00007 2.89222 D30 -0.10928 0.00000 0.00000 0.00009 0.00009 -0.10919 D31 -0.02337 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12590 0.00000 0.00000 0.00001 0.00001 3.12591 D33 3.12942 0.00000 0.00000 -0.00001 -0.00001 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00450 D35 -0.69732 0.00000 0.00000 0.00001 0.00001 -0.69731 D36 -2.87509 0.00000 0.00000 -0.00002 -0.00002 -2.87511 D37 1.78160 0.00000 0.00000 -0.00002 -0.00002 1.78158 D38 2.34459 0.00000 0.00000 -0.00004 -0.00004 2.34455 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy= 4.365807D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0878 -DE/DX = 0.0 ! ! R13 R(9,12) 2.1029 -DE/DX = 0.0 ! ! R14 R(9,15) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0833 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4518 -DE/DX = 0.0 ! ! R17 R(12,15) 2.1598 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4259 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4494 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.0338 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,10) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.8865 -DE/DX = 0.0 ! ! A19 A(4,9,12) 97.6484 -DE/DX = 0.0 ! ! A20 A(4,9,15) 123.9971 -DE/DX = 0.0 ! ! A21 A(4,9,16) 122.2072 -DE/DX = 0.0 ! ! A22 A(12,9,16) 100.1568 -DE/DX = 0.0 ! ! A23 A(15,9,16) 113.3656 -DE/DX = 0.0 ! ! A24 A(9,12,13) 121.3653 -DE/DX = 0.0 ! ! A25 A(13,12,15) 113.8467 -DE/DX = 0.0 ! ! A26 A(12,13,14) 130.47 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7947 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3439 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4723 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.4891 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7906 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.2131 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1754 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1153 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9085 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9686 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1698 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -174.0881 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.685 -DE/DX = 0.0 ! ! D16 D(17,3,4,9) -1.2333 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3464 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.7017 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 27.0017 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3536 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.956 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -178.6586 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 174.9135 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -5.7011 -DE/DX = 0.0 ! ! D25 D(3,4,9,12) 59.3363 -DE/DX = 0.0 ! ! D26 D(3,4,9,15) -21.5448 -DE/DX = 0.0 ! ! D27 D(3,4,9,16) 166.4862 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) -113.411 -DE/DX = 0.0 ! ! D29 D(5,4,9,15) 165.7079 -DE/DX = 0.0 ! ! D30 D(5,4,9,16) -6.2611 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3388 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 179.1011 -DE/DX = 0.0 ! ! D33 D(10,5,6,1) 179.3027 -DE/DX = 0.0 ! ! D34 D(10,5,6,11) -0.2575 -DE/DX = 0.0 ! ! D35 D(4,9,12,13) -39.9534 -DE/DX = 0.0 ! ! D36 D(16,9,12,13) -164.7306 -DE/DX = 0.0 ! ! D37 D(9,12,13,14) 102.0783 -DE/DX = 0.0 ! ! D38 D(15,12,13,14) 134.3353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546884 -1.101287 -0.285382 2 6 0 -1.478315 -1.385598 0.496101 3 6 0 -0.512593 -0.357666 0.875623 4 6 0 -0.736348 0.996830 0.377813 5 6 0 -1.890804 1.229946 -0.484433 6 6 0 -2.760883 0.239346 -0.790799 7 1 0 -3.271554 -1.867666 -0.560812 8 1 0 -1.302126 -2.393367 0.871052 9 6 0 0.184399 1.987017 0.588594 10 1 0 -2.027901 2.242892 -0.863980 11 1 0 -3.630195 0.412719 -1.421343 12 8 0 1.808050 1.071191 -0.384596 13 16 0 2.060002 -0.352909 -0.256944 14 8 0 1.790356 -1.424847 -1.157702 15 1 0 0.930430 1.963895 1.375441 16 1 0 0.150095 2.930081 0.056664 17 6 0 0.636109 -0.696181 1.549842 18 1 0 1.217726 0.021951 2.115940 19 1 0 0.831587 -1.717300 1.852094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457487 1.460582 0.000000 4 C 2.849555 2.498094 1.460323 0.000000 5 C 2.429960 2.823591 2.503943 1.459651 0.000000 6 C 1.448633 2.437527 2.861502 2.457270 1.353582 7 H 1.090113 2.136624 3.457645 3.938734 3.392271 8 H 2.134534 1.089600 2.183452 3.472295 3.913091 9 C 4.214423 3.761344 2.462869 1.368456 2.455812 10 H 3.433315 3.913797 3.476389 2.182391 1.090372 11 H 2.180867 3.397223 3.948289 3.457239 2.138022 12 O 4.867746 4.196622 3.002527 2.657209 3.703606 13 S 4.667362 3.762075 2.810868 3.169272 4.262165 14 O 4.435907 3.663442 3.252208 3.821852 4.588262 15 H 4.923960 4.218340 2.778809 2.169936 3.457915 16 H 4.862368 4.633564 3.452410 2.150902 2.710815 17 C 3.696431 2.460986 1.374292 2.474586 3.772735 18 H 4.604378 3.445825 2.162522 2.791035 4.228966 19 H 4.045039 2.698961 2.146839 3.463874 4.642955 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438154 2.491033 0.000000 9 C 3.692122 5.303143 4.634362 0.000000 10 H 2.134669 4.305260 5.003198 2.658893 0.000000 11 H 1.087817 2.463593 4.306866 4.590140 2.495503 12 O 4.661772 5.871142 4.822137 2.102875 4.039457 13 S 4.886379 5.550884 4.091424 3.115779 4.880331 14 O 4.859828 5.116180 3.823260 4.155655 5.302609 15 H 4.614374 6.007212 4.921833 1.084539 3.720829 16 H 4.053646 5.925145 5.577749 1.083280 2.462414 17 C 4.230055 4.593154 2.664198 2.885757 4.643450 18 H 4.932111 5.557814 3.705828 2.694816 4.934227 19 H 4.870235 4.762404 2.443817 3.967020 5.588993 11 12 13 14 15 11 H 0.000000 12 O 5.575208 0.000000 13 S 5.858357 1.451839 0.000000 14 O 5.729618 2.613084 1.425877 0.000000 15 H 5.570228 2.159831 3.050934 4.317390 0.000000 16 H 4.776213 2.529624 3.811052 4.809422 1.811522 17 C 5.315914 2.870383 2.325894 3.032166 2.681985 18 H 6.013934 2.775259 2.545688 3.624619 2.098099 19 H 5.929575 3.705663 2.796177 3.172323 3.713241 16 17 18 19 16 H 0.000000 17 C 3.951654 0.000000 18 H 3.719902 1.083725 0.000000 19 H 5.028534 1.082706 1.801031 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515613 -1.170953 -0.231189 2 6 0 -1.427871 -1.401924 0.541377 3 6 0 -0.489679 -0.335176 0.880707 4 6 0 -0.762726 0.998563 0.352379 5 6 0 -1.935824 1.173651 -0.498366 6 6 0 -2.778581 0.149041 -0.766914 7 1 0 -3.219651 -1.966224 -0.476586 8 1 0 -1.214950 -2.393830 0.938889 9 6 0 0.129351 2.021888 0.524648 10 1 0 -2.109902 2.171825 -0.901177 11 1 0 -3.661602 0.279199 -1.388751 12 8 0 1.767222 1.132267 -0.449023 13 16 0 2.065477 -0.279607 -0.289364 14 8 0 1.817071 -1.382067 -1.158847 15 1 0 0.886627 2.042031 1.300762 16 1 0 0.058076 2.949528 -0.030239 17 6 0 0.678355 -0.620563 1.546235 18 1 0 1.244986 0.129496 2.085495 19 1 0 0.909961 -1.627069 1.871130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575151 0.8107629 0.6888838 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141933 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079271 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209061 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.101459 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856484 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846397 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645451 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808465 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.621897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848866 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852580 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058291 2 C -0.243024 3 C 0.191566 4 C -0.141933 5 C -0.079271 6 C -0.209061 7 H 0.142547 8 H 0.161784 9 C -0.101459 10 H 0.143516 11 H 0.153603 12 O -0.645451 13 S 1.191535 14 O -0.621897 15 H 0.151134 16 H 0.147420 17 C -0.529634 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081240 3 C 0.191566 4 C -0.141933 5 C 0.064245 6 C -0.055458 9 C 0.197095 12 O -0.645451 13 S 1.191535 14 O -0.621897 17 C -0.182717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3980 Z= 2.4957 Tot= 2.8932 N-N= 3.410631403360D+02 E-N=-6.107064935346D+02 KE=-3.438851863266D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1||0,1| C,-2.5468835318,-1.1012867719,-0.2853824616|C,-1.4783145971,-1.3855984 178,0.4961006793|C,-0.5125932771,-0.3576663472,0.8756234602|C,-0.73634 78333,0.9968303531,0.3778129889|C,-1.8908041438,1.2299458844,-0.484433 4146|C,-2.7608829767,0.2393461974,-0.7907987453|H,-3.271554133,-1.8676 656434,-0.5608124436|H,-1.3021256705,-2.3933673192,0.8710519385|C,0.18 43985124,1.9870174948,0.5885940123|H,-2.0279007845,2.242891827,-0.8639 804501|H,-3.6301948839,0.4127186507,-1.4213426966|O,1.8080501487,1.071 1908059,-0.3845958342|S,2.0600020526,-0.3529092269,-0.25694407|O,1.790 3555466,-1.4248467426,-1.1577018992|H,0.9304296865,1.9638946391,1.3754 411741|H,0.1500954128,2.9300814443,0.0566638697|C,0.6361089947,-0.6961 807139,1.5498415206|H,1.2177260528,0.0219514715,2.1159398394|H,0.83158 74244,-1.7172995854,1.8520935323||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0054083|RMSD=7.313e-009|RMSF=2.685e-006|Dipole=-0.1678455,0.53025 4,0.993145|PG=C01 [X(C8H8O2S1)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 2 minutes 55.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:03:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1.chk" --------------------------------------------------- exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1 --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5468835318,-1.1012867719,-0.2853824616 C,0,-1.4783145971,-1.3855984178,0.4961006793 C,0,-0.5125932771,-0.3576663472,0.8756234602 C,0,-0.7363478333,0.9968303531,0.3778129889 C,0,-1.8908041438,1.2299458844,-0.4844334146 C,0,-2.7608829767,0.2393461974,-0.7907987453 H,0,-3.271554133,-1.8676656434,-0.5608124436 H,0,-1.3021256705,-2.3933673192,0.8710519385 C,0,0.1843985124,1.9870174948,0.5885940123 H,0,-2.0279007845,2.242891827,-0.8639804501 H,0,-3.6301948839,0.4127186507,-1.4213426966 O,0,1.8080501487,1.0711908059,-0.3845958342 S,0,2.0600020526,-0.3529092269,-0.25694407 O,0,1.7903555466,-1.4248467426,-1.1577018992 H,0,0.9304296865,1.9638946391,1.3754411741 H,0,0.1500954128,2.9300814443,0.0566638697 C,0,0.6361089947,-0.6961807139,1.5498415206 H,0,1.2177260528,0.0219514715,2.1159398394 H,0,0.8315874244,-1.7172995854,1.8520935323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.1029 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4518 calculate D2E/DX2 analytically ! ! R17 R(12,15) 2.1598 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6623 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4494 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 121.0338 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.5029 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2219 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.8902 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 97.6484 calculate D2E/DX2 analytically ! ! A20 A(4,9,15) 123.9971 calculate D2E/DX2 analytically ! ! A21 A(4,9,16) 122.2072 calculate D2E/DX2 analytically ! ! A22 A(12,9,16) 100.1568 calculate D2E/DX2 analytically ! ! A23 A(15,9,16) 113.3656 calculate D2E/DX2 analytically ! ! A24 A(9,12,13) 121.3653 calculate D2E/DX2 analytically ! ! A25 A(13,12,15) 113.8467 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 130.47 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7947 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3439 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4723 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2441 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4465 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0883 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 179.4891 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7906 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,11) -0.2131 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1754 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.1153 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9085 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9686 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1698 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -174.0881 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.685 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,9) -1.2333 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.3464 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.7017 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 27.0017 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -175.3536 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.956 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -178.6586 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 174.9135 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -5.7011 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,12) 59.3363 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,15) -21.5448 calculate D2E/DX2 analytically ! ! D27 D(3,4,9,16) 166.4862 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,12) -113.411 calculate D2E/DX2 analytically ! ! D29 D(5,4,9,15) 165.7079 calculate D2E/DX2 analytically ! ! D30 D(5,4,9,16) -6.2611 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3388 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) 179.1011 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,1) 179.3027 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,11) -0.2575 calculate D2E/DX2 analytically ! ! D35 D(4,9,12,13) -39.9534 calculate D2E/DX2 analytically ! ! D36 D(16,9,12,13) -164.7306 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,14) 102.0783 calculate D2E/DX2 analytically ! ! D38 D(15,12,13,14) 134.3353 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 -2.546884 -1.101287 -0.285382 2 6 0 -1.478315 -1.385598 0.496101 3 6 0 -0.512593 -0.357666 0.875623 4 6 0 -0.736348 0.996830 0.377813 5 6 0 -1.890804 1.229946 -0.484433 6 6 0 -2.760883 0.239346 -0.790799 7 1 0 -3.271554 -1.867666 -0.560812 8 1 0 -1.302126 -2.393367 0.871052 9 6 0 0.184399 1.987017 0.588594 10 1 0 -2.027901 2.242892 -0.863980 11 1 0 -3.630195 0.412719 -1.421343 12 8 0 1.808050 1.071191 -0.384596 13 16 0 2.060002 -0.352909 -0.256944 14 8 0 1.790356 -1.424847 -1.157702 15 1 0 0.930430 1.963895 1.375441 16 1 0 0.150095 2.930081 0.056664 17 6 0 0.636109 -0.696181 1.549842 18 1 0 1.217726 0.021951 2.115940 19 1 0 0.831587 -1.717300 1.852094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457487 1.460582 0.000000 4 C 2.849555 2.498094 1.460323 0.000000 5 C 2.429960 2.823591 2.503943 1.459651 0.000000 6 C 1.448633 2.437527 2.861502 2.457270 1.353582 7 H 1.090113 2.136624 3.457645 3.938734 3.392271 8 H 2.134534 1.089600 2.183452 3.472295 3.913091 9 C 4.214423 3.761344 2.462869 1.368456 2.455812 10 H 3.433315 3.913797 3.476389 2.182391 1.090372 11 H 2.180867 3.397223 3.948289 3.457239 2.138022 12 O 4.867746 4.196622 3.002527 2.657209 3.703606 13 S 4.667362 3.762075 2.810868 3.169272 4.262165 14 O 4.435907 3.663442 3.252208 3.821852 4.588262 15 H 4.923960 4.218340 2.778809 2.169936 3.457915 16 H 4.862368 4.633564 3.452410 2.150902 2.710815 17 C 3.696431 2.460986 1.374292 2.474586 3.772735 18 H 4.604378 3.445825 2.162522 2.791035 4.228966 19 H 4.045039 2.698961 2.146839 3.463874 4.642955 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438154 2.491033 0.000000 9 C 3.692122 5.303143 4.634362 0.000000 10 H 2.134669 4.305260 5.003198 2.658893 0.000000 11 H 1.087817 2.463593 4.306866 4.590140 2.495503 12 O 4.661772 5.871142 4.822137 2.102875 4.039457 13 S 4.886379 5.550884 4.091424 3.115779 4.880331 14 O 4.859828 5.116180 3.823260 4.155655 5.302609 15 H 4.614374 6.007212 4.921833 1.084539 3.720829 16 H 4.053646 5.925145 5.577749 1.083280 2.462414 17 C 4.230055 4.593154 2.664198 2.885757 4.643450 18 H 4.932111 5.557814 3.705828 2.694816 4.934227 19 H 4.870235 4.762404 2.443817 3.967020 5.588993 11 12 13 14 15 11 H 0.000000 12 O 5.575208 0.000000 13 S 5.858357 1.451839 0.000000 14 O 5.729618 2.613084 1.425877 0.000000 15 H 5.570228 2.159831 3.050934 4.317390 0.000000 16 H 4.776213 2.529624 3.811052 4.809422 1.811522 17 C 5.315914 2.870383 2.325894 3.032166 2.681985 18 H 6.013934 2.775259 2.545688 3.624619 2.098099 19 H 5.929575 3.705663 2.796177 3.172323 3.713241 16 17 18 19 16 H 0.000000 17 C 3.951654 0.000000 18 H 3.719902 1.083725 0.000000 19 H 5.028534 1.082706 1.801031 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515613 -1.170953 -0.231189 2 6 0 -1.427871 -1.401924 0.541377 3 6 0 -0.489679 -0.335176 0.880707 4 6 0 -0.762726 0.998563 0.352379 5 6 0 -1.935824 1.173651 -0.498366 6 6 0 -2.778581 0.149041 -0.766914 7 1 0 -3.219651 -1.966224 -0.476586 8 1 0 -1.214950 -2.393830 0.938889 9 6 0 0.129351 2.021888 0.524648 10 1 0 -2.109902 2.171825 -0.901177 11 1 0 -3.661602 0.279199 -1.388751 12 8 0 1.767222 1.132267 -0.449023 13 16 0 2.065477 -0.279607 -0.289364 14 8 0 1.817071 -1.382067 -1.158847 15 1 0 0.886627 2.042031 1.300762 16 1 0 0.058076 2.949528 -0.030239 17 6 0 0.678355 -0.620563 1.546235 18 1 0 1.244986 0.129496 2.085495 19 1 0 0.909961 -1.627069 1.871130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575151 0.8107629 0.6888838 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631403360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\exercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825198971E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141933 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079271 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209061 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.101459 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856484 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846397 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645451 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808465 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.621897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848866 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852580 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058291 2 C -0.243024 3 C 0.191566 4 C -0.141933 5 C -0.079271 6 C -0.209061 7 H 0.142547 8 H 0.161784 9 C -0.101459 10 H 0.143516 11 H 0.153603 12 O -0.645451 13 S 1.191535 14 O -0.621897 15 H 0.151134 16 H 0.147420 17 C -0.529634 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081240 3 C 0.191566 4 C -0.141933 5 C 0.064245 6 C -0.055458 9 C 0.197095 12 O -0.645451 13 S 1.191535 14 O -0.621897 17 C -0.182717 APT charges: 1 1 C 0.092216 2 C -0.377302 3 C 0.421812 4 C -0.389354 5 C 0.002303 6 C -0.388871 7 H 0.172864 8 H 0.181020 9 C 0.035475 10 H 0.161263 11 H 0.194631 12 O -0.518885 13 S 1.084113 14 O -0.584862 15 H 0.133642 16 H 0.187662 17 C -0.820302 18 H 0.186400 19 H 0.226163 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265080 2 C -0.196282 3 C 0.421812 4 C -0.389354 5 C 0.163567 6 C -0.194239 9 C 0.356779 12 O -0.518885 13 S 1.084113 14 O -0.584862 17 C -0.407738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4335 Y= 1.3980 Z= 2.4957 Tot= 2.8932 N-N= 3.410631403360D+02 E-N=-6.107064935426D+02 KE=-3.438851863220D+01 Exact polarizability: 132.269 0.512 127.161 18.900 -2.747 59.998 Approx polarizability: 99.480 5.272 124.269 19.023 1.582 50.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.7266 -1.1479 -0.4053 -0.0139 0.8916 1.0577 Low frequencies --- 2.0705 63.4851 84.1367 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2417756 16.0768787 44.7109476 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.7266 63.4851 84.1367 Red. masses -- 7.0663 7.4402 5.2912 Frc consts -- 0.4637 0.0177 0.0221 IR Inten -- 32.7248 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 0.01 0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 0.02 0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 6 0.32 -0.17 -0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 10 1 0.05 0.00 0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 11 1 0.00 0.04 0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 12 8 -0.30 0.10 0.15 0.08 0.04 0.14 0.11 0.04 0.13 13 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 14 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 15 1 -0.05 0.00 0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 16 1 0.44 -0.26 -0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 17 6 0.22 -0.01 -0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 -0.03 -0.04 0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 0.15 -0.02 -0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1621 176.7931 224.0339 Red. masses -- 6.5569 8.9254 4.8687 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6434 1.3585 19.2510 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 10 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 11 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 12 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 13 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 14 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 15 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 16 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 17 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7102 295.1995 304.7480 Red. masses -- 3.9087 14.1848 9.0937 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1964 60.1854 71.0800 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 9 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 10 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 11 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 12 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 13 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 14 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 15 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 16 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 17 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 19 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7963 420.3224 434.7436 Red. masses -- 2.7520 2.6373 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2888 2.7079 9.3373 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 10 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 11 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 12 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 13 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 14 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 16 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 17 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0640 490.1070 558.0302 Red. masses -- 2.8208 4.8933 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1164 0.6703 1.6890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 10 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 11 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 12 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 13 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 14 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 15 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 16 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9192 711.1009 747.8275 Red. masses -- 1.1930 2.2597 1.1284 Frc consts -- 0.3473 0.6732 0.3718 IR Inten -- 23.6209 0.2195 5.8765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 10 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 11 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 12 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 13 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 15 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 16 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 17 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.5987 821.9270 853.9935 Red. masses -- 1.2638 5.8127 2.9230 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.4921 3.1835 32.7165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 10 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 11 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 12 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 14 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 15 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 16 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0617 898.2513 948.7423 Red. masses -- 2.8836 1.9717 1.5130 Frc consts -- 1.3580 0.9373 0.8024 IR Inten -- 59.6463 43.7107 4.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 0.03 -0.04 0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 0.05 -0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.04 -0.11 9 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 10 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 0.16 -0.09 -0.12 11 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 12 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 13 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 14 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 15 1 0.01 0.10 0.04 -0.10 0.00 0.11 -0.22 -0.48 0.12 16 1 -0.08 0.15 0.16 -0.01 0.14 0.15 0.32 0.21 0.22 17 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 -0.34 0.27 -0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.07 0.16 25 26 27 A A A Frequencies -- 958.9981 962.0450 985.2738 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9146 2.9362 2.9921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 10 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 11 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 12 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 16 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 17 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4628 1054.7905 1106.2026 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2562 6.1904 5.2008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 10 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 11 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 12 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 13 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 15 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 16 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2176 1185.7347 1194.5104 Red. masses -- 1.3588 13.4955 1.0618 Frc consts -- 1.0907 11.1793 0.8926 IR Inten -- 6.2855 185.3900 2.8592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 10 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 11 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 12 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 13 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 14 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 15 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 16 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7820 1307.3474 1322.7570 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4719 20.4051 25.6552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 10 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 11 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 16 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2653 1382.5834 1446.7378 Red. masses -- 1.8927 1.9372 6.5338 Frc consts -- 2.0603 2.1818 8.0574 IR Inten -- 5.7077 10.9894 22.7725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 10 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 11 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 12 8 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 16 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 17 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1811 1650.0753 1661.8173 Red. masses -- 8.4130 9.6650 9.8386 Frc consts -- 12.2988 15.5045 16.0085 IR Inten -- 116.1953 76.1920 9.7682 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 10 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 11 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 12 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 13 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 16 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 17 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5374 2708.0609 2717.0925 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7625 IR Inten -- 37.1760 39.7840 50.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 9 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 10 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 11 1 -0.08 0.22 -0.12 0.01 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 -0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 16 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2747 2747.3624 2756.1456 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8514 53.2043 80.5744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 11 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7741 2765.5184 2775.8954 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2755 203.2235 125.3656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 10 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 11 1 0.22 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 0.01 0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 16 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.823362225.979082619.80512 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81076 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.3 (Joules/Mol) 82.82967 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.05 165.69 254.37 322.33 (Kelvin) 349.21 424.73 438.46 501.84 604.75 625.50 644.66 705.15 802.88 1011.34 1023.11 1075.96 1169.15 1182.57 1228.70 1286.35 1292.38 1365.03 1379.78 1384.17 1417.59 1492.68 1517.61 1591.58 1679.36 1706.01 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.53 2266.33 2374.09 2390.98 2497.05 3896.29 3909.29 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720687D-44 -44.142253 -101.641294 Total V=0 0.373460D+17 16.572244 38.159003 Vib (Bot) 0.933281D-58 -58.029987 -133.618984 Vib (Bot) 1 0.325142D+01 0.512073 1.179092 Vib (Bot) 2 0.244612D+01 0.388478 0.894503 Vib (Bot) 3 0.177647D+01 0.249558 0.574629 Vib (Bot) 4 0.113732D+01 0.055884 0.128679 Vib (Bot) 5 0.881414D+00 -0.054820 -0.126227 Vib (Bot) 6 0.806878D+00 -0.093192 -0.214583 Vib (Bot) 7 0.645961D+00 -0.189793 -0.437016 Vib (Bot) 8 0.622368D+00 -0.205952 -0.474223 Vib (Bot) 9 0.529374D+00 -0.276238 -0.636061 Vib (Bot) 10 0.417646D+00 -0.379191 -0.873120 Vib (Bot) 11 0.399298D+00 -0.398703 -0.918048 Vib (Bot) 12 0.383330D+00 -0.416427 -0.958858 Vib (Bot) 13 0.338274D+00 -0.470731 -1.083899 Vib (Bot) 14 0.279054D+00 -0.554312 -1.276351 Vib (V=0) 0.483627D+03 2.684510 6.181313 Vib (V=0) 1 0.378964D+01 0.578598 1.332271 Vib (V=0) 2 0.299670D+01 0.476643 1.097511 Vib (V=0) 3 0.234549D+01 0.370234 0.852496 Vib (V=0) 4 0.174238D+01 0.241143 0.555252 Vib (V=0) 5 0.151336D+01 0.179941 0.414330 Vib (V=0) 6 0.144924D+01 0.161140 0.371038 Vib (V=0) 7 0.131686D+01 0.119541 0.275253 Vib (V=0) 8 0.129834D+01 0.113388 0.261084 Vib (V=0) 9 0.122817D+01 0.089260 0.205528 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113987D+01 0.056857 0.130918 Vib (V=0) 12 0.113003D+01 0.053091 0.122247 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902028D+06 5.955220 13.712401 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000132 0.000000208 -0.000000229 2 6 -0.000000034 -0.000000156 0.000000249 3 6 0.000000756 0.000000121 0.000002246 4 6 -0.000001508 -0.000000972 0.000000200 5 6 0.000000512 0.000000963 0.000001082 6 6 -0.000000281 -0.000000460 0.000000238 7 1 -0.000000026 -0.000000019 0.000000148 8 1 -0.000000186 0.000000061 -0.000000023 9 6 0.000010201 -0.000006043 -0.000008700 10 1 0.000000051 -0.000000135 -0.000000307 11 1 0.000000201 0.000000026 -0.000000181 12 8 -0.000003020 0.000004331 0.000002345 13 16 -0.000003738 -0.000002376 0.000004751 14 8 -0.000000787 0.000001077 0.000001768 15 1 -0.000002038 -0.000000104 0.000001530 16 1 -0.000002846 0.000001577 0.000002631 17 6 0.000003140 0.000001955 -0.000007757 18 1 -0.000000413 -0.000001386 -0.000000323 19 1 -0.000000115 0.000001330 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010201 RMS 0.000002684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013664 RMS 0.000003656 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 --- -0.03916 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19685 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40348 0.41842 0.44152 0.46897 Eigenvalues --- 0.49350 0.60786 0.64172 0.67697 0.70872 Eigenvalues --- 0.89981 Eigenvectors required to have negative eigenvalues: R13 D19 D26 D29 D17 1 -0.70895 0.30529 -0.29618 -0.25694 0.23902 R17 R16 A26 R7 D18 1 -0.17501 0.14844 -0.13241 0.12591 -0.11691 Angle between quadratic step and forces= 93.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 3.97386 -0.00001 0.00000 0.00027 0.00027 3.97413 R14 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R17 4.08149 0.00000 0.00000 0.00004 0.00004 4.08153 R18 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00001 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 1.70429 -0.00001 0.00000 -0.00001 -0.00001 1.70428 A20 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A21 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A22 1.74807 0.00001 0.00000 0.00012 0.00012 1.74819 A23 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A24 2.11822 -0.00001 0.00000 -0.00005 -0.00005 2.11817 A25 1.98700 -0.00001 0.00000 -0.00002 -0.00002 1.98698 A26 2.27713 0.00000 0.00000 0.00002 0.00002 2.27715 A27 2.14317 0.00000 0.00000 0.00002 0.00002 2.14319 A28 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A29 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D8 -0.00372 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02143 0.00000 0.00000 -0.00002 -0.00002 -3.02145 D11 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D12 0.12162 0.00000 0.00000 -0.00002 -0.00002 0.12161 D13 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02041 D14 -3.03841 0.00000 0.00000 -0.00003 -0.00003 -3.03844 D15 2.99647 0.00000 0.00000 0.00002 0.00002 2.99649 D16 -0.02153 0.00000 0.00000 -0.00001 -0.00001 -0.02154 D17 -2.79857 0.00000 0.00000 -0.00005 -0.00005 -2.79862 D18 -0.04715 0.00000 0.00000 0.00000 0.00000 -0.04716 D19 0.47127 0.00000 0.00000 -0.00007 -0.00007 0.47120 D20 -3.06050 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D21 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D22 -3.11818 0.00000 0.00000 0.00001 0.00001 -3.11818 D23 3.05282 0.00000 0.00000 0.00003 0.00003 3.05284 D24 -0.09950 0.00000 0.00000 0.00004 0.00004 -0.09946 D25 1.03561 -0.00001 0.00000 0.00000 0.00000 1.03562 D26 -0.37603 0.00000 0.00000 0.00013 0.00013 -0.37590 D27 2.90573 0.00000 0.00000 0.00015 0.00015 2.90588 D28 -1.97940 -0.00001 0.00000 -0.00004 -0.00004 -1.97943 D29 2.89215 0.00000 0.00000 0.00009 0.00009 2.89224 D30 -0.10928 0.00000 0.00000 0.00011 0.00011 -0.10917 D31 -0.02337 0.00000 0.00000 0.00001 0.00001 -0.02336 D32 3.12590 0.00000 0.00000 0.00001 0.00001 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69732 0.00000 0.00000 0.00004 0.00004 -0.69728 D36 -2.87509 0.00000 0.00000 0.00000 0.00000 -2.87509 D37 1.78160 0.00000 0.00000 -0.00005 -0.00005 1.78155 D38 2.34459 0.00000 0.00000 -0.00008 -0.00008 2.34451 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy= 5.001007D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0878 -DE/DX = 0.0 ! ! R13 R(9,12) 2.1029 -DE/DX = 0.0 ! ! R14 R(9,15) 1.0845 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0833 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4518 -DE/DX = 0.0 ! ! R17 R(12,15) 2.1598 -DE/DX = 0.0 ! ! R18 R(13,14) 1.4259 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6623 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4494 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,9) 121.0338 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,10) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.8865 -DE/DX = 0.0 ! ! A19 A(4,9,12) 97.6484 -DE/DX = 0.0 ! ! A20 A(4,9,15) 123.9971 -DE/DX = 0.0 ! ! A21 A(4,9,16) 122.2072 -DE/DX = 0.0 ! ! A22 A(12,9,16) 100.1568 -DE/DX = 0.0 ! ! A23 A(15,9,16) 113.3656 -DE/DX = 0.0 ! ! A24 A(9,12,13) 121.3653 -DE/DX = 0.0 ! ! A25 A(13,12,15) 113.8467 -DE/DX = 0.0 ! ! A26 A(12,13,14) 130.47 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7947 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3439 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4723 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8434 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0883 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.4891 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7906 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.2131 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1754 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1153 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9085 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9686 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1698 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -174.0881 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.685 -DE/DX = 0.0 ! ! D16 D(17,3,4,9) -1.2333 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3464 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.7017 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 27.0017 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3536 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.956 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -178.6586 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 174.9135 -DE/DX = 0.0 ! ! D24 D(9,4,5,10) -5.7011 -DE/DX = 0.0 ! ! D25 D(3,4,9,12) 59.3363 -DE/DX = 0.0 ! ! D26 D(3,4,9,15) -21.5448 -DE/DX = 0.0 ! ! D27 D(3,4,9,16) 166.4862 -DE/DX = 0.0 ! ! D28 D(5,4,9,12) -113.411 -DE/DX = 0.0 ! ! D29 D(5,4,9,15) 165.7079 -DE/DX = 0.0 ! ! D30 D(5,4,9,16) -6.2611 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3388 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) 179.1011 -DE/DX = 0.0 ! ! D33 D(10,5,6,1) 179.3027 -DE/DX = 0.0 ! ! D34 D(10,5,6,11) -0.2575 -DE/DX = 0.0 ! ! D35 D(4,9,12,13) -39.9534 -DE/DX = 0.0 ! ! D36 D(16,9,12,13) -164.7306 -DE/DX = 0.0 ! ! D37 D(9,12,13,14) 102.0783 -DE/DX = 0.0 ! ! D38 D(15,12,13,14) 134.3353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e xercise3_dielsalder_endo_TS_opt_tsberny_pm6_trial1||0,1|C,-2.546883531 8,-1.1012867719,-0.2853824616|C,-1.4783145971,-1.3855984178,0.49610067 93|C,-0.5125932771,-0.3576663472,0.8756234602|C,-0.7363478333,0.996830 3531,0.3778129889|C,-1.8908041438,1.2299458844,-0.4844334146|C,-2.7608 829767,0.2393461974,-0.7907987453|H,-3.271554133,-1.8676656434,-0.5608 124436|H,-1.3021256705,-2.3933673192,0.8710519385|C,0.1843985124,1.987 0174948,0.5885940123|H,-2.0279007845,2.242891827,-0.8639804501|H,-3.63 01948839,0.4127186507,-1.4213426966|O,1.8080501487,1.0711908059,-0.384 5958342|S,2.0600020526,-0.3529092269,-0.25694407|O,1.7903555466,-1.424 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:04:49 2017.