Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other di ene\XYLENETSDIENE2PM6othertry2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.06777 -1.40322 1.40825 C 0.35156 -0.07234 1.39657 C -0.52074 0.88742 0.68096 C -1.3953 0.3181 -0.37822 C -1.43073 -1.1533 -0.48302 C -0.84049 -1.9615 0.42843 H -1.16915 2.9217 0.55865 H 0.57822 -2.09186 2.08102 H 1.05957 0.36106 2.11007 C -0.52839 2.18533 1.02231 H -2.00698 -1.56435 -1.31378 H -0.957 -3.04259 0.39721 H -2.75809 0.67056 -1.98504 O 2.23766 1.05628 -0.38958 S 1.54933 -0.18497 -0.41494 O 0.66477 -0.80164 -1.35055 C -2.1266 1.07831 -1.20886 H -2.13762 2.15835 -1.1797 H 0.11118 2.60451 1.78589 Add virtual bond connecting atoms S15 and C2 Dist= 4.11D+00. Add virtual bond connecting atoms O16 and C5 Dist= 4.34D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3609 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4813 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0946 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.1746 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4869 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3421 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4756 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3426 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(5,16) 2.2951 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4196 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4276 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1364 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.7124 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9022 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9974 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.0981 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 94.0922 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.0569 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 87.448 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 101.9604 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.2589 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.4702 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.2384 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 116.5212 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 122.9744 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 120.5043 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 122.4856 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 116.2506 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 81.4966 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 121.1908 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 87.0121 calculate D2E/DX2 analytically ! ! A21 A(11,5,16) 104.599 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 119.9305 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.0201 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 121.8265 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.5903 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.4686 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.94 calculate D2E/DX2 analytically ! ! A28 A(2,15,14) 101.9409 calculate D2E/DX2 analytically ! ! A29 A(2,15,16) 103.1224 calculate D2E/DX2 analytically ! ! A30 A(14,15,16) 133.6183 calculate D2E/DX2 analytically ! ! A31 A(5,16,15) 112.5934 calculate D2E/DX2 analytically ! ! A32 A(4,17,13) 123.3032 calculate D2E/DX2 analytically ! ! A33 A(4,17,18) 123.6995 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 112.994 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 17.999 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.0861 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -71.48 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -167.8549 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.94 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 102.6661 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.4192 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 173.2556 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -175.7849 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) -1.1101 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -20.7529 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 157.2393 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 174.5599 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -7.4479 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 72.4892 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -109.5186 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,14) -164.7126 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,16) 54.6351 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,14) 74.3808 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,16) -66.2715 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,14) -41.7241 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,16) 177.6236 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 7.6916 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,17) -172.3806 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -170.2393 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,17) 9.6884 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -177.762 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,19) 2.6634 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.0851 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,19) -179.4894 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 8.0417 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -175.0335 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) -72.8861 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,6) -171.8879 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,11) 5.0369 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,16) 107.1843 calculate D2E/DX2 analytically ! ! D37 D(3,4,17,13) 179.5276 calculate D2E/DX2 analytically ! ! D38 D(3,4,17,18) 0.2422 calculate D2E/DX2 analytically ! ! D39 D(5,4,17,13) -0.5474 calculate D2E/DX2 analytically ! ! D40 D(5,4,17,18) -179.8329 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -11.8037 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 173.7298 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,1) 171.4205 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,12) -3.046 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,1) 66.1459 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,12) -108.3206 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,15) 61.5244 calculate D2E/DX2 analytically ! ! D48 D(6,5,16,15) -61.9525 calculate D2E/DX2 analytically ! ! D49 D(11,5,16,15) 176.5607 calculate D2E/DX2 analytically ! ! D50 D(2,15,16,5) 3.8958 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,5) -117.1414 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 0.067771 -1.403225 1.408254 2 6 0 0.351563 -0.072340 1.396571 3 6 0 -0.520742 0.887415 0.680958 4 6 0 -1.395305 0.318095 -0.378222 5 6 0 -1.430732 -1.153303 -0.483019 6 6 0 -0.840487 -1.961500 0.428430 7 1 0 -1.169151 2.921702 0.558651 8 1 0 0.578221 -2.091860 2.081024 9 1 0 1.059567 0.361056 2.110065 10 6 0 -0.528390 2.185328 1.022307 11 1 0 -2.006977 -1.564352 -1.313780 12 1 0 -0.956996 -3.042586 0.397208 13 1 0 -2.758087 0.670564 -1.985037 14 8 0 2.237656 1.056285 -0.389577 15 16 0 1.549330 -0.184970 -0.414941 16 8 0 0.664768 -0.801640 -1.350547 17 6 0 -2.126597 1.078312 -1.208857 18 1 0 -2.137620 2.158347 -1.179697 19 1 0 0.111181 2.604513 1.785887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360856 0.000000 3 C 2.474336 1.481266 0.000000 4 C 2.880109 2.520690 1.486892 0.000000 5 C 2.425878 2.806762 2.519415 1.475551 0.000000 6 C 1.447984 2.434585 2.877903 2.480940 1.353629 7 H 4.577859 3.461065 2.138625 2.776265 4.214163 8 H 1.089677 2.144367 3.470444 3.968700 3.389852 9 H 2.142168 1.094612 2.194716 3.495685 3.901148 10 C 3.658152 2.451827 1.342071 2.489896 3.771828 11 H 3.426370 3.890349 3.492712 2.189296 1.091413 12 H 2.181712 3.396088 3.964308 3.476720 2.137432 13 H 4.878575 4.653719 3.487157 2.136180 2.710059 14 O 3.740292 2.832219 2.963667 3.707217 4.283465 15 S 2.646357 2.174606 2.576083 2.987524 3.134178 16 O 2.886052 2.859482 2.895749 2.538331 2.295080 17 C 4.221676 3.775385 2.487290 1.342636 2.447688 18 H 4.924026 4.220089 2.773373 2.140075 3.457178 19 H 4.025724 2.715675 2.137433 3.490068 4.652592 6 7 8 9 10 6 C 0.000000 7 H 4.895982 0.000000 8 H 2.181924 5.523290 0.000000 9 H 3.439821 3.732422 2.499867 0.000000 10 C 4.200747 1.080647 4.543105 2.651941 0.000000 11 H 2.133945 4.932812 4.299559 4.983332 4.658715 12 H 1.087794 5.970243 2.469009 4.311054 5.282569 13 H 4.053366 3.750025 5.940942 5.607151 4.038586 14 O 4.387610 3.998156 4.332252 2.849465 3.304417 15 S 3.094924 4.241396 3.287723 2.629386 3.464235 16 O 2.603042 4.568543 3.667130 3.671998 3.997005 17 C 3.684460 2.727430 5.309364 4.656323 2.959365 18 H 4.608879 2.131313 6.006026 4.926946 2.727484 19 H 4.857657 1.801657 4.728758 2.457158 1.080658 11 12 13 14 15 11 H 0.000000 12 H 2.493013 0.000000 13 H 2.451449 4.765134 0.000000 14 O 5.073341 5.256003 5.258490 0.000000 15 S 3.918918 3.886801 4.663794 1.419560 0.000000 16 O 2.778723 3.272095 3.779669 2.617122 1.427617 17 C 2.647450 4.574846 1.080506 4.440541 3.967193 18 H 3.727403 5.561493 1.801957 4.580597 4.435041 19 H 5.610166 5.912627 5.117883 3.413438 3.833163 16 17 18 19 16 O 0.000000 17 C 3.368385 0.000000 18 H 4.079718 1.080485 0.000000 19 H 4.663214 4.037998 3.748447 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244497 -1.378080 1.426906 2 6 0 0.461188 -0.035777 1.370365 3 6 0 -0.520125 0.868977 0.728033 4 6 0 -1.462090 0.240297 -0.235457 5 6 0 -1.435999 -1.232791 -0.316571 6 6 0 -0.724025 -1.995881 0.545459 7 1 0 -1.274853 2.868088 0.640503 8 1 0 0.848834 -2.029798 2.057332 9 1 0 1.211512 0.443117 2.007429 10 6 0 -0.558348 2.171038 1.051039 11 1 0 -2.067445 -1.685299 -1.083184 12 1 0 -0.790508 -3.081628 0.540026 13 1 0 -2.985768 0.499489 -1.710071 14 8 0 2.113617 1.147717 -0.602015 15 16 0 1.486840 -0.124706 -0.545108 16 8 0 0.548877 -0.798921 -1.384006 17 6 0 -2.304375 0.950308 -1.002993 18 1 0 -2.364848 2.028988 -0.987477 19 1 0 0.129340 2.633432 1.744653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3298597 1.1273882 0.9429149 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4429346294 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) = 0.138026255082E-01 A.U. after 20 cycles NFock= 19 Conv=0.47D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=7.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.98D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.94D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.97D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.93D-07 Max=4.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.68D-08 Max=1.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.17D-09 Max=3.43D-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 -- -1.17910 -1.10722 -1.08374 -1.01962 -0.99832 Alpha occ. eigenvalues -- -0.91006 -0.84816 -0.77513 -0.73669 -0.71939 Alpha occ. eigenvalues -- -0.63681 -0.61156 -0.60167 -0.57983 -0.53998 Alpha occ. eigenvalues -- -0.53777 -0.52937 -0.52438 -0.51184 -0.49253 Alpha occ. eigenvalues -- -0.46731 -0.45685 -0.43839 -0.42977 -0.42813 Alpha occ. eigenvalues -- -0.40540 -0.38613 -0.34302 -0.31031 Alpha virt. eigenvalues -- -0.04033 -0.00077 0.02319 0.03598 0.04144 Alpha virt. eigenvalues -- 0.08587 0.11409 0.12956 0.13409 0.14705 Alpha virt. eigenvalues -- 0.15912 0.17469 0.18783 0.19236 0.20239 Alpha virt. eigenvalues -- 0.20565 0.21211 0.21363 0.21627 0.22044 Alpha virt. eigenvalues -- 0.22257 0.22419 0.23451 0.30486 0.31196 Alpha virt. eigenvalues -- 0.31799 0.32518 0.35385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.077456 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.976140 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.972693 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.018762 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.229908 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.839476 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854596 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.827849 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.324453 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850823 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841210 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841111 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.633027 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.818106 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621506 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.336146 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840880 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838840 Mulliken charges: 1 1 C -0.077456 2 C -0.257019 3 C 0.023860 4 C 0.027307 5 C -0.018762 6 C -0.229908 7 H 0.160524 8 H 0.145404 9 H 0.172151 10 C -0.324453 11 H 0.149177 12 H 0.158790 13 H 0.158889 14 O -0.633027 15 S 1.181894 16 O -0.621506 17 C -0.336146 18 H 0.159120 19 H 0.161160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067948 2 C -0.084868 3 C 0.023860 4 C 0.027307 5 C 0.130415 6 C -0.071118 10 C -0.002769 14 O -0.633027 15 S 1.181894 16 O -0.621506 17 C -0.018137 APT charges: 1 1 C -0.077456 2 C -0.257019 3 C 0.023860 4 C 0.027307 5 C -0.018762 6 C -0.229908 7 H 0.160524 8 H 0.145404 9 H 0.172151 10 C -0.324453 11 H 0.149177 12 H 0.158790 13 H 0.158889 14 O -0.633027 15 S 1.181894 16 O -0.621506 17 C -0.336146 18 H 0.159120 19 H 0.161160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067948 2 C -0.084868 3 C 0.023860 4 C 0.027307 5 C 0.130415 6 C -0.071118 10 C -0.002769 14 O -0.633027 15 S 1.181894 16 O -0.621506 17 C -0.018137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9321 Y= -0.9000 Z= 2.2275 Tot= 2.5770 N-N= 3.504429346294D+02 E-N=-6.290278086926D+02 KE=-3.461352432855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.372 18.576 113.881 28.824 0.717 63.045 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 -0.010946519 -0.013822945 0.002338923 2 6 -0.008643829 0.004916053 0.016977561 3 6 -0.007698426 0.005238271 0.003061637 4 6 -0.003855356 0.002219620 0.000806416 5 6 -0.005479331 0.001733828 -0.002808596 6 6 0.003559143 -0.003046837 0.010529200 7 1 0.000053533 0.000116177 -0.000256884 8 1 -0.000239497 -0.000120231 0.000387778 9 1 -0.000268429 0.000833731 0.002771452 10 6 -0.000709385 -0.000011034 0.000346056 11 1 -0.000000337 -0.000094880 -0.000261991 12 1 -0.000087843 0.000073843 0.000107120 13 1 -0.000005830 -0.000000338 -0.000003113 14 8 0.003696605 0.004742064 -0.001455776 15 16 0.029385253 0.000464511 -0.023118214 16 8 0.001181758 -0.003464126 -0.009716028 17 6 -0.000228905 0.000155138 0.000294374 18 1 0.000098467 0.000016629 -0.000115387 19 1 0.000188928 0.000050528 0.000115474 ------------------------------------------------------------------- Cartesian Forces: Max 0.029385253 RMS 0.006685530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035570695 RMS 0.004554600 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00016 0.00173 0.00551 0.00906 0.01227 Eigenvalues --- 0.01437 0.01627 0.01638 0.01751 0.01830 Eigenvalues --- 0.01922 0.02039 0.02416 0.02791 0.03808 Eigenvalues --- 0.04348 0.04437 0.04481 0.06093 0.07612 Eigenvalues --- 0.07762 0.08545 0.08600 0.09306 0.10462 Eigenvalues --- 0.10499 0.10784 0.10817 0.10897 0.13150 Eigenvalues --- 0.14909 0.15394 0.17564 0.26029 0.26107 Eigenvalues --- 0.26834 0.26854 0.26979 0.27735 0.27925 Eigenvalues --- 0.28017 0.33523 0.36295 0.37009 0.40302 Eigenvalues --- 0.46312 0.52017 0.59717 0.65231 0.75323 Eigenvalues --- 0.76305 Eigenvectors required to have negative eigenvalues: R13 D34 D31 D41 D1 1 0.61991 -0.25439 -0.25069 0.22893 -0.19758 R6 D11 D35 D32 D12 1 0.18257 0.16069 -0.15715 -0.15346 0.15287 RFO step: Lambda0=6.696910019D-03 Lambda=-1.63342259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.06020624 RMS(Int)= 0.00402623 Iteration 2 RMS(Cart)= 0.00443218 RMS(Int)= 0.00077375 Iteration 3 RMS(Cart)= 0.00001233 RMS(Int)= 0.00077367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57165 0.01244 0.00000 0.01361 0.01365 2.58530 R2 2.73629 -0.00598 0.00000 -0.01989 -0.02001 2.71628 R3 2.05919 0.00020 0.00000 0.00069 0.00069 2.05988 R4 2.79919 0.00673 0.00000 0.00085 0.00124 2.80043 R5 2.06852 0.00196 0.00000 -0.00163 -0.00163 2.06689 R6 4.10941 0.03557 0.00000 0.08391 0.08411 4.19352 R7 2.80982 0.00088 0.00000 -0.00046 0.00012 2.80994 R8 2.53615 0.00021 0.00000 -0.00088 -0.00088 2.53527 R9 2.78839 0.00299 0.00000 0.00648 0.00662 2.79501 R10 2.53722 0.00006 0.00000 -0.00095 -0.00095 2.53627 R11 2.55799 0.00799 0.00000 0.01630 0.01614 2.57413 R12 2.06247 0.00024 0.00000 -0.00169 -0.00169 2.06079 R13 4.33707 0.01290 0.00000 -0.23426 -0.23474 4.10234 R14 2.05563 -0.00007 0.00000 -0.00094 -0.00094 2.05469 R15 2.04213 0.00016 0.00000 -0.00042 -0.00042 2.04171 R16 2.04215 0.00021 0.00000 -0.00047 -0.00047 2.04168 R17 2.04186 0.00001 0.00000 0.00010 0.00010 2.04197 R18 2.68258 0.00591 0.00000 0.00571 0.00571 2.68829 R19 2.69781 0.00998 0.00000 0.01998 0.01948 2.71729 R20 2.04182 0.00001 0.00000 0.00067 0.00067 2.04249 A1 2.09678 -0.00098 0.00000 -0.00190 -0.00315 2.09363 A2 2.12428 0.00054 0.00000 -0.00678 -0.00632 2.11796 A3 2.05778 0.00039 0.00000 0.00618 0.00662 2.06440 A4 2.11180 -0.00081 0.00000 -0.01355 -0.01543 2.09638 A5 2.11356 -0.00022 0.00000 -0.00397 -0.00440 2.10916 A6 1.64222 0.00218 0.00000 0.03146 0.03215 1.67437 A7 2.02558 -0.00006 0.00000 0.00130 0.00144 2.02702 A8 1.52626 0.00265 0.00000 0.01916 0.01954 1.54580 A9 1.77954 -0.00087 0.00000 0.00758 0.00703 1.78658 A10 2.02910 -0.00094 0.00000 -0.00562 -0.00713 2.02197 A11 2.10260 0.00073 0.00000 0.00325 0.00401 2.10661 A12 2.15092 0.00021 0.00000 0.00237 0.00310 2.15402 A13 2.03368 -0.00015 0.00000 -0.00347 -0.00537 2.02831 A14 2.14631 -0.00012 0.00000 0.00434 0.00528 2.15159 A15 2.10320 0.00027 0.00000 -0.00088 0.00006 2.10326 A16 2.13778 0.00115 0.00000 -0.01216 -0.01609 2.12169 A17 2.02896 -0.00055 0.00000 0.00612 0.00805 2.03701 A18 1.42238 0.00303 0.00000 0.07579 0.07663 1.49902 A19 2.11518 -0.00077 0.00000 0.00348 0.00418 2.11936 A20 1.51865 0.00292 0.00000 0.05420 0.05583 1.57448 A21 1.82560 -0.00291 0.00000 -0.09062 -0.09130 1.73430 A22 2.09318 0.00022 0.00000 -0.00775 -0.00939 2.08379 A23 2.05984 -0.00015 0.00000 0.00936 0.00975 2.06958 A24 2.12627 -0.00005 0.00000 -0.00524 -0.00486 2.12141 A25 2.15706 -0.00003 0.00000 0.00025 0.00025 2.15731 A26 2.15493 -0.00003 0.00000 -0.00049 -0.00049 2.15445 A27 1.97117 0.00007 0.00000 0.00023 0.00023 1.97140 A28 1.77920 0.00597 0.00000 0.01824 0.01714 1.79635 A29 1.79982 -0.00916 0.00000 -0.04817 -0.04885 1.75098 A30 2.33208 0.00114 0.00000 -0.02359 -0.02443 2.30765 A31 1.96513 0.00406 0.00000 0.05285 0.05201 2.01714 A32 2.15205 -0.00001 0.00000 0.00094 0.00093 2.15298 A33 2.15896 0.00003 0.00000 -0.00137 -0.00137 2.15759 A34 1.97212 -0.00002 0.00000 0.00047 0.00047 1.97259 D1 0.31414 0.00371 0.00000 0.09710 0.09685 0.41100 D2 -3.10819 -0.00096 0.00000 0.02820 0.02821 -3.07998 D3 -1.24756 -0.00064 0.00000 0.05673 0.05652 -1.19104 D4 -2.92962 0.00321 0.00000 0.06817 0.06811 -2.86151 D5 -0.06877 -0.00146 0.00000 -0.00072 -0.00053 -0.06930 D6 1.79186 -0.00114 0.00000 0.02780 0.02778 1.81964 D7 -0.02477 -0.00062 0.00000 0.00649 0.00662 -0.01815 D8 3.02388 -0.00039 0.00000 -0.03707 -0.03710 2.98678 D9 -3.06803 -0.00016 0.00000 0.03506 0.03522 -3.03281 D10 -0.01938 0.00007 0.00000 -0.00850 -0.00850 -0.02788 D11 -0.36221 -0.00349 0.00000 -0.07422 -0.07383 -0.43604 D12 2.74434 -0.00319 0.00000 -0.07431 -0.07415 2.67019 D13 3.04664 0.00097 0.00000 -0.00797 -0.00756 3.03908 D14 -0.12999 0.00127 0.00000 -0.00806 -0.00788 -0.13787 D15 1.26517 0.00065 0.00000 -0.02590 -0.02517 1.24000 D16 -1.91146 0.00094 0.00000 -0.02599 -0.02549 -1.93695 D17 -2.87478 -0.00053 0.00000 -0.08036 -0.08058 -2.95536 D18 0.95356 0.00003 0.00000 -0.03375 -0.03343 0.92013 D19 1.29819 0.00015 0.00000 -0.06758 -0.06704 1.23115 D20 -1.15666 0.00072 0.00000 -0.02096 -0.01989 -1.17654 D21 -0.72822 -0.00030 0.00000 -0.07342 -0.07336 -0.80158 D22 3.10012 0.00026 0.00000 -0.02680 -0.02620 3.07391 D23 0.13424 0.00041 0.00000 -0.04207 -0.04193 0.09231 D24 -3.00861 0.00024 0.00000 -0.04796 -0.04803 -3.05663 D25 -2.97124 0.00010 0.00000 -0.04199 -0.04162 -3.01286 D26 0.16910 -0.00008 0.00000 -0.04788 -0.04771 0.12138 D27 -3.10253 -0.00035 0.00000 -0.00445 -0.00430 -3.10683 D28 0.04649 -0.00009 0.00000 -0.00331 -0.00316 0.04332 D29 0.00149 -0.00005 0.00000 -0.00471 -0.00485 -0.00337 D30 -3.13268 0.00020 0.00000 -0.00357 -0.00371 -3.13640 D31 0.14035 0.00285 0.00000 0.14657 0.14592 0.28628 D32 -3.05491 -0.00063 0.00000 0.09273 0.09241 -2.96250 D33 -1.27210 -0.00243 0.00000 0.02711 0.02743 -1.24467 D34 -3.00001 0.00302 0.00000 0.15230 0.15183 -2.84818 D35 0.08791 -0.00047 0.00000 0.09846 0.09831 0.18622 D36 1.87072 -0.00226 0.00000 0.03284 0.03334 1.90406 D37 3.13335 0.00009 0.00000 -0.00005 0.00007 3.13341 D38 0.00423 0.00022 0.00000 -0.00444 -0.00432 -0.00010 D39 -0.00955 -0.00009 0.00000 -0.00617 -0.00628 -0.01583 D40 -3.13868 0.00004 0.00000 -0.01056 -0.01067 3.13384 D41 -0.20601 -0.00295 0.00000 -0.13182 -0.13118 -0.33719 D42 3.03216 -0.00319 0.00000 -0.08735 -0.08690 2.94525 D43 2.99185 0.00069 0.00000 -0.07542 -0.07522 2.91664 D44 -0.05316 0.00045 0.00000 -0.03094 -0.03094 -0.08411 D45 1.15446 0.00240 0.00000 -0.00264 -0.00286 1.15160 D46 -1.89055 0.00217 0.00000 0.04184 0.04141 -1.84914 D47 1.07380 -0.00022 0.00000 -0.04891 -0.04744 1.02637 D48 -1.08128 -0.00028 0.00000 -0.01264 -0.01533 -1.09660 D49 3.08157 0.00000 0.00000 -0.02216 -0.02335 3.05822 D50 0.06800 -0.00043 0.00000 0.02959 0.02983 0.09783 D51 -2.04450 0.00042 0.00000 0.08031 0.07972 -1.96479 Item Value Threshold Converged? Maximum Force 0.035571 0.000450 NO RMS Force 0.004555 0.000300 NO Maximum Displacement 0.317968 0.001800 NO RMS Displacement 0.060907 0.001200 NO Predicted change in Energy=-3.030509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021727 -1.392745 1.440482 2 6 0 0.363354 -0.069049 1.387887 3 6 0 -0.511699 0.897219 0.683114 4 6 0 -1.375830 0.329540 -0.385556 5 6 0 -1.348955 -1.141722 -0.534798 6 6 0 -0.851912 -1.948689 0.443596 7 1 0 -1.172452 2.928091 0.579759 8 1 0 0.490938 -2.071675 2.152585 9 1 0 1.071774 0.356199 2.104543 10 6 0 -0.530970 2.190401 1.039794 11 1 0 -1.838715 -1.553903 -1.417679 12 1 0 -0.992924 -3.026504 0.418299 13 1 0 -2.776649 0.670415 -1.962037 14 8 0 2.235041 1.044148 -0.514164 15 16 0 1.587304 -0.221115 -0.456913 16 8 0 0.650184 -0.867484 -1.335347 17 6 0 -2.153780 1.080897 -1.180275 18 1 0 -2.217489 2.157605 -1.110631 19 1 0 0.100027 2.604217 1.813024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368081 0.000000 3 C 2.470240 1.481923 0.000000 4 C 2.872950 2.515697 1.486956 0.000000 5 C 2.417336 2.789148 2.518251 1.479056 0.000000 6 C 1.437394 2.429322 2.876162 2.480385 1.362169 7 H 4.564705 3.463325 2.138158 2.779508 4.223360 8 H 1.090044 2.147452 3.461063 3.961416 3.387041 9 H 2.145316 1.093751 2.195575 3.491715 3.881987 10 C 3.647597 2.454811 1.341608 2.491629 3.775114 11 H 3.414132 3.863301 3.490315 2.197020 1.090521 12 H 2.177968 3.395016 3.961983 3.472151 2.141858 13 H 4.864635 4.650636 3.489736 2.136301 2.712777 14 O 3.828557 2.891404 2.999940 3.683150 4.198033 15 S 2.724675 2.219113 2.637451 3.014710 3.078181 16 O 2.894146 2.852328 2.922043 2.537657 2.170862 17 C 4.209525 3.775420 2.490459 1.342134 2.450392 18 H 4.911950 4.226267 2.777736 2.139147 3.459985 19 H 4.015049 2.719638 2.136527 3.490854 4.652298 6 7 8 9 10 6 C 0.000000 7 H 4.889200 0.000000 8 H 2.176928 5.498937 0.000000 9 H 3.431009 3.738468 2.496848 0.000000 10 C 4.194106 1.080425 4.521934 2.658341 0.000000 11 H 2.143357 4.951963 4.294433 4.952321 4.665745 12 H 1.087294 5.959489 2.474125 4.306864 5.274065 13 H 4.043685 3.759159 5.926744 5.607688 4.045296 14 O 4.404958 4.044368 4.456658 2.946878 3.373351 15 S 3.121731 4.313751 3.381726 2.675840 3.541557 16 O 2.567087 4.625584 3.693387 3.675321 4.048096 17 C 3.675624 2.733651 5.295394 4.660409 2.965336 18 H 4.598052 2.131471 5.989238 4.939804 2.733084 19 H 4.848760 1.801399 4.704474 2.466345 1.080410 11 12 13 14 15 11 H 0.000000 12 H 2.500946 0.000000 13 H 2.474598 4.744986 0.000000 14 O 4.915455 5.278205 5.230014 0.000000 15 S 3.799605 3.910726 4.701522 1.422580 0.000000 16 O 2.583132 3.230549 3.808026 2.615426 1.437926 17 C 2.664170 4.557826 1.080561 4.439234 4.026686 18 H 3.743400 5.541857 1.802578 4.628237 4.534546 19 H 5.611249 5.902950 5.125030 3.522486 3.917539 16 17 18 19 16 O 0.000000 17 C 3.417961 0.000000 18 H 4.174352 1.080837 0.000000 19 H 4.718858 4.044748 3.757406 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233276 -1.326191 1.503627 2 6 0 0.397569 0.027759 1.396506 3 6 0 -0.625103 0.848494 0.706120 4 6 0 -1.453500 0.137613 -0.303555 5 6 0 -1.242303 -1.322331 -0.411096 6 6 0 -0.602967 -2.024155 0.565734 7 1 0 -1.547767 2.772879 0.575166 8 1 0 0.816933 -1.913986 2.212173 9 1 0 1.075029 0.565194 2.066210 10 6 0 -0.796701 2.140160 1.025593 11 1 0 -1.712024 -1.824548 -1.257486 12 1 0 -0.603813 -3.111375 0.578455 13 1 0 -2.953398 0.240583 -1.821279 14 8 0 2.025097 1.304927 -0.623447 15 16 0 1.550187 -0.030245 -0.498902 16 8 0 0.667909 -0.821843 -1.312897 17 6 0 -2.355960 0.754673 -1.082096 18 1 0 -2.555854 1.816063 -1.040827 19 1 0 -0.192013 2.658300 1.755777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3137232 1.1147543 0.9388638 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 349.9253490467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998983 0.009987 0.019980 -0.039163 Ang= 5.17 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) = 0.107013042089E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0003 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 -0.005823697 -0.008531105 0.000695070 2 6 -0.007811954 0.003933791 0.013360114 3 6 -0.003891862 0.002956147 0.001362776 4 6 -0.002401859 0.001651086 -0.000165202 5 6 -0.005020262 0.001999532 -0.000812101 6 6 0.002485877 -0.002927741 0.006714045 7 1 0.000050932 0.000050110 -0.000148402 8 1 -0.000149077 -0.000098619 0.000164060 9 1 0.000064055 0.000571322 0.001231540 10 6 -0.000366147 -0.000054404 -0.000023506 11 1 -0.000436050 -0.000039243 -0.000018429 12 1 -0.000085203 0.000065459 0.000154149 13 1 0.000004863 -0.000008270 0.000004874 14 8 0.002116347 0.002653703 -0.000793538 15 16 0.019108973 0.000289217 -0.015104723 16 8 0.001899157 -0.002462167 -0.006900254 17 6 0.000065624 -0.000061923 0.000277710 18 1 0.000080353 0.000002266 -0.000060960 19 1 0.000109929 0.000010839 0.000062776 ------------------------------------------------------------------- Cartesian Forces: Max 0.019108973 RMS 0.004494362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023011730 RMS 0.002924389 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.00038 0.00175 0.00555 0.00906 0.01236 Eigenvalues --- 0.01442 0.01622 0.01638 0.01753 0.01834 Eigenvalues --- 0.01923 0.02044 0.02415 0.02789 0.03802 Eigenvalues --- 0.04341 0.04437 0.04479 0.06084 0.07597 Eigenvalues --- 0.07755 0.08545 0.08600 0.09291 0.10446 Eigenvalues --- 0.10479 0.10777 0.10810 0.10890 0.13078 Eigenvalues --- 0.14881 0.15384 0.17563 0.26026 0.26106 Eigenvalues --- 0.26834 0.26854 0.26977 0.27730 0.27925 Eigenvalues --- 0.28017 0.33492 0.36263 0.36976 0.40291 Eigenvalues --- 0.46291 0.52011 0.59656 0.65148 0.75322 Eigenvalues --- 0.76302 Eigenvectors required to have negative eigenvalues: R13 D34 D31 D41 D1 1 0.64517 -0.24234 -0.24090 0.22668 -0.19954 R6 D11 D12 D42 D4 1 0.18143 0.16966 0.16063 0.15836 -0.14423 RFO step: Lambda0=6.169144669D-03 Lambda=-7.73484605D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.05437399 RMS(Int)= 0.00535595 Iteration 2 RMS(Cart)= 0.00565463 RMS(Int)= 0.00069258 Iteration 3 RMS(Cart)= 0.00001893 RMS(Int)= 0.00069234 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58530 0.00787 0.00000 0.01438 0.01450 2.59980 R2 2.71628 -0.00359 0.00000 -0.02011 -0.02015 2.69613 R3 2.05988 0.00010 0.00000 0.00049 0.00049 2.06037 R4 2.80043 0.00386 0.00000 0.00060 0.00098 2.80141 R5 2.06689 0.00107 0.00000 -0.00188 -0.00188 2.06501 R6 4.19352 0.02301 0.00000 0.05096 0.05095 4.24447 R7 2.80994 0.00053 0.00000 0.00036 0.00100 2.81094 R8 2.53527 -0.00002 0.00000 -0.00088 -0.00088 2.53439 R9 2.79501 0.00192 0.00000 0.00659 0.00677 2.80179 R10 2.53627 -0.00026 0.00000 -0.00144 -0.00144 2.53482 R11 2.57413 0.00595 0.00000 0.01813 0.01797 2.59209 R12 2.06079 0.00023 0.00000 -0.00122 -0.00122 2.05957 R13 4.10234 0.00954 0.00000 -0.25208 -0.25244 3.84989 R14 2.05469 -0.00006 0.00000 -0.00150 -0.00150 2.05318 R15 2.04171 0.00007 0.00000 -0.00052 -0.00052 2.04118 R16 2.04168 0.00011 0.00000 -0.00042 -0.00042 2.04126 R17 2.04197 0.00000 0.00000 0.00010 0.00010 2.04206 R18 2.68829 0.00336 0.00000 0.00512 0.00512 2.69341 R19 2.71729 0.00671 0.00000 0.02077 0.02013 2.73742 R20 2.04249 -0.00001 0.00000 0.00067 0.00067 2.04315 A1 2.09363 -0.00053 0.00000 -0.00353 -0.00449 2.08914 A2 2.11796 0.00036 0.00000 -0.00595 -0.00555 2.11240 A3 2.06440 0.00017 0.00000 0.00712 0.00750 2.07189 A4 2.09638 -0.00041 0.00000 -0.01376 -0.01527 2.08111 A5 2.10916 -0.00015 0.00000 -0.00430 -0.00457 2.10459 A6 1.67437 0.00118 0.00000 0.02612 0.02680 1.70117 A7 2.02702 -0.00005 0.00000 0.00169 0.00201 2.02903 A8 1.54580 0.00135 0.00000 0.01384 0.01412 1.55992 A9 1.78658 -0.00075 0.00000 0.00718 0.00663 1.79321 A10 2.02197 -0.00037 0.00000 -0.00775 -0.00909 2.01288 A11 2.10661 0.00045 0.00000 0.00527 0.00595 2.11256 A12 2.15402 -0.00009 0.00000 0.00245 0.00310 2.15712 A13 2.02831 -0.00011 0.00000 -0.00731 -0.00893 2.01938 A14 2.15159 -0.00007 0.00000 0.00647 0.00727 2.15886 A15 2.10326 0.00017 0.00000 0.00079 0.00159 2.10485 A16 2.12169 0.00057 0.00000 -0.01725 -0.02086 2.10082 A17 2.03701 -0.00033 0.00000 0.00787 0.00941 2.04642 A18 1.49902 0.00169 0.00000 0.07398 0.07474 1.57376 A19 2.11936 -0.00043 0.00000 0.00385 0.00443 2.12379 A20 1.57448 0.00174 0.00000 0.05242 0.05391 1.62840 A21 1.73430 -0.00170 0.00000 -0.07926 -0.07993 1.65436 A22 2.08379 -0.00007 0.00000 -0.01197 -0.01337 2.07042 A23 2.06958 -0.00001 0.00000 0.01140 0.01181 2.08139 A24 2.12141 0.00013 0.00000 -0.00391 -0.00354 2.11787 A25 2.15731 -0.00002 0.00000 0.00032 0.00032 2.15763 A26 2.15445 -0.00004 0.00000 -0.00073 -0.00073 2.15372 A27 1.97140 0.00005 0.00000 0.00039 0.00039 1.97179 A28 1.79635 0.00320 0.00000 0.00997 0.00919 1.80554 A29 1.75098 -0.00538 0.00000 -0.04084 -0.04162 1.70936 A30 2.30765 0.00080 0.00000 -0.02269 -0.02355 2.28410 A31 2.01714 0.00200 0.00000 0.04545 0.04478 2.06192 A32 2.15298 -0.00001 0.00000 0.00102 0.00101 2.15399 A33 2.15759 0.00000 0.00000 -0.00158 -0.00158 2.15601 A34 1.97259 0.00001 0.00000 0.00059 0.00059 1.97317 D1 0.41100 0.00152 0.00000 0.08219 0.08193 0.49293 D2 -3.07998 -0.00052 0.00000 0.02790 0.02788 -3.05210 D3 -1.19104 -0.00068 0.00000 0.05254 0.05231 -1.13873 D4 -2.86151 0.00148 0.00000 0.06137 0.06132 -2.80019 D5 -0.06930 -0.00055 0.00000 0.00707 0.00727 -0.06203 D6 1.81964 -0.00072 0.00000 0.03172 0.03170 1.85134 D7 -0.01815 -0.00026 0.00000 0.01127 0.01146 -0.00669 D8 2.98678 0.00010 0.00000 -0.02537 -0.02526 2.96152 D9 -3.03281 -0.00023 0.00000 0.03240 0.03254 -3.00027 D10 -0.02788 0.00012 0.00000 -0.00423 -0.00418 -0.03206 D11 -0.43604 -0.00146 0.00000 -0.06128 -0.06087 -0.49691 D12 2.67019 -0.00139 0.00000 -0.06229 -0.06215 2.60805 D13 3.03908 0.00050 0.00000 -0.00847 -0.00802 3.03106 D14 -0.13787 0.00057 0.00000 -0.00948 -0.00930 -0.14716 D15 1.24000 0.00067 0.00000 -0.02354 -0.02272 1.21728 D16 -1.93695 0.00074 0.00000 -0.02455 -0.02400 -1.96095 D17 -2.95536 -0.00007 0.00000 -0.07657 -0.07674 -3.03210 D18 0.92013 0.00025 0.00000 -0.03341 -0.03312 0.88702 D19 1.23115 0.00017 0.00000 -0.06501 -0.06436 1.16678 D20 -1.17654 0.00049 0.00000 -0.02186 -0.02074 -1.19728 D21 -0.80158 -0.00004 0.00000 -0.07054 -0.07043 -0.87201 D22 3.07391 0.00028 0.00000 -0.02739 -0.02681 3.04710 D23 0.09231 0.00016 0.00000 -0.04270 -0.04258 0.04973 D24 -3.05663 -0.00004 0.00000 -0.05046 -0.05060 -3.10723 D25 -3.01286 0.00008 0.00000 -0.04172 -0.04133 -3.05418 D26 0.12138 -0.00012 0.00000 -0.04947 -0.04934 0.07204 D27 -3.10683 -0.00016 0.00000 -0.00494 -0.00477 -3.11161 D28 0.04332 0.00000 0.00000 -0.00347 -0.00330 0.04002 D29 -0.00337 -0.00009 0.00000 -0.00624 -0.00640 -0.00977 D30 -3.13640 0.00006 0.00000 -0.00476 -0.00493 -3.14132 D31 0.28628 0.00135 0.00000 0.13654 0.13585 0.42213 D32 -2.96250 -0.00063 0.00000 0.07932 0.07897 -2.88354 D33 -1.24467 -0.00170 0.00000 0.02746 0.02749 -1.21718 D34 -2.84818 0.00154 0.00000 0.14404 0.14357 -2.70461 D35 0.18622 -0.00044 0.00000 0.08682 0.08669 0.27291 D36 1.90406 -0.00150 0.00000 0.03496 0.03521 1.93927 D37 3.13341 0.00010 0.00000 0.00089 0.00105 3.13447 D38 -0.00010 0.00019 0.00000 -0.00294 -0.00278 -0.00288 D39 -0.01583 -0.00010 0.00000 -0.00721 -0.00738 -0.02321 D40 3.13384 -0.00002 0.00000 -0.01105 -0.01121 3.12263 D41 -0.33719 -0.00137 0.00000 -0.12304 -0.12230 -0.45949 D42 2.94525 -0.00172 0.00000 -0.08649 -0.08599 2.85926 D43 2.91664 0.00070 0.00000 -0.06329 -0.06305 2.85358 D44 -0.08411 0.00034 0.00000 -0.02674 -0.02675 -0.11085 D45 1.15160 0.00167 0.00000 -0.00305 -0.00307 1.14854 D46 -1.84914 0.00131 0.00000 0.03351 0.03324 -1.81590 D47 1.02637 -0.00005 0.00000 -0.04667 -0.04545 0.98092 D48 -1.09660 -0.00040 0.00000 -0.02210 -0.02448 -1.12108 D49 3.05822 -0.00013 0.00000 -0.02784 -0.02880 3.02942 D50 0.09783 -0.00035 0.00000 0.03296 0.03325 0.13108 D51 -1.96479 0.00030 0.00000 0.07957 0.07922 -1.88557 Item Value Threshold Converged? Maximum Force 0.023012 0.000450 NO RMS Force 0.002924 0.000300 NO Maximum Displacement 0.309778 0.001800 NO RMS Displacement 0.055731 0.001200 NO Predicted change in Energy=-5.882601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019554 -1.382570 1.463283 2 6 0 0.375095 -0.067364 1.378508 3 6 0 -0.499216 0.907648 0.683835 4 6 0 -1.353987 0.341064 -0.393646 5 6 0 -1.263882 -1.126947 -0.580867 6 6 0 -0.861724 -1.934419 0.452454 7 1 0 -1.168035 2.936056 0.594819 8 1 0 0.409526 -2.051131 2.210058 9 1 0 1.085861 0.347301 2.097520 10 6 0 -0.528083 2.196541 1.053404 11 1 0 -1.674788 -1.538642 -1.502546 12 1 0 -1.032108 -3.007253 0.430674 13 1 0 -2.792575 0.661588 -1.939996 14 8 0 2.213880 1.031976 -0.615441 15 16 0 1.610119 -0.252847 -0.488350 16 8 0 0.626280 -0.923609 -1.313285 17 6 0 -2.178229 1.077048 -1.154060 18 1 0 -2.293905 2.146678 -1.046914 19 1 0 0.094300 2.604729 1.836234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375756 0.000000 3 C 2.466316 1.482443 0.000000 4 C 2.863531 2.509396 1.487487 0.000000 5 C 2.406708 2.765522 2.514709 1.482641 0.000000 6 C 1.426731 2.423467 2.874420 2.477101 1.371676 7 H 4.552337 3.466403 2.137681 2.783097 4.230770 8 H 1.090302 2.151277 3.451020 3.951184 3.382850 9 H 2.148641 1.092755 2.196580 3.486949 3.855964 10 C 3.638220 2.459002 1.341142 2.493766 3.775952 11 H 3.400043 3.829772 3.485192 2.205871 1.089876 12 H 2.175118 3.394343 3.959105 3.463284 2.147670 13 H 4.842574 4.645210 3.493498 2.136227 2.717166 14 O 3.890932 2.926689 3.010725 3.640910 4.093528 15 S 2.782262 2.246074 2.677697 3.024504 3.005410 16 O 2.887400 2.835843 2.934064 2.523211 2.037276 17 C 4.190475 3.773996 2.495123 1.341371 2.454012 18 H 4.891764 4.231810 2.784169 2.137861 3.463346 19 H 4.006322 2.725516 2.135502 3.492003 4.648918 6 7 8 9 10 6 C 0.000000 7 H 4.882173 0.000000 8 H 2.172296 5.474462 0.000000 9 H 3.421342 3.746974 2.494508 0.000000 10 C 4.187754 1.080148 4.501076 2.667337 0.000000 11 H 2.154005 4.967762 4.288408 4.913089 4.668983 12 H 1.086499 5.947129 2.481671 4.303163 5.265103 13 H 4.023835 3.773277 5.902139 5.607368 4.055175 14 O 4.404456 4.065415 4.554633 3.016846 3.414618 15 S 3.134135 4.365833 3.457840 2.705873 3.598391 16 O 2.520660 4.664487 3.705703 3.668791 4.082782 17 C 3.658279 2.744992 5.272501 4.664718 2.974751 18 H 4.577619 2.141492 5.961377 4.954598 2.744439 19 H 4.840733 1.801215 4.681469 2.479404 1.080186 11 12 13 14 15 11 H 0.000000 12 H 2.511413 0.000000 13 H 2.506356 4.709534 0.000000 14 O 4.745184 5.286414 5.191938 0.000000 15 S 3.670487 3.925904 4.725165 1.425289 0.000000 16 O 2.389351 3.183272 3.820233 2.613767 1.448579 17 C 2.686397 4.528409 1.080612 4.425242 4.069813 18 H 3.764637 5.508031 1.803264 4.663566 4.616397 19 H 5.607553 5.893958 5.135149 3.602343 3.983358 16 17 18 19 16 O 0.000000 17 C 3.448660 0.000000 18 H 4.245597 1.081189 0.000000 19 H 4.759375 4.054634 3.771720 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228378 -1.284470 1.558179 2 6 0 0.344726 0.078532 1.411911 3 6 0 -0.711525 0.821443 0.683864 4 6 0 -1.432632 0.043868 -0.359208 5 6 0 -1.043381 -1.381418 -0.482770 6 6 0 -0.483371 -2.042058 0.580921 7 1 0 -1.782354 2.663640 0.512637 8 1 0 0.786034 -1.816652 2.329256 9 1 0 0.955806 0.661945 2.104966 10 6 0 -1.003961 2.092345 0.996834 11 1 0 -1.361733 -1.909586 -1.381391 12 1 0 -0.430029 -3.126912 0.607891 13 1 0 -2.907480 -0.007061 -1.903778 14 8 0 1.917415 1.440613 -0.646461 15 16 0 1.590201 0.066366 -0.457178 16 8 0 0.764327 -0.828167 -1.242112 17 6 0 -2.390885 0.560378 -1.142946 18 1 0 -2.723483 1.587311 -1.081659 19 1 0 -0.478010 2.654181 1.754803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3060047 1.1111586 0.9400852 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.0001261429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999157 0.008104 0.016141 -0.036853 Ang= 4.70 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) = 0.104517424926E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0003 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 -0.003797190 -0.007752734 -0.001278515 2 6 -0.004774655 0.004966636 0.008723880 3 6 -0.002024759 0.001447299 0.000588863 4 6 -0.001785374 0.002162794 -0.000476514 5 6 -0.003061047 0.003529722 -0.003414074 6 6 0.003951357 -0.004215067 0.007607384 7 1 0.000084474 0.000001478 -0.000098286 8 1 -0.000230689 -0.000050841 0.000108001 9 1 -0.000010798 0.000493121 0.000532853 10 6 -0.000162368 -0.000139919 -0.000422279 11 1 -0.001888452 -0.000191919 0.000181086 12 1 -0.000300378 0.000117353 0.000366135 13 1 -0.000000374 -0.000015518 0.000025801 14 8 0.001426914 0.001587993 -0.000163130 15 16 0.013002034 0.001701256 -0.006366634 16 8 -0.001045782 -0.003336055 -0.006259413 17 6 0.000447329 -0.000270579 0.000365037 18 1 0.000116396 -0.000002159 -0.000050620 19 1 0.000053361 -0.000032860 0.000030424 ------------------------------------------------------------------- Cartesian Forces: Max 0.013002034 RMS 0.003278603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012721943 RMS 0.001991045 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00548 0.00183 0.00570 0.00907 0.01285 Eigenvalues --- 0.01455 0.01615 0.01643 0.01767 0.01852 Eigenvalues --- 0.01927 0.02083 0.02413 0.02784 0.03786 Eigenvalues --- 0.04337 0.04437 0.04476 0.06063 0.07568 Eigenvalues --- 0.07760 0.08545 0.08600 0.09353 0.10418 Eigenvalues --- 0.10464 0.10757 0.10800 0.10883 0.12900 Eigenvalues --- 0.14801 0.15362 0.17559 0.26016 0.26105 Eigenvalues --- 0.26834 0.26852 0.26972 0.27715 0.27925 Eigenvalues --- 0.28017 0.33413 0.36182 0.36899 0.40266 Eigenvalues --- 0.46239 0.52002 0.59496 0.64987 0.75319 Eigenvalues --- 0.76294 Eigenvectors required to have negative eigenvalues: R13 D34 D31 D41 R6 1 0.68867 -0.22745 -0.22737 0.21879 0.20888 D1 D42 D11 D4 D12 1 -0.18985 0.17366 0.16564 -0.15178 0.15005 RFO step: Lambda0=2.601920921D-03 Lambda=-2.65818695D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.04458190 RMS(Int)= 0.00624484 Iteration 2 RMS(Cart)= 0.00655318 RMS(Int)= 0.00054400 Iteration 3 RMS(Cart)= 0.00002288 RMS(Int)= 0.00054352 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59980 0.00698 0.00000 0.02212 0.02222 2.62202 R2 2.69613 -0.00344 0.00000 -0.03005 -0.03015 2.66598 R3 2.06037 0.00001 0.00000 0.00053 0.00053 2.06090 R4 2.80141 0.00233 0.00000 -0.00011 0.00011 2.80152 R5 2.06501 0.00053 0.00000 -0.00255 -0.00255 2.06246 R6 4.24447 0.01272 0.00000 0.03487 0.03504 4.27950 R7 2.81094 0.00038 0.00000 -0.00020 0.00016 2.81111 R8 2.53439 -0.00030 0.00000 -0.00080 -0.00080 2.53359 R9 2.80179 0.00189 0.00000 0.00790 0.00798 2.80977 R10 2.53482 -0.00070 0.00000 -0.00230 -0.00230 2.53253 R11 2.59209 0.00770 0.00000 0.02949 0.02930 2.62139 R12 2.05957 0.00063 0.00000 0.00081 0.00081 2.06038 R13 3.84989 0.00577 0.00000 -0.26444 -0.26478 3.58511 R14 2.05318 -0.00008 0.00000 -0.00261 -0.00261 2.05058 R15 2.04118 -0.00001 0.00000 -0.00074 -0.00074 2.04045 R16 2.04126 0.00004 0.00000 -0.00028 -0.00028 2.04098 R17 2.04206 -0.00001 0.00000 0.00006 0.00006 2.04212 R18 2.69341 0.00205 0.00000 0.00630 0.00630 2.69971 R19 2.73742 0.00756 0.00000 0.03467 0.03434 2.77175 R20 2.04315 -0.00002 0.00000 0.00077 0.00077 2.04393 A1 2.08914 -0.00004 0.00000 -0.00231 -0.00283 2.08631 A2 2.11240 0.00016 0.00000 -0.00863 -0.00835 2.10405 A3 2.07189 -0.00007 0.00000 0.01103 0.01129 2.08319 A4 2.08111 -0.00013 0.00000 -0.00907 -0.00997 2.07114 A5 2.10459 -0.00012 0.00000 -0.00582 -0.00602 2.09857 A6 1.70117 0.00070 0.00000 0.01311 0.01370 1.71487 A7 2.02903 0.00000 0.00000 0.00039 0.00062 2.02965 A8 1.55992 0.00060 0.00000 0.00915 0.00923 1.56915 A9 1.79321 -0.00067 0.00000 0.01430 0.01388 1.80709 A10 2.01288 0.00025 0.00000 -0.00765 -0.00867 2.00422 A11 2.11256 0.00027 0.00000 0.00734 0.00785 2.12041 A12 2.15712 -0.00052 0.00000 0.00056 0.00105 2.15816 A13 2.01938 -0.00001 0.00000 -0.00970 -0.01086 2.00851 A14 2.15886 -0.00014 0.00000 0.00840 0.00896 2.16782 A15 2.10485 0.00015 0.00000 0.00117 0.00173 2.10658 A16 2.10082 0.00006 0.00000 -0.02043 -0.02369 2.07714 A17 2.04642 -0.00015 0.00000 0.00619 0.00578 2.05220 A18 1.57376 0.00089 0.00000 0.06699 0.06753 1.64128 A19 2.12379 -0.00012 0.00000 -0.00029 -0.00106 2.12273 A20 1.62840 0.00085 0.00000 0.04598 0.04697 1.67537 A21 1.65436 -0.00048 0.00000 -0.02625 -0.02661 1.62775 A22 2.07042 -0.00037 0.00000 -0.01476 -0.01559 2.05482 A23 2.08139 0.00013 0.00000 0.01800 0.01839 2.09979 A24 2.11787 0.00033 0.00000 -0.00519 -0.00482 2.11305 A25 2.15763 0.00000 0.00000 0.00069 0.00069 2.15832 A26 2.15372 -0.00006 0.00000 -0.00128 -0.00128 2.15244 A27 1.97179 0.00006 0.00000 0.00057 0.00057 1.97236 A28 1.80554 0.00147 0.00000 0.00123 0.00004 1.80558 A29 1.70936 -0.00290 0.00000 -0.04454 -0.04489 1.66447 A30 2.28410 0.00059 0.00000 -0.02364 -0.02491 2.25919 A31 2.06192 0.00042 0.00000 0.04781 0.04760 2.10952 A32 2.15399 0.00000 0.00000 0.00143 0.00143 2.15542 A33 2.15601 -0.00004 0.00000 -0.00204 -0.00204 2.15397 A34 1.97317 0.00004 0.00000 0.00061 0.00061 1.97379 D1 0.49293 0.00018 0.00000 0.05236 0.05226 0.54519 D2 -3.05210 -0.00052 0.00000 0.01166 0.01166 -3.04044 D3 -1.13873 -0.00090 0.00000 0.03581 0.03562 -1.10311 D4 -2.80019 0.00064 0.00000 0.05409 0.05410 -2.74609 D5 -0.06203 -0.00006 0.00000 0.01338 0.01351 -0.04852 D6 1.85134 -0.00044 0.00000 0.03754 0.03746 1.88880 D7 -0.00669 0.00000 0.00000 0.01896 0.01917 0.01248 D8 2.96152 0.00068 0.00000 0.00606 0.00617 2.96769 D9 -3.00027 -0.00047 0.00000 0.01895 0.01904 -2.98124 D10 -0.03206 0.00021 0.00000 0.00604 0.00604 -0.02602 D11 -0.49691 -0.00030 0.00000 -0.03092 -0.03072 -0.52763 D12 2.60805 -0.00038 0.00000 -0.02335 -0.02334 2.58470 D13 3.03106 0.00039 0.00000 0.00935 0.00969 3.04075 D14 -0.14716 0.00031 0.00000 0.01693 0.01706 -0.13010 D15 1.21728 0.00084 0.00000 -0.01134 -0.01065 1.20663 D16 -1.96095 0.00075 0.00000 -0.00377 -0.00328 -1.96422 D17 -3.03210 0.00036 0.00000 -0.06529 -0.06528 -3.09738 D18 0.88702 0.00045 0.00000 -0.01788 -0.01782 0.86920 D19 1.16678 0.00036 0.00000 -0.05825 -0.05758 1.10920 D20 -1.19728 0.00045 0.00000 -0.01084 -0.01012 -1.20741 D21 -0.87201 0.00028 0.00000 -0.06239 -0.06216 -0.93417 D22 3.04710 0.00037 0.00000 -0.01498 -0.01470 3.03241 D23 0.04973 -0.00001 0.00000 -0.05176 -0.05169 -0.00196 D24 -3.10723 -0.00026 0.00000 -0.06137 -0.06149 3.11446 D25 -3.05418 0.00006 0.00000 -0.05970 -0.05940 -3.11358 D26 0.07204 -0.00019 0.00000 -0.06931 -0.06920 0.00285 D27 -3.11161 -0.00007 0.00000 -0.01319 -0.01308 -3.12469 D28 0.04002 0.00005 0.00000 -0.01032 -0.01021 0.02981 D29 -0.00977 -0.00014 0.00000 -0.00513 -0.00523 -0.01500 D30 -3.14132 -0.00003 0.00000 -0.00226 -0.00236 3.13950 D31 0.42213 0.00034 0.00000 0.12307 0.12243 0.54455 D32 -2.88354 -0.00109 0.00000 0.02582 0.02557 -2.85797 D33 -1.21718 -0.00117 0.00000 0.03126 0.03145 -1.18573 D34 -2.70461 0.00059 0.00000 0.13228 0.13177 -2.57284 D35 0.27291 -0.00084 0.00000 0.03504 0.03492 0.30783 D36 1.93927 -0.00092 0.00000 0.04048 0.04080 1.98007 D37 3.13447 0.00015 0.00000 0.00161 0.00175 3.13621 D38 -0.00288 0.00023 0.00000 0.00017 0.00030 -0.00257 D39 -0.02321 -0.00012 0.00000 -0.00854 -0.00867 -0.03189 D40 3.12263 -0.00003 0.00000 -0.00998 -0.01012 3.11251 D41 -0.45949 -0.00031 0.00000 -0.10742 -0.10672 -0.56621 D42 2.85926 -0.00098 0.00000 -0.09660 -0.09601 2.76325 D43 2.85358 0.00118 0.00000 -0.00629 -0.00634 2.84725 D44 -0.11085 0.00051 0.00000 0.00453 0.00438 -0.10648 D45 1.14854 0.00123 0.00000 -0.00417 -0.00432 1.14422 D46 -1.81590 0.00056 0.00000 0.00665 0.00639 -1.80951 D47 0.98092 -0.00013 0.00000 -0.03186 -0.03130 0.94962 D48 -1.12108 -0.00028 0.00000 -0.01769 -0.01939 -1.14047 D49 3.02942 -0.00021 0.00000 -0.02045 -0.02090 3.00853 D50 0.13108 -0.00023 0.00000 0.02099 0.02147 0.15255 D51 -1.88557 0.00030 0.00000 0.07834 0.07770 -1.80788 Item Value Threshold Converged? Maximum Force 0.012722 0.000450 NO RMS Force 0.001991 0.000300 NO Maximum Displacement 0.226991 0.001800 NO RMS Displacement 0.046215 0.001200 NO Predicted change in Energy= 1.298206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050932 -1.382465 1.470854 2 6 0 0.381070 -0.067502 1.373720 3 6 0 -0.486182 0.916851 0.683257 4 6 0 -1.332712 0.351184 -0.401310 5 6 0 -1.176014 -1.110257 -0.625817 6 6 0 -0.859365 -1.926106 0.450470 7 1 0 -1.141655 2.948750 0.583166 8 1 0 0.338960 -2.037941 2.250407 9 1 0 1.082530 0.336113 2.105986 10 6 0 -0.513031 2.205877 1.050979 11 1 0 -1.554669 -1.520618 -1.562294 12 1 0 -1.071042 -2.990141 0.427940 13 1 0 -2.811809 0.642909 -1.914420 14 8 0 2.191407 1.029380 -0.674263 15 16 0 1.633196 -0.274326 -0.501883 16 8 0 0.596253 -0.954952 -1.284731 17 6 0 -2.205748 1.064896 -1.125491 18 1 0 -2.373991 2.123584 -0.981510 19 1 0 0.102708 2.610610 1.840624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387511 0.000000 3 C 2.469130 1.482503 0.000000 4 C 2.855432 2.502613 1.487574 0.000000 5 C 2.394982 2.740438 2.509723 1.486865 0.000000 6 C 1.410777 2.417742 2.876779 2.477021 1.387181 7 H 4.553799 3.470078 2.137353 2.784429 4.235370 8 H 1.090581 2.157077 3.444940 3.941320 3.380593 9 H 2.154446 1.091405 2.195967 3.481400 3.828284 10 C 3.642256 2.464109 1.340720 2.494175 3.774645 11 H 3.388259 3.805103 3.482157 2.213773 1.090304 12 H 2.170925 3.397785 3.958766 3.452619 2.157634 13 H 4.815045 4.637997 3.497357 2.135962 2.722115 14 O 3.930217 2.945285 3.004165 3.599148 3.989978 15 S 2.820629 2.264615 2.704667 3.032818 2.933565 16 O 2.862667 2.810913 2.923746 2.491451 1.897161 17 C 4.168191 3.770943 2.500079 1.340156 2.457909 18 H 4.868580 4.235366 2.791322 2.135954 3.466900 19 H 4.013101 2.732722 2.134270 3.491662 4.643632 6 7 8 9 10 6 C 0.000000 7 H 4.884825 0.000000 8 H 2.165239 5.462508 0.000000 9 H 3.410179 3.753911 2.491965 0.000000 10 C 4.189730 1.079758 4.491604 2.674859 0.000000 11 H 2.167738 4.974819 4.288372 4.884521 4.669151 12 H 1.085120 5.941339 2.493225 4.303217 5.262904 13 H 4.000573 3.787381 5.870271 5.605681 4.064584 14 O 4.393988 4.046530 4.625334 3.072460 3.416809 15 S 3.138186 4.389231 3.515748 2.734383 3.628923 16 O 2.464322 4.663502 3.706246 3.660639 4.083735 17 C 3.639024 2.756939 5.244028 4.667584 2.983983 18 H 4.554629 2.155867 5.926523 4.967416 2.756983 19 H 4.841477 1.801104 4.672554 2.490743 1.080038 11 12 13 14 15 11 H 0.000000 12 H 2.520798 0.000000 13 H 2.526904 4.660040 0.000000 14 O 4.617811 5.292917 5.169092 0.000000 15 S 3.583322 3.943745 4.753383 1.428623 0.000000 16 O 2.241314 3.139284 3.816354 2.618160 1.466749 17 C 2.701774 4.488210 1.080644 4.420389 4.113380 18 H 3.780054 5.462088 1.803996 4.704736 4.694419 19 H 5.603016 5.894215 5.144571 3.631474 4.019029 16 17 18 19 16 O 0.000000 17 C 3.457797 0.000000 18 H 4.288553 1.081599 0.000000 19 H 4.767039 4.063993 3.786248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222054 -1.269325 1.582709 2 6 0 0.311633 0.105627 1.419401 3 6 0 -0.759807 0.804090 0.669746 4 6 0 -1.412840 -0.009643 -0.390567 5 6 0 -0.888865 -1.393566 -0.535394 6 6 0 -0.401067 -2.048994 0.585649 7 1 0 -1.902676 2.597486 0.455595 8 1 0 0.746942 -1.765951 2.399546 9 1 0 0.872791 0.708765 2.135286 10 6 0 -1.117945 2.061212 0.967927 11 1 0 -1.131474 -1.931894 -1.451968 12 1 0 -0.337899 -3.131789 0.618036 13 1 0 -2.884076 -0.175484 -1.930143 14 8 0 1.832727 1.521098 -0.668042 15 16 0 1.616537 0.128909 -0.431319 16 8 0 0.801509 -0.829044 -1.185910 17 6 0 -2.421095 0.424146 -1.159505 18 1 0 -2.853217 1.411954 -1.073703 19 1 0 -0.641278 2.646644 1.740287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3059598 1.1136703 0.9416947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4113394610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.004738 0.008522 -0.023235 Ang= 2.89 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) = 0.991994187416E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0003 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 -0.003162624 -0.008008510 -0.002245777 2 6 0.001574504 0.005952283 0.000332841 3 6 -0.001035316 0.000148932 0.000873024 4 6 -0.002201004 0.002751013 0.000074294 5 6 0.003996773 0.005712398 -0.009568116 6 6 0.005209759 -0.005696728 0.010429861 7 1 0.000107589 -0.000021599 -0.000054693 8 1 -0.000383371 0.000101262 0.000182793 9 1 -0.000303266 0.000346727 0.000292298 10 6 -0.000022008 -0.000055970 -0.000550801 11 1 -0.003187078 -0.000612525 0.000090515 12 1 -0.000628013 0.000129574 0.000530054 13 1 -0.000045783 -0.000001612 0.000065182 14 8 0.000952268 0.000785189 0.000275360 15 16 0.006384740 0.003903387 0.004631372 16 8 -0.008067936 -0.005246529 -0.005499794 17 6 0.000682487 -0.000145040 0.000220370 18 1 0.000146578 0.000016591 -0.000084513 19 1 -0.000018299 -0.000058843 0.000005731 ------------------------------------------------------------------- Cartesian Forces: Max 0.010429861 RMS 0.003388680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010745330 RMS 0.001702021 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02062 0.00211 0.00631 0.00920 0.01290 Eigenvalues --- 0.01508 0.01591 0.01663 0.01774 0.01876 Eigenvalues --- 0.01932 0.02111 0.02408 0.02775 0.03761 Eigenvalues --- 0.04326 0.04439 0.04473 0.06039 0.07476 Eigenvalues --- 0.07800 0.08547 0.08598 0.09520 0.10390 Eigenvalues --- 0.10506 0.10752 0.10802 0.10885 0.12690 Eigenvalues --- 0.14677 0.15340 0.17554 0.26001 0.26102 Eigenvalues --- 0.26833 0.26849 0.26965 0.27698 0.27924 Eigenvalues --- 0.28016 0.33314 0.36074 0.36693 0.40208 Eigenvalues --- 0.46131 0.51984 0.59292 0.64548 0.75312 Eigenvalues --- 0.76281 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D34 D41 1 0.73542 0.24933 -0.20844 -0.20438 0.19969 D42 D1 D4 D11 A18 1 0.18370 -0.16036 -0.14431 0.13736 -0.11718 RFO step: Lambda0=5.920745207D-04 Lambda=-1.06418706D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02929387 RMS(Int)= 0.00053263 Iteration 2 RMS(Cart)= 0.00063966 RMS(Int)= 0.00015804 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62202 0.00696 0.00000 -0.00124 -0.00126 2.62076 R2 2.66598 -0.00373 0.00000 0.00089 0.00088 2.66686 R3 2.06090 -0.00007 0.00000 0.00001 0.00001 2.06091 R4 2.80152 0.00117 0.00000 -0.00495 -0.00501 2.79651 R5 2.06246 0.00013 0.00000 -0.00128 -0.00128 2.06118 R6 4.27950 0.00079 0.00000 0.07571 0.07562 4.35513 R7 2.81111 0.00056 0.00000 -0.00203 -0.00195 2.80916 R8 2.53359 -0.00030 0.00000 0.00108 0.00108 2.53468 R9 2.80977 0.00252 0.00000 -0.00018 -0.00005 2.80972 R10 2.53253 -0.00069 0.00000 0.00002 0.00002 2.53255 R11 2.62139 0.01075 0.00000 0.00513 0.00514 2.62653 R12 2.06038 0.00126 0.00000 0.00198 0.00198 2.06236 R13 3.58511 -0.00138 0.00000 0.09659 0.09664 3.68176 R14 2.05058 -0.00002 0.00000 -0.00042 -0.00042 2.05016 R15 2.04045 -0.00005 0.00000 -0.00002 -0.00002 2.04043 R16 2.04098 -0.00003 0.00000 0.00021 0.00021 2.04119 R17 2.04212 -0.00002 0.00000 -0.00004 -0.00004 2.04208 R18 2.69971 0.00106 0.00000 -0.00210 -0.00210 2.69761 R19 2.77175 0.00963 0.00000 0.00457 0.00451 2.77627 R20 2.04393 -0.00002 0.00000 -0.00009 -0.00009 2.04384 A1 2.08631 0.00025 0.00000 0.00506 0.00470 2.09101 A2 2.10405 0.00000 0.00000 -0.00091 -0.00088 2.10317 A3 2.08319 -0.00015 0.00000 -0.00079 -0.00076 2.08243 A4 2.07114 0.00018 0.00000 0.01721 0.01638 2.08752 A5 2.09857 -0.00029 0.00000 0.00414 0.00373 2.10231 A6 1.71487 0.00039 0.00000 -0.03159 -0.03139 1.68348 A7 2.02965 0.00000 0.00000 -0.00014 -0.00031 2.02934 A8 1.56915 0.00012 0.00000 -0.01540 -0.01517 1.55398 A9 1.80709 -0.00020 0.00000 -0.00078 -0.00081 1.80627 A10 2.00422 0.00085 0.00000 0.00739 0.00689 2.01111 A11 2.12041 -0.00002 0.00000 -0.00255 -0.00233 2.11808 A12 2.15816 -0.00083 0.00000 -0.00456 -0.00433 2.15383 A13 2.00851 -0.00007 0.00000 0.00532 0.00505 2.01356 A14 2.16782 -0.00028 0.00000 -0.00240 -0.00226 2.16555 A15 2.10658 0.00034 0.00000 -0.00289 -0.00275 2.10383 A16 2.07714 -0.00069 0.00000 0.00725 0.00688 2.08402 A17 2.05220 0.00022 0.00000 -0.00614 -0.00601 2.04619 A18 1.64128 0.00080 0.00000 -0.01476 -0.01469 1.62660 A19 2.12273 0.00011 0.00000 -0.00599 -0.00594 2.11679 A20 1.67537 0.00013 0.00000 -0.01395 -0.01380 1.66156 A21 1.62775 0.00043 0.00000 0.04672 0.04670 1.67445 A22 2.05482 -0.00051 0.00000 0.00597 0.00562 2.06045 A23 2.09979 0.00024 0.00000 -0.00003 -0.00002 2.09977 A24 2.11305 0.00040 0.00000 -0.00148 -0.00148 2.11157 A25 2.15832 0.00002 0.00000 0.00044 0.00044 2.15876 A26 2.15244 -0.00006 0.00000 -0.00044 -0.00044 2.15201 A27 1.97236 0.00004 0.00000 -0.00001 -0.00001 1.97235 A28 1.80558 0.00011 0.00000 -0.01265 -0.01249 1.79309 A29 1.66447 -0.00015 0.00000 0.00989 0.00966 1.67413 A30 2.25919 0.00016 0.00000 0.01281 0.01274 2.27193 A31 2.10952 -0.00133 0.00000 -0.01737 -0.01752 2.09200 A32 2.15542 0.00003 0.00000 0.00002 0.00002 2.15544 A33 2.15397 -0.00006 0.00000 0.00037 0.00037 2.15434 A34 1.97379 0.00002 0.00000 -0.00039 -0.00039 1.97340 D1 0.54519 -0.00025 0.00000 -0.06023 -0.06042 0.48476 D2 -3.04044 -0.00055 0.00000 -0.00713 -0.00700 -3.04744 D3 -1.10311 -0.00064 0.00000 -0.02799 -0.02777 -1.13089 D4 -2.74609 0.00045 0.00000 -0.03430 -0.03454 -2.78062 D5 -0.04852 0.00016 0.00000 0.01880 0.01889 -0.02964 D6 1.88880 0.00006 0.00000 -0.00206 -0.00189 1.88691 D7 0.01248 0.00025 0.00000 0.00911 0.00908 0.02156 D8 2.96769 0.00106 0.00000 0.03543 0.03541 3.00310 D9 -2.98124 -0.00046 0.00000 -0.01649 -0.01648 -2.99772 D10 -0.02602 0.00036 0.00000 0.00983 0.00985 -0.01617 D11 -0.52763 -0.00008 0.00000 0.06464 0.06486 -0.46276 D12 2.58470 -0.00013 0.00000 0.07486 0.07508 2.65978 D13 3.04075 0.00027 0.00000 0.01275 0.01282 3.05357 D14 -0.13010 0.00023 0.00000 0.02298 0.02304 -0.10706 D15 1.20663 0.00044 0.00000 0.02152 0.02148 1.22811 D16 -1.96422 0.00040 0.00000 0.03174 0.03170 -1.93252 D17 -3.09738 0.00073 0.00000 0.04228 0.04232 -3.05507 D18 0.86920 0.00058 0.00000 0.02870 0.02893 0.89812 D19 1.10920 0.00050 0.00000 0.02985 0.02988 1.13908 D20 -1.20741 0.00035 0.00000 0.01628 0.01649 -1.19092 D21 -0.93417 0.00049 0.00000 0.03424 0.03430 -0.89987 D22 3.03241 0.00035 0.00000 0.02067 0.02092 3.05332 D23 -0.00196 -0.00022 0.00000 -0.02247 -0.02239 -0.02435 D24 3.11446 -0.00032 0.00000 -0.02070 -0.02069 3.09378 D25 -3.11358 -0.00019 0.00000 -0.03298 -0.03288 3.13672 D26 0.00285 -0.00029 0.00000 -0.03122 -0.03118 -0.02833 D27 -3.12469 -0.00009 0.00000 -0.00825 -0.00821 -3.13290 D28 0.02981 -0.00002 0.00000 -0.00757 -0.00753 0.02229 D29 -0.01500 -0.00010 0.00000 0.00310 0.00305 -0.01195 D30 3.13950 -0.00003 0.00000 0.00378 0.00374 -3.13994 D31 0.54455 -0.00003 0.00000 -0.02817 -0.02822 0.51633 D32 -2.85797 -0.00148 0.00000 -0.04917 -0.04922 -2.90719 D33 -1.18573 -0.00053 0.00000 -0.00476 -0.00485 -1.19057 D34 -2.57284 0.00007 0.00000 -0.02986 -0.02986 -2.60270 D35 0.30783 -0.00137 0.00000 -0.05086 -0.05086 0.25696 D36 1.98007 -0.00043 0.00000 -0.00645 -0.00648 1.97358 D37 3.13621 0.00012 0.00000 -0.00068 -0.00065 3.13557 D38 -0.00257 0.00020 0.00000 0.00038 0.00042 -0.00216 D39 -0.03189 0.00001 0.00000 0.00128 0.00124 -0.03064 D40 3.11251 0.00009 0.00000 0.00234 0.00230 3.11482 D41 -0.56621 0.00002 0.00000 0.03696 0.03697 -0.52924 D42 2.76325 -0.00078 0.00000 0.01027 0.01028 2.77353 D43 2.84725 0.00151 0.00000 0.05876 0.05875 2.90599 D44 -0.10648 0.00071 0.00000 0.03206 0.03206 -0.07442 D45 1.14422 0.00089 0.00000 0.01318 0.01317 1.15739 D46 -1.80951 0.00009 0.00000 -0.01352 -0.01352 -1.82302 D47 0.94962 -0.00050 0.00000 0.02642 0.02636 0.97598 D48 -1.14047 0.00006 0.00000 0.02341 0.02336 -1.11711 D49 3.00853 -0.00014 0.00000 0.02387 0.02379 3.03232 D50 0.15255 0.00018 0.00000 -0.03048 -0.03025 0.12230 D51 -1.80788 0.00009 0.00000 -0.02799 -0.02784 -1.83572 Item Value Threshold Converged? Maximum Force 0.010745 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.125600 0.001800 NO RMS Displacement 0.029168 0.001200 NO Predicted change in Energy=-2.475492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038939 -1.394951 1.463293 2 6 0 0.352849 -0.066076 1.400578 3 6 0 -0.496327 0.913606 0.687077 4 6 0 -1.344920 0.347589 -0.394274 5 6 0 -1.193805 -1.113646 -0.623718 6 6 0 -0.842543 -1.938474 0.438401 7 1 0 -1.109460 2.956377 0.536466 8 1 0 0.361075 -2.054201 2.234497 9 1 0 1.044506 0.341784 2.138787 10 6 0 -0.499837 2.211457 1.025657 11 1 0 -1.621134 -1.522037 -1.541138 12 1 0 -1.047434 -3.003470 0.409971 13 1 0 -2.826268 0.643464 -1.904378 14 8 0 2.226069 1.032163 -0.620474 15 16 0 1.647148 -0.266712 -0.495701 16 8 0 0.619839 -0.928727 -1.311015 17 6 0 -2.217693 1.063664 -1.116459 18 1 0 -2.382750 2.122828 -0.972635 19 1 0 0.118598 2.621208 1.810749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386845 0.000000 3 C 2.478134 1.479851 0.000000 4 C 2.862270 2.505001 1.486541 0.000000 5 C 2.401763 2.754508 2.512849 1.486839 0.000000 6 C 1.411241 2.420872 2.883759 2.484314 1.389900 7 H 4.575923 3.467024 2.138113 2.779836 4.232993 8 H 1.090586 2.155953 3.455073 3.948348 3.386988 9 H 2.155549 1.090730 2.192854 3.482210 3.841842 10 C 3.661984 2.460649 1.341292 2.490857 3.776022 11 H 3.397955 3.830160 3.487476 2.210677 1.091353 12 H 2.171148 3.401526 3.965349 3.459032 2.159021 13 H 4.823437 4.640362 3.495316 2.135965 2.718908 14 O 3.919596 2.966434 3.022447 3.643045 4.037332 15 S 2.820190 2.304634 2.717830 3.056162 2.967272 16 O 2.889315 2.858004 2.938092 2.515885 1.948301 17 C 4.176946 3.770872 2.497671 1.340167 2.455977 18 H 4.878725 4.231659 2.788450 2.136133 3.465558 19 H 4.034237 2.728480 2.134637 3.489033 4.647382 6 7 8 9 10 6 C 0.000000 7 H 4.903104 0.000000 8 H 2.165190 5.491054 0.000000 9 H 3.413479 3.747412 2.493388 0.000000 10 C 4.205263 1.079747 4.516448 2.668282 0.000000 11 H 2.167533 4.963309 4.297414 4.911345 4.667410 12 H 1.084899 5.961512 2.492771 4.307638 5.279621 13 H 4.011257 3.775541 5.879357 5.605451 4.056597 14 O 4.400259 4.020804 4.599424 3.079973 3.395739 15 S 3.141002 4.364923 3.507575 2.770194 3.614609 16 O 2.493713 4.636560 3.728847 3.700766 4.071175 17 C 3.649858 2.746398 5.253574 4.664727 2.976091 18 H 4.566993 2.143235 5.938168 4.959752 2.747068 19 H 4.857759 1.801183 4.700830 2.482073 1.080151 11 12 13 14 15 11 H 0.000000 12 H 2.516069 0.000000 13 H 2.504732 4.671251 0.000000 14 O 4.708772 5.297544 5.227390 0.000000 15 S 3.653826 3.945993 4.777472 1.427513 0.000000 16 O 2.329578 3.169566 3.833995 2.627149 1.469137 17 C 2.687393 4.499008 1.080623 4.471467 4.134276 18 H 3.766735 5.474815 1.803710 4.749187 4.709293 19 H 5.606093 5.912597 5.136717 3.588501 3.999532 16 17 18 19 16 O 0.000000 17 C 3.472616 0.000000 18 H 4.294418 1.081553 0.000000 19 H 4.753807 4.056198 3.775228 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202655 -1.285415 1.573932 2 6 0 0.296543 0.091698 1.439454 3 6 0 -0.737868 0.823873 0.675339 4 6 0 -1.431493 0.030418 -0.373048 5 6 0 -0.963629 -1.372813 -0.523831 6 6 0 -0.452551 -2.044174 0.580659 7 1 0 -1.779174 2.673172 0.415911 8 1 0 0.728360 -1.800118 2.378973 9 1 0 0.875040 0.678752 2.153877 10 6 0 -1.027274 2.105782 0.943706 11 1 0 -1.282138 -1.912245 -1.417485 12 1 0 -0.420487 -3.128209 0.609727 13 1 0 -2.925684 -0.083506 -1.895139 14 8 0 1.907163 1.463581 -0.639866 15 16 0 1.623453 0.078208 -0.444815 16 8 0 0.773482 -0.833718 -1.222184 17 6 0 -2.431484 0.500095 -1.131645 18 1 0 -2.824562 1.503934 -1.044741 19 1 0 -0.521147 2.681198 1.704927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3044165 1.1035833 0.9318078 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 349.6318891271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.001133 -0.002945 0.016690 Ang= -1.95 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) = 0.961663439938E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0003 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 -0.000346614 0.000415931 0.001338477 2 6 -0.000826298 -0.000625866 0.001347022 3 6 -0.000454474 0.000060304 0.000342505 4 6 -0.000218739 0.000044390 -0.000494657 5 6 -0.000378913 0.000539099 0.000868211 6 6 -0.000012829 -0.000682847 -0.000676227 7 1 -0.000017736 -0.000027864 0.000024107 8 1 0.000143845 -0.000034949 -0.000157320 9 1 -0.000075547 0.000087922 0.000251297 10 6 0.000027517 0.000117845 -0.000081977 11 1 0.000355053 -0.000054772 0.000081205 12 1 0.000217415 -0.000034470 -0.000042682 13 1 -0.000014429 0.000019621 0.000016568 14 8 0.000499678 -0.000237479 -0.000123065 15 16 0.000911518 0.000479563 -0.002060809 16 8 -0.000007512 -0.000240540 -0.000409459 17 6 0.000197731 0.000202108 -0.000223177 18 1 0.000005478 -0.000031907 0.000003940 19 1 -0.000005147 0.000003911 -0.000003959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060809 RMS 0.000496052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002429430 RMS 0.000300754 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02311 0.00232 0.00669 0.00961 0.01247 Eigenvalues --- 0.01385 0.01590 0.01722 0.01794 0.01877 Eigenvalues --- 0.01930 0.02252 0.02432 0.02825 0.03766 Eigenvalues --- 0.04308 0.04438 0.04475 0.06065 0.07459 Eigenvalues --- 0.07815 0.08546 0.08598 0.09388 0.10371 Eigenvalues --- 0.10440 0.10770 0.10795 0.10887 0.12773 Eigenvalues --- 0.14681 0.15347 0.17556 0.26006 0.26101 Eigenvalues --- 0.26833 0.26849 0.26966 0.27707 0.27924 Eigenvalues --- 0.28016 0.33367 0.36128 0.36730 0.40187 Eigenvalues --- 0.46146 0.51979 0.59399 0.64536 0.75310 Eigenvalues --- 0.76282 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D34 1 0.70131 0.30668 0.19905 -0.19755 -0.19509 D1 D42 D11 D4 D12 1 -0.17632 0.17513 0.16305 -0.15633 0.14817 RFO step: Lambda0=4.212428534D-05 Lambda=-2.28536874D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02157585 RMS(Int)= 0.00031789 Iteration 2 RMS(Cart)= 0.00032717 RMS(Int)= 0.00007373 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62076 -0.00010 0.00000 0.00119 0.00122 2.62198 R2 2.66686 0.00047 0.00000 -0.00014 -0.00002 2.66684 R3 2.06091 -0.00004 0.00000 -0.00066 -0.00066 2.06025 R4 2.79651 0.00044 0.00000 -0.00156 -0.00153 2.79498 R5 2.06118 0.00016 0.00000 -0.00077 -0.00077 2.06041 R6 4.35513 0.00243 0.00000 0.04520 0.04518 4.40030 R7 2.80916 0.00017 0.00000 0.00063 0.00062 2.80978 R8 2.53468 0.00008 0.00000 0.00039 0.00039 2.53507 R9 2.80972 0.00006 0.00000 0.00188 0.00185 2.81156 R10 2.53255 0.00009 0.00000 -0.00052 -0.00052 2.53202 R11 2.62653 0.00024 0.00000 0.00696 0.00704 2.63357 R12 2.06236 -0.00019 0.00000 -0.00009 -0.00009 2.06227 R13 3.68176 0.00025 0.00000 -0.08660 -0.08664 3.59511 R14 2.05016 -0.00001 0.00000 -0.00115 -0.00115 2.04901 R15 2.04043 -0.00002 0.00000 -0.00019 -0.00019 2.04024 R16 2.04119 0.00000 0.00000 -0.00008 -0.00008 2.04111 R17 2.04208 -0.00001 0.00000 -0.00007 -0.00007 2.04201 R18 2.69761 0.00000 0.00000 -0.00414 -0.00414 2.69347 R19 2.77627 0.00005 0.00000 0.00146 0.00135 2.77762 R20 2.04384 -0.00003 0.00000 -0.00019 -0.00019 2.04365 A1 2.09101 -0.00021 0.00000 -0.00279 -0.00279 2.08822 A2 2.10317 0.00011 0.00000 0.00024 0.00023 2.10340 A3 2.08243 0.00008 0.00000 0.00180 0.00180 2.08423 A4 2.08752 0.00015 0.00000 0.00538 0.00522 2.09274 A5 2.10231 -0.00017 0.00000 -0.00032 -0.00025 2.10206 A6 1.68348 0.00016 0.00000 -0.00865 -0.00858 1.67490 A7 2.02934 -0.00001 0.00000 -0.00124 -0.00123 2.02811 A8 1.55398 -0.00022 0.00000 -0.01378 -0.01367 1.54031 A9 1.80627 0.00016 0.00000 0.01256 0.01247 1.81874 A10 2.01111 0.00007 0.00000 -0.00021 -0.00024 2.01087 A11 2.11808 0.00006 0.00000 0.00152 0.00150 2.11958 A12 2.15383 -0.00013 0.00000 -0.00109 -0.00111 2.15272 A13 2.01356 -0.00026 0.00000 -0.00428 -0.00435 2.00921 A14 2.16555 -0.00003 0.00000 0.00177 0.00180 2.16735 A15 2.10383 0.00029 0.00000 0.00264 0.00267 2.10650 A16 2.08402 0.00032 0.00000 -0.00132 -0.00157 2.08245 A17 2.04619 -0.00002 0.00000 0.00086 0.00092 2.04711 A18 1.62660 0.00013 0.00000 0.01518 0.01522 1.64182 A19 2.11679 -0.00027 0.00000 -0.00326 -0.00318 2.11361 A20 1.66156 0.00019 0.00000 0.01968 0.01969 1.68125 A21 1.67445 -0.00043 0.00000 -0.02188 -0.02193 1.65252 A22 2.06045 -0.00007 0.00000 -0.00301 -0.00295 2.05750 A23 2.09977 -0.00003 0.00000 0.00257 0.00254 2.10231 A24 2.11157 0.00010 0.00000 0.00027 0.00023 2.11181 A25 2.15876 -0.00002 0.00000 0.00003 0.00003 2.15879 A26 2.15201 0.00002 0.00000 0.00003 0.00003 2.15204 A27 1.97235 0.00000 0.00000 -0.00002 -0.00002 1.97232 A28 1.79309 0.00066 0.00000 0.01581 0.01550 1.80859 A29 1.67413 -0.00044 0.00000 -0.00098 -0.00128 1.67285 A30 2.27193 0.00019 0.00000 0.02533 0.02525 2.29718 A31 2.09200 0.00022 0.00000 0.00268 0.00266 2.09467 A32 2.15544 0.00003 0.00000 0.00019 0.00019 2.15563 A33 2.15434 -0.00002 0.00000 -0.00015 -0.00015 2.15418 A34 1.97340 -0.00001 0.00000 -0.00002 -0.00003 1.97337 D1 0.48476 0.00013 0.00000 0.00319 0.00317 0.48793 D2 -3.04744 0.00002 0.00000 0.01408 0.01405 -3.03339 D3 -1.13089 0.00027 0.00000 0.02337 0.02329 -1.10760 D4 -2.78062 -0.00010 0.00000 -0.00369 -0.00367 -2.78429 D5 -0.02964 -0.00021 0.00000 0.00720 0.00721 -0.02243 D6 1.88691 0.00004 0.00000 0.01649 0.01645 1.90336 D7 0.02156 -0.00019 0.00000 -0.00582 -0.00581 0.01575 D8 3.00310 -0.00015 0.00000 -0.00703 -0.00699 2.99612 D9 -2.99772 0.00004 0.00000 0.00108 0.00106 -2.99666 D10 -0.01617 0.00008 0.00000 -0.00012 -0.00012 -0.01629 D11 -0.46276 -0.00016 0.00000 0.01565 0.01569 -0.44707 D12 2.65978 -0.00007 0.00000 0.02870 0.02872 2.68851 D13 3.05357 -0.00002 0.00000 0.00508 0.00512 3.05870 D14 -0.10706 0.00007 0.00000 0.01813 0.01816 -0.08891 D15 1.22811 -0.00009 0.00000 -0.00190 -0.00182 1.22629 D16 -1.93252 0.00000 0.00000 0.01115 0.01121 -1.92131 D17 -3.05507 0.00029 0.00000 0.04415 0.04415 -3.01091 D18 0.89812 0.00003 0.00000 0.01140 0.01130 0.90943 D19 1.13908 0.00016 0.00000 0.04078 0.04073 1.17980 D20 -1.19092 -0.00010 0.00000 0.00804 0.00788 -1.18304 D21 -0.89987 0.00021 0.00000 0.04437 0.04439 -0.85548 D22 3.05332 -0.00005 0.00000 0.01162 0.01154 3.06486 D23 -0.02435 0.00009 0.00000 -0.03083 -0.03081 -0.05516 D24 3.09378 0.00011 0.00000 -0.02475 -0.02477 3.06901 D25 3.13672 0.00000 0.00000 -0.04421 -0.04415 3.09257 D26 -0.02833 0.00001 0.00000 -0.03813 -0.03811 -0.06644 D27 -3.13290 -0.00002 0.00000 -0.00694 -0.00693 -3.13983 D28 0.02229 -0.00005 0.00000 -0.01112 -0.01110 0.01118 D29 -0.01195 0.00008 0.00000 0.00721 0.00720 -0.00475 D30 -3.13994 0.00005 0.00000 0.00304 0.00302 -3.13692 D31 0.51633 -0.00008 0.00000 0.02896 0.02893 0.54526 D32 -2.90719 0.00001 0.00000 0.01429 0.01424 -2.89296 D33 -1.19057 -0.00042 0.00000 -0.00236 -0.00243 -1.19301 D34 -2.60270 -0.00009 0.00000 0.02312 0.02313 -2.57957 D35 0.25696 0.00000 0.00000 0.00844 0.00843 0.26540 D36 1.97358 -0.00042 0.00000 -0.00820 -0.00824 1.96535 D37 3.13557 0.00001 0.00000 -0.00259 -0.00258 3.13299 D38 -0.00216 -0.00001 0.00000 -0.00610 -0.00609 -0.00825 D39 -0.03064 0.00002 0.00000 0.00371 0.00369 -0.02695 D40 3.11482 0.00000 0.00000 0.00019 0.00018 3.11500 D41 -0.52924 0.00007 0.00000 -0.00999 -0.00996 -0.53920 D42 2.77353 0.00005 0.00000 -0.00899 -0.00900 2.76453 D43 2.90599 -0.00007 0.00000 0.00460 0.00462 2.91061 D44 -0.07442 -0.00009 0.00000 0.00560 0.00558 -0.06884 D45 1.15739 0.00038 0.00000 0.01877 0.01887 1.17626 D46 -1.82302 0.00035 0.00000 0.01976 0.01983 -1.80319 D47 0.97598 0.00010 0.00000 0.01520 0.01535 0.99133 D48 -1.11711 -0.00027 0.00000 0.01215 0.01201 -1.10510 D49 3.03232 0.00004 0.00000 0.01572 0.01574 3.04805 D50 0.12230 0.00016 0.00000 -0.01561 -0.01562 0.10667 D51 -1.83572 -0.00042 0.00000 -0.04813 -0.04835 -1.88407 Item Value Threshold Converged? Maximum Force 0.002429 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.076991 0.001800 NO RMS Displacement 0.021611 0.001200 NO Predicted change in Energy=-9.657310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048767 -1.396356 1.472312 2 6 0 0.336664 -0.064645 1.416418 3 6 0 -0.502086 0.916070 0.693745 4 6 0 -1.348932 0.349230 -0.388998 5 6 0 -1.171341 -1.107750 -0.632450 6 6 0 -0.831158 -1.940881 0.431674 7 1 0 -1.086951 2.964769 0.512624 8 1 0 0.346072 -2.054940 2.246257 9 1 0 1.022994 0.343396 2.158880 10 6 0 -0.489140 2.218664 1.014215 11 1 0 -1.584000 -1.514481 -1.557236 12 1 0 -1.026858 -3.006593 0.391184 13 1 0 -2.838259 0.637386 -1.892479 14 8 0 2.266811 1.002826 -0.621291 15 16 0 1.631694 -0.268137 -0.508054 16 8 0 0.591926 -0.915724 -1.320443 17 6 0 -2.233588 1.059010 -1.102370 18 1 0 -2.415511 2.113584 -0.946419 19 1 0 0.129404 2.630419 1.798115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387492 0.000000 3 C 2.481729 1.479040 0.000000 4 C 2.863909 2.504406 1.486872 0.000000 5 C 2.402809 2.749546 2.510486 1.487816 0.000000 6 C 1.411230 2.419460 2.887756 2.487207 1.393626 7 H 4.584564 3.467112 2.138232 2.778957 4.231279 8 H 1.090239 2.156384 3.457826 3.949384 3.389198 9 H 2.155640 1.090320 2.190992 3.481056 3.835682 10 C 3.670443 2.461143 1.341500 2.490589 3.773849 11 H 3.398390 3.825387 3.484972 2.212115 1.091305 12 H 2.172180 3.400787 3.969158 3.460342 2.162015 13 H 4.820704 4.639158 3.496273 2.135787 2.722460 14 O 3.937150 3.002868 3.066535 3.681676 4.034296 15 S 2.831727 2.328541 2.720236 3.046218 2.928724 16 O 2.905336 2.877482 2.934158 2.496923 1.902451 17 C 4.175075 3.770024 2.498911 1.339889 2.458463 18 H 4.875594 4.231093 2.790228 2.135710 3.467496 19 H 4.043860 2.729839 2.134808 3.488949 4.644727 6 7 8 9 10 6 C 0.000000 7 H 4.912981 0.000000 8 H 2.166007 5.500591 0.000000 9 H 3.411604 3.746147 2.493566 0.000000 10 C 4.214042 1.079649 4.525395 2.667103 0.000000 11 H 2.168952 4.959340 4.299282 4.904859 4.663416 12 H 1.084288 5.972899 2.496373 4.306863 5.289672 13 H 4.009689 3.777342 5.875178 5.604393 4.058038 14 O 4.401313 4.047554 4.611073 3.116293 3.427595 15 S 3.121986 4.345629 3.525863 2.803038 3.605471 16 O 2.479119 4.608360 3.752280 3.725170 4.055086 17 C 3.649582 2.748617 5.250202 4.664030 2.977889 18 H 4.565961 2.149045 5.932631 4.959815 2.750642 19 H 4.866890 1.801054 4.711725 2.481759 1.080110 11 12 13 14 15 11 H 0.000000 12 H 2.516575 0.000000 13 H 2.513182 4.666356 0.000000 14 O 4.694845 5.286663 5.273633 0.000000 15 S 3.604836 3.921182 4.766245 1.425323 0.000000 16 O 2.269192 3.149899 3.808615 2.641001 1.469851 17 C 2.692903 4.496224 1.080587 4.526387 4.129762 18 H 3.771918 5.471175 1.803582 4.823238 4.716421 19 H 5.601279 5.923875 5.138063 3.615396 3.997113 16 17 18 19 16 O 0.000000 17 C 3.454079 0.000000 18 H 4.285006 1.081454 0.000000 19 H 4.744940 4.057815 3.778383 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185194 -1.279322 1.591896 2 6 0 0.272986 0.098899 1.457972 3 6 0 -0.746566 0.830102 0.674764 4 6 0 -1.431780 0.031077 -0.375392 5 6 0 -0.937848 -1.363744 -0.530636 6 6 0 -0.442666 -2.040142 0.582681 7 1 0 -1.759425 2.688281 0.369268 8 1 0 0.700660 -1.790441 2.405329 9 1 0 0.841740 0.688670 2.177337 10 6 0 -1.022289 2.120449 0.916845 11 1 0 -1.236737 -1.903101 -1.431028 12 1 0 -0.401459 -3.123412 0.605218 13 1 0 -2.922739 -0.099107 -1.899098 14 8 0 1.958981 1.442240 -0.632500 15 16 0 1.613345 0.072105 -0.445924 16 8 0 0.752859 -0.832073 -1.222124 17 6 0 -2.437430 0.488848 -1.133296 18 1 0 -2.846701 1.485636 -1.041360 19 1 0 -0.521193 2.701452 1.677092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3044632 1.0992026 0.9318583 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 349.5554389558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002471 0.002154 0.001399 Ang= 0.41 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) = 0.959961943875E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0003 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 -0.001209160 -0.000568655 -0.001381280 2 6 0.000405984 -0.000035582 -0.000550138 3 6 0.000115785 -0.000009024 -0.000002938 4 6 -0.000416151 0.000479217 -0.000003549 5 6 0.000685382 -0.000069630 -0.000854849 6 6 0.000848221 0.000256796 0.001828342 7 1 0.000006769 -0.000018226 0.000024021 8 1 -0.000053492 -0.000000543 -0.000033898 9 1 -0.000029145 -0.000052069 0.000132008 10 6 -0.000284393 -0.000012446 0.000106241 11 1 -0.000912910 -0.000238577 0.000068598 12 1 -0.000040481 0.000107902 0.000068038 13 1 -0.000020588 -0.000017275 0.000010003 14 8 -0.000544487 0.000112455 -0.000005486 15 16 0.002419859 0.000448670 0.000940068 16 8 -0.001122637 -0.000393944 -0.000380289 17 6 0.000118170 -0.000006706 0.000063218 18 1 0.000029449 0.000028873 -0.000010388 19 1 0.000003825 -0.000011237 -0.000017725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419859 RMS 0.000588998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586964 RMS 0.000293389 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02379 0.00287 0.00669 0.00950 0.01168 Eigenvalues --- 0.01509 0.01635 0.01720 0.01829 0.01877 Eigenvalues --- 0.01929 0.02239 0.02459 0.02933 0.03822 Eigenvalues --- 0.04340 0.04438 0.04476 0.06070 0.07437 Eigenvalues --- 0.07802 0.08546 0.08598 0.09360 0.10352 Eigenvalues --- 0.10441 0.10768 0.10792 0.10885 0.12725 Eigenvalues --- 0.14634 0.15340 0.17554 0.26004 0.26100 Eigenvalues --- 0.26833 0.26848 0.26965 0.27704 0.27924 Eigenvalues --- 0.28016 0.33359 0.36113 0.36740 0.40172 Eigenvalues --- 0.46135 0.51978 0.59363 0.64504 0.75304 Eigenvalues --- 0.76279 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D34 D41 1 0.72338 0.27774 -0.21231 -0.20823 0.19998 D42 D1 D4 D11 D12 1 0.17988 -0.16673 -0.15070 0.13997 0.11809 RFO step: Lambda0=8.934360125D-06 Lambda=-1.14955274D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01027813 RMS(Int)= 0.00009348 Iteration 2 RMS(Cart)= 0.00008696 RMS(Int)= 0.00003290 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62198 0.00022 0.00000 -0.00099 -0.00100 2.62098 R2 2.66684 -0.00156 0.00000 -0.00269 -0.00269 2.66414 R3 2.06025 -0.00004 0.00000 0.00050 0.00050 2.06075 R4 2.79498 0.00009 0.00000 0.00007 0.00008 2.79506 R5 2.06041 0.00005 0.00000 0.00016 0.00016 2.06057 R6 4.40030 -0.00004 0.00000 -0.00217 -0.00215 4.39815 R7 2.80978 -0.00007 0.00000 -0.00004 -0.00004 2.80974 R8 2.53507 -0.00002 0.00000 -0.00007 -0.00007 2.53500 R9 2.81156 0.00036 0.00000 -0.00020 -0.00020 2.81136 R10 2.53202 -0.00011 0.00000 -0.00001 -0.00001 2.53202 R11 2.63357 0.00055 0.00000 -0.00155 -0.00155 2.63202 R12 2.06227 0.00038 0.00000 0.00067 0.00067 2.06294 R13 3.59511 0.00024 0.00000 0.02524 0.02522 3.62033 R14 2.04901 -0.00010 0.00000 0.00017 0.00017 2.04918 R15 2.04024 -0.00003 0.00000 -0.00010 -0.00010 2.04014 R16 2.04111 -0.00001 0.00000 -0.00007 -0.00007 2.04104 R17 2.04201 0.00001 0.00000 0.00000 0.00000 2.04202 R18 2.69347 -0.00014 0.00000 0.00144 0.00144 2.69491 R19 2.77762 0.00159 0.00000 0.00304 0.00305 2.78066 R20 2.04365 0.00002 0.00000 0.00012 0.00012 2.04377 A1 2.08822 0.00038 0.00000 0.00191 0.00191 2.09012 A2 2.10340 -0.00015 0.00000 -0.00079 -0.00079 2.10262 A3 2.08423 -0.00021 0.00000 -0.00086 -0.00086 2.08337 A4 2.09274 -0.00027 0.00000 -0.00178 -0.00179 2.09095 A5 2.10206 0.00012 0.00000 -0.00012 -0.00012 2.10194 A6 1.67490 0.00021 0.00000 0.00207 0.00210 1.67700 A7 2.02811 0.00003 0.00000 0.00032 0.00033 2.02844 A8 1.54031 0.00037 0.00000 0.00562 0.00562 1.54593 A9 1.81874 -0.00030 0.00000 -0.00344 -0.00346 1.81528 A10 2.01087 0.00006 0.00000 0.00085 0.00083 2.01170 A11 2.11958 0.00008 0.00000 -0.00020 -0.00019 2.11939 A12 2.15272 -0.00014 0.00000 -0.00067 -0.00067 2.15205 A13 2.00921 -0.00016 0.00000 0.00060 0.00057 2.00977 A14 2.16735 -0.00001 0.00000 -0.00063 -0.00062 2.16673 A15 2.10650 0.00017 0.00000 0.00002 0.00004 2.10653 A16 2.08245 -0.00020 0.00000 0.00153 0.00150 2.08395 A17 2.04711 0.00001 0.00000 -0.00101 -0.00099 2.04612 A18 1.64182 0.00003 0.00000 -0.00693 -0.00693 1.63489 A19 2.11361 0.00008 0.00000 -0.00162 -0.00162 2.11200 A20 1.68125 -0.00008 0.00000 -0.00757 -0.00757 1.67368 A21 1.65252 0.00041 0.00000 0.01817 0.01818 1.67070 A22 2.05750 0.00008 0.00000 0.00093 0.00094 2.05843 A23 2.10231 -0.00007 0.00000 -0.00043 -0.00043 2.10188 A24 2.11181 0.00000 0.00000 -0.00037 -0.00037 2.11144 A25 2.15879 0.00001 0.00000 0.00005 0.00005 2.15884 A26 2.15204 -0.00001 0.00000 -0.00008 -0.00008 2.15196 A27 1.97232 0.00000 0.00000 0.00002 0.00002 1.97235 A28 1.80859 -0.00005 0.00000 -0.00803 -0.00824 1.80034 A29 1.67285 -0.00058 0.00000 -0.00760 -0.00766 1.66518 A30 2.29718 -0.00002 0.00000 -0.01348 -0.01363 2.28354 A31 2.09467 0.00020 0.00000 0.00689 0.00693 2.10160 A32 2.15563 0.00000 0.00000 0.00006 0.00006 2.15569 A33 2.15418 -0.00001 0.00000 -0.00020 -0.00020 2.15398 A34 1.97337 0.00001 0.00000 0.00014 0.00014 1.97352 D1 0.48793 0.00014 0.00000 -0.00300 -0.00300 0.48493 D2 -3.03339 -0.00019 0.00000 -0.00770 -0.00771 -3.04109 D3 -1.10760 -0.00037 0.00000 -0.01050 -0.01052 -1.11811 D4 -2.78429 0.00025 0.00000 -0.00073 -0.00072 -2.78501 D5 -0.02243 -0.00008 0.00000 -0.00542 -0.00542 -0.02785 D6 1.90336 -0.00026 0.00000 -0.00823 -0.00823 1.89513 D7 0.01575 0.00000 0.00000 0.00310 0.00311 0.01885 D8 2.99612 0.00006 0.00000 0.00401 0.00402 3.00014 D9 -2.99666 -0.00011 0.00000 0.00085 0.00085 -2.99581 D10 -0.01629 -0.00005 0.00000 0.00176 0.00176 -0.01453 D11 -0.44707 -0.00010 0.00000 -0.00538 -0.00539 -0.45246 D12 2.68851 -0.00025 0.00000 -0.00928 -0.00928 2.67922 D13 3.05870 0.00019 0.00000 -0.00081 -0.00081 3.05789 D14 -0.08891 0.00004 0.00000 -0.00471 -0.00471 -0.09361 D15 1.22629 0.00034 0.00000 0.00018 0.00021 1.22650 D16 -1.92131 0.00019 0.00000 -0.00371 -0.00369 -1.92501 D17 -3.01091 -0.00042 0.00000 -0.02346 -0.02343 -3.03435 D18 0.90943 -0.00012 0.00000 -0.00208 -0.00211 0.90732 D19 1.17980 -0.00020 0.00000 -0.02231 -0.02228 1.15752 D20 -1.18304 0.00010 0.00000 -0.00092 -0.00095 -1.18399 D21 -0.85548 -0.00030 0.00000 -0.02382 -0.02379 -0.87927 D22 3.06486 0.00000 0.00000 -0.00244 -0.00247 3.06240 D23 -0.05516 0.00009 0.00000 0.01312 0.01313 -0.04203 D24 3.06901 0.00000 0.00000 0.01217 0.01217 3.08118 D25 3.09257 0.00025 0.00000 0.01710 0.01711 3.10968 D26 -0.06644 0.00015 0.00000 0.01614 0.01615 -0.05030 D27 -3.13983 0.00009 0.00000 0.00274 0.00274 -3.13708 D28 0.01118 0.00009 0.00000 0.00391 0.00391 0.01509 D29 -0.00475 -0.00007 0.00000 -0.00147 -0.00147 -0.00622 D30 -3.13692 -0.00007 0.00000 -0.00030 -0.00030 -3.13722 D31 0.54526 -0.00003 0.00000 -0.01322 -0.01322 0.53204 D32 -2.89296 -0.00040 0.00000 -0.01746 -0.01746 -2.91042 D33 -1.19301 0.00008 0.00000 -0.00066 -0.00066 -1.19367 D34 -2.57957 0.00006 0.00000 -0.01229 -0.01229 -2.59186 D35 0.26540 -0.00031 0.00000 -0.01653 -0.01653 0.24887 D36 1.96535 0.00017 0.00000 0.00026 0.00027 1.96562 D37 3.13299 0.00007 0.00000 0.00114 0.00114 3.13413 D38 -0.00825 0.00008 0.00000 0.00248 0.00249 -0.00576 D39 -0.02695 -0.00003 0.00000 0.00013 0.00013 -0.02682 D40 3.11500 -0.00002 0.00000 0.00148 0.00148 3.11648 D41 -0.53920 -0.00011 0.00000 0.00457 0.00458 -0.53463 D42 2.76453 -0.00016 0.00000 0.00366 0.00367 2.76820 D43 2.91061 0.00029 0.00000 0.00885 0.00885 2.91946 D44 -0.06884 0.00024 0.00000 0.00794 0.00793 -0.06090 D45 1.17626 -0.00016 0.00000 -0.00761 -0.00761 1.16865 D46 -1.80319 -0.00021 0.00000 -0.00852 -0.00852 -1.81171 D47 0.99133 0.00010 0.00000 -0.00350 -0.00351 0.98782 D48 -1.10510 0.00031 0.00000 -0.00278 -0.00284 -1.10794 D49 3.04805 0.00016 0.00000 -0.00318 -0.00320 3.04485 D50 0.10667 -0.00009 0.00000 0.00388 0.00391 0.11059 D51 -1.88407 0.00057 0.00000 0.02996 0.02983 -1.85424 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.042538 0.001800 NO RMS Displacement 0.010284 0.001200 NO Predicted change in Energy=-5.337850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044475 -1.396633 1.468650 2 6 0 0.341926 -0.065793 1.411866 3 6 0 -0.500562 0.914251 0.692549 4 6 0 -1.347057 0.348793 -0.391162 5 6 0 -1.179292 -1.110262 -0.628411 6 6 0 -0.833990 -1.940688 0.435104 7 1 0 -1.096934 2.960520 0.522406 8 1 0 0.353977 -2.055695 2.240704 9 1 0 1.028384 0.342184 2.154372 10 6 0 -0.494521 2.215230 1.019569 11 1 0 -1.606510 -1.519591 -1.545830 12 1 0 -1.033045 -3.006021 0.398808 13 1 0 -2.829969 0.641910 -1.900062 14 8 0 2.247902 1.017628 -0.626373 15 16 0 1.643136 -0.268362 -0.507151 16 8 0 0.599241 -0.919326 -1.314449 17 6 0 -2.224457 1.062179 -1.109872 18 1 0 -2.398094 2.118986 -0.959247 19 1 0 0.123316 2.626538 1.804211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386963 0.000000 3 C 2.480027 1.479084 0.000000 4 C 2.863937 2.505086 1.486851 0.000000 5 C 2.401558 2.750954 2.510829 1.487708 0.000000 6 C 1.409804 2.419106 2.885850 2.487505 1.392805 7 H 4.581247 3.466991 2.138182 2.778180 4.231126 8 H 1.090502 2.155651 3.456530 3.949912 3.387710 9 H 2.155163 1.090406 2.191315 3.481739 3.837618 10 C 3.667393 2.461018 1.341464 2.490094 3.774076 11 H 3.397376 3.828563 3.486696 2.211658 1.091661 12 H 2.170706 3.400261 3.967160 3.460843 2.161127 13 H 4.823158 4.640111 3.495989 2.135819 2.722488 14 O 3.933544 2.993486 3.050295 3.664204 4.034052 15 S 2.832811 2.327403 2.726407 3.055419 2.947812 16 O 2.896176 2.868366 2.932510 2.499732 1.915798 17 C 4.176944 3.770651 2.498484 1.339886 2.458390 18 H 4.877887 4.231210 2.789344 2.135645 3.467416 19 H 4.040626 2.729536 2.134699 3.488521 4.645224 6 7 8 9 10 6 C 0.000000 7 H 4.909032 0.000000 8 H 2.164413 5.497281 0.000000 9 H 3.411132 3.746461 2.492409 0.000000 10 C 4.210522 1.079596 4.522380 2.667455 0.000000 11 H 2.167536 4.960712 4.297529 4.909212 4.665478 12 H 1.084378 5.968163 2.493899 4.306039 5.285529 13 H 4.013321 3.774614 5.878820 5.604922 4.056341 14 O 4.401866 4.035151 4.610032 3.110625 3.415298 15 S 3.133795 4.358170 3.522385 2.798998 3.615063 16 O 2.481586 4.615652 3.740402 3.715951 4.058251 17 C 3.652063 2.745785 5.253173 4.664189 2.976026 18 H 4.568543 2.143943 5.936458 4.959071 2.747465 19 H 4.863171 1.800993 4.708188 2.481941 1.080073 11 12 13 14 15 11 H 0.000000 12 H 2.513952 0.000000 13 H 2.508868 4.671310 0.000000 14 O 4.705249 5.292009 5.248640 0.000000 15 S 3.633817 3.934144 4.772574 1.426087 0.000000 16 O 2.297649 3.154981 3.813119 2.635018 1.471462 17 C 2.690252 4.499537 1.080588 4.498639 4.134234 18 H 3.769606 5.474793 1.803719 4.786342 4.715438 19 H 5.604057 5.919294 5.136368 3.606965 4.004084 16 17 18 19 16 O 0.000000 17 C 3.455646 0.000000 18 H 4.282700 1.081516 0.000000 19 H 4.746124 4.056000 3.775157 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190381 -1.287595 1.581734 2 6 0 0.277686 0.090716 1.454047 3 6 0 -0.746573 0.823476 0.678389 4 6 0 -1.431228 0.030459 -0.376646 5 6 0 -0.944990 -1.366824 -0.533008 6 6 0 -0.444175 -2.044656 0.575880 7 1 0 -1.772567 2.677723 0.393913 8 1 0 0.710417 -1.802080 2.390475 9 1 0 0.846185 0.677393 2.176268 10 6 0 -1.030176 2.109496 0.933823 11 1 0 -1.257376 -1.907209 -1.428621 12 1 0 -0.405139 -3.128125 0.596968 13 1 0 -2.917376 -0.087632 -1.906072 14 8 0 1.934246 1.456976 -0.631642 15 16 0 1.623058 0.077819 -0.445061 16 8 0 0.759930 -0.827264 -1.220327 17 6 0 -2.431325 0.495793 -1.137281 18 1 0 -2.834020 1.495334 -1.045448 19 1 0 -0.530051 2.686598 1.697621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3032323 1.1001219 0.9314964 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 349.5588561823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002538 -0.000100 -0.001233 Ang= -0.32 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) = 0.955081646174E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0003 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 -0.000087070 -0.000128985 0.000360996 2 6 0.000250714 0.000084154 -0.000023303 3 6 0.000021348 0.000118973 -0.000064306 4 6 -0.000099710 0.000053238 0.000041100 5 6 -0.000070248 0.000167122 0.000016878 6 6 -0.000055679 -0.000224009 0.000026492 7 1 -0.000009562 0.000005239 0.000001672 8 1 0.000003552 -0.000008241 -0.000002977 9 1 0.000022778 -0.000001431 0.000064919 10 6 -0.000118811 0.000001362 0.000142868 11 1 0.000122055 0.000010456 -0.000057307 12 1 -0.000002713 -0.000023054 -0.000003463 13 1 -0.000003706 0.000003422 0.000003620 14 8 0.000060306 0.000038995 -0.000055406 15 16 -0.000293617 0.000080630 -0.000042537 16 8 0.000192592 -0.000229933 -0.000299807 17 6 0.000057336 0.000044852 -0.000095807 18 1 0.000001959 0.000002926 -0.000011490 19 1 0.000008477 0.000004285 -0.000002142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360996 RMS 0.000110900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271635 RMS 0.000073339 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02348 0.00112 0.00662 0.00959 0.01258 Eigenvalues --- 0.01510 0.01654 0.01729 0.01865 0.01889 Eigenvalues --- 0.01933 0.02302 0.02503 0.03007 0.03931 Eigenvalues --- 0.04436 0.04451 0.04690 0.06069 0.07434 Eigenvalues --- 0.07796 0.08546 0.08598 0.09359 0.10345 Eigenvalues --- 0.10464 0.10771 0.10793 0.10886 0.12755 Eigenvalues --- 0.14656 0.15346 0.17559 0.26011 0.26108 Eigenvalues --- 0.26834 0.26849 0.26966 0.27706 0.27925 Eigenvalues --- 0.28016 0.33365 0.36127 0.36961 0.40222 Eigenvalues --- 0.46159 0.51978 0.59381 0.64538 0.75307 Eigenvalues --- 0.76287 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D34 D41 1 0.72904 0.28378 -0.20830 -0.20299 0.19666 D42 D1 D4 D11 D12 1 0.17399 -0.16860 -0.14918 0.14257 0.11986 RFO step: Lambda0=2.321274627D-08 Lambda=-5.28249587D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03525201 RMS(Int)= 0.00039330 Iteration 2 RMS(Cart)= 0.00052831 RMS(Int)= 0.00010104 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62098 0.00022 0.00000 0.00009 0.00015 2.62113 R2 2.66414 0.00017 0.00000 0.00144 0.00156 2.66570 R3 2.06075 0.00000 0.00000 -0.00032 -0.00032 2.06043 R4 2.79506 0.00014 0.00000 0.00063 0.00055 2.79562 R5 2.06057 0.00006 0.00000 -0.00018 -0.00018 2.06039 R6 4.39815 0.00011 0.00000 -0.00977 -0.00975 4.38841 R7 2.80974 0.00007 0.00000 0.00217 0.00201 2.81175 R8 2.53500 0.00004 0.00000 -0.00044 -0.00044 2.53456 R9 2.81136 0.00012 0.00000 0.00151 0.00144 2.81280 R10 2.53202 0.00005 0.00000 0.00016 0.00016 2.53218 R11 2.63202 0.00027 0.00000 -0.00092 -0.00085 2.63117 R12 2.06294 0.00000 0.00000 -0.00068 -0.00068 2.06226 R13 3.62033 0.00010 0.00000 0.00362 0.00363 3.62396 R14 2.04918 0.00002 0.00000 0.00023 0.00023 2.04941 R15 2.04014 0.00001 0.00000 0.00008 0.00008 2.04022 R16 2.04104 0.00000 0.00000 -0.00009 -0.00009 2.04095 R17 2.04202 0.00000 0.00000 0.00014 0.00014 2.04216 R18 2.69491 0.00007 0.00000 0.00209 0.00209 2.69700 R19 2.78066 -0.00001 0.00000 -0.00213 -0.00209 2.77857 R20 2.04377 0.00000 0.00000 0.00013 0.00013 2.04390 A1 2.09012 -0.00009 0.00000 -0.00031 -0.00045 2.08967 A2 2.10262 0.00005 0.00000 0.00058 0.00065 2.10326 A3 2.08337 0.00003 0.00000 -0.00012 -0.00005 2.08332 A4 2.09095 0.00003 0.00000 -0.00285 -0.00291 2.08804 A5 2.10194 -0.00004 0.00000 -0.00143 -0.00134 2.10060 A6 1.67700 0.00003 0.00000 0.00266 0.00255 1.67955 A7 2.02844 -0.00001 0.00000 0.00290 0.00288 2.03132 A8 1.54593 -0.00008 0.00000 0.00038 0.00034 1.54627 A9 1.81528 0.00010 0.00000 0.00048 0.00059 1.81587 A10 2.01170 0.00002 0.00000 -0.00157 -0.00182 2.00989 A11 2.11939 -0.00004 0.00000 0.00027 0.00039 2.11978 A12 2.15205 0.00001 0.00000 0.00125 0.00137 2.15342 A13 2.00977 -0.00001 0.00000 0.00213 0.00189 2.01167 A14 2.16673 0.00001 0.00000 -0.00163 -0.00152 2.16522 A15 2.10653 0.00001 0.00000 -0.00042 -0.00031 2.10622 A16 2.08395 0.00000 0.00000 0.00123 0.00119 2.08514 A17 2.04612 0.00002 0.00000 -0.00050 -0.00054 2.04558 A18 1.63489 0.00006 0.00000 0.00381 0.00383 1.63872 A19 2.11200 -0.00002 0.00000 -0.00059 -0.00050 2.11150 A20 1.67368 0.00009 0.00000 -0.00420 -0.00438 1.66930 A21 1.67070 -0.00015 0.00000 0.00013 0.00025 1.67095 A22 2.05843 0.00000 0.00000 0.00071 0.00058 2.05901 A23 2.10188 0.00000 0.00000 -0.00042 -0.00036 2.10152 A24 2.11144 0.00000 0.00000 -0.00042 -0.00036 2.11108 A25 2.15884 0.00000 0.00000 -0.00018 -0.00018 2.15865 A26 2.15196 0.00000 0.00000 -0.00009 -0.00009 2.15187 A27 1.97235 0.00000 0.00000 0.00027 0.00027 1.97262 A28 1.80034 0.00002 0.00000 0.00100 0.00116 1.80150 A29 1.66518 0.00020 0.00000 0.01170 0.01136 1.67654 A30 2.28354 -0.00004 0.00000 -0.01222 -0.01207 2.27148 A31 2.10160 -0.00021 0.00000 -0.01589 -0.01633 2.08527 A32 2.15569 0.00000 0.00000 -0.00011 -0.00011 2.15557 A33 2.15398 0.00001 0.00000 -0.00008 -0.00008 2.15390 A34 1.97352 -0.00001 0.00000 0.00019 0.00019 1.97371 D1 0.48493 0.00006 0.00000 0.00142 0.00140 0.48633 D2 -3.04109 0.00000 0.00000 -0.00207 -0.00205 -3.04314 D3 -1.11811 0.00012 0.00000 -0.00020 -0.00009 -1.11820 D4 -2.78501 0.00002 0.00000 0.00272 0.00268 -2.78233 D5 -0.02785 -0.00004 0.00000 -0.00077 -0.00078 -0.02863 D6 1.89513 0.00008 0.00000 0.00110 0.00119 1.89632 D7 0.01885 0.00001 0.00000 0.01641 0.01643 0.03528 D8 3.00014 -0.00001 0.00000 0.01547 0.01545 3.01559 D9 -2.99581 0.00005 0.00000 0.01508 0.01512 -2.98069 D10 -0.01453 0.00003 0.00000 0.01413 0.01414 -0.00039 D11 -0.45246 -0.00010 0.00000 -0.03220 -0.03220 -0.48466 D12 2.67922 -0.00011 0.00000 -0.03725 -0.03720 2.64202 D13 3.05789 -0.00004 0.00000 -0.02798 -0.02804 3.02985 D14 -0.09361 -0.00005 0.00000 -0.03304 -0.03304 -0.12665 D15 1.22650 -0.00011 0.00000 -0.02902 -0.02918 1.19732 D16 -1.92501 -0.00011 0.00000 -0.03407 -0.03418 -1.95918 D17 -3.03435 0.00001 0.00000 -0.04105 -0.04113 -3.07548 D18 0.90732 -0.00004 0.00000 -0.03301 -0.03320 0.87412 D19 1.15752 -0.00002 0.00000 -0.03831 -0.03833 1.11920 D20 -1.18399 -0.00007 0.00000 -0.03027 -0.03039 -1.21438 D21 -0.87927 0.00000 0.00000 -0.04146 -0.04145 -0.92072 D22 3.06240 -0.00005 0.00000 -0.03341 -0.03352 3.02888 D23 -0.04203 0.00003 0.00000 0.04299 0.04301 0.00098 D24 3.08118 0.00005 0.00000 0.04797 0.04804 3.12921 D25 3.10968 0.00004 0.00000 0.04816 0.04813 -3.12538 D26 -0.05030 0.00006 0.00000 0.05314 0.05315 0.00285 D27 -3.13708 0.00001 0.00000 0.00356 0.00354 -3.13355 D28 0.01509 0.00001 0.00000 0.00414 0.00412 0.01921 D29 -0.00622 0.00000 0.00000 -0.00192 -0.00190 -0.00812 D30 -3.13722 0.00000 0.00000 -0.00134 -0.00132 -3.13854 D31 0.53204 0.00003 0.00000 -0.02795 -0.02795 0.50409 D32 -2.91042 0.00002 0.00000 -0.02757 -0.02751 -2.93793 D33 -1.19367 -0.00011 0.00000 -0.02548 -0.02528 -1.21895 D34 -2.59186 0.00001 0.00000 -0.03273 -0.03277 -2.62463 D35 0.24887 0.00000 0.00000 -0.03235 -0.03233 0.21653 D36 1.96562 -0.00013 0.00000 -0.03026 -0.03010 1.93551 D37 3.13413 -0.00001 0.00000 -0.00080 -0.00082 3.13331 D38 -0.00576 0.00000 0.00000 0.00063 0.00061 -0.00515 D39 -0.02682 0.00002 0.00000 0.00446 0.00448 -0.02233 D40 3.11648 0.00002 0.00000 0.00589 0.00591 3.12239 D41 -0.53463 -0.00005 0.00000 -0.00306 -0.00305 -0.53768 D42 2.76820 -0.00003 0.00000 -0.00211 -0.00207 2.76613 D43 2.91946 -0.00005 0.00000 -0.00349 -0.00352 2.91594 D44 -0.06090 -0.00004 0.00000 -0.00254 -0.00253 -0.06344 D45 1.16865 0.00007 0.00000 -0.00086 -0.00095 1.16770 D46 -1.81171 0.00009 0.00000 0.00009 0.00003 -1.81168 D47 0.98782 -0.00006 0.00000 -0.04045 -0.04029 0.94753 D48 -1.10794 -0.00009 0.00000 -0.04173 -0.04150 -1.14944 D49 3.04485 -0.00006 0.00000 -0.04037 -0.04024 3.00461 D50 0.11059 0.00009 0.00000 0.04517 0.04506 0.15564 D51 -1.85424 -0.00011 0.00000 0.03800 0.03808 -1.81616 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.122448 0.001800 NO RMS Displacement 0.035331 0.001200 NO Predicted change in Energy=-2.743961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031800 -1.394749 1.471952 2 6 0 0.356459 -0.064715 1.407536 3 6 0 -0.499889 0.913993 0.702302 4 6 0 -1.334424 0.350562 -0.393137 5 6 0 -1.185369 -1.113502 -0.616402 6 6 0 -0.840404 -1.937644 0.451511 7 1 0 -1.135428 2.950938 0.569699 8 1 0 0.376952 -2.054213 2.238019 9 1 0 1.054845 0.341494 2.139676 10 6 0 -0.519727 2.208095 1.054173 11 1 0 -1.624965 -1.526789 -1.525738 12 1 0 -1.054109 -3.000609 0.427542 13 1 0 -2.779538 0.655517 -1.936088 14 8 0 2.183105 1.037558 -0.688592 15 16 0 1.623112 -0.265379 -0.528476 16 8 0 0.593104 -0.957959 -1.316743 17 6 0 -2.182939 1.072742 -1.137447 18 1 0 -2.338704 2.134435 -1.001893 19 1 0 0.088692 2.616071 1.847792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387042 0.000000 3 C 2.478257 1.479376 0.000000 4 C 2.867316 2.504788 1.487915 0.000000 5 C 2.402300 2.752002 2.513882 1.488472 0.000000 6 C 1.410630 2.419572 2.882825 2.488648 1.392353 7 H 4.573516 3.467255 2.137905 2.780037 4.234265 8 H 1.090334 2.155974 3.455072 3.954078 3.387256 9 H 2.154342 1.090310 2.193398 3.481929 3.838169 10 C 3.659658 2.461347 1.341233 2.491759 3.777156 11 H 3.397316 3.829856 3.491043 2.211707 1.091303 12 H 2.171335 3.401406 3.963175 3.461565 2.160606 13 H 4.834087 4.640370 3.496386 2.135896 2.722568 14 O 3.935718 2.990885 3.024618 3.596146 3.997360 15 S 2.831240 2.322244 2.722658 3.024024 2.935066 16 O 2.891040 2.876732 2.962328 2.506121 1.917717 17 C 4.186273 3.770847 2.498507 1.339970 2.458922 18 H 4.888441 4.231491 2.788369 2.135735 3.468124 19 H 4.030193 2.729860 2.134395 3.489922 4.648140 6 7 8 9 10 6 C 0.000000 7 H 4.898902 0.000000 8 H 2.164984 5.488362 0.000000 9 H 3.411208 3.751175 2.491711 0.000000 10 C 4.201569 1.079638 4.513623 2.672413 0.000000 11 H 2.166529 4.967951 4.295546 4.909900 4.671921 12 H 1.084499 5.953799 2.494278 4.306824 5.273407 13 H 4.023102 3.775053 5.893151 5.604726 4.056958 14 O 4.392410 4.031994 4.624532 3.123552 3.422380 15 S 3.134606 4.377239 3.522263 2.794683 3.635190 16 O 2.478195 4.671826 3.726235 3.721373 4.108958 17 C 3.659182 2.745769 5.265421 4.664494 2.976323 18 H 4.575928 2.141133 5.951184 4.959865 2.746181 19 H 4.852746 1.801146 4.695416 2.488443 1.080023 11 12 13 14 15 11 H 0.000000 12 H 2.512633 0.000000 13 H 2.502776 4.683066 0.000000 14 O 4.666700 5.294535 5.131279 0.000000 15 S 3.624320 3.944992 4.713041 1.427191 0.000000 16 O 2.299365 3.150914 3.789671 2.627692 1.470357 17 C 2.686944 4.507287 1.080664 4.389196 4.080127 18 H 3.766750 5.482896 1.803956 4.663480 4.656095 19 H 5.610759 5.905099 5.136951 3.648495 4.037803 16 17 18 19 16 O 0.000000 17 C 3.444170 0.000000 18 H 4.272883 1.081587 0.000000 19 H 4.800251 4.056331 3.774245 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258232 -1.282166 1.582695 2 6 0 0.266535 0.099587 1.461976 3 6 0 -0.800195 0.772796 0.689039 4 6 0 -1.406197 -0.044202 -0.396856 5 6 0 -0.850907 -1.417362 -0.543942 6 6 0 -0.331275 -2.069198 0.571290 7 1 0 -1.967784 2.546436 0.440893 8 1 0 0.804742 -1.770565 2.389926 9 1 0 0.798446 0.713075 2.189630 10 6 0 -1.189188 2.023890 0.976013 11 1 0 -1.125814 -1.973116 -1.441998 12 1 0 -0.242374 -3.149793 0.594737 13 1 0 -2.821866 -0.215214 -1.987040 14 8 0 1.793605 1.578614 -0.641814 15 16 0 1.609374 0.179157 -0.430977 16 8 0 0.840012 -0.803475 -1.208452 17 6 0 -2.393194 0.383338 -1.195959 18 1 0 -2.840700 1.364814 -1.116746 19 1 0 -0.746428 2.616637 1.762819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2880210 1.1106439 0.9432330 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 349.7603009032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 -0.002885 0.005579 -0.030874 Ang= -3.61 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) = 0.958097317647E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0003 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 -0.000920730 -0.000445179 -0.000202518 2 6 0.000292287 0.000044488 -0.000371887 3 6 -0.000442346 -0.000383783 -0.000382966 4 6 0.000281803 -0.000044524 0.000138691 5 6 -0.000353508 0.000699655 0.000059959 6 6 0.000629031 -0.000392545 0.000941175 7 1 -0.000006349 -0.000001709 0.000028931 8 1 -0.000069104 -0.000023060 0.000049372 9 1 -0.000049141 0.000234431 0.000015878 10 6 -0.000030511 -0.000020193 -0.000025653 11 1 0.000004725 -0.000038809 -0.000211226 12 1 0.000175476 -0.000037726 -0.000055272 13 1 -0.000015725 0.000005637 0.000001442 14 8 0.000226399 -0.000140842 0.000123217 15 16 0.002047764 0.000788346 0.000342919 16 8 -0.001815605 -0.000193072 -0.000441392 17 6 0.000070948 -0.000066021 -0.000017466 18 1 -0.000015980 0.000018715 0.000010013 19 1 -0.000009433 -0.000003807 -0.000003219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047764 RMS 0.000471360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597752 RMS 0.000261199 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02343 0.00165 0.00678 0.00950 0.01219 Eigenvalues --- 0.01594 0.01712 0.01724 0.01863 0.01887 Eigenvalues --- 0.01933 0.02281 0.02510 0.03060 0.03939 Eigenvalues --- 0.04436 0.04452 0.04806 0.06068 0.07442 Eigenvalues --- 0.07793 0.08546 0.08598 0.09298 0.10302 Eigenvalues --- 0.10471 0.10772 0.10792 0.10885 0.12768 Eigenvalues --- 0.14705 0.15346 0.17571 0.26017 0.26112 Eigenvalues --- 0.26834 0.26850 0.26967 0.27706 0.27925 Eigenvalues --- 0.28016 0.33410 0.36144 0.36959 0.40249 Eigenvalues --- 0.46158 0.51975 0.59396 0.64484 0.75313 Eigenvalues --- 0.76283 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D41 D34 1 0.72782 0.28245 -0.19761 0.19672 -0.18895 D42 D1 D11 D4 D12 1 0.17373 -0.17352 0.15804 -0.15247 0.13853 RFO step: Lambda0=4.777921476D-06 Lambda=-9.11973476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01459620 RMS(Int)= 0.00013535 Iteration 2 RMS(Cart)= 0.00014618 RMS(Int)= 0.00004822 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62113 0.00051 0.00000 -0.00043 -0.00041 2.62072 R2 2.66570 -0.00071 0.00000 -0.00103 -0.00098 2.66473 R3 2.06043 0.00002 0.00000 0.00031 0.00031 2.06074 R4 2.79562 0.00006 0.00000 -0.00043 -0.00046 2.79515 R5 2.06039 0.00007 0.00000 0.00010 0.00010 2.06049 R6 4.38841 0.00045 0.00000 0.01245 0.01247 4.40087 R7 2.81175 -0.00046 0.00000 -0.00186 -0.00195 2.80980 R8 2.53456 -0.00002 0.00000 0.00028 0.00028 2.53484 R9 2.81280 -0.00035 0.00000 -0.00135 -0.00138 2.81142 R10 2.53218 -0.00004 0.00000 0.00001 0.00001 2.53219 R11 2.63117 0.00066 0.00000 0.00072 0.00074 2.63191 R12 2.06226 0.00019 0.00000 0.00077 0.00077 2.06303 R13 3.62396 -0.00025 0.00000 -0.00431 -0.00430 3.61966 R14 2.04941 0.00000 0.00000 -0.00015 -0.00015 2.04925 R15 2.04022 -0.00001 0.00000 -0.00009 -0.00009 2.04013 R16 2.04095 -0.00001 0.00000 0.00000 0.00000 2.04094 R17 2.04216 0.00001 0.00000 -0.00009 -0.00009 2.04207 R18 2.69700 -0.00005 0.00000 -0.00163 -0.00163 2.69537 R19 2.77857 0.00160 0.00000 0.00205 0.00208 2.78066 R20 2.04390 0.00002 0.00000 -0.00005 -0.00005 2.04385 A1 2.08967 0.00011 0.00000 0.00027 0.00022 2.08989 A2 2.10326 -0.00005 0.00000 -0.00037 -0.00034 2.10292 A3 2.08332 -0.00007 0.00000 -0.00007 -0.00004 2.08327 A4 2.08804 -0.00021 0.00000 0.00070 0.00071 2.08874 A5 2.10060 0.00004 0.00000 0.00179 0.00182 2.10242 A6 1.67955 0.00037 0.00000 -0.00106 -0.00112 1.67843 A7 2.03132 0.00008 0.00000 -0.00189 -0.00193 2.02939 A8 1.54627 0.00016 0.00000 0.00132 0.00131 1.54758 A9 1.81587 -0.00031 0.00000 -0.00186 -0.00180 1.81407 A10 2.00989 0.00011 0.00000 0.00169 0.00167 2.01155 A11 2.11978 -0.00003 0.00000 -0.00078 -0.00077 2.11901 A12 2.15342 -0.00008 0.00000 -0.00090 -0.00088 2.15254 A13 2.01167 0.00001 0.00000 -0.00129 -0.00132 2.01035 A14 2.16522 0.00002 0.00000 0.00084 0.00085 2.16607 A15 2.10622 -0.00003 0.00000 0.00047 0.00048 2.10671 A16 2.08514 0.00012 0.00000 0.00112 0.00114 2.08628 A17 2.04558 -0.00010 0.00000 -0.00032 -0.00037 2.04521 A18 1.63872 -0.00013 0.00000 -0.00662 -0.00660 1.63212 A19 2.11150 0.00001 0.00000 -0.00018 -0.00014 2.11135 A20 1.66930 0.00005 0.00000 0.00442 0.00432 1.67361 A21 1.67095 -0.00002 0.00000 -0.00005 0.00001 1.67095 A22 2.05901 -0.00016 0.00000 -0.00043 -0.00048 2.05853 A23 2.10152 0.00003 0.00000 0.00015 0.00017 2.10170 A24 2.11108 0.00014 0.00000 0.00026 0.00028 2.11136 A25 2.15865 0.00002 0.00000 0.00016 0.00016 2.15882 A26 2.15187 -0.00001 0.00000 0.00007 0.00007 2.15194 A27 1.97262 -0.00001 0.00000 -0.00022 -0.00022 1.97239 A28 1.80150 0.00032 0.00000 -0.00161 -0.00154 1.79996 A29 1.67654 -0.00086 0.00000 -0.00933 -0.00947 1.66708 A30 2.27148 0.00020 0.00000 0.00822 0.00829 2.27977 A31 2.08527 0.00050 0.00000 0.01274 0.01255 2.09782 A32 2.15557 0.00001 0.00000 0.00009 0.00009 2.15566 A33 2.15390 0.00000 0.00000 0.00002 0.00002 2.15392 A34 1.97371 -0.00001 0.00000 -0.00011 -0.00011 1.97360 D1 0.48633 0.00016 0.00000 0.00123 0.00123 0.48757 D2 -3.04314 -0.00008 0.00000 0.00257 0.00258 -3.04056 D3 -1.11820 -0.00020 0.00000 0.00022 0.00027 -1.11793 D4 -2.78233 0.00013 0.00000 -0.00022 -0.00023 -2.78256 D5 -0.02863 -0.00012 0.00000 0.00112 0.00112 -0.02751 D6 1.89632 -0.00024 0.00000 -0.00123 -0.00119 1.89512 D7 0.03528 -0.00025 0.00000 -0.01012 -0.01011 0.02517 D8 3.01559 -0.00019 0.00000 -0.01027 -0.01028 3.00530 D9 -2.98069 -0.00022 0.00000 -0.00866 -0.00864 -2.98933 D10 -0.00039 -0.00015 0.00000 -0.00882 -0.00881 -0.00920 D11 -0.48466 -0.00012 0.00000 0.01158 0.01157 -0.47310 D12 2.64202 -0.00018 0.00000 0.01252 0.01254 2.65456 D13 3.02985 0.00012 0.00000 0.00952 0.00949 3.03934 D14 -0.12665 0.00006 0.00000 0.01047 0.01046 -0.11619 D15 1.19732 0.00038 0.00000 0.01114 0.01105 1.20837 D16 -1.95918 0.00033 0.00000 0.01208 0.01202 -1.94716 D17 -3.07548 0.00011 0.00000 0.02651 0.02648 -3.04900 D18 0.87412 0.00015 0.00000 0.02211 0.02200 0.89612 D19 1.11920 0.00030 0.00000 0.02569 0.02566 1.14486 D20 -1.21438 0.00033 0.00000 0.02130 0.02118 -1.19321 D21 -0.92072 0.00020 0.00000 0.02748 0.02749 -0.89324 D22 3.02888 0.00024 0.00000 0.02308 0.02300 3.05188 D23 0.00098 0.00009 0.00000 -0.01515 -0.01514 -0.01416 D24 3.12921 0.00005 0.00000 -0.01376 -0.01373 3.11548 D25 -3.12538 0.00015 0.00000 -0.01611 -0.01613 -3.14151 D26 0.00285 0.00011 0.00000 -0.01473 -0.01472 -0.01187 D27 -3.13355 0.00005 0.00000 0.00024 0.00022 -3.13333 D28 0.01921 0.00002 0.00000 -0.00082 -0.00084 0.01837 D29 -0.00812 -0.00001 0.00000 0.00128 0.00130 -0.00682 D30 -3.13854 -0.00003 0.00000 0.00022 0.00024 -3.13831 D31 0.50409 -0.00003 0.00000 0.00791 0.00791 0.51200 D32 -2.93793 0.00007 0.00000 0.01008 0.01011 -2.92782 D33 -1.21895 -0.00004 0.00000 0.00647 0.00657 -1.21238 D34 -2.62463 0.00000 0.00000 0.00657 0.00655 -2.61808 D35 0.21653 0.00010 0.00000 0.00874 0.00875 0.22528 D36 1.93551 0.00000 0.00000 0.00513 0.00521 1.94073 D37 3.13331 0.00003 0.00000 -0.00042 -0.00044 3.13287 D38 -0.00515 0.00001 0.00000 -0.00160 -0.00161 -0.00676 D39 -0.02233 -0.00001 0.00000 0.00102 0.00103 -0.02130 D40 3.12239 -0.00003 0.00000 -0.00015 -0.00014 3.12225 D41 -0.53768 0.00012 0.00000 0.00515 0.00515 -0.53253 D42 2.76613 0.00006 0.00000 0.00532 0.00533 2.77146 D43 2.91594 0.00003 0.00000 0.00291 0.00289 2.91883 D44 -0.06344 -0.00003 0.00000 0.00307 0.00307 -0.06036 D45 1.16770 0.00002 0.00000 0.00024 0.00020 1.16790 D46 -1.81168 -0.00004 0.00000 0.00040 0.00038 -1.81130 D47 0.94753 0.00021 0.00000 0.02822 0.02835 0.97587 D48 -1.14944 0.00010 0.00000 0.02751 0.02764 -1.12181 D49 3.00461 0.00008 0.00000 0.02691 0.02700 3.03161 D50 0.15564 -0.00020 0.00000 -0.02983 -0.02986 0.12578 D51 -1.81616 0.00010 0.00000 -0.02250 -0.02246 -1.83862 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.072478 0.001800 NO RMS Displacement 0.014598 0.001200 NO Predicted change in Energy=-4.367161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036393 -1.395020 1.471296 2 6 0 0.350860 -0.064837 1.408561 3 6 0 -0.501620 0.913354 0.698455 4 6 0 -1.341440 0.349537 -0.391333 5 6 0 -1.185783 -1.112470 -0.618660 6 6 0 -0.837140 -1.939580 0.446271 7 1 0 -1.125113 2.953413 0.554127 8 1 0 0.369088 -2.053656 2.240042 9 1 0 1.045603 0.343818 2.142882 10 6 0 -0.512618 2.210025 1.041707 11 1 0 -1.621849 -1.524572 -1.530716 12 1 0 -1.041701 -3.004108 0.416296 13 1 0 -2.798669 0.650770 -1.923607 14 8 0 2.221459 1.023725 -0.660971 15 16 0 1.633492 -0.268595 -0.524529 16 8 0 0.588420 -0.934256 -1.318201 17 6 0 -2.198456 1.069161 -1.128357 18 1 0 -2.358978 2.129628 -0.989027 19 1 0 0.099812 2.619510 1.831451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386826 0.000000 3 C 2.478368 1.479132 0.000000 4 C 2.866359 2.505035 1.486884 0.000000 5 C 2.401842 2.751078 2.511341 1.487741 0.000000 6 C 1.410113 2.419092 2.883644 2.489168 1.392746 7 H 4.575520 3.466755 2.138087 2.778644 4.232082 8 H 1.090499 2.155712 3.455108 3.952895 3.387570 9 H 2.155296 1.090364 2.191949 3.481415 3.837443 10 C 3.661651 2.460727 1.341380 2.490374 3.774777 11 H 3.397430 3.829067 3.488208 2.211133 1.091709 12 H 2.170906 3.400460 3.964569 3.462520 2.161061 13 H 4.831230 4.640579 3.495797 2.135913 2.722738 14 O 3.936341 2.994506 3.045551 3.636135 4.021742 15 S 2.835607 2.328840 2.729725 3.041389 2.944367 16 O 2.895512 2.871855 2.944274 2.496311 1.915441 17 C 4.183886 3.771063 2.498153 1.339978 2.458620 18 H 4.885768 4.231705 2.788673 2.135731 3.467674 19 H 4.032953 2.729025 2.134565 3.488660 4.645801 6 7 8 9 10 6 C 0.000000 7 H 4.902647 0.000000 8 H 2.164628 5.490509 0.000000 9 H 3.411322 3.747818 2.492989 0.000000 10 C 4.204650 1.079588 4.515793 2.668964 0.000000 11 H 2.167136 4.964440 4.296787 4.909328 4.668508 12 H 1.084418 5.959699 2.493940 4.306570 5.278091 13 H 4.021670 3.773874 5.889361 5.604372 4.055908 14 O 4.400248 4.049655 4.617080 3.115526 3.432433 15 S 3.136665 4.376613 3.525339 2.799240 3.633517 16 O 2.481181 4.642820 3.736611 3.717739 4.082640 17 C 3.658573 2.744672 5.262165 4.663802 2.975365 18 H 4.575426 2.140646 5.947192 4.958744 2.745794 19 H 4.856120 1.800970 4.698716 2.484005 1.080021 11 12 13 14 15 11 H 0.000000 12 H 2.513256 0.000000 13 H 2.504273 4.681903 0.000000 14 O 4.692684 5.294540 5.189897 0.000000 15 S 3.631409 3.940158 4.737795 1.426328 0.000000 16 O 2.297591 3.154372 3.788297 2.632956 1.471460 17 C 2.687344 4.507278 1.080615 4.444790 4.103417 18 H 3.766957 5.483192 1.803827 4.723456 4.680497 19 H 5.607289 5.910227 5.135912 3.641440 4.030381 16 17 18 19 16 O 0.000000 17 C 3.437499 0.000000 18 H 4.264140 1.081559 0.000000 19 H 4.773709 4.055377 3.773689 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219132 -1.286226 1.583281 2 6 0 0.270080 0.094064 1.458821 3 6 0 -0.775074 0.798635 0.684829 4 6 0 -1.418767 -0.003843 -0.388721 5 6 0 -0.902810 -1.391262 -0.537818 6 6 0 -0.393314 -2.057480 0.574076 7 1 0 -1.875241 2.613455 0.425063 8 1 0 0.751062 -1.788868 2.391730 9 1 0 0.821631 0.694359 2.182928 10 6 0 -1.113703 2.066919 0.960665 11 1 0 -1.197650 -1.939289 -1.434792 12 1 0 -0.329652 -3.139818 0.595421 13 1 0 -2.859910 -0.141157 -1.959191 14 8 0 1.876384 1.514197 -0.631652 15 16 0 1.619498 0.124485 -0.438979 16 8 0 0.793218 -0.813628 -1.215123 17 6 0 -2.404131 0.448061 -1.176364 18 1 0 -2.823774 1.441528 -1.094556 19 1 0 -0.643741 2.650272 1.738662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947355 1.1033514 0.9373794 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 349.6146706212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.000921 -0.001904 0.016699 Ang= 1.93 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) = 0.953795490034E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0003 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 -0.000150142 -0.000285426 0.000122113 2 6 0.000295516 0.000112571 -0.000164148 3 6 -0.000006601 0.000092578 -0.000018985 4 6 -0.000087431 0.000077050 -0.000044370 5 6 -0.000225772 0.000138737 0.000009488 6 6 0.000134405 -0.000131412 0.000172369 7 1 -0.000005513 0.000008044 0.000000296 8 1 -0.000029924 -0.000002011 -0.000000040 9 1 -0.000030521 0.000025959 0.000048954 10 6 -0.000041168 0.000032195 0.000071831 11 1 0.000089842 -0.000031136 -0.000054876 12 1 0.000007398 -0.000000925 -0.000006001 13 1 -0.000001076 0.000001715 0.000002056 14 8 0.000124581 -0.000005170 -0.000018572 15 16 -0.000102112 0.000134351 0.000189139 16 8 0.000063230 -0.000170793 -0.000297752 17 6 -0.000042574 -0.000004534 -0.000001662 18 1 -0.000002156 0.000004619 -0.000008175 19 1 0.000010017 0.000003589 -0.000001663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297752 RMS 0.000105531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273071 RMS 0.000058581 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02375 0.00192 0.00658 0.00914 0.01363 Eigenvalues --- 0.01607 0.01701 0.01739 0.01854 0.01887 Eigenvalues --- 0.01939 0.02300 0.02509 0.03052 0.03926 Eigenvalues --- 0.04434 0.04450 0.04770 0.06068 0.07445 Eigenvalues --- 0.07848 0.08547 0.08598 0.09338 0.10308 Eigenvalues --- 0.10471 0.10773 0.10793 0.10886 0.12785 Eigenvalues --- 0.14690 0.15344 0.17571 0.26016 0.26112 Eigenvalues --- 0.26834 0.26851 0.26968 0.27706 0.27925 Eigenvalues --- 0.28017 0.33455 0.36145 0.37054 0.40256 Eigenvalues --- 0.46184 0.51974 0.59394 0.64444 0.75311 Eigenvalues --- 0.76275 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D41 D34 1 0.72937 0.27672 -0.20143 0.19980 -0.19179 D42 D1 D11 D4 D12 1 0.17588 -0.17293 0.15668 -0.15206 0.13695 RFO step: Lambda0=8.986041616D-10 Lambda=-5.51486670D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00473945 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62072 0.00027 0.00000 0.00069 0.00069 2.62141 R2 2.66473 -0.00007 0.00000 -0.00025 -0.00026 2.66447 R3 2.06074 -0.00001 0.00000 -0.00014 -0.00014 2.06060 R4 2.79515 0.00015 0.00000 0.00043 0.00043 2.79558 R5 2.06049 0.00002 0.00000 0.00010 0.00010 2.06059 R6 4.40087 -0.00002 0.00000 -0.00395 -0.00395 4.39692 R7 2.80980 0.00011 0.00000 0.00023 0.00023 2.81004 R8 2.53484 0.00006 0.00000 0.00005 0.00005 2.53489 R9 2.81142 0.00012 0.00000 0.00018 0.00018 2.81160 R10 2.53219 0.00003 0.00000 -0.00005 -0.00005 2.53214 R11 2.63191 0.00024 0.00000 0.00039 0.00039 2.63229 R12 2.06303 0.00002 0.00000 0.00001 0.00001 2.06304 R13 3.61966 0.00015 0.00000 0.00371 0.00371 3.62336 R14 2.04925 0.00000 0.00000 0.00003 0.00003 2.04929 R15 2.04013 0.00001 0.00000 0.00003 0.00003 2.04015 R16 2.04094 0.00001 0.00000 0.00004 0.00004 2.04098 R17 2.04207 0.00000 0.00000 0.00001 0.00001 2.04208 R18 2.69537 0.00005 0.00000 -0.00024 -0.00024 2.69513 R19 2.78066 0.00019 0.00000 -0.00032 -0.00031 2.78034 R20 2.04385 0.00000 0.00000 -0.00001 -0.00001 2.04384 A1 2.08989 -0.00004 0.00000 -0.00050 -0.00050 2.08939 A2 2.10292 0.00004 0.00000 0.00012 0.00012 2.10304 A3 2.08327 0.00000 0.00000 0.00030 0.00030 2.08357 A4 2.08874 0.00000 0.00000 -0.00042 -0.00042 2.08832 A5 2.10242 -0.00002 0.00000 -0.00026 -0.00026 2.10216 A6 1.67843 0.00001 0.00000 0.00121 0.00122 1.67964 A7 2.02939 -0.00001 0.00000 -0.00041 -0.00041 2.02898 A8 1.54758 0.00004 0.00000 0.00062 0.00062 1.54820 A9 1.81407 0.00002 0.00000 0.00101 0.00101 1.81509 A10 2.01155 0.00000 0.00000 -0.00001 -0.00001 2.01154 A11 2.11901 -0.00003 0.00000 -0.00010 -0.00009 2.11891 A12 2.15254 0.00003 0.00000 0.00010 0.00010 2.15263 A13 2.01035 -0.00003 0.00000 -0.00038 -0.00038 2.00997 A14 2.16607 0.00004 0.00000 0.00032 0.00032 2.16639 A15 2.10671 -0.00001 0.00000 0.00004 0.00005 2.10675 A16 2.08628 0.00001 0.00000 -0.00089 -0.00089 2.08539 A17 2.04521 0.00002 0.00000 0.00070 0.00070 2.04591 A18 1.63212 0.00008 0.00000 0.00176 0.00176 1.63388 A19 2.11135 -0.00003 0.00000 0.00006 0.00006 2.11142 A20 1.67361 -0.00002 0.00000 0.00076 0.00077 1.67438 A21 1.67095 -0.00007 0.00000 -0.00208 -0.00208 1.66887 A22 2.05853 0.00002 0.00000 0.00025 0.00025 2.05878 A23 2.10170 -0.00001 0.00000 0.00007 0.00007 2.10177 A24 2.11136 -0.00001 0.00000 -0.00029 -0.00029 2.11107 A25 2.15882 0.00001 0.00000 0.00002 0.00002 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97239 0.00000 0.00000 -0.00002 -0.00002 1.97237 A28 1.79996 0.00005 0.00000 0.00247 0.00245 1.80242 A29 1.66708 0.00008 0.00000 0.00237 0.00237 1.66945 A30 2.27977 0.00002 0.00000 0.00277 0.00276 2.28252 A31 2.09782 -0.00012 0.00000 -0.00248 -0.00248 2.09533 A32 2.15566 0.00000 0.00000 -0.00006 -0.00006 2.15560 A33 2.15392 0.00001 0.00000 0.00011 0.00011 2.15403 A34 1.97360 -0.00001 0.00000 -0.00004 -0.00004 1.97355 D1 0.48757 0.00006 0.00000 0.00348 0.00348 0.49105 D2 -3.04056 -0.00001 0.00000 0.00018 0.00018 -3.04039 D3 -1.11793 0.00001 0.00000 0.00212 0.00212 -1.11581 D4 -2.78256 0.00005 0.00000 0.00273 0.00273 -2.77983 D5 -0.02751 -0.00003 0.00000 -0.00057 -0.00057 -0.02808 D6 1.89512 -0.00001 0.00000 0.00137 0.00138 1.89650 D7 0.02517 -0.00003 0.00000 -0.00358 -0.00358 0.02159 D8 3.00530 -0.00002 0.00000 -0.00340 -0.00340 3.00190 D9 -2.98933 -0.00002 0.00000 -0.00283 -0.00283 -2.99216 D10 -0.00920 -0.00001 0.00000 -0.00265 -0.00265 -0.01185 D11 -0.47310 -0.00005 0.00000 0.00119 0.00119 -0.47191 D12 2.65456 -0.00006 0.00000 0.00037 0.00037 2.65492 D13 3.03934 0.00003 0.00000 0.00432 0.00432 3.04366 D14 -0.11619 0.00001 0.00000 0.00350 0.00350 -0.11269 D15 1.20837 -0.00002 0.00000 0.00292 0.00292 1.21129 D16 -1.94716 -0.00003 0.00000 0.00210 0.00210 -1.94506 D17 -3.04900 0.00006 0.00000 0.00653 0.00654 -3.04246 D18 0.89612 -0.00001 0.00000 0.00164 0.00165 0.89777 D19 1.14486 0.00005 0.00000 0.00685 0.00685 1.15171 D20 -1.19321 -0.00002 0.00000 0.00196 0.00196 -1.19125 D21 -0.89324 0.00005 0.00000 0.00701 0.00701 -0.88623 D22 3.05188 -0.00002 0.00000 0.00212 0.00212 3.05400 D23 -0.01416 0.00000 0.00000 -0.00525 -0.00525 -0.01940 D24 3.11548 0.00000 0.00000 -0.00648 -0.00648 3.10901 D25 -3.14151 0.00002 0.00000 -0.00441 -0.00441 3.13727 D26 -0.01187 0.00001 0.00000 -0.00564 -0.00564 -0.01751 D27 -3.13333 0.00001 0.00000 0.00053 0.00053 -3.13280 D28 0.01837 0.00002 0.00000 0.00067 0.00067 0.01904 D29 -0.00682 -0.00001 0.00000 -0.00036 -0.00036 -0.00718 D30 -3.13831 0.00000 0.00000 -0.00022 -0.00022 -3.13853 D31 0.51200 0.00003 0.00000 0.00527 0.00527 0.51726 D32 -2.92782 0.00003 0.00000 0.00482 0.00482 -2.92301 D33 -1.21238 0.00000 0.00000 0.00348 0.00349 -1.20889 D34 -2.61808 0.00003 0.00000 0.00645 0.00645 -2.61164 D35 0.22528 0.00003 0.00000 0.00600 0.00600 0.23128 D36 1.94073 0.00000 0.00000 0.00467 0.00467 1.94540 D37 3.13287 0.00000 0.00000 0.00055 0.00055 3.13342 D38 -0.00676 0.00001 0.00000 0.00041 0.00041 -0.00635 D39 -0.02130 0.00000 0.00000 -0.00075 -0.00075 -0.02205 D40 3.12225 0.00000 0.00000 -0.00088 -0.00089 3.12136 D41 -0.53253 -0.00002 0.00000 -0.00084 -0.00084 -0.53337 D42 2.77146 -0.00003 0.00000 -0.00105 -0.00105 2.77041 D43 2.91883 -0.00003 0.00000 -0.00047 -0.00047 2.91836 D44 -0.06036 -0.00004 0.00000 -0.00069 -0.00069 -0.06105 D45 1.16790 0.00007 0.00000 0.00150 0.00150 1.16940 D46 -1.81130 0.00006 0.00000 0.00129 0.00129 -1.81001 D47 0.97587 -0.00001 0.00000 0.00258 0.00258 0.97845 D48 -1.12181 -0.00004 0.00000 0.00311 0.00310 -1.11870 D49 3.03161 0.00001 0.00000 0.00329 0.00328 3.03489 D50 0.12578 0.00003 0.00000 -0.00312 -0.00312 0.12266 D51 -1.83862 -0.00013 0.00000 -0.01014 -0.01015 -1.84877 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.021197 0.001800 NO RMS Displacement 0.004740 0.001200 NO Predicted change in Energy=-2.756706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038696 -1.394529 1.471373 2 6 0 0.350534 -0.064585 1.407720 3 6 0 -0.501077 0.914009 0.696655 4 6 0 -1.342763 0.349762 -0.391637 5 6 0 -1.184090 -1.111698 -0.621009 6 6 0 -0.836578 -1.939118 0.444318 7 1 0 -1.122344 2.954680 0.550709 8 1 0 0.363792 -2.052616 2.242054 9 1 0 1.043478 0.344153 2.143775 10 6 0 -0.510309 2.211075 1.038568 11 1 0 -1.617371 -1.523792 -1.534403 12 1 0 -1.040081 -3.003830 0.413105 13 1 0 -2.806229 0.648737 -1.918324 14 8 0 2.232676 1.018815 -0.655078 15 16 0 1.634967 -0.269194 -0.521563 16 8 0 0.592223 -0.932161 -1.320228 17 6 0 -2.204531 1.067845 -1.124568 18 1 0 -2.367957 2.127579 -0.983106 19 1 0 0.103329 2.620714 1.827323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387193 0.000000 3 C 2.478575 1.479358 0.000000 4 C 2.865999 2.505320 1.487008 0.000000 5 C 2.402079 2.750865 2.511221 1.487835 0.000000 6 C 1.409977 2.418937 2.883846 2.488779 1.392950 7 H 4.575755 3.466958 2.138133 2.778884 4.232276 8 H 1.090424 2.156051 3.455014 3.952225 3.387978 9 H 2.155514 1.090419 2.191926 3.481737 3.837393 10 C 3.661983 2.460885 1.341406 2.490573 3.774784 11 H 3.397589 3.828580 3.488067 2.211680 1.091716 12 H 2.170841 3.400328 3.964895 3.462053 2.161087 13 H 4.829515 4.640749 3.496028 2.135858 2.722773 14 O 3.937658 2.995221 3.051486 3.647025 4.026727 15 S 2.835370 2.326751 2.728866 3.044153 2.943940 16 O 2.899117 2.872770 2.944736 2.499956 1.917401 17 C 4.182468 3.771371 2.498455 1.339953 2.458714 18 H 4.884175 4.232236 2.789191 2.135764 3.467790 19 H 4.033491 2.729104 2.134610 3.488867 4.645716 6 7 8 9 10 6 C 0.000000 7 H 4.903289 0.000000 8 H 2.164631 5.490197 0.000000 9 H 3.411172 3.747465 2.493218 0.000000 10 C 4.205198 1.079602 4.515694 2.668545 0.000000 11 H 2.167364 4.964822 4.297242 4.909005 4.668512 12 H 1.084435 5.960667 2.494137 4.306440 5.278930 13 H 4.019775 3.774780 5.886857 5.604789 4.056520 14 O 4.402085 4.056803 4.617336 3.114953 3.437133 15 S 3.135300 4.375603 3.526197 2.798228 3.631522 16 O 2.483759 4.641948 3.741318 3.719130 4.081596 17 C 3.657120 2.745511 5.260010 4.664264 2.975991 18 H 4.573913 2.142017 5.944589 4.959423 2.746815 19 H 4.856769 1.800986 4.698921 2.483295 1.080042 11 12 13 14 15 11 H 0.000000 12 H 2.513277 0.000000 13 H 2.506125 4.679325 0.000000 14 O 4.696906 5.294678 5.208004 0.000000 15 S 3.630091 3.937984 4.745288 1.426201 0.000000 16 O 2.297434 3.156053 3.795580 2.634353 1.471294 17 C 2.688737 4.505432 1.080620 4.462245 4.110113 18 H 3.768265 5.481242 1.803799 4.743709 4.688383 19 H 5.607044 5.911252 5.136545 3.641773 4.026755 16 17 18 19 16 O 0.000000 17 C 3.443855 0.000000 18 H 4.270635 1.081553 0.000000 19 H 4.771689 4.056019 3.774778 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209866 -1.283400 1.586068 2 6 0 0.270517 0.096441 1.456975 3 6 0 -0.770607 0.805403 0.681130 4 6 0 -1.421637 0.002915 -0.388153 5 6 0 -0.910846 -1.386644 -0.536037 6 6 0 -0.405084 -2.053309 0.577548 7 1 0 -1.858664 2.626779 0.415928 8 1 0 0.736636 -1.786973 2.397210 9 1 0 0.824354 0.695271 2.180633 10 6 0 -1.100116 2.077065 0.952548 11 1 0 -1.206925 -1.934783 -1.432544 12 1 0 -0.346431 -3.135913 0.600532 13 1 0 -2.870734 -0.133857 -1.951258 14 8 0 1.895054 1.499930 -0.631672 15 16 0 1.620078 0.113909 -0.438322 16 8 0 0.789489 -0.818652 -1.216240 17 6 0 -2.409548 0.455845 -1.171965 18 1 0 -2.826174 1.450586 -1.090302 19 1 0 -0.624932 2.660222 1.727545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2966073 1.1011669 0.9355788 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 349.5384664225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001161 -0.000072 0.003025 Ang= 0.37 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) = 0.953633190977E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0003 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 0.000030826 -0.000000248 0.000024252 2 6 -0.000030576 0.000019470 -0.000041120 3 6 -0.000009024 0.000022470 -0.000026730 4 6 0.000120986 -0.000034783 -0.000060904 5 6 -0.000181085 0.000022195 0.000146258 6 6 0.000028010 -0.000019027 -0.000115170 7 1 0.000001465 0.000000541 -0.000001027 8 1 0.000006038 -0.000007238 -0.000003937 9 1 0.000010227 -0.000002900 0.000000522 10 6 -0.000030568 -0.000011266 0.000019611 11 1 0.000071728 0.000017752 -0.000018388 12 1 -0.000003851 -0.000001003 0.000007983 13 1 0.000002600 0.000001781 -0.000004040 14 8 -0.000044169 0.000005948 0.000002351 15 16 0.000191244 0.000006850 0.000036742 16 8 -0.000164279 -0.000014025 0.000036856 17 6 0.000000464 -0.000006550 -0.000004482 18 1 -0.000002960 -0.000000421 0.000003213 19 1 0.000002923 0.000000455 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191244 RMS 0.000054718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089193 RMS 0.000024284 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02398 0.00135 0.00634 0.00928 0.01353 Eigenvalues --- 0.01577 0.01667 0.01779 0.01867 0.01929 Eigenvalues --- 0.01971 0.02304 0.02515 0.03088 0.03920 Eigenvalues --- 0.04437 0.04451 0.05083 0.06067 0.07456 Eigenvalues --- 0.07869 0.08547 0.08598 0.09331 0.10301 Eigenvalues --- 0.10478 0.10773 0.10793 0.10886 0.12786 Eigenvalues --- 0.14689 0.15344 0.17569 0.26017 0.26112 Eigenvalues --- 0.26834 0.26851 0.26968 0.27707 0.27925 Eigenvalues --- 0.28017 0.33477 0.36148 0.37095 0.40262 Eigenvalues --- 0.46196 0.51977 0.59403 0.64504 0.75311 Eigenvalues --- 0.76279 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D41 D34 1 0.72831 0.27716 -0.20311 0.19938 -0.19351 D1 D42 D11 D4 D12 1 -0.17618 0.17536 0.15768 -0.15449 0.13930 RFO step: Lambda0=5.729949447D-09 Lambda=-1.47554309D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00321056 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62141 0.00002 0.00000 0.00000 0.00000 2.62141 R2 2.66447 0.00004 0.00000 0.00005 0.00005 2.66452 R3 2.06060 0.00000 0.00000 0.00001 0.00001 2.06062 R4 2.79558 0.00001 0.00000 0.00004 0.00004 2.79562 R5 2.06059 0.00001 0.00000 0.00002 0.00002 2.06061 R6 4.39692 -0.00001 0.00000 -0.00066 -0.00066 4.39626 R7 2.81004 -0.00002 0.00000 -0.00006 -0.00006 2.80998 R8 2.53489 -0.00001 0.00000 -0.00005 -0.00005 2.53484 R9 2.81160 -0.00006 0.00000 -0.00015 -0.00015 2.81145 R10 2.53214 0.00000 0.00000 0.00003 0.00003 2.53218 R11 2.63229 -0.00005 0.00000 -0.00017 -0.00017 2.63213 R12 2.06304 -0.00002 0.00000 0.00000 0.00000 2.06305 R13 3.62336 -0.00006 0.00000 -0.00009 -0.00009 3.62327 R14 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69513 -0.00001 0.00000 0.00016 0.00016 2.69529 R19 2.78034 0.00009 0.00000 0.00027 0.00027 2.78062 R20 2.04384 0.00000 0.00000 0.00001 0.00001 2.04385 A1 2.08939 0.00000 0.00000 -0.00001 -0.00001 2.08938 A2 2.10304 0.00000 0.00000 0.00004 0.00004 2.10308 A3 2.08357 0.00000 0.00000 -0.00004 -0.00004 2.08354 A4 2.08832 0.00000 0.00000 -0.00025 -0.00025 2.08807 A5 2.10216 0.00000 0.00000 0.00001 0.00001 2.10217 A6 1.67964 0.00000 0.00000 0.00018 0.00018 1.67982 A7 2.02898 0.00000 0.00000 0.00004 0.00004 2.02902 A8 1.54820 0.00002 0.00000 0.00079 0.00079 1.54899 A9 1.81509 -0.00002 0.00000 -0.00045 -0.00045 1.81463 A10 2.01154 -0.00002 0.00000 -0.00007 -0.00007 2.01146 A11 2.11891 0.00001 0.00000 -0.00003 -0.00003 2.11888 A12 2.15263 0.00000 0.00000 0.00010 0.00010 2.15273 A13 2.00997 0.00002 0.00000 0.00009 0.00009 2.01006 A14 2.16639 0.00000 0.00000 -0.00009 -0.00009 2.16631 A15 2.10675 -0.00002 0.00000 0.00000 0.00000 2.10675 A16 2.08539 0.00005 0.00000 0.00076 0.00076 2.08615 A17 2.04591 -0.00002 0.00000 -0.00012 -0.00012 2.04579 A18 1.63388 -0.00003 0.00000 -0.00114 -0.00114 1.63274 A19 2.11142 -0.00001 0.00000 -0.00001 -0.00001 2.11141 A20 1.67438 -0.00002 0.00000 -0.00072 -0.00072 1.67366 A21 1.66887 -0.00001 0.00000 -0.00025 -0.00025 1.66862 A22 2.05878 -0.00002 0.00000 -0.00005 -0.00005 2.05872 A23 2.10177 0.00000 0.00000 -0.00003 -0.00003 2.10174 A24 2.11107 0.00002 0.00000 0.00009 0.00009 2.11116 A25 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15882 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A28 1.80242 0.00000 0.00000 -0.00061 -0.00061 1.80181 A29 1.66945 -0.00007 0.00000 -0.00072 -0.00072 1.66872 A30 2.28252 -0.00001 0.00000 -0.00123 -0.00123 2.28130 A31 2.09533 0.00006 0.00000 0.00066 0.00066 2.09600 A32 2.15560 0.00000 0.00000 0.00001 0.00001 2.15561 A33 2.15403 0.00000 0.00000 -0.00003 -0.00003 2.15400 A34 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 D1 0.49105 -0.00002 0.00000 0.00030 0.00030 0.49135 D2 -3.04039 -0.00001 0.00000 -0.00026 -0.00026 -3.04065 D3 -1.11581 -0.00004 0.00000 -0.00069 -0.00069 -1.11649 D4 -2.77983 -0.00001 0.00000 0.00022 0.00022 -2.77961 D5 -0.02808 0.00000 0.00000 -0.00034 -0.00034 -0.02842 D6 1.89650 -0.00003 0.00000 -0.00076 -0.00076 1.89573 D7 0.02159 -0.00001 0.00000 0.00060 0.00060 0.02219 D8 3.00190 0.00000 0.00000 0.00069 0.00069 3.00259 D9 -2.99216 -0.00002 0.00000 0.00067 0.00067 -2.99149 D10 -0.01185 -0.00001 0.00000 0.00076 0.00076 -0.01110 D11 -0.47191 0.00000 0.00000 -0.00310 -0.00310 -0.47501 D12 2.65492 0.00000 0.00000 -0.00381 -0.00381 2.65111 D13 3.04366 0.00000 0.00000 -0.00256 -0.00256 3.04110 D14 -0.11269 -0.00001 0.00000 -0.00327 -0.00327 -0.11596 D15 1.21129 0.00001 0.00000 -0.00246 -0.00246 1.20883 D16 -1.94506 0.00001 0.00000 -0.00317 -0.00317 -1.94823 D17 -3.04246 -0.00002 0.00000 -0.00279 -0.00279 -3.04525 D18 0.89777 0.00003 0.00000 -0.00092 -0.00092 0.89685 D19 1.15171 -0.00002 0.00000 -0.00263 -0.00263 1.14908 D20 -1.19125 0.00002 0.00000 -0.00076 -0.00076 -1.19201 D21 -0.88623 -0.00003 0.00000 -0.00284 -0.00284 -0.88907 D22 3.05400 0.00002 0.00000 -0.00097 -0.00097 3.05303 D23 -0.01940 0.00003 0.00000 0.00469 0.00469 -0.01471 D24 3.10901 0.00002 0.00000 0.00514 0.00514 3.11415 D25 3.13727 0.00004 0.00000 0.00542 0.00542 -3.14050 D26 -0.01751 0.00002 0.00000 0.00587 0.00587 -0.01164 D27 -3.13280 0.00000 0.00000 0.00051 0.00051 -3.13229 D28 0.01904 0.00001 0.00000 0.00058 0.00058 0.01962 D29 -0.00718 0.00000 0.00000 -0.00026 -0.00026 -0.00744 D30 -3.13853 0.00000 0.00000 -0.00019 -0.00019 -3.13872 D31 0.51726 -0.00004 0.00000 -0.00388 -0.00388 0.51338 D32 -2.92301 0.00002 0.00000 -0.00159 -0.00159 -2.92460 D33 -1.20889 -0.00001 0.00000 -0.00249 -0.00249 -1.21138 D34 -2.61164 -0.00003 0.00000 -0.00431 -0.00431 -2.61595 D35 0.23128 0.00004 0.00000 -0.00203 -0.00203 0.22925 D36 1.94540 0.00001 0.00000 -0.00293 -0.00293 1.94247 D37 3.13342 0.00000 0.00000 -0.00006 -0.00006 3.13336 D38 -0.00635 0.00000 0.00000 0.00014 0.00014 -0.00621 D39 -0.02205 -0.00001 0.00000 0.00042 0.00042 -0.02163 D40 3.12136 -0.00001 0.00000 0.00061 0.00061 3.12198 D41 -0.53337 0.00004 0.00000 0.00112 0.00112 -0.53225 D42 2.77041 0.00003 0.00000 0.00105 0.00105 2.77146 D43 2.91836 -0.00003 0.00000 -0.00124 -0.00124 2.91712 D44 -0.06105 -0.00004 0.00000 -0.00131 -0.00131 -0.06236 D45 1.16940 0.00000 0.00000 -0.00049 -0.00049 1.16891 D46 -1.81001 -0.00001 0.00000 -0.00056 -0.00056 -1.81057 D47 0.97845 0.00002 0.00000 -0.00110 -0.00110 0.97735 D48 -1.11870 -0.00002 0.00000 -0.00160 -0.00160 -1.12030 D49 3.03489 0.00000 0.00000 -0.00142 -0.00142 3.03347 D50 0.12266 -0.00002 0.00000 0.00158 0.00158 0.12425 D51 -1.84877 0.00006 0.00000 0.00372 0.00372 -1.84505 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011269 0.001800 NO RMS Displacement 0.003211 0.001200 NO Predicted change in Energy=-7.349202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037309 -1.394339 1.471451 2 6 0 0.351995 -0.064466 1.406805 3 6 0 -0.501175 0.913904 0.697259 4 6 0 -1.341988 0.349921 -0.391805 5 6 0 -1.185711 -1.112017 -0.619248 6 6 0 -0.837102 -1.939047 0.445908 7 1 0 -1.126526 2.953581 0.555323 8 1 0 0.366483 -2.052362 2.241514 9 1 0 1.046117 0.344419 2.141681 10 6 0 -0.512965 2.210258 1.041690 11 1 0 -1.619573 -1.524455 -1.532213 12 1 0 -1.041324 -3.003653 0.415674 13 1 0 -2.801866 0.650070 -1.921726 14 8 0 2.228353 1.019878 -0.659447 15 16 0 1.634155 -0.269597 -0.523515 16 8 0 0.590217 -0.933989 -1.319700 17 6 0 -2.200774 1.068914 -1.127372 18 1 0 -2.361994 2.129235 -0.987742 19 1 0 0.099960 2.619593 1.831147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387191 0.000000 3 C 2.478412 1.479379 0.000000 4 C 2.866418 2.505253 1.486978 0.000000 5 C 2.401989 2.750780 2.511202 1.487755 0.000000 6 C 1.410005 2.418952 2.883635 2.489186 1.392862 7 H 4.574941 3.466937 2.138105 2.778942 4.232281 8 H 1.090431 2.156079 3.454893 3.952746 3.387848 9 H 2.155527 1.090429 2.191981 3.481613 3.837316 10 C 3.661155 2.460860 1.341382 2.490591 3.774760 11 H 3.397424 3.828378 3.488116 2.211531 1.091718 12 H 2.170853 3.400367 3.964631 3.462495 2.161063 13 H 4.830739 4.640746 3.495979 2.135882 2.722749 14 O 3.937307 2.994313 3.049952 3.642501 4.025223 15 S 2.835264 2.326402 2.729578 3.042791 2.944567 16 O 2.897626 2.871698 2.945160 2.498566 1.917354 17 C 4.183548 3.771370 2.498388 1.339971 2.458659 18 H 4.885423 4.232247 2.789069 2.135769 3.467729 19 H 4.032352 2.729058 2.134582 3.488860 4.645675 6 7 8 9 10 6 C 0.000000 7 H 4.902402 0.000000 8 H 2.164638 5.489242 0.000000 9 H 3.411213 3.747617 2.493276 0.000000 10 C 4.204373 1.079601 4.514746 2.668721 0.000000 11 H 2.167283 4.965250 4.296990 4.908778 4.668794 12 H 1.084438 5.959479 2.494107 4.306518 5.277871 13 H 4.021134 3.774744 5.888476 5.604612 4.056487 14 O 4.401597 4.058335 4.617444 3.114521 3.438851 15 S 3.135913 4.378827 3.525709 2.797512 3.634511 16 O 2.482892 4.645010 3.739393 3.717974 4.084050 17 C 3.658229 2.745439 5.261422 4.664107 2.975935 18 H 4.575103 2.141722 5.946296 4.959241 2.746646 19 H 4.855735 1.800984 4.697509 2.483558 1.080035 11 12 13 14 15 11 H 0.000000 12 H 2.513297 0.000000 13 H 2.505613 4.681094 0.000000 14 O 4.694879 5.294853 5.199347 0.000000 15 S 3.630274 3.938949 4.741209 1.426287 0.000000 16 O 2.297169 3.155464 3.791821 2.633822 1.471439 17 C 2.688355 4.506785 1.080621 4.454045 4.106450 18 H 3.767903 5.482726 1.803813 4.733892 4.683920 19 H 5.607327 5.909905 5.136504 3.645847 4.030583 16 17 18 19 16 O 0.000000 17 C 3.440674 0.000000 18 H 4.267211 1.081559 0.000000 19 H 4.774529 4.055960 3.774626 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215203 -1.283372 1.585526 2 6 0 0.270348 0.096744 1.456934 3 6 0 -0.774367 0.801622 0.682158 4 6 0 -1.420040 -0.002040 -0.389447 5 6 0 -0.905542 -1.390258 -0.536280 6 6 0 -0.397266 -2.055315 0.577012 7 1 0 -1.873566 2.616936 0.421600 8 1 0 0.744437 -1.785226 2.396139 9 1 0 0.822011 0.697510 2.180662 10 6 0 -1.111871 2.070419 0.957024 11 1 0 -1.198821 -1.939157 -1.433244 12 1 0 -0.334865 -3.137714 0.599907 13 1 0 -2.863524 -0.141388 -1.957544 14 8 0 1.885594 1.508502 -0.632046 15 16 0 1.619889 0.120700 -0.437878 16 8 0 0.793191 -0.816075 -1.215152 17 6 0 -2.406215 0.449054 -1.176527 18 1 0 -2.825038 1.442982 -1.096131 19 1 0 -0.640630 2.654319 1.733856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956742 1.1017676 0.9363697 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 349.5601662457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000357 0.000308 -0.002094 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953547318363E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0003 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 -0.000003355 -0.000055723 0.000010938 2 6 0.000025351 0.000043528 -0.000033292 3 6 -0.000013980 0.000012249 -0.000000283 4 6 0.000018532 -0.000008096 -0.000017654 5 6 -0.000050712 0.000050596 0.000002275 6 6 0.000022860 -0.000036733 0.000020854 7 1 0.000000702 0.000001050 -0.000000509 8 1 0.000000349 -0.000002884 -0.000001975 9 1 -0.000001071 0.000001244 0.000005923 10 6 -0.000011362 0.000003252 0.000007216 11 1 0.000016895 0.000002153 -0.000004019 12 1 -0.000003800 -0.000000251 0.000003652 13 1 0.000000379 0.000000648 -0.000001157 14 8 0.000004099 0.000004648 -0.000000377 15 16 0.000060145 0.000023026 0.000057306 16 8 -0.000062170 -0.000037054 -0.000046140 17 6 -0.000004131 -0.000002879 -0.000001997 18 1 -0.000000564 0.000000809 -0.000000349 19 1 0.000001834 0.000000415 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062170 RMS 0.000023261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077616 RMS 0.000011768 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02408 0.00165 0.00598 0.00938 0.01288 Eigenvalues --- 0.01514 0.01658 0.01789 0.01866 0.01930 Eigenvalues --- 0.01999 0.02307 0.02522 0.03122 0.03917 Eigenvalues --- 0.04438 0.04450 0.05255 0.06067 0.07468 Eigenvalues --- 0.07875 0.08547 0.08598 0.09337 0.10295 Eigenvalues --- 0.10480 0.10773 0.10792 0.10886 0.12789 Eigenvalues --- 0.14699 0.15344 0.17566 0.26019 0.26113 Eigenvalues --- 0.26834 0.26852 0.26968 0.27707 0.27925 Eigenvalues --- 0.28017 0.33488 0.36143 0.37103 0.40270 Eigenvalues --- 0.46175 0.51976 0.59401 0.64499 0.75311 Eigenvalues --- 0.76276 Eigenvectors required to have negative eigenvalues: R13 R6 D31 D41 D34 1 0.72472 0.28484 -0.19577 0.19562 -0.18681 D1 D42 D11 D4 D12 1 -0.18266 0.17291 0.16765 -0.16017 0.15387 RFO step: Lambda0=9.496640630D-09 Lambda=-1.44857550D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106259 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62141 0.00006 0.00000 0.00012 0.00012 2.62153 R2 2.66452 0.00000 0.00000 0.00002 0.00002 2.66454 R3 2.06062 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.79562 0.00002 0.00000 0.00005 0.00005 2.79568 R5 2.06061 0.00000 0.00000 0.00002 0.00002 2.06064 R6 4.39626 -0.00001 0.00000 -0.00060 -0.00060 4.39566 R7 2.80998 0.00001 0.00000 -0.00001 -0.00001 2.80997 R8 2.53484 0.00001 0.00000 -0.00001 -0.00001 2.53484 R9 2.81145 -0.00001 0.00000 -0.00011 -0.00011 2.81134 R10 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R11 2.63213 0.00004 0.00000 0.00002 0.00002 2.63214 R12 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R13 3.62327 0.00000 0.00000 0.00084 0.00084 3.62411 R14 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69529 0.00001 0.00000 0.00005 0.00005 2.69534 R19 2.78062 0.00008 0.00000 0.00015 0.00015 2.78077 R20 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 A1 2.08938 -0.00001 0.00000 -0.00008 -0.00008 2.08929 A2 2.10308 0.00001 0.00000 0.00005 0.00005 2.10313 A3 2.08354 0.00000 0.00000 0.00003 0.00003 2.08356 A4 2.08807 0.00000 0.00000 -0.00012 -0.00012 2.08795 A5 2.10217 0.00000 0.00000 -0.00004 -0.00004 2.10214 A6 1.67982 0.00000 0.00000 0.00005 0.00005 1.67987 A7 2.02902 0.00000 0.00000 -0.00003 -0.00003 2.02899 A8 1.54899 0.00001 0.00000 0.00058 0.00058 1.54956 A9 1.81463 -0.00001 0.00000 -0.00013 -0.00013 1.81450 A10 2.01146 0.00000 0.00000 -0.00003 -0.00003 2.01143 A11 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A12 2.15273 0.00000 0.00000 0.00004 0.00004 2.15277 A13 2.01006 0.00001 0.00000 0.00001 0.00001 2.01006 A14 2.16631 0.00000 0.00000 0.00000 0.00000 2.16630 A15 2.10675 -0.00001 0.00000 -0.00001 -0.00001 2.10675 A16 2.08615 0.00001 0.00000 0.00027 0.00027 2.08642 A17 2.04579 0.00000 0.00000 0.00001 0.00001 2.04580 A18 1.63274 0.00001 0.00000 -0.00038 -0.00038 1.63236 A19 2.11141 -0.00001 0.00000 -0.00004 -0.00004 2.11137 A20 1.67366 -0.00001 0.00000 -0.00015 -0.00015 1.67351 A21 1.66862 -0.00001 0.00000 -0.00028 -0.00028 1.66834 A22 2.05872 -0.00001 0.00000 -0.00001 -0.00001 2.05871 A23 2.10174 0.00000 0.00000 0.00001 0.00001 2.10176 A24 2.11116 0.00001 0.00000 0.00001 0.00001 2.11117 A25 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 1.80181 0.00000 0.00000 -0.00008 -0.00008 1.80173 A29 1.66872 -0.00001 0.00000 0.00004 0.00004 1.66877 A30 2.28130 0.00000 0.00000 -0.00023 -0.00023 2.28107 A31 2.09600 0.00000 0.00000 -0.00014 -0.00014 2.09585 A32 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A33 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A34 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 0.49135 0.00000 0.00000 0.00030 0.00030 0.49164 D2 -3.04065 -0.00001 0.00000 -0.00025 -0.00025 -3.04089 D3 -1.11649 -0.00002 0.00000 -0.00038 -0.00038 -1.11688 D4 -2.77961 0.00000 0.00000 0.00021 0.00021 -2.77940 D5 -0.02842 0.00000 0.00000 -0.00033 -0.00033 -0.02875 D6 1.89573 -0.00001 0.00000 -0.00047 -0.00047 1.89526 D7 0.02219 0.00000 0.00000 0.00015 0.00015 0.02235 D8 3.00259 0.00000 0.00000 0.00023 0.00023 3.00282 D9 -2.99149 -0.00001 0.00000 0.00024 0.00024 -2.99126 D10 -0.01110 0.00000 0.00000 0.00031 0.00031 -0.01079 D11 -0.47501 0.00000 0.00000 -0.00131 -0.00131 -0.47632 D12 2.65111 -0.00001 0.00000 -0.00160 -0.00160 2.64951 D13 3.04110 0.00000 0.00000 -0.00078 -0.00078 3.04032 D14 -0.11596 0.00000 0.00000 -0.00108 -0.00108 -0.11704 D15 1.20883 0.00000 0.00000 -0.00092 -0.00092 1.20791 D16 -1.94823 0.00000 0.00000 -0.00122 -0.00122 -1.94945 D17 -3.04525 0.00001 0.00000 -0.00018 -0.00018 -3.04542 D18 0.89685 0.00001 0.00000 0.00009 0.00009 0.89694 D19 1.14908 0.00000 0.00000 -0.00012 -0.00012 1.14896 D20 -1.19201 0.00001 0.00000 0.00014 0.00014 -1.19187 D21 -0.88907 0.00000 0.00000 -0.00023 -0.00023 -0.88930 D22 3.05303 0.00000 0.00000 0.00003 0.00003 3.05306 D23 -0.01471 0.00001 0.00000 0.00173 0.00173 -0.01298 D24 3.11415 0.00000 0.00000 0.00180 0.00180 3.11595 D25 -3.14050 0.00001 0.00000 0.00203 0.00203 -3.13847 D26 -0.01164 0.00001 0.00000 0.00210 0.00210 -0.00954 D27 -3.13229 0.00000 0.00000 0.00023 0.00023 -3.13206 D28 0.01962 0.00000 0.00000 0.00026 0.00026 0.01988 D29 -0.00744 0.00000 0.00000 -0.00010 -0.00010 -0.00754 D30 -3.13872 0.00000 0.00000 -0.00006 -0.00006 -3.13878 D31 0.51338 -0.00001 0.00000 -0.00130 -0.00130 0.51209 D32 -2.92460 0.00000 0.00000 -0.00043 -0.00043 -2.92502 D33 -1.21138 0.00000 0.00000 -0.00094 -0.00094 -1.21233 D34 -2.61595 0.00000 0.00000 -0.00136 -0.00136 -2.61731 D35 0.22925 0.00001 0.00000 -0.00050 -0.00050 0.22876 D36 1.94247 0.00000 0.00000 -0.00101 -0.00101 1.94145 D37 3.13336 0.00000 0.00000 0.00001 0.00001 3.13338 D38 -0.00621 0.00000 0.00000 0.00011 0.00011 -0.00611 D39 -0.02163 0.00000 0.00000 0.00009 0.00009 -0.02154 D40 3.12198 0.00000 0.00000 0.00019 0.00019 3.12216 D41 -0.53225 0.00000 0.00000 0.00031 0.00031 -0.53194 D42 2.77146 0.00000 0.00000 0.00023 0.00023 2.77169 D43 2.91712 -0.00001 0.00000 -0.00061 -0.00061 2.91651 D44 -0.06236 -0.00001 0.00000 -0.00068 -0.00068 -0.06305 D45 1.16891 0.00001 0.00000 -0.00017 -0.00017 1.16874 D46 -1.81057 0.00000 0.00000 -0.00024 -0.00024 -1.81082 D47 0.97735 0.00000 0.00000 0.00012 0.00012 0.97747 D48 -1.12030 -0.00001 0.00000 -0.00008 -0.00008 -1.12038 D49 3.03347 0.00000 0.00000 0.00004 0.00004 3.03352 D50 0.12425 0.00000 0.00000 0.00003 0.00003 0.12428 D51 -1.84505 0.00000 0.00000 0.00021 0.00021 -1.84484 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003359 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-6.768049D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036785 -1.394214 1.471446 2 6 0 0.352612 -0.064330 1.406281 3 6 0 -0.501266 0.913941 0.697391 4 6 0 -1.341829 0.350026 -0.391897 5 6 0 -1.186343 -1.112044 -0.618648 6 6 0 -0.837317 -1.938949 0.446480 7 1 0 -1.128304 2.953212 0.557100 8 1 0 0.367493 -2.052180 2.241292 9 1 0 1.047093 0.344664 2.140777 10 6 0 -0.514070 2.210017 1.042813 11 1 0 -1.620314 -1.524663 -1.531475 12 1 0 -1.041879 -3.003501 0.416618 13 1 0 -2.800644 0.650462 -1.922791 14 8 0 2.228013 1.019559 -0.660569 15 16 0 1.634031 -0.269987 -0.524091 16 8 0 0.589778 -0.934467 -1.319937 17 6 0 -2.199716 1.069268 -1.128289 18 1 0 -2.360234 2.129782 -0.989298 19 1 0 0.098655 2.619250 1.832479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478404 1.479408 0.000000 4 C 2.866629 2.505247 1.486975 0.000000 5 C 2.401998 2.750714 2.511156 1.487697 0.000000 6 C 1.410015 2.418955 2.883551 2.489340 1.392870 7 H 4.574664 3.466955 2.138102 2.778986 4.232264 8 H 1.090424 2.156157 3.454888 3.952981 3.387849 9 H 2.155572 1.090442 2.191998 3.481582 3.837273 10 C 3.660875 2.460874 1.341377 2.490611 3.774718 11 H 3.397369 3.828240 3.488109 2.211482 1.091713 12 H 2.170870 3.400406 3.964524 3.462631 2.161077 13 H 4.831197 4.640762 3.495985 2.135893 2.722717 14 O 3.937144 2.993963 3.050275 3.642010 4.025335 15 S 2.835081 2.326084 2.730055 3.042637 2.944913 16 O 2.897545 2.871524 2.945607 2.498457 1.917797 17 C 4.183973 3.771401 2.498393 1.339982 2.458614 18 H 4.885921 4.232311 2.789077 2.135782 3.467685 19 H 4.031945 2.729055 2.134574 3.488870 4.645622 6 7 8 9 10 6 C 0.000000 7 H 4.902055 0.000000 8 H 2.164657 5.488885 0.000000 9 H 3.411236 3.747653 2.493355 0.000000 10 C 4.204048 1.079601 4.514402 2.668763 0.000000 11 H 2.167261 4.965439 4.296909 4.908653 4.668894 12 H 1.084439 5.958996 2.494149 4.306592 5.277449 13 H 4.021585 3.774816 5.889054 5.604567 4.056530 14 O 4.401656 4.060369 4.617132 3.114097 3.440599 15 S 3.136081 4.380466 3.525291 2.797108 3.635925 16 O 2.483105 4.646409 3.739124 3.717775 4.085198 17 C 3.658606 2.745489 5.261946 4.664077 2.975970 18 H 4.575511 2.141736 5.946933 4.959223 2.746677 19 H 4.855328 1.800986 4.696984 2.483611 1.080035 11 12 13 14 15 11 H 0.000000 12 H 2.513288 0.000000 13 H 2.505489 4.681617 0.000000 14 O 4.694802 5.295048 5.197772 0.000000 15 S 3.630399 3.939230 4.740246 1.426313 0.000000 16 O 2.297300 3.155761 3.790830 2.633780 1.471519 17 C 2.688260 4.507191 1.080623 4.452642 4.105640 18 H 3.767811 5.483179 1.803817 4.732089 4.682890 19 H 5.607411 5.909383 5.136547 3.648077 4.032182 16 17 18 19 16 O 0.000000 17 C 3.439907 0.000000 18 H 4.266323 1.081561 0.000000 19 H 4.775754 4.055996 3.774671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216785 -1.282825 1.585676 2 6 0 0.270218 0.097383 1.456686 3 6 0 -0.775806 0.800663 0.682166 4 6 0 -1.419706 -0.003681 -0.389989 5 6 0 -0.904022 -1.391482 -0.536017 6 6 0 -0.394940 -2.055705 0.577415 7 1 0 -1.878936 2.613773 0.422907 8 1 0 0.746819 -1.783853 2.396267 9 1 0 0.821094 0.699021 2.180310 10 6 0 -1.116087 2.068510 0.957966 11 1 0 -1.196245 -1.940909 -1.432997 12 1 0 -0.331438 -3.138035 0.600625 13 1 0 -2.861350 -0.144381 -1.959672 14 8 0 1.883634 1.510769 -0.632104 15 16 0 1.619936 0.122605 -0.437592 16 8 0 0.794540 -0.815381 -1.214942 17 6 0 -2.405325 0.446554 -1.178275 18 1 0 -2.824875 1.440239 -1.098622 19 1 0 -0.646140 2.652855 1.735247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954760 1.1016674 0.9364681 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 349.5560762330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000151 -0.000646 Ang= 0.08 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) = 0.953540344869E-02 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0003 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 0.000001378 -0.000005988 -0.000008132 2 6 0.000002723 0.000003560 -0.000002546 3 6 -0.000004494 0.000001205 0.000001609 4 6 -0.000000958 0.000000156 -0.000001506 5 6 -0.000002374 0.000009341 -0.000004376 6 6 0.000011310 -0.000003180 0.000005429 7 1 0.000000033 0.000000081 -0.000000071 8 1 -0.000001139 0.000000362 -0.000000111 9 1 -0.000000754 -0.000000931 0.000000460 10 6 0.000000700 0.000000819 -0.000001285 11 1 -0.000002249 -0.000000800 0.000001086 12 1 -0.000000206 0.000000250 0.000000469 13 1 0.000000057 0.000000041 0.000000020 14 8 0.000002012 -0.000000403 -0.000000252 15 16 0.000005531 0.000005902 0.000014688 16 8 -0.000012378 -0.000010236 -0.000005375 17 6 0.000000704 -0.000000182 -0.000000151 18 1 0.000000036 -0.000000074 -0.000000039 19 1 0.000000067 0.000000075 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014688 RMS 0.000004237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013502 RMS 0.000002285 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02398 0.00192 0.00650 0.00948 0.01315 Eigenvalues --- 0.01509 0.01657 0.01791 0.01865 0.01931 Eigenvalues --- 0.02006 0.02298 0.02513 0.03181 0.03921 Eigenvalues --- 0.04439 0.04451 0.05374 0.06066 0.07475 Eigenvalues --- 0.07836 0.08548 0.08598 0.09347 0.10294 Eigenvalues --- 0.10492 0.10773 0.10795 0.10886 0.12794 Eigenvalues --- 0.14703 0.15344 0.17567 0.26020 0.26112 Eigenvalues --- 0.26834 0.26852 0.26968 0.27708 0.27925 Eigenvalues --- 0.28017 0.33497 0.36145 0.37078 0.40270 Eigenvalues --- 0.46161 0.51973 0.59415 0.64487 0.75312 Eigenvalues --- 0.76278 Eigenvectors required to have negative eigenvalues: R13 R6 D41 D31 D1 1 0.72125 0.28886 0.19436 -0.19142 -0.18614 D34 D11 D42 D4 D12 1 -0.18352 0.17423 0.17373 -0.16401 0.16337 RFO step: Lambda0=6.664493731D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005492 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 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 -0.00001 0.00000 -0.00001 -0.00001 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 4.39566 -0.00001 0.00000 -0.00005 -0.00005 4.39562 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80998 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81133 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 3.62411 0.00000 0.00000 0.00007 0.00007 3.62418 R14 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R20 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A1 2.08929 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08795 0.00000 0.00000 0.00002 0.00002 2.08797 A5 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 1.67987 0.00000 0.00000 -0.00006 -0.00006 1.67982 A7 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A8 1.54956 0.00000 0.00000 0.00004 0.00004 1.54960 A9 1.81450 0.00000 0.00000 0.00003 0.00003 1.81453 A10 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A11 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A12 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A13 2.01006 0.00000 0.00000 0.00000 0.00000 2.01007 A14 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A15 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A16 2.08642 0.00000 0.00000 0.00005 0.00005 2.08647 A17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A18 1.63236 0.00000 0.00000 0.00001 0.00001 1.63237 A19 2.11137 0.00000 0.00000 -0.00002 -0.00002 2.11135 A20 1.67351 -0.00001 0.00000 -0.00013 -0.00013 1.67338 A21 1.66834 0.00000 0.00000 0.00005 0.00005 1.66839 A22 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A23 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A24 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 1.80173 0.00000 0.00000 0.00006 0.00006 1.80179 A29 1.66877 0.00000 0.00000 -0.00001 -0.00001 1.66876 A30 2.28107 0.00000 0.00000 0.00002 0.00002 2.28108 A31 2.09585 0.00000 0.00000 0.00000 0.00000 2.09586 A32 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A33 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A34 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 0.49164 0.00000 0.00000 -0.00002 -0.00002 0.49162 D2 -3.04089 0.00000 0.00000 -0.00003 -0.00003 -3.04092 D3 -1.11688 0.00000 0.00000 -0.00004 -0.00004 -1.11692 D4 -2.77940 0.00000 0.00000 0.00001 0.00001 -2.77939 D5 -0.02875 0.00000 0.00000 0.00001 0.00001 -0.02875 D6 1.89526 0.00000 0.00000 0.00000 0.00000 1.89526 D7 0.02235 0.00000 0.00000 -0.00006 -0.00006 0.02229 D8 3.00282 0.00000 0.00000 -0.00001 -0.00001 3.00281 D9 -2.99126 0.00000 0.00000 -0.00009 -0.00009 -2.99135 D10 -0.01079 0.00000 0.00000 -0.00004 -0.00004 -0.01083 D11 -0.47632 0.00000 0.00000 0.00002 0.00002 -0.47629 D12 2.64951 0.00000 0.00000 0.00004 0.00004 2.64955 D13 3.04032 0.00000 0.00000 0.00003 0.00003 3.04034 D14 -0.11704 0.00000 0.00000 0.00005 0.00005 -0.11700 D15 1.20791 0.00000 0.00000 -0.00002 -0.00002 1.20789 D16 -1.94945 0.00000 0.00000 0.00000 0.00000 -1.94945 D17 -3.04542 0.00000 0.00000 0.00004 0.00004 -3.04538 D18 0.89694 0.00000 0.00000 0.00001 0.00001 0.89694 D19 1.14896 0.00000 0.00000 0.00002 0.00002 1.14898 D20 -1.19187 0.00000 0.00000 -0.00001 -0.00001 -1.19188 D21 -0.88930 0.00000 0.00000 0.00001 0.00001 -0.88929 D22 3.05306 0.00000 0.00000 -0.00002 -0.00002 3.05303 D23 -0.01298 0.00000 0.00000 0.00005 0.00005 -0.01293 D24 3.11595 0.00000 0.00000 0.00008 0.00008 3.11602 D25 -3.13847 0.00000 0.00000 0.00004 0.00004 -3.13843 D26 -0.00954 0.00000 0.00000 0.00006 0.00006 -0.00948 D27 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D28 0.01988 0.00000 0.00000 -0.00001 -0.00001 0.01988 D29 -0.00754 0.00000 0.00000 0.00002 0.00002 -0.00752 D30 -3.13878 0.00000 0.00000 0.00001 0.00001 -3.13877 D31 0.51209 0.00000 0.00000 -0.00013 -0.00013 0.51196 D32 -2.92502 0.00000 0.00000 -0.00006 -0.00006 -2.92509 D33 -1.21233 0.00000 0.00000 0.00000 0.00000 -1.21232 D34 -2.61731 0.00000 0.00000 -0.00015 -0.00015 -2.61747 D35 0.22876 0.00000 0.00000 -0.00008 -0.00008 0.22867 D36 1.94145 0.00000 0.00000 -0.00002 -0.00002 1.94144 D37 3.13338 0.00000 0.00000 -0.00001 -0.00001 3.13337 D38 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D39 -0.02154 0.00000 0.00000 0.00002 0.00002 -0.02153 D40 3.12216 0.00000 0.00000 0.00002 0.00002 3.12218 D41 -0.53194 0.00000 0.00000 0.00014 0.00014 -0.53180 D42 2.77169 0.00000 0.00000 0.00008 0.00008 2.77177 D43 2.91651 0.00000 0.00000 0.00006 0.00006 2.91657 D44 -0.06305 0.00000 0.00000 0.00001 0.00001 -0.06304 D45 1.16874 0.00000 0.00000 0.00008 0.00008 1.16882 D46 -1.81082 0.00000 0.00000 0.00003 0.00003 -1.81079 D47 0.97747 0.00000 0.00000 -0.00005 -0.00005 0.97743 D48 -1.12038 0.00000 0.00000 -0.00008 -0.00008 -1.12045 D49 3.03352 0.00000 0.00000 -0.00004 -0.00004 3.03348 D50 0.12428 0.00000 0.00000 0.00004 0.00004 0.12432 D51 -1.84484 0.00000 0.00000 -0.00004 -0.00004 -1.84488 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.214488D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3261 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,17) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,16) 1.9178 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0844 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R16 R(10,19) 1.08 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0806 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7077 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6309 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4437 -DE/DX = 0.0 ! ! A6 A(1,2,15) 96.2495 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.2527 -DE/DX = 0.0 ! ! A8 A(3,2,15) 88.7835 -DE/DX = 0.0 ! ! A9 A(9,2,15) 103.9631 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2465 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4022 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.3447 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1682 -DE/DX = 0.0 ! ! A14 A(3,4,17) 124.12 -DE/DX = 0.0 ! ! A15 A(5,4,17) 120.7077 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5431 -DE/DX = 0.0 ! ! A17 A(4,5,11) 117.2157 -DE/DX = 0.0 ! ! A18 A(4,5,16) 93.5276 -DE/DX = 0.0 ! ! A19 A(6,5,11) 120.9725 -DE/DX = 0.0 ! ! A20 A(6,5,16) 95.885 -DE/DX = 0.0 ! ! A21 A(11,5,16) 95.5888 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9556 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.4217 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.9612 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6917 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.2968 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0092 -DE/DX = 0.0 ! ! A28 A(2,15,14) 103.2316 -DE/DX = 0.0 ! ! A29 A(2,15,16) 95.6133 -DE/DX = 0.0 ! ! A30 A(14,15,16) 130.6955 -DE/DX = 0.0 ! ! A31 A(5,16,15) 120.0835 -DE/DX = 0.0 ! ! A32 A(4,17,13) 123.5075 -DE/DX = 0.0 ! ! A33 A(4,17,18) 123.4153 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.0771 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1692 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.2304 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -63.9924 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.2478 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.6474 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 108.5906 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2803 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 172.0486 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.3863 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) -0.6179 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -27.291 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 151.8058 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.1973 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.706 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 69.2081 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -111.6952 -DE/DX = 0.0 ! ! D17 D(1,2,15,14) -174.4898 -DE/DX = 0.0 ! ! D18 D(1,2,15,16) 51.3907 -DE/DX = 0.0 ! ! D19 D(3,2,15,14) 65.8304 -DE/DX = 0.0 ! ! D20 D(3,2,15,16) -68.2892 -DE/DX = 0.0 ! ! D21 D(9,2,15,14) -50.9532 -DE/DX = 0.0 ! ! D22 D(9,2,15,16) 174.9272 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.744 -DE/DX = 0.0 ! ! D24 D(2,3,4,17) 178.5307 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.8211 -DE/DX = 0.0 ! ! D26 D(10,3,4,17) -0.5464 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -179.4539 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) 1.1392 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.4318 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) -179.8388 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 29.3405 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -167.5916 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -69.4613 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -149.961 -DE/DX = 0.0 ! ! D35 D(17,4,5,11) 13.1069 -DE/DX = 0.0 ! ! D36 D(17,4,5,16) 111.2371 -DE/DX = 0.0 ! ! D37 D(3,4,17,13) 179.5293 -DE/DX = 0.0 ! ! D38 D(3,4,17,18) -0.3498 -DE/DX = 0.0 ! ! D39 D(5,4,17,13) -1.2343 -DE/DX = 0.0 ! ! D40 D(5,4,17,18) 178.8866 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -30.4779 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 158.806 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 167.1039 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -3.6123 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 66.9639 -DE/DX = 0.0 ! ! D46 D(16,5,6,12) -103.7522 -DE/DX = 0.0 ! ! D47 D(4,5,16,15) 56.0049 -DE/DX = 0.0 ! ! D48 D(6,5,16,15) -64.1929 -DE/DX = 0.0 ! ! D49 D(11,5,16,15) 173.8078 -DE/DX = 0.0 ! ! D50 D(2,15,16,5) 7.1206 -DE/DX = 0.0 ! ! D51 D(14,15,16,5) -105.7014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036785 -1.394214 1.471446 2 6 0 0.352612 -0.064330 1.406281 3 6 0 -0.501266 0.913941 0.697391 4 6 0 -1.341829 0.350026 -0.391897 5 6 0 -1.186343 -1.112044 -0.618648 6 6 0 -0.837317 -1.938949 0.446480 7 1 0 -1.128304 2.953212 0.557100 8 1 0 0.367493 -2.052180 2.241292 9 1 0 1.047093 0.344664 2.140777 10 6 0 -0.514070 2.210017 1.042813 11 1 0 -1.620314 -1.524663 -1.531475 12 1 0 -1.041879 -3.003501 0.416618 13 1 0 -2.800644 0.650462 -1.922791 14 8 0 2.228013 1.019559 -0.660569 15 16 0 1.634031 -0.269987 -0.524091 16 8 0 0.589778 -0.934467 -1.319937 17 6 0 -2.199716 1.069268 -1.128289 18 1 0 -2.360234 2.129782 -0.989298 19 1 0 0.098655 2.619250 1.832479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478404 1.479408 0.000000 4 C 2.866629 2.505247 1.486975 0.000000 5 C 2.401998 2.750714 2.511156 1.487697 0.000000 6 C 1.410015 2.418955 2.883551 2.489340 1.392870 7 H 4.574664 3.466955 2.138102 2.778986 4.232264 8 H 1.090424 2.156157 3.454888 3.952981 3.387849 9 H 2.155572 1.090442 2.191998 3.481582 3.837273 10 C 3.660875 2.460874 1.341377 2.490611 3.774718 11 H 3.397369 3.828240 3.488109 2.211482 1.091713 12 H 2.170870 3.400406 3.964524 3.462631 2.161077 13 H 4.831197 4.640762 3.495985 2.135893 2.722717 14 O 3.937144 2.993963 3.050275 3.642010 4.025335 15 S 2.835081 2.326084 2.730055 3.042637 2.944913 16 O 2.897545 2.871524 2.945607 2.498457 1.917797 17 C 4.183973 3.771401 2.498393 1.339982 2.458614 18 H 4.885921 4.232311 2.789077 2.135782 3.467685 19 H 4.031945 2.729055 2.134574 3.488870 4.645622 6 7 8 9 10 6 C 0.000000 7 H 4.902055 0.000000 8 H 2.164657 5.488885 0.000000 9 H 3.411236 3.747653 2.493355 0.000000 10 C 4.204048 1.079601 4.514402 2.668763 0.000000 11 H 2.167261 4.965439 4.296909 4.908653 4.668894 12 H 1.084439 5.958996 2.494149 4.306592 5.277449 13 H 4.021585 3.774816 5.889054 5.604567 4.056530 14 O 4.401656 4.060369 4.617132 3.114097 3.440599 15 S 3.136081 4.380466 3.525291 2.797108 3.635925 16 O 2.483105 4.646409 3.739124 3.717775 4.085198 17 C 3.658606 2.745489 5.261946 4.664077 2.975970 18 H 4.575511 2.141736 5.946933 4.959223 2.746677 19 H 4.855328 1.800986 4.696984 2.483611 1.080035 11 12 13 14 15 11 H 0.000000 12 H 2.513288 0.000000 13 H 2.505489 4.681617 0.000000 14 O 4.694802 5.295048 5.197772 0.000000 15 S 3.630399 3.939230 4.740246 1.426313 0.000000 16 O 2.297300 3.155761 3.790830 2.633780 1.471519 17 C 2.688260 4.507191 1.080623 4.452642 4.105640 18 H 3.767811 5.483179 1.803817 4.732089 4.682890 19 H 5.607411 5.909383 5.136547 3.648077 4.032182 16 17 18 19 16 O 0.000000 17 C 3.439907 0.000000 18 H 4.266323 1.081561 0.000000 19 H 4.775754 4.055996 3.774671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216785 -1.282825 1.585676 2 6 0 0.270218 0.097383 1.456686 3 6 0 -0.775806 0.800663 0.682166 4 6 0 -1.419706 -0.003681 -0.389989 5 6 0 -0.904022 -1.391482 -0.536017 6 6 0 -0.394940 -2.055705 0.577415 7 1 0 -1.878936 2.613773 0.422907 8 1 0 0.746819 -1.783853 2.396267 9 1 0 0.821094 0.699021 2.180310 10 6 0 -1.116087 2.068510 0.957966 11 1 0 -1.196245 -1.940909 -1.432997 12 1 0 -0.331438 -3.138035 0.600625 13 1 0 -2.861350 -0.144381 -1.959672 14 8 0 1.883634 1.510769 -0.632104 15 16 0 1.619936 0.122605 -0.437592 16 8 0 0.794540 -0.815381 -1.214942 17 6 0 -2.405325 0.446554 -1.178275 18 1 0 -2.824875 1.440239 -1.098622 19 1 0 -0.646140 2.652855 1.735247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954760 1.1016674 0.9364681 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005640 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345826 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021844 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339818 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.841050 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832234 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358007 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856823 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833273 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843403 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.612417 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830042 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610823 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319885 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838985 Mulliken charges: 1 1 C -0.005640 2 C -0.345826 3 C 0.069569 4 C -0.021844 5 C 0.122770 6 C -0.339818 7 H 0.158950 8 H 0.136604 9 H 0.167766 10 C -0.358007 11 H 0.143177 12 H 0.166727 13 H 0.156597 14 O -0.612417 15 S 1.169958 16 O -0.610823 17 C -0.319885 18 H 0.161127 19 H 0.161015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130965 2 C -0.178060 3 C 0.069569 4 C -0.021844 5 C 0.265946 6 C -0.173091 10 C -0.038041 14 O -0.612417 15 S 1.169958 16 O -0.610823 17 C -0.002161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6156 Y= -1.0778 Z= 1.4840 Tot= 1.9346 N-N= 3.495560762330D+02 E-N=-6.274459718313D+02 KE=-3.453931630927D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|MEA15|03-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.0367851565,-1.3942140327,1.4 714457802|C,0.352611859,-0.0643300254,1.4062811464|C,-0.5012663769,0.9 13941314,0.6973910722|C,-1.3418290748,0.3500264248,-0.3918965658|C,-1. 1863430639,-1.1120442404,-0.6186479546|C,-0.8373165827,-1.9389489522,0 .4464796935|H,-1.1283040868,2.9532117256,0.5571003063|H,0.3674934414,- 2.052179613,2.2412923515|H,1.0470925983,0.3446640142,2.1407772226|C,-0 .5140701854,2.2100168757,1.0428133606|H,-1.6203142735,-1.5246628649,-1 .5314748014|H,-1.0418789035,-3.0035008502,0.4166184105|H,-2.8006438229 ,0.6504622436,-1.9227910814|O,2.2280132925,1.0195590106,-0.6605689492| S,1.6340314661,-0.2699868568,-0.5240909638|O,0.5897779244,-0.934466845 4,-1.3199367521|C,-2.1997163163,1.0692675703,-1.1282890733|H,-2.360233 675,2.1297818858,-0.989298071|H,0.0986549764,2.6192500665,1.8324788488 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9.666e-009|RMSF =4.237e-006|Dipole=-0.3290317,-0.3821488,0.5701063|PG=C01 [X(C8H8O2S1) ]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 6 minutes 51.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:55:03 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0367851565,-1.3942140327,1.4714457802 C,0,0.352611859,-0.0643300254,1.4062811464 C,0,-0.5012663769,0.913941314,0.6973910722 C,0,-1.3418290748,0.3500264248,-0.3918965658 C,0,-1.1863430639,-1.1120442404,-0.6186479546 C,0,-0.8373165827,-1.9389489522,0.4464796935 H,0,-1.1283040868,2.9532117256,0.5571003063 H,0,0.3674934414,-2.052179613,2.2412923515 H,0,1.0470925983,0.3446640142,2.1407772226 C,0,-0.5140701854,2.2100168757,1.0428133606 H,0,-1.6203142735,-1.5246628649,-1.5314748014 H,0,-1.0418789035,-3.0035008502,0.4166184105 H,0,-2.8006438229,0.6504622436,-1.9227910814 O,0,2.2280132925,1.0195590106,-0.6605689492 S,0,1.6340314661,-0.2699868568,-0.5240909638 O,0,0.5897779244,-0.9344668454,-1.3199367521 C,0,-2.1997163163,1.0692675703,-1.1282890733 H,0,-2.360233675,2.1297818858,-0.989298071 H,0,0.0986549764,2.6192500665,1.8324788488 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.3261 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.34 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.9178 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.08 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7077 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3793 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6309 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4437 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 96.2495 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.2527 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 88.7835 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 103.9631 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2465 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 121.4022 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.3447 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1682 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 124.12 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 120.7077 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.5431 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 117.2157 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 93.5276 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 120.9725 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 95.885 calculate D2E/DX2 analytically ! ! A21 A(11,5,16) 95.5888 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 117.9556 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.4217 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.9612 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.2968 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 113.0092 calculate D2E/DX2 analytically ! ! A28 A(2,15,14) 103.2316 calculate D2E/DX2 analytically ! ! A29 A(2,15,16) 95.6133 calculate D2E/DX2 analytically ! ! A30 A(14,15,16) 130.6955 calculate D2E/DX2 analytically ! ! A31 A(5,16,15) 120.0835 calculate D2E/DX2 analytically ! ! A32 A(4,17,13) 123.5075 calculate D2E/DX2 analytically ! ! A33 A(4,17,18) 123.4153 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 113.0771 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1692 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.2304 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -63.9924 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -159.2478 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -1.6474 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 108.5906 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2803 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 172.0486 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -171.3863 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) -0.6179 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -27.291 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 151.8058 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 174.1973 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -6.706 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 69.2081 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -111.6952 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,14) -174.4898 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,16) 51.3907 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,14) 65.8304 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,16) -68.2892 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,14) -50.9532 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,16) 174.9272 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.744 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,17) 178.5307 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.8211 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,17) -0.5464 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -179.4539 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,19) 1.1392 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -0.4318 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,19) -179.8388 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 29.3405 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -167.5916 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) -69.4613 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,6) -149.961 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,11) 13.1069 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,16) 111.2371 calculate D2E/DX2 analytically ! ! D37 D(3,4,17,13) 179.5293 calculate D2E/DX2 analytically ! ! D38 D(3,4,17,18) -0.3498 calculate D2E/DX2 analytically ! ! D39 D(5,4,17,13) -1.2343 calculate D2E/DX2 analytically ! ! D40 D(5,4,17,18) 178.8866 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -30.4779 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 158.806 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,1) 167.1039 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,12) -3.6123 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,1) 66.9639 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,12) -103.7522 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,15) 56.0049 calculate D2E/DX2 analytically ! ! D48 D(6,5,16,15) -64.1929 calculate D2E/DX2 analytically ! ! D49 D(11,5,16,15) 173.8078 calculate D2E/DX2 analytically ! ! D50 D(2,15,16,5) 7.1206 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,5) -105.7014 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 -0.036785 -1.394214 1.471446 2 6 0 0.352612 -0.064330 1.406281 3 6 0 -0.501266 0.913941 0.697391 4 6 0 -1.341829 0.350026 -0.391897 5 6 0 -1.186343 -1.112044 -0.618648 6 6 0 -0.837317 -1.938949 0.446480 7 1 0 -1.128304 2.953212 0.557100 8 1 0 0.367493 -2.052180 2.241292 9 1 0 1.047093 0.344664 2.140777 10 6 0 -0.514070 2.210017 1.042813 11 1 0 -1.620314 -1.524663 -1.531475 12 1 0 -1.041879 -3.003501 0.416618 13 1 0 -2.800644 0.650462 -1.922791 14 8 0 2.228013 1.019559 -0.660569 15 16 0 1.634031 -0.269987 -0.524091 16 8 0 0.589778 -0.934467 -1.319937 17 6 0 -2.199716 1.069268 -1.128289 18 1 0 -2.360234 2.129782 -0.989298 19 1 0 0.098655 2.619250 1.832479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478404 1.479408 0.000000 4 C 2.866629 2.505247 1.486975 0.000000 5 C 2.401998 2.750714 2.511156 1.487697 0.000000 6 C 1.410015 2.418955 2.883551 2.489340 1.392870 7 H 4.574664 3.466955 2.138102 2.778986 4.232264 8 H 1.090424 2.156157 3.454888 3.952981 3.387849 9 H 2.155572 1.090442 2.191998 3.481582 3.837273 10 C 3.660875 2.460874 1.341377 2.490611 3.774718 11 H 3.397369 3.828240 3.488109 2.211482 1.091713 12 H 2.170870 3.400406 3.964524 3.462631 2.161077 13 H 4.831197 4.640762 3.495985 2.135893 2.722717 14 O 3.937144 2.993963 3.050275 3.642010 4.025335 15 S 2.835081 2.326084 2.730055 3.042637 2.944913 16 O 2.897545 2.871524 2.945607 2.498457 1.917797 17 C 4.183973 3.771401 2.498393 1.339982 2.458614 18 H 4.885921 4.232311 2.789077 2.135782 3.467685 19 H 4.031945 2.729055 2.134574 3.488870 4.645622 6 7 8 9 10 6 C 0.000000 7 H 4.902055 0.000000 8 H 2.164657 5.488885 0.000000 9 H 3.411236 3.747653 2.493355 0.000000 10 C 4.204048 1.079601 4.514402 2.668763 0.000000 11 H 2.167261 4.965439 4.296909 4.908653 4.668894 12 H 1.084439 5.958996 2.494149 4.306592 5.277449 13 H 4.021585 3.774816 5.889054 5.604567 4.056530 14 O 4.401656 4.060369 4.617132 3.114097 3.440599 15 S 3.136081 4.380466 3.525291 2.797108 3.635925 16 O 2.483105 4.646409 3.739124 3.717775 4.085198 17 C 3.658606 2.745489 5.261946 4.664077 2.975970 18 H 4.575511 2.141736 5.946933 4.959223 2.746677 19 H 4.855328 1.800986 4.696984 2.483611 1.080035 11 12 13 14 15 11 H 0.000000 12 H 2.513288 0.000000 13 H 2.505489 4.681617 0.000000 14 O 4.694802 5.295048 5.197772 0.000000 15 S 3.630399 3.939230 4.740246 1.426313 0.000000 16 O 2.297300 3.155761 3.790830 2.633780 1.471519 17 C 2.688260 4.507191 1.080623 4.452642 4.105640 18 H 3.767811 5.483179 1.803817 4.732089 4.682890 19 H 5.607411 5.909383 5.136547 3.648077 4.032182 16 17 18 19 16 O 0.000000 17 C 3.439907 0.000000 18 H 4.266323 1.081561 0.000000 19 H 4.775754 4.055996 3.774671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216785 -1.282825 1.585676 2 6 0 0.270218 0.097383 1.456686 3 6 0 -0.775806 0.800663 0.682166 4 6 0 -1.419706 -0.003681 -0.389989 5 6 0 -0.904022 -1.391482 -0.536017 6 6 0 -0.394940 -2.055705 0.577415 7 1 0 -1.878936 2.613773 0.422907 8 1 0 0.746819 -1.783853 2.396267 9 1 0 0.821094 0.699021 2.180310 10 6 0 -1.116087 2.068510 0.957966 11 1 0 -1.196245 -1.940909 -1.432997 12 1 0 -0.331438 -3.138035 0.600625 13 1 0 -2.861350 -0.144381 -1.959672 14 8 0 1.883634 1.510769 -0.632104 15 16 0 1.619936 0.122605 -0.437592 16 8 0 0.794540 -0.815381 -1.214942 17 6 0 -2.405325 0.446554 -1.178275 18 1 0 -2.824875 1.440239 -1.098622 19 1 0 -0.646140 2.652855 1.735247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954760 1.1016674 0.9364681 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 349.5560762330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2PM6othertry2.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) = 0.953540344779E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16842 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005640 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345826 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021844 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339818 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.841050 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832234 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358007 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856823 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833273 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843403 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.612417 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830042 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610823 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319885 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838985 Mulliken charges: 1 1 C -0.005640 2 C -0.345826 3 C 0.069569 4 C -0.021844 5 C 0.122770 6 C -0.339818 7 H 0.158950 8 H 0.136604 9 H 0.167766 10 C -0.358007 11 H 0.143177 12 H 0.166727 13 H 0.156597 14 O -0.612417 15 S 1.169958 16 O -0.610823 17 C -0.319885 18 H 0.161127 19 H 0.161015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130965 2 C -0.178060 3 C 0.069569 4 C -0.021844 5 C 0.265947 6 C -0.173091 10 C -0.038041 14 O -0.612417 15 S 1.169958 16 O -0.610823 17 C -0.002161 APT charges: 1 1 C 0.316083 2 C -0.604862 3 C 0.124527 4 C -0.021257 5 C 0.317551 6 C -0.749274 7 H 0.158399 8 H 0.156108 9 H 0.180114 10 C -0.441876 11 H 0.142615 12 H 0.217139 13 H 0.211951 14 O -0.678073 15 S 1.197342 16 O -0.518566 17 C -0.384233 18 H 0.162700 19 H 0.213616 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472191 2 C -0.424748 3 C 0.124527 4 C -0.021257 5 C 0.460166 6 C -0.532135 10 C -0.069861 14 O -0.678073 15 S 1.197342 16 O -0.518566 17 C -0.009582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6156 Y= -1.0778 Z= 1.4840 Tot= 1.9346 N-N= 3.495560762330D+02 E-N=-6.274459718576D+02 KE=-3.453931630912D+01 Exact polarizability: 93.855 11.215 130.079 19.075 6.221 92.206 Approx polarizability: 69.757 17.926 123.292 17.778 5.507 75.219 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 --- -482.8688 -1.2687 -0.8851 -0.0451 0.0740 0.5570 Low frequencies --- 1.8378 53.3899 97.6088 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9139962 14.0326335 46.6157047 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 -- -482.8688 53.3899 97.6088 Red. masses -- 9.3147 4.0848 6.4750 Frc consts -- 1.2796 0.0069 0.0363 IR Inten -- 36.8334 0.2384 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 0.07 0.11 -0.02 2 6 0.24 0.05 -0.29 0.05 0.01 0.01 0.02 0.11 -0.07 3 6 0.01 0.02 0.00 -0.01 -0.01 0.07 -0.11 0.02 0.01 4 6 0.02 0.04 -0.02 0.07 0.04 -0.02 -0.06 0.00 0.00 5 6 0.45 0.19 -0.24 -0.02 0.00 0.06 -0.02 0.01 0.03 6 6 0.07 0.02 0.07 -0.02 0.01 0.07 0.05 0.06 0.03 7 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 -0.45 -0.16 0.24 8 1 -0.22 0.06 0.16 0.07 0.02 0.01 0.13 0.16 -0.03 9 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 0.04 0.16 -0.13 10 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 -0.32 -0.06 0.14 11 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 -0.03 -0.03 0.06 12 1 -0.28 0.01 0.07 -0.07 0.01 0.10 0.07 0.07 0.07 13 1 0.03 0.00 -0.03 0.32 0.17 -0.25 -0.04 -0.07 -0.01 14 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 0.41 -0.12 0.07 15 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 0.03 -0.06 -0.05 16 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 -0.10 0.09 -0.08 17 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 -0.07 -0.05 -0.02 18 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 -0.10 -0.06 -0.04 19 1 0.01 0.01 0.00 -0.21 -0.12 0.28 -0.38 -0.05 0.17 4 5 6 A A A Frequencies -- 146.6893 181.2600 222.1874 Red. masses -- 6.8144 10.3131 5.5514 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2129 0.3193 14.9256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.04 -0.12 -0.16 0.09 -0.03 0.02 0.09 2 6 -0.06 0.01 0.00 -0.11 -0.14 0.15 -0.22 0.03 0.28 3 6 -0.04 0.04 0.01 -0.02 -0.10 0.08 -0.06 0.05 0.12 4 6 -0.01 0.07 -0.03 0.01 -0.07 0.04 0.08 0.05 0.04 5 6 0.04 0.09 -0.12 0.04 -0.06 0.00 0.22 0.10 -0.07 6 6 -0.08 0.05 -0.10 -0.03 -0.12 0.01 0.22 0.05 -0.09 7 1 -0.16 -0.01 0.17 0.23 0.02 -0.13 0.11 0.12 -0.20 8 1 -0.18 -0.04 -0.03 -0.20 -0.18 0.12 -0.07 0.00 0.10 9 1 -0.07 -0.03 0.04 -0.18 -0.20 0.24 -0.30 0.02 0.34 10 6 -0.14 -0.02 0.13 0.12 -0.04 -0.03 -0.03 0.10 -0.01 11 1 0.12 0.16 -0.19 0.07 -0.04 -0.02 0.19 0.12 -0.08 12 1 -0.10 0.04 -0.13 -0.04 -0.12 -0.03 0.38 0.06 -0.21 13 1 -0.24 0.01 0.18 0.18 0.00 -0.12 0.17 0.02 -0.03 14 8 0.00 -0.03 -0.33 0.39 0.03 -0.39 -0.05 -0.11 -0.04 15 16 0.14 -0.01 0.08 -0.14 0.21 0.03 -0.05 -0.10 -0.05 16 8 0.25 -0.14 0.13 -0.14 0.14 0.12 -0.04 -0.03 -0.16 17 6 -0.20 0.00 0.17 0.11 -0.03 -0.06 0.06 0.00 0.04 18 1 -0.32 -0.06 0.32 0.13 -0.02 -0.09 -0.07 -0.06 0.13 19 1 -0.21 -0.07 0.21 0.11 -0.05 -0.02 -0.15 0.11 0.04 7 8 9 A A A Frequencies -- 252.8051 296.5628 327.8688 Red. masses -- 4.6263 11.4262 3.0720 Frc consts -- 0.1742 0.5921 0.1946 IR Inten -- 13.9111 40.6105 16.3164 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 3 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 4 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 6 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 7 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 8 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 9 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 10 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.20 11 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 12 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 13 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 14 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 15 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 16 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 17 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 18 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 19 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 10 11 12 A A A Frequencies -- 334.9837 401.4599 427.4641 Red. masses -- 7.2700 2.5835 3.0200 Frc consts -- 0.4807 0.2453 0.3251 IR Inten -- 72.0240 0.0324 2.6802 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 2 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 3 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 4 6 -0.15 0.04 0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 5 6 0.01 0.09 0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 6 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 7 1 0.17 0.21 0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 8 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 9 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 10 6 0.08 0.08 0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 11 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 12 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 13 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 14 8 -0.01 0.08 0.07 0.00 0.01 0.01 0.02 0.01 0.00 15 16 0.21 0.01 -0.19 0.02 0.00 -0.02 0.00 0.01 0.00 16 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 17 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 18 1 -0.21 -0.19 -0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 19 1 0.24 0.02 0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 13 14 15 A A A Frequencies -- 455.3274 490.9817 550.0947 Red. masses -- 2.7443 3.6159 3.3712 Frc consts -- 0.3352 0.5136 0.6010 IR Inten -- 7.1856 3.2512 3.2696 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 4 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 5 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 6 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 7 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 8 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 9 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 10 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 11 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 12 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 13 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 14 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 15 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 16 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 17 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 18 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 19 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 16 17 18 A A A Frequencies -- 596.8186 603.7413 720.9627 Red. masses -- 1.1846 1.4057 3.5495 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4554 5.3304 5.5891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.01 -0.05 0.03 0.02 0.02 -0.07 2 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 -0.02 0.03 0.07 3 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 0.22 0.08 -0.20 4 6 0.00 -0.01 0.01 0.05 0.06 -0.07 -0.24 -0.09 0.20 5 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 0.07 0.03 0.02 6 6 0.02 0.02 -0.02 0.04 -0.05 0.02 -0.04 -0.05 0.02 7 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 0.03 -0.02 -0.03 8 1 -0.11 0.02 0.05 -0.01 0.00 0.07 0.06 0.02 -0.09 9 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 -0.27 -0.03 0.31 10 6 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.01 11 1 -0.08 -0.02 0.01 -0.13 -0.04 0.13 0.32 0.15 -0.14 12 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 -0.10 -0.05 0.05 13 1 0.24 0.09 -0.20 0.37 0.21 -0.38 0.30 0.16 -0.31 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.03 17 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.03 -0.03 18 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 -0.06 0.00 0.00 19 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 -0.30 -0.17 0.30 19 20 21 A A A Frequencies -- 779.3181 823.6105 840.7443 Red. masses -- 1.4031 5.1094 2.8437 Frc consts -- 0.5021 2.0420 1.1843 IR Inten -- 112.2773 0.7732 1.6247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 4 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 5 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 6 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 7 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 8 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 9 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 10 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 11 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 12 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 13 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 14 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 15 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 17 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 18 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 19 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 22 23 24 A A A Frequencies -- 856.1241 916.8122 947.1538 Red. masses -- 2.6350 1.4187 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6332 2.7862 7.9043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 -0.02 0.00 -0.04 2 6 0.03 0.00 0.05 -0.07 0.01 0.06 0.03 0.02 0.05 3 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 4 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 -0.04 0.00 5 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 0.03 0.12 0.07 6 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 -0.02 -0.01 -0.02 7 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 8 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 9 1 0.03 -0.06 0.10 0.56 0.07 -0.47 0.18 -0.02 -0.04 10 6 0.00 0.05 0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 11 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 -0.29 0.09 0.18 12 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 13 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 -0.36 0.39 -0.17 14 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 15 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 16 8 -0.10 -0.14 -0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 17 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 18 1 0.02 0.01 0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 19 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 25 26 27 A A A Frequencies -- 949.9004 980.5378 989.3958 Red. masses -- 1.5538 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4816 2.6597 47.8460 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 4 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 5 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 6 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 7 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 8 1 -0.23 -0.15 0.10 0.53 -0.09 -0.39 0.24 -0.01 -0.14 9 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 10 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 11 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 12 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 13 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 14 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 15 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 16 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 17 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 18 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 19 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 28 29 30 A A A Frequencies -- 1028.5589 1039.6132 1138.6141 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0461 102.9230 7.8846 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 0.05 -0.02 0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.04 0.02 -0.04 -0.01 0.00 0.01 -0.03 0.00 -0.04 4 6 -0.02 -0.01 0.02 -0.04 -0.02 0.03 0.01 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 7 1 0.45 0.20 -0.43 -0.15 -0.07 0.15 0.00 -0.02 -0.02 8 1 -0.03 0.01 0.02 0.02 0.00 -0.01 0.11 0.05 0.10 9 1 0.06 0.01 -0.06 -0.03 -0.01 0.03 -0.27 0.59 -0.16 10 6 -0.11 -0.05 0.11 0.04 0.02 -0.04 0.01 0.01 0.02 11 1 -0.04 -0.01 0.02 -0.06 -0.01 0.02 -0.33 0.47 -0.25 12 1 0.02 0.00 -0.01 0.01 0.00 0.01 -0.08 -0.12 -0.23 13 1 -0.14 -0.08 0.14 -0.44 -0.23 0.43 -0.02 0.03 -0.01 14 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 0.04 0.02 -0.04 0.11 0.06 -0.11 0.00 0.00 0.00 18 1 -0.16 -0.08 0.14 -0.45 -0.22 0.42 0.00 0.00 -0.01 19 1 0.44 0.22 -0.43 -0.16 -0.07 0.15 -0.06 0.09 -0.01 31 32 33 A A A Frequencies -- 1146.1804 1168.0642 1182.6648 Red. masses -- 1.4810 9.6128 1.0942 Frc consts -- 1.1463 7.7274 0.9017 IR Inten -- 31.9880 180.9264 7.8266 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.03 -0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 -0.01 -0.05 -0.04 -0.01 0.02 0.00 3 6 0.06 0.00 0.06 0.01 0.00 0.02 0.04 0.00 0.04 4 6 0.00 0.09 0.04 -0.01 0.04 0.03 0.00 -0.03 -0.01 5 6 -0.02 -0.04 -0.08 0.09 0.00 -0.02 -0.02 0.00 -0.03 6 6 0.00 -0.02 0.03 -0.03 0.02 0.00 -0.01 -0.02 0.00 7 1 0.01 0.08 0.05 -0.03 0.00 0.03 0.01 0.04 0.03 8 1 0.14 0.44 0.20 -0.02 0.03 0.00 0.21 0.62 0.26 9 1 0.07 -0.23 0.05 -0.02 -0.24 0.15 0.09 -0.17 0.09 10 6 -0.03 -0.03 -0.04 0.00 -0.01 -0.03 -0.01 0.00 -0.01 11 1 -0.20 0.34 -0.24 -0.24 0.10 0.03 0.07 -0.20 0.07 12 1 0.28 0.01 0.47 0.31 0.05 0.52 -0.28 -0.05 -0.56 13 1 -0.15 0.16 -0.08 -0.09 0.07 -0.02 0.00 -0.01 0.00 14 8 -0.01 -0.04 0.01 0.10 0.49 -0.07 0.00 0.02 0.00 15 16 0.01 0.03 0.00 -0.12 -0.32 -0.03 -0.01 -0.01 0.00 16 8 0.00 -0.01 -0.01 0.12 0.15 0.13 0.01 0.01 0.01 17 6 -0.02 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.01 0.00 18 1 0.07 0.02 0.07 0.01 0.01 0.00 -0.03 0.00 -0.03 19 1 0.11 -0.18 0.02 0.00 -0.10 0.06 0.03 -0.05 0.01 34 35 36 A A A Frequencies -- 1243.9437 1305.8628 1328.8552 Red. masses -- 1.3949 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6711 15.7660 19.1376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.02 0.04 0.02 0.02 -0.01 0.03 2 6 -0.03 -0.01 -0.02 -0.05 0.05 -0.05 0.02 0.03 0.02 3 6 0.08 0.00 0.08 0.03 0.02 0.04 -0.06 0.03 -0.05 4 6 -0.01 0.11 0.06 0.02 0.05 0.04 -0.02 0.08 0.02 5 6 -0.01 -0.02 -0.04 0.02 -0.09 0.00 -0.01 -0.01 -0.04 6 6 0.00 -0.02 -0.01 0.02 0.01 0.05 -0.01 -0.04 -0.01 7 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 -0.10 -0.41 -0.31 8 1 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 0.02 -0.01 0.03 9 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 0.09 -0.11 0.08 10 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.03 0.02 11 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 0.06 -0.16 0.04 12 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 0.02 -0.03 0.02 13 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 0.25 -0.34 0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.02 18 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 0.32 0.12 0.40 19 1 0.08 -0.13 0.02 0.24 -0.31 0.09 0.25 -0.32 0.11 37 38 39 A A A Frequencies -- 1344.5209 1371.1281 1433.9624 Red. masses -- 1.3758 2.4255 4.2647 Frc consts -- 1.4654 2.6866 5.1667 IR Inten -- 4.7667 26.3554 10.1725 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.18 2 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 4 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 6 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 7 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 8 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 9 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 10 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 11 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 12 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 13 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 18 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 19 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1491.2011 1600.3639 1761.1668 Red. masses -- 9.7041 8.6313 9.9171 Frc consts -- 12.7139 13.0246 18.1232 IR Inten -- 233.3556 50.8604 3.2573 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 4 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 5 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.01 -0.01 6 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 7 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 8 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 9 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 10 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 11 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 12 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 13 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 18 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 19 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 43 44 45 A A A Frequencies -- 1767.6411 2723.0427 2728.1426 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0449 4.7818 4.8015 IR Inten -- 3.6708 37.0360 40.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.05 0.05 -0.05 0.04 -0.04 0.50 -0.40 0.33 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 9 1 -0.04 0.01 -0.03 0.01 0.01 0.01 -0.06 -0.07 -0.08 10 6 0.05 -0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 11 1 0.07 -0.09 0.03 0.04 0.08 0.13 0.00 0.00 0.00 12 1 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 -0.11 -0.17 -0.20 -0.30 -0.32 -0.48 -0.03 -0.04 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.39 0.18 -0.31 0.00 0.08 0.04 0.00 0.01 0.00 18 1 -0.09 0.27 0.03 0.31 -0.65 -0.02 0.03 -0.07 0.00 19 1 -0.07 -0.02 -0.08 -0.03 -0.04 -0.05 0.26 0.40 0.47 46 47 48 A A A Frequencies -- 2736.1248 2743.3485 2753.0314 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1857 23.7535 127.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 8 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 9 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 10 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 11 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 12 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 13 1 0.04 0.04 0.06 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 19 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0399 2779.5130 2788.2670 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3708 220.5116 122.7525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 0.43 -0.30 0.30 8 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 9 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 10 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 11 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 12 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 13 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 18 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 19 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 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 -- 1393.110521638.190621927.17857 X 0.99026 -0.11582 0.07725 Y 0.11430 0.99316 0.02377 Z -0.07947 -0.01471 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29548 1.10167 0.93647 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37000 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.44 211.05 260.79 319.68 (Kelvin) 363.73 426.69 471.73 481.97 577.61 615.02 655.11 706.41 791.46 858.69 868.65 1037.30 1121.26 1184.99 1209.64 1231.77 1319.09 1362.74 1366.69 1410.77 1423.52 1479.86 1495.77 1638.21 1649.10 1680.58 1701.59 1789.76 1878.84 1911.92 1934.46 1972.75 2063.15 2145.50 2302.56 2533.92 2543.24 3917.85 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115949D-43 -43.935734 -101.165765 Total V=0 0.276583D+17 16.441825 37.858701 Vib (Bot) 0.180414D-57 -57.743730 -132.959852 Vib (Bot) 1 0.387064D+01 0.587783 1.353419 Vib (Bot) 2 0.210351D+01 0.322945 0.743609 Vib (Bot) 3 0.138361D+01 0.141014 0.324696 Vib (Bot) 4 0.110760D+01 0.044382 0.102194 Vib (Bot) 5 0.889437D+00 -0.050885 -0.117167 Vib (Bot) 6 0.770994D+00 -0.112949 -0.260075 Vib (Bot) 7 0.642505D+00 -0.192124 -0.442381 Vib (Bot) 8 0.570626D+00 -0.243648 -0.561021 Vib (Bot) 9 0.556059D+00 -0.254879 -0.586881 Vib (Bot) 10 0.443496D+00 -0.353111 -0.813067 Vib (Bot) 11 0.408415D+00 -0.388898 -0.895470 Vib (Bot) 12 0.374991D+00 -0.425979 -0.980853 Vib (Bot) 13 0.337414D+00 -0.471837 -1.086446 Vib (Bot) 14 0.285257D+00 -0.544764 -1.254365 Vib (Bot) 15 0.251011D+00 -0.600307 -1.382258 Vib (Bot) 16 0.246372D+00 -0.608409 -1.400913 Vib (V=0) 0.430357D+03 2.633828 6.064614 Vib (V=0) 1 0.440280D+01 0.643729 1.482240 Vib (V=0) 2 0.266212D+01 0.425228 0.979124 Vib (V=0) 3 0.197118D+01 0.294727 0.678633 Vib (V=0) 4 0.171523D+01 0.234321 0.539545 Vib (V=0) 5 0.152034D+01 0.181941 0.418935 Vib (V=0) 6 0.141893D+01 0.151961 0.349903 Vib (V=0) 7 0.131413D+01 0.118639 0.273177 Vib (V=0) 8 0.125869D+01 0.099920 0.230074 Vib (V=0) 9 0.124780D+01 0.096144 0.221380 Vib (V=0) 10 0.116835D+01 0.067572 0.155590 Vib (V=0) 11 0.114560D+01 0.059034 0.135931 Vib (V=0) 12 0.112499D+01 0.051150 0.117778 Vib (V=0) 13 0.110320D+01 0.042653 0.098213 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105740D+01 0.024241 0.055817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750728D+06 5.875482 13.528798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001386 -0.000005975 -0.000008125 2 6 0.000002716 0.000003552 -0.000002538 3 6 -0.000004496 0.000001206 0.000001612 4 6 -0.000000954 0.000000157 -0.000001510 5 6 -0.000002379 0.000009333 -0.000004365 6 6 0.000011301 -0.000003179 0.000005415 7 1 0.000000033 0.000000081 -0.000000070 8 1 -0.000001138 0.000000362 -0.000000111 9 1 -0.000000754 -0.000000931 0.000000460 10 6 0.000000702 0.000000819 -0.000001287 11 1 -0.000002249 -0.000000799 0.000001086 12 1 -0.000000206 0.000000250 0.000000469 13 1 0.000000059 0.000000041 0.000000018 14 8 0.000002012 -0.000000403 -0.000000253 15 16 0.000005530 0.000005900 0.000014679 16 8 -0.000012365 -0.000010232 -0.000005374 17 6 0.000000703 -0.000000182 -0.000000149 18 1 0.000000036 -0.000000074 -0.000000039 19 1 0.000000065 0.000000074 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014679 RMS 0.000004234 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013496 RMS 0.000002283 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 --- -0.04410 0.00193 0.00587 0.01024 0.01111 Eigenvalues --- 0.01431 0.01595 0.01768 0.01875 0.01938 Eigenvalues --- 0.02230 0.02348 0.02430 0.03208 0.03694 Eigenvalues --- 0.04348 0.04461 0.04853 0.05768 0.06614 Eigenvalues --- 0.07156 0.07410 0.08533 0.08585 0.09895 Eigenvalues --- 0.10366 0.10651 0.10708 0.10806 0.12786 Eigenvalues --- 0.14678 0.14960 0.16871 0.25908 0.26253 Eigenvalues --- 0.26784 0.26839 0.26949 0.27711 0.27920 Eigenvalues --- 0.28028 0.31728 0.34708 0.36034 0.38304 Eigenvalues --- 0.44491 0.50753 0.50778 0.58364 0.75677 Eigenvalues --- 0.76544 Eigenvectors required to have negative eigenvalues: R13 R6 R19 D41 D42 1 0.72661 0.46054 -0.16383 0.14779 0.13951 D31 R11 D1 R2 D11 1 -0.13883 -0.12936 -0.12170 0.12101 0.12037 Angle between quadratic step and forces= 65.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006747 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 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 -0.00001 0.00000 -0.00001 -0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 4.39566 -0.00001 0.00000 -0.00005 -0.00005 4.39561 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R9 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81132 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 3.62411 0.00000 0.00000 0.00014 0.00014 3.62425 R14 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R20 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08795 0.00000 0.00000 0.00003 0.00003 2.08798 A5 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 1.67987 0.00000 0.00000 -0.00009 -0.00009 1.67978 A7 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A8 1.54956 0.00000 0.00000 0.00005 0.00005 1.54961 A9 1.81450 0.00000 0.00000 0.00003 0.00003 1.81453 A10 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A11 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A12 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A13 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A14 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A15 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A16 2.08642 0.00000 0.00000 0.00005 0.00005 2.08647 A17 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04579 A18 1.63236 0.00000 0.00000 -0.00001 -0.00001 1.63235 A19 2.11137 0.00000 0.00000 -0.00002 -0.00002 2.11134 A20 1.67351 -0.00001 0.00000 -0.00011 -0.00011 1.67340 A21 1.66834 0.00000 0.00000 0.00007 0.00007 1.66841 A22 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A23 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A24 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 1.80173 0.00000 0.00000 0.00003 0.00003 1.80176 A29 1.66877 0.00000 0.00000 0.00002 0.00002 1.66879 A30 2.28107 0.00000 0.00000 0.00002 0.00002 2.28108 A31 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A32 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A33 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A34 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 D1 0.49164 0.00000 0.00000 -0.00009 -0.00009 0.49156 D2 -3.04089 0.00000 0.00000 -0.00005 -0.00005 -3.04095 D3 -1.11688 0.00000 0.00000 -0.00009 -0.00009 -1.11697 D4 -2.77940 0.00000 0.00000 -0.00005 -0.00005 -2.77944 D5 -0.02875 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D6 1.89526 0.00000 0.00000 -0.00005 -0.00005 1.89522 D7 0.02235 0.00000 0.00000 -0.00002 -0.00002 0.02233 D8 3.00282 0.00000 0.00000 0.00002 0.00002 3.00284 D9 -2.99126 0.00000 0.00000 -0.00006 -0.00006 -2.99131 D10 -0.01079 0.00000 0.00000 -0.00002 -0.00002 -0.01080 D11 -0.47632 0.00000 0.00000 0.00007 0.00007 -0.47625 D12 2.64951 0.00000 0.00000 0.00012 0.00012 2.64963 D13 3.04032 0.00000 0.00000 0.00004 0.00004 3.04035 D14 -0.11704 0.00000 0.00000 0.00009 0.00009 -0.11695 D15 1.20791 0.00000 0.00000 -0.00002 -0.00002 1.20789 D16 -1.94945 0.00000 0.00000 0.00004 0.00004 -1.94941 D17 -3.04542 0.00000 0.00000 0.00011 0.00011 -3.04531 D18 0.89694 0.00000 0.00000 0.00008 0.00008 0.89701 D19 1.14896 0.00000 0.00000 0.00008 0.00008 1.14904 D20 -1.19187 0.00000 0.00000 0.00005 0.00005 -1.19183 D21 -0.88930 0.00000 0.00000 0.00007 0.00007 -0.88923 D22 3.05306 0.00000 0.00000 0.00003 0.00003 3.05309 D23 -0.01298 0.00000 0.00000 0.00004 0.00004 -0.01294 D24 3.11595 0.00000 0.00000 0.00007 0.00007 3.11602 D25 -3.13847 0.00000 0.00000 -0.00001 -0.00001 -3.13848 D26 -0.00954 0.00000 0.00000 0.00002 0.00002 -0.00952 D27 -3.13206 0.00000 0.00000 -0.00002 -0.00002 -3.13208 D28 0.01988 0.00000 0.00000 -0.00003 -0.00003 0.01985 D29 -0.00754 0.00000 0.00000 0.00004 0.00004 -0.00750 D30 -3.13878 0.00000 0.00000 0.00003 0.00003 -3.13875 D31 0.51209 0.00000 0.00000 -0.00014 -0.00014 0.51195 D32 -2.92502 0.00000 0.00000 -0.00008 -0.00008 -2.92510 D33 -1.21233 0.00000 0.00000 -0.00001 -0.00001 -1.21234 D34 -2.61731 0.00000 0.00000 -0.00017 -0.00017 -2.61748 D35 0.22876 0.00000 0.00000 -0.00011 -0.00011 0.22865 D36 1.94145 0.00000 0.00000 -0.00004 -0.00004 1.94142 D37 3.13338 0.00000 0.00000 -0.00002 -0.00002 3.13336 D38 -0.00611 0.00000 0.00000 -0.00001 -0.00001 -0.00612 D39 -0.02154 0.00000 0.00000 0.00001 0.00001 -0.02153 D40 3.12216 0.00000 0.00000 0.00002 0.00002 3.12218 D41 -0.53194 0.00000 0.00000 0.00013 0.00013 -0.53181 D42 2.77169 0.00000 0.00000 0.00009 0.00009 2.77177 D43 2.91651 0.00000 0.00000 0.00006 0.00006 2.91657 D44 -0.06305 0.00000 0.00000 0.00002 0.00002 -0.06303 D45 1.16874 0.00000 0.00000 0.00006 0.00006 1.16880 D46 -1.81082 0.00000 0.00000 0.00002 0.00002 -1.81080 D47 0.97747 0.00000 0.00000 0.00003 0.00003 0.97750 D48 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D49 3.03352 0.00000 0.00000 0.00003 0.00003 3.03355 D50 0.12428 0.00000 0.00000 -0.00004 -0.00004 0.12424 D51 -1.84484 0.00000 0.00000 -0.00011 -0.00011 -1.84495 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.481555D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3261 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R10 R(4,17) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(5,16) 1.9178 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0844 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0796 -DE/DX = 0.0 ! ! R16 R(10,19) 1.08 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0806 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7077 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6309 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4437 -DE/DX = 0.0 ! ! A6 A(1,2,15) 96.2495 -DE/DX = 0.0 ! ! A7 A(3,2,9) 116.2527 -DE/DX = 0.0 ! ! A8 A(3,2,15) 88.7835 -DE/DX = 0.0 ! ! A9 A(9,2,15) 103.9631 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2465 -DE/DX = 0.0 ! ! A11 A(2,3,10) 121.4022 -DE/DX = 0.0 ! ! A12 A(4,3,10) 123.3447 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1682 -DE/DX = 0.0 ! ! A14 A(3,4,17) 124.12 -DE/DX = 0.0 ! ! A15 A(5,4,17) 120.7077 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5431 -DE/DX = 0.0 ! ! A17 A(4,5,11) 117.2157 -DE/DX = 0.0 ! ! A18 A(4,5,16) 93.5276 -DE/DX = 0.0 ! ! A19 A(6,5,11) 120.9725 -DE/DX = 0.0 ! ! A20 A(6,5,16) 95.885 -DE/DX = 0.0 ! ! A21 A(11,5,16) 95.5888 -DE/DX = 0.0 ! ! A22 A(1,6,5) 117.9556 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.4217 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.9612 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6917 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.2968 -DE/DX = 0.0 ! ! A27 A(7,10,19) 113.0092 -DE/DX = 0.0 ! ! A28 A(2,15,14) 103.2316 -DE/DX = 0.0 ! ! A29 A(2,15,16) 95.6133 -DE/DX = 0.0 ! ! A30 A(14,15,16) 130.6955 -DE/DX = 0.0 ! ! A31 A(5,16,15) 120.0835 -DE/DX = 0.0 ! ! A32 A(4,17,13) 123.5075 -DE/DX = 0.0 ! ! A33 A(4,17,18) 123.4153 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.0771 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1692 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.2304 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -63.9924 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.2478 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -1.6474 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 108.5906 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2803 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 172.0486 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.3863 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) -0.6179 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -27.291 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 151.8058 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.1973 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.706 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 69.2081 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -111.6952 -DE/DX = 0.0 ! ! D17 D(1,2,15,14) -174.4898 -DE/DX = 0.0 ! ! D18 D(1,2,15,16) 51.3907 -DE/DX = 0.0 ! ! D19 D(3,2,15,14) 65.8304 -DE/DX = 0.0 ! ! D20 D(3,2,15,16) -68.2892 -DE/DX = 0.0 ! ! D21 D(9,2,15,14) -50.9532 -DE/DX = 0.0 ! ! D22 D(9,2,15,16) 174.9272 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.744 -DE/DX = 0.0 ! ! D24 D(2,3,4,17) 178.5307 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.8211 -DE/DX = 0.0 ! ! D26 D(10,3,4,17) -0.5464 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -179.4539 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) 1.1392 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.4318 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) -179.8388 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 29.3405 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -167.5916 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -69.4613 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -149.961 -DE/DX = 0.0 ! ! D35 D(17,4,5,11) 13.1069 -DE/DX = 0.0 ! ! D36 D(17,4,5,16) 111.2371 -DE/DX = 0.0 ! ! D37 D(3,4,17,13) 179.5293 -DE/DX = 0.0 ! ! D38 D(3,4,17,18) -0.3498 -DE/DX = 0.0 ! ! D39 D(5,4,17,13) -1.2343 -DE/DX = 0.0 ! ! D40 D(5,4,17,18) 178.8866 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -30.4779 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 158.806 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 167.1039 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -3.6123 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 66.9639 -DE/DX = 0.0 ! ! D46 D(16,5,6,12) -103.7522 -DE/DX = 0.0 ! ! D47 D(4,5,16,15) 56.0049 -DE/DX = 0.0 ! ! D48 D(6,5,16,15) -64.1929 -DE/DX = 0.0 ! ! D49 D(11,5,16,15) 173.8078 -DE/DX = 0.0 ! ! D50 D(2,15,16,5) 7.1206 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:55:53 2017.