Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.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 0.12651 -1.31502 1.57548 C 0.22097 0.05133 1.50102 C -0.73872 0.83219 0.69191 C -1.43328 0.08082 -0.38704 C -1.04667 -1.34531 -0.52885 C -0.53261 -2.04266 0.53812 H 0.64842 -1.87333 2.35307 H 0.80692 0.61369 2.2295 H -1.3724 -1.8562 -1.43638 H -0.48596 -3.12696 0.5365 C -2.36657 0.61711 -1.18654 C -0.97013 2.12799 0.95298 H -0.46522 2.67565 1.73526 H -1.67278 2.73369 0.39999 H -2.69867 1.64315 -1.11231 H -2.86292 0.0677 -1.97346 S 1.62786 0.03103 -0.44562 O 0.75949 -0.80772 -1.24718 O 2.05299 1.38116 -0.57091 Add virtual bond connecting atoms O18 and C5 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3716 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4283 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4783 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.091 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4844 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3408 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3744 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(5,18) 2.0167 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0853 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.081 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4492 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.421 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.989 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.0546 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.5557 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7426 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.944 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.2222 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6873 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.0321 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.2669 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6666 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7569 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.57 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7117 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8415 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 90.6405 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 121.3149 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 94.404 calculate D2E/DX2 analytically ! ! A18 A(9,5,18) 95.5037 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5517 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.3556 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 121.4551 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 123.5406 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.4107 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0486 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 123.3572 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 123.6512 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9899 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.8763 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 119.599 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 23.3373 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -173.7237 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -164.0329 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.094 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7975 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 171.7805 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -172.0152 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.0321 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -22.085 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 156.6082 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.205 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -7.1018 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.3981 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.6735 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.9412 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.9872 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 1.5167 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) -178.9876 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) -179.8918 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) -0.396 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 24.9097 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -167.0943 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -70.597 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -154.1938 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 13.8022 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 110.2995 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -0.3044 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 179.5625 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 178.7237 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -1.4093 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -25.3011 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 163.9135 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.2444 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.541 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 68.0694 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,10) -102.716 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 58.1843 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -62.6878 calculate D2E/DX2 analytically ! ! D39 D(9,5,18,17) 175.2313 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) -109.8657 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126511 -1.315021 1.575484 2 6 0 0.220970 0.051331 1.501016 3 6 0 -0.738719 0.832186 0.691911 4 6 0 -1.433278 0.080815 -0.387039 5 6 0 -1.046673 -1.345311 -0.528850 6 6 0 -0.532607 -2.042663 0.538121 7 1 0 0.648417 -1.873326 2.353065 8 1 0 0.806918 0.613685 2.229500 9 1 0 -1.372404 -1.856202 -1.436377 10 1 0 -0.485956 -3.126961 0.536496 11 6 0 -2.366569 0.617107 -1.186538 12 6 0 -0.970131 2.127985 0.952979 13 1 0 -0.465223 2.675653 1.735259 14 1 0 -1.672779 2.733688 0.399989 15 1 0 -2.698671 1.643146 -1.112306 16 1 0 -2.862923 0.067697 -1.973461 17 16 0 1.627861 0.031031 -0.445622 18 8 0 0.759487 -0.807721 -1.247183 19 8 0 2.052989 1.381164 -0.570905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371636 0.000000 3 C 2.477866 1.478306 0.000000 4 C 2.869285 2.510410 1.486978 0.000000 5 C 2.409460 2.770899 2.515271 1.484388 0.000000 6 C 1.428293 2.424841 2.886328 2.485214 1.374406 7 H 1.090286 2.147790 3.464589 3.957309 3.384902 8 H 2.147230 1.090993 2.191099 3.485499 3.857714 9 H 3.407481 3.847831 3.486918 2.203826 1.091199 10 H 2.176635 3.395818 3.970250 3.469894 2.150266 11 C 4.192533 3.773381 2.494940 1.340836 2.454743 12 C 3.666664 2.455923 1.341940 2.490192 3.776965 13 H 4.037469 2.722645 2.135824 3.489192 4.651067 14 H 4.583806 3.463176 2.138550 2.777500 4.230010 15 H 4.894550 4.229377 2.784648 2.137314 3.464158 16 H 4.841863 4.645714 3.492978 2.135601 2.717031 17 S 2.854957 2.401906 2.745274 3.062104 3.009049 18 O 2.936913 2.929261 2.948559 2.517452 2.016735 19 O 3.948128 3.068812 3.112831 3.725422 4.128358 6 7 8 9 10 6 C 0.000000 7 H 2.171984 0.000000 8 H 3.422174 2.495118 0.000000 9 H 2.153757 4.294634 4.928330 0.000000 10 H 1.085302 2.481597 4.304674 2.508555 0.000000 11 C 3.662273 5.274579 4.662655 2.677320 4.530298 12 C 4.214005 4.537668 2.660923 4.663110 5.293613 13 H 4.868284 4.723885 2.472717 5.605351 5.925183 14 H 4.912494 5.516071 3.740377 4.952732 5.981170 15 H 4.582677 5.964677 4.951425 3.756254 5.510769 16 H 4.023933 5.900500 5.606310 2.492287 4.706984 17 S 3.152075 3.523994 2.858271 3.680331 3.925008 18 O 2.526242 3.756280 3.756324 2.383289 3.179861 19 O 4.431460 4.595011 3.159744 4.791962 5.291103 11 12 13 14 15 11 C 0.000000 12 C 2.968219 0.000000 13 H 4.048410 1.080201 0.000000 14 H 2.734653 1.079995 1.801251 0.000000 15 H 1.080999 2.736480 3.763374 2.128091 0.000000 16 H 1.080494 4.048642 5.128840 3.762608 1.802944 17 S 4.104621 3.619788 4.016375 4.348981 4.665004 18 O 3.435992 4.055941 4.746448 4.601160 4.240731 19 O 4.527171 3.466874 3.651778 4.080846 4.789574 16 17 18 19 16 H 0.000000 17 S 4.743709 0.000000 18 O 3.796800 1.449165 0.000000 19 O 5.278120 1.421017 2.630916 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 0.126512 -1.315021 1.575484 2 6 0 0.220970 0.051331 1.501016 3 6 0 -0.738719 0.832186 0.691911 4 6 0 -1.433278 0.080814 -0.387039 5 6 0 -1.046672 -1.345312 -0.528850 6 6 0 -0.532605 -2.042663 0.538121 7 1 0 0.648418 -1.873325 2.353065 8 1 0 0.806918 0.613686 2.229500 9 1 0 -1.372403 -1.856203 -1.436377 10 1 0 -0.485954 -3.126961 0.536496 11 6 0 -2.366569 0.617105 -1.186538 12 6 0 -0.970132 2.127984 0.952979 13 1 0 -0.465225 2.675653 1.735259 14 1 0 -1.672781 2.733687 0.399989 15 1 0 -2.698672 1.643144 -1.112306 16 1 0 -2.862923 0.067695 -1.973461 17 16 0 1.627861 0.031032 -0.445622 18 8 0 0.759488 -0.807720 -1.247183 19 8 0 2.052988 1.381165 -0.570905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936367 1.0816096 0.9249688 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.5642847318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.792325591709E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.06D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.19D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.12D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.96D-07 Max=5.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.30D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.38D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.92D-09 Max=4.20D-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 -- -1.17251 -1.10813 -1.07949 -1.01417 -0.99048 Alpha occ. eigenvalues -- -0.90063 -0.84474 -0.77015 -0.74309 -0.71730 Alpha occ. eigenvalues -- -0.63218 -0.60632 -0.59807 -0.58265 -0.54400 Alpha occ. eigenvalues -- -0.53871 -0.52619 -0.52193 -0.50943 -0.48982 Alpha occ. eigenvalues -- -0.47348 -0.45273 -0.44137 -0.43353 -0.42685 Alpha occ. eigenvalues -- -0.40170 -0.37320 -0.34720 -0.31128 Alpha virt. eigenvalues -- -0.03060 -0.01300 0.02264 0.02990 0.04365 Alpha virt. eigenvalues -- 0.08708 0.10589 0.13675 0.13879 0.15273 Alpha virt. eigenvalues -- 0.16596 0.17869 0.19104 0.19710 0.20801 Alpha virt. eigenvalues -- 0.21255 0.21370 0.21603 0.21997 0.22408 Alpha virt. eigenvalues -- 0.22714 0.22793 0.23812 0.28703 0.29642 Alpha virt. eigenvalues -- 0.30121 0.30917 0.33767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.030790 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305846 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.944876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.000184 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.934738 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.304509 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.861626 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834663 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854424 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837150 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330948 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.350833 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839605 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840624 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840155 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842641 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837111 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.605767 19 O 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.603511 Mulliken charges: 1 1 C -0.030790 2 C -0.305846 3 C 0.055124 4 C -0.000184 5 C 0.065262 6 C -0.304509 7 H 0.138374 8 H 0.165337 9 H 0.145576 10 H 0.162850 11 C -0.330948 12 C -0.350833 13 H 0.160395 14 H 0.159376 15 H 0.159845 16 H 0.157359 17 S 1.162889 18 O -0.605767 19 O -0.603511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107584 2 C -0.140509 3 C 0.055124 4 C -0.000184 5 C 0.210838 6 C -0.141659 11 C -0.013743 12 C -0.031061 17 S 1.162889 18 O -0.605767 19 O -0.603511 APT charges: 1 1 C -0.030790 2 C -0.305846 3 C 0.055124 4 C -0.000184 5 C 0.065262 6 C -0.304509 7 H 0.138374 8 H 0.165337 9 H 0.145576 10 H 0.162850 11 C -0.330948 12 C -0.350833 13 H 0.160395 14 H 0.159376 15 H 0.159845 16 H 0.157359 17 S 1.162889 18 O -0.605767 19 O -0.603511 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.107584 2 C -0.140509 3 C 0.055124 4 C -0.000184 5 C 0.210838 6 C -0.141659 11 C -0.013743 12 C -0.031061 17 S 1.162889 18 O -0.605767 19 O -0.603511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5407 Y= -0.8983 Z= 1.4895 Tot= 1.8215 N-N= 3.485642847318D+02 E-N=-6.254660247663D+02 KE=-3.454403529362D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.016 17.441 121.406 23.652 5.027 70.969 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 0.000019317 0.000000525 0.000041868 2 6 -0.003507431 0.000055079 0.004903469 3 6 -0.000019479 0.000030342 -0.000021663 4 6 -0.000012866 0.000015826 0.000016471 5 6 -0.008928449 -0.002683393 0.003524885 6 6 -0.000017479 -0.000047389 -0.000013778 7 1 -0.000006777 -0.000002506 -0.000007692 8 1 -0.000007997 -0.000011335 -0.000001644 9 1 -0.000001044 0.000009734 0.000010733 10 1 0.000004442 0.000021948 0.000006515 11 6 -0.000008842 0.000006023 0.000003716 12 6 0.000007647 0.000003339 0.000000725 13 1 -0.000004789 -0.000002201 -0.000000109 14 1 -0.000002095 0.000001066 -0.000000245 15 1 0.000002406 -0.000002850 -0.000002455 16 1 -0.000003337 -0.000001205 -0.000002637 17 16 0.003534369 -0.000036256 -0.004886844 18 8 0.008959586 0.002665135 -0.003567093 19 8 -0.000007182 -0.000021882 -0.000004221 ------------------------------------------------------------------- Cartesian Forces: Max 0.008959586 RMS 0.002185184 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016370361 RMS 0.002913250 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02222 0.00174 0.00706 0.01048 0.01183 Eigenvalues --- 0.01684 0.01821 0.01932 0.01989 0.02088 Eigenvalues --- 0.02345 0.02861 0.03513 0.04038 0.04440 Eigenvalues --- 0.04543 0.06588 0.07835 0.08060 0.08539 Eigenvalues --- 0.08596 0.10177 0.10469 0.10684 0.10805 Eigenvalues --- 0.10931 0.13719 0.14456 0.14886 0.15655 Eigenvalues --- 0.17934 0.18962 0.26024 0.26382 0.26848 Eigenvalues --- 0.26901 0.27280 0.27932 0.27992 0.28055 Eigenvalues --- 0.31021 0.36953 0.37456 0.39280 0.45868 Eigenvalues --- 0.50311 0.57795 0.60931 0.72661 0.75601 Eigenvalues --- 0.77252 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.76490 -0.21966 0.21469 -0.20454 0.18466 D21 D10 D32 D24 R18 1 0.18339 -0.18205 -0.16682 0.15111 0.13279 RFO step: Lambda0=5.742547408D-03 Lambda=-1.89608458D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.05347779 RMS(Int)= 0.00793709 Iteration 2 RMS(Cart)= 0.01140967 RMS(Int)= 0.00082871 Iteration 3 RMS(Cart)= 0.00002464 RMS(Int)= 0.00082858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59202 -0.00011 0.00000 0.02987 0.02993 2.62195 R2 2.69908 0.00084 0.00000 -0.03729 -0.03725 2.66183 R3 2.06034 -0.00001 0.00000 0.00053 0.00053 2.06087 R4 2.79359 0.00049 0.00000 0.00199 0.00198 2.79558 R5 2.06168 -0.00001 0.00000 -0.00156 -0.00156 2.06012 R6 2.80998 0.00113 0.00000 0.00002 -0.00002 2.80996 R7 2.53590 0.00000 0.00000 -0.00134 -0.00134 2.53456 R8 2.80509 0.00062 0.00000 0.00902 0.00900 2.81409 R9 2.53381 0.00001 0.00000 -0.00202 -0.00202 2.53179 R10 2.59725 0.00097 0.00000 0.03723 0.03720 2.63445 R11 2.06207 -0.00001 0.00000 0.00026 0.00026 2.06233 R12 3.81108 0.01489 0.00000 -0.26779 -0.26779 3.54329 R13 2.05092 -0.00002 0.00000 -0.00202 -0.00202 2.04890 R14 2.04279 0.00000 0.00000 0.00125 0.00125 2.04405 R15 2.04184 0.00000 0.00000 0.00024 0.00024 2.04207 R16 2.04128 0.00000 0.00000 -0.00045 -0.00045 2.04083 R17 2.04089 0.00000 0.00000 -0.00095 -0.00095 2.03994 R18 2.73852 -0.00063 0.00000 0.04283 0.04283 2.78135 R19 2.68533 -0.00002 0.00000 0.01033 0.01033 2.69566 A1 2.09420 0.00026 0.00000 -0.00557 -0.00734 2.08686 A2 2.11280 0.00000 0.00000 -0.01077 -0.00992 2.10288 A3 2.06919 -0.00012 0.00000 0.01516 0.01602 2.08521 A4 2.10736 -0.00077 0.00000 -0.02319 -0.02681 2.08055 A5 2.11087 0.00049 0.00000 -0.00779 -0.00901 2.10186 A6 2.02846 0.00043 0.00000 0.00158 0.00016 2.02862 A7 2.01912 0.00057 0.00000 -0.01006 -0.01178 2.00734 A8 2.11241 -0.00031 0.00000 0.00814 0.00900 2.12140 A9 2.15141 -0.00029 0.00000 0.00202 0.00287 2.15428 A10 2.01876 0.00087 0.00000 -0.00959 -0.01130 2.00746 A11 2.15996 -0.00049 0.00000 0.00760 0.00845 2.16842 A12 2.10434 -0.00040 0.00000 0.00203 0.00289 2.10723 A13 2.10682 -0.00223 0.00000 -0.02835 -0.03217 2.07465 A14 2.03927 0.00112 0.00000 0.00958 0.00819 2.04746 A15 1.58198 0.00351 0.00000 0.06870 0.06960 1.65157 A16 2.11734 0.00067 0.00000 -0.00299 -0.00398 2.11336 A17 1.64766 0.00427 0.00000 0.03679 0.03791 1.68557 A18 1.66685 -0.00588 0.00000 -0.00336 -0.00382 1.66303 A19 2.06912 0.00151 0.00000 -0.01244 -0.01435 2.05476 A20 2.08315 -0.00033 0.00000 0.02050 0.02133 2.10448 A21 2.11979 -0.00095 0.00000 -0.01071 -0.00982 2.10997 A22 2.15619 0.00000 0.00000 -0.00268 -0.00268 2.15351 A23 2.15392 0.00000 0.00000 0.00211 0.00211 2.15603 A24 1.97307 0.00000 0.00000 0.00058 0.00058 1.97365 A25 2.15299 0.00000 0.00000 -0.00129 -0.00129 2.15170 A26 2.15812 0.00000 0.00000 0.00074 0.00074 2.15886 A27 1.97205 0.00000 0.00000 0.00054 0.00054 1.97259 A28 2.31913 -0.00001 0.00000 -0.04030 -0.04030 2.27883 A29 2.08740 0.01637 0.00000 0.02500 0.02500 2.11240 D1 0.40731 -0.00122 0.00000 0.11205 0.11157 0.51888 D2 -3.03205 -0.00053 0.00000 -0.00474 -0.00444 -3.03649 D3 -2.86291 0.00000 0.00000 0.10234 0.10190 -2.76102 D4 -0.01909 0.00070 0.00000 -0.01445 -0.01411 -0.03320 D5 0.01392 0.00080 0.00000 0.01800 0.01799 0.03191 D6 2.99814 0.00232 0.00000 -0.00162 -0.00187 2.99626 D7 -3.00223 -0.00041 0.00000 0.02932 0.02944 -2.97279 D8 -0.01801 0.00112 0.00000 0.00970 0.00958 -0.00844 D9 -0.38546 0.00138 0.00000 -0.12172 -0.12125 -0.50670 D10 2.73333 0.00030 0.00000 -0.11701 -0.11672 2.61661 D11 3.04045 0.00069 0.00000 -0.00891 -0.00873 3.03172 D12 -0.12395 -0.00039 0.00000 -0.00421 -0.00420 -0.12815 D13 -0.02440 -0.00117 0.00000 0.01128 0.01121 -0.01319 D14 3.10099 -0.00234 0.00000 0.01445 0.01421 3.11520 D15 3.14057 -0.00007 0.00000 0.00637 0.00650 -3.13612 D16 -0.01723 -0.00123 0.00000 0.00954 0.00951 -0.00772 D17 0.02647 0.00057 0.00000 -0.00494 -0.00484 0.02163 D18 -3.12392 0.00058 0.00000 -0.00608 -0.00599 -3.12991 D19 -3.13970 -0.00058 0.00000 -0.00002 -0.00011 -3.13982 D20 -0.00691 -0.00057 0.00000 -0.00116 -0.00125 -0.00817 D21 0.43476 0.00024 0.00000 0.11277 0.11187 0.54663 D22 -2.91635 -0.00195 0.00000 -0.00119 -0.00170 -2.91804 D23 -1.23215 -0.00668 0.00000 0.03077 0.03123 -1.20092 D24 -2.69119 0.00137 0.00000 0.10965 0.10892 -2.58227 D25 0.24089 -0.00082 0.00000 -0.00431 -0.00465 0.23624 D26 1.92509 -0.00555 0.00000 0.02765 0.02827 1.95336 D27 -0.00531 0.00061 0.00000 -0.00199 -0.00190 -0.00722 D28 3.13396 0.00061 0.00000 -0.00047 -0.00038 3.13358 D29 3.11932 -0.00060 0.00000 0.00123 0.00114 3.12046 D30 -0.02460 -0.00060 0.00000 0.00275 0.00267 -0.02193 D31 -0.44159 -0.00017 0.00000 -0.13127 -0.13052 -0.57211 D32 2.86083 -0.00180 0.00000 -0.11415 -0.11352 2.74731 D33 2.91897 0.00209 0.00000 -0.01349 -0.01381 2.90516 D34 -0.06180 0.00046 0.00000 0.00364 0.00319 -0.05861 D35 1.18803 0.00624 0.00000 -0.03211 -0.03240 1.15564 D36 -1.79273 0.00462 0.00000 -0.01498 -0.01540 -1.80813 D37 1.01551 -0.00136 0.00000 -0.06889 -0.06848 0.94702 D38 -1.09411 0.00028 0.00000 -0.04921 -0.04971 -1.14382 D39 3.05836 -0.00020 0.00000 -0.05162 -0.05152 3.00685 D40 -1.91752 -0.00001 0.00000 0.10729 0.10729 -1.81023 Item Value Threshold Converged? Maximum Force 0.016370 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.172240 0.001800 NO RMS Displacement 0.056012 0.001200 NO Predicted change in Energy= 2.434108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109915 -1.311735 1.573790 2 6 0 0.278927 0.059587 1.447284 3 6 0 -0.717793 0.842413 0.684250 4 6 0 -1.403806 0.096458 -0.403873 5 6 0 -0.968931 -1.318190 -0.568877 6 6 0 -0.547148 -2.028066 0.554361 7 1 0 0.590868 -1.855741 2.387469 8 1 0 0.869302 0.612847 2.177921 9 1 0 -1.281258 -1.835281 -1.477770 10 1 0 -0.570971 -3.111936 0.569219 11 6 0 -2.357270 0.615701 -1.188903 12 6 0 -0.982932 2.122659 0.983528 13 1 0 -0.482057 2.662641 1.773376 14 1 0 -1.709863 2.722527 0.457194 15 1 0 -2.718880 1.630718 -1.094189 16 1 0 -2.843406 0.065001 -1.981454 17 16 0 1.626572 0.013014 -0.432609 18 8 0 0.741177 -0.878199 -1.199481 19 8 0 1.964774 1.383865 -0.635696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387477 0.000000 3 C 2.473204 1.479355 0.000000 4 C 2.861033 2.501946 1.486968 0.000000 5 C 2.398953 2.742321 2.510299 1.489151 0.000000 6 C 1.408580 2.416196 2.878479 2.483078 1.394091 7 H 1.090564 2.156324 3.448708 3.947327 3.385545 8 H 2.155379 1.090170 2.191489 3.478410 3.827911 9 H 3.394331 3.818461 3.487387 2.213568 1.091337 10 H 2.171057 3.398806 3.958746 3.454607 2.161287 11 C 4.175462 3.769387 2.499596 1.339768 2.460050 12 C 3.652094 2.462443 1.341229 2.491487 3.774864 13 H 4.023175 2.731543 2.134244 3.489317 4.644375 14 H 4.564390 3.467970 2.137893 2.780530 4.234288 15 H 4.876292 4.232539 2.790810 2.135395 3.469054 16 H 4.822579 4.637374 3.496938 2.135931 2.724380 17 S 2.842683 2.313507 2.726046 3.031663 2.920156 18 O 2.877061 2.845783 2.938970 2.486745 1.875027 19 O 3.948240 2.989080 3.038354 3.613654 3.989009 6 7 8 9 10 6 C 0.000000 7 H 2.164500 0.000000 8 H 3.408328 2.493063 0.000000 9 H 2.169249 4.294805 4.897174 0.000000 10 H 1.084234 2.496783 4.305382 2.514860 0.000000 11 C 3.647604 5.252616 4.663290 2.692314 4.491896 12 C 4.195547 4.502839 2.671493 4.670361 5.267101 13 H 4.846955 4.684448 2.488269 5.607136 5.899461 14 H 4.891777 5.475387 3.750166 4.970050 5.945636 15 H 4.562986 5.935636 4.961634 3.771875 5.465639 16 H 4.010497 5.879709 5.602208 2.510990 4.665064 17 S 3.140888 3.538046 2.783545 3.600560 3.949451 18 O 2.461289 3.720806 3.694114 2.254706 3.136816 19 O 4.400825 4.639202 3.116243 4.648517 5.300382 11 12 13 14 15 11 C 0.000000 12 C 2.979796 0.000000 13 H 4.059740 1.079962 0.000000 14 H 2.750906 1.079490 1.800953 0.000000 15 H 1.081663 2.751805 3.780367 2.148709 0.000000 16 H 1.080619 4.060350 5.140278 3.780789 1.803945 17 S 4.099537 3.642191 4.041437 4.389192 4.683760 18 O 3.439799 4.091849 4.782440 4.660193 4.275249 19 O 4.424497 3.443353 3.664135 4.060713 4.712512 16 17 18 19 16 H 0.000000 17 S 4.730997 0.000000 18 O 3.788185 1.471828 0.000000 19 O 5.164210 1.426484 2.632864 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 0.214204 -1.279091 1.589665 2 6 0 0.270093 0.100243 1.450350 3 6 0 -0.786205 0.791250 0.678836 4 6 0 -1.406501 -0.018758 -0.402919 5 6 0 -0.856440 -1.394320 -0.554028 6 6 0 -0.379805 -2.056552 0.576352 7 1 0 0.736745 -1.774051 2.408991 8 1 0 0.811593 0.707006 2.176357 9 1 0 -1.123476 -1.943832 -1.458320 10 1 0 -0.314429 -3.138521 0.601457 11 6 0 -2.397968 0.412923 -1.193881 12 6 0 -1.156303 2.048091 0.965674 13 1 0 -0.703017 2.634813 1.750917 14 1 0 -1.929121 2.581176 0.432879 15 1 0 -2.842013 1.395596 -1.109190 16 1 0 -2.835678 -0.183292 -1.981710 17 16 0 1.620522 0.147099 -0.427536 18 8 0 0.812865 -0.821064 -1.186897 19 8 0 1.845209 1.539164 -0.643239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961313 1.1075159 0.9410849 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 349.9912086184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999126 0.007635 -0.000546 -0.041085 Ang= 4.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.945961611490E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 -0.000996927 -0.005699576 -0.001805506 2 6 0.002237192 0.004418820 -0.001758848 3 6 -0.000636183 0.000455808 0.000053654 4 6 -0.000977554 0.001006992 -0.000578726 5 6 0.001375374 0.003261579 -0.004425018 6 6 0.003755177 -0.001900439 0.005623928 7 1 -0.000391748 0.000002995 0.000136541 8 1 -0.000051078 0.000072455 0.000285830 9 1 -0.000786358 -0.000430287 -0.000205708 10 1 -0.000334656 -0.000033700 0.000350482 11 6 0.000156977 -0.000034935 0.000200518 12 6 0.000014677 -0.000124759 -0.000159640 13 1 -0.000017378 -0.000021826 0.000001825 14 1 0.000062085 0.000020769 -0.000046764 15 1 0.000039867 0.000016154 -0.000027752 16 1 -0.000002590 -0.000001480 0.000014762 17 16 0.001437698 0.002107544 0.005237378 18 8 -0.004995839 -0.003768988 -0.002964664 19 8 0.000111262 0.000652874 0.000067708 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699576 RMS 0.002019776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008376247 RMS 0.001569329 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04812 0.00178 0.00810 0.01068 0.01270 Eigenvalues --- 0.01689 0.01821 0.01932 0.01988 0.02101 Eigenvalues --- 0.02346 0.02858 0.03514 0.04146 0.04440 Eigenvalues --- 0.04560 0.06580 0.07827 0.08087 0.08538 Eigenvalues --- 0.08595 0.10158 0.10438 0.10682 0.10800 Eigenvalues --- 0.10907 0.13681 0.14454 0.14885 0.15637 Eigenvalues --- 0.17929 0.18933 0.26024 0.26383 0.26848 Eigenvalues --- 0.26901 0.27277 0.27932 0.27986 0.28054 Eigenvalues --- 0.30954 0.36909 0.37417 0.39276 0.45859 Eigenvalues --- 0.50312 0.57723 0.60870 0.72662 0.75601 Eigenvalues --- 0.77252 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.76136 -0.21129 0.20411 -0.18648 0.18223 D10 R18 D21 D32 D24 1 -0.17245 0.16806 0.16345 -0.16102 0.13552 RFO step: Lambda0=8.850245455D-04 Lambda=-6.66471613D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02086200 RMS(Int)= 0.00036887 Iteration 2 RMS(Cart)= 0.00053111 RMS(Int)= 0.00007770 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00007770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62195 0.00489 0.00000 -0.00209 -0.00207 2.61988 R2 2.66183 -0.00259 0.00000 0.00459 0.00459 2.66642 R3 2.06087 -0.00007 0.00000 -0.00031 -0.00031 2.06056 R4 2.79558 0.00073 0.00000 0.00005 0.00006 2.79563 R5 2.06012 0.00020 0.00000 0.00054 0.00054 2.06066 R6 2.80996 -0.00015 0.00000 0.00015 0.00014 2.81010 R7 2.53456 -0.00018 0.00000 0.00027 0.00027 2.53482 R8 2.81409 0.00089 0.00000 -0.00288 -0.00289 2.81120 R9 2.53179 -0.00026 0.00000 0.00038 0.00038 2.53217 R10 2.63445 0.00508 0.00000 -0.00417 -0.00418 2.63027 R11 2.06233 0.00060 0.00000 0.00098 0.00098 2.06331 R12 3.54329 -0.00417 0.00000 0.09909 0.09909 3.64238 R13 2.04890 0.00005 0.00000 0.00035 0.00035 2.04925 R14 2.04405 0.00000 0.00000 -0.00027 -0.00027 2.04377 R15 2.04207 -0.00001 0.00000 -0.00003 -0.00003 2.04205 R16 2.04083 -0.00002 0.00000 0.00017 0.00017 2.04100 R17 2.03994 -0.00001 0.00000 0.00026 0.00026 2.04020 R18 2.78135 0.00537 0.00000 -0.00324 -0.00324 2.77811 R19 2.69566 0.00064 0.00000 -0.00074 -0.00074 2.69492 A1 2.08686 0.00009 0.00000 0.00327 0.00308 2.08994 A2 2.10288 0.00002 0.00000 0.00045 0.00052 2.10340 A3 2.08521 -0.00011 0.00000 -0.00238 -0.00231 2.08289 A4 2.08055 0.00028 0.00000 0.00833 0.00804 2.08859 A5 2.10186 -0.00022 0.00000 0.00113 0.00109 2.10295 A6 2.02862 -0.00015 0.00000 0.00057 0.00053 2.02915 A7 2.00734 0.00004 0.00000 0.00490 0.00472 2.01206 A8 2.12140 0.00011 0.00000 -0.00315 -0.00306 2.11835 A9 2.15428 -0.00015 0.00000 -0.00174 -0.00165 2.15263 A10 2.00746 -0.00031 0.00000 0.00307 0.00286 2.01033 A11 2.16842 0.00005 0.00000 -0.00252 -0.00242 2.16600 A12 2.10723 0.00026 0.00000 -0.00058 -0.00048 2.10675 A13 2.07465 0.00105 0.00000 0.01283 0.01248 2.08713 A14 2.04746 -0.00078 0.00000 -0.00251 -0.00254 2.04491 A15 1.65157 -0.00074 0.00000 -0.02157 -0.02146 1.63011 A16 2.11336 -0.00007 0.00000 -0.00166 -0.00170 2.11167 A17 1.68557 -0.00235 0.00000 -0.01193 -0.01180 1.67378 A18 1.66303 0.00249 0.00000 0.00685 0.00680 1.66984 A19 2.05476 -0.00109 0.00000 0.00449 0.00424 2.05900 A20 2.10448 0.00025 0.00000 -0.00364 -0.00360 2.10088 A21 2.10997 0.00082 0.00000 0.00214 0.00219 2.11216 A22 2.15351 -0.00001 0.00000 0.00059 0.00058 2.15409 A23 2.15603 0.00000 0.00000 -0.00050 -0.00050 2.15553 A24 1.97365 0.00001 0.00000 -0.00009 -0.00009 1.97356 A25 2.15170 -0.00001 0.00000 0.00027 0.00027 2.15197 A26 2.15886 0.00001 0.00000 -0.00011 -0.00011 2.15875 A27 1.97259 0.00000 0.00000 -0.00017 -0.00017 1.97242 A28 2.27883 0.00028 0.00000 0.00358 0.00358 2.28241 A29 2.11240 -0.00838 0.00000 -0.01948 -0.01948 2.09292 D1 0.51888 0.00018 0.00000 -0.03159 -0.03163 0.48725 D2 -3.03649 -0.00010 0.00000 -0.00404 -0.00404 -3.04053 D3 -2.76102 0.00018 0.00000 -0.02060 -0.02062 -2.78164 D4 -0.03320 -0.00009 0.00000 0.00695 0.00697 -0.02624 D5 0.03191 -0.00024 0.00000 -0.00909 -0.00907 0.02284 D6 2.99626 -0.00036 0.00000 0.00993 0.00992 3.00618 D7 -2.97279 -0.00026 0.00000 -0.02019 -0.02017 -2.99296 D8 -0.00844 -0.00038 0.00000 -0.00117 -0.00118 -0.00962 D9 -0.50670 -0.00045 0.00000 0.03510 0.03514 -0.47156 D10 2.61661 0.00003 0.00000 0.03561 0.03563 2.65224 D11 3.03172 -0.00017 0.00000 0.00865 0.00865 3.04037 D12 -0.12815 0.00032 0.00000 0.00915 0.00914 -0.11901 D13 -0.01319 0.00058 0.00000 -0.00118 -0.00120 -0.01439 D14 3.11520 0.00097 0.00000 -0.00327 -0.00329 3.11191 D15 -3.13612 0.00008 0.00000 -0.00168 -0.00168 -3.13780 D16 -0.00772 0.00047 0.00000 -0.00377 -0.00377 -0.01150 D17 0.02163 -0.00028 0.00000 -0.00027 -0.00026 0.02137 D18 -3.12991 -0.00033 0.00000 -0.00098 -0.00097 -3.13088 D19 -3.13982 0.00025 0.00000 0.00034 0.00033 -3.13948 D20 -0.00817 0.00020 0.00000 -0.00037 -0.00038 -0.00854 D21 0.54663 -0.00020 0.00000 -0.03657 -0.03668 0.50995 D22 -2.91804 0.00044 0.00000 -0.00858 -0.00860 -2.92665 D23 -1.20092 0.00275 0.00000 -0.01270 -0.01264 -1.21357 D24 -2.58227 -0.00057 0.00000 -0.03455 -0.03464 -2.61692 D25 0.23624 0.00007 0.00000 -0.00656 -0.00657 0.22967 D26 1.95336 0.00238 0.00000 -0.01068 -0.01061 1.94275 D27 -0.00722 -0.00016 0.00000 0.00224 0.00224 -0.00497 D28 3.13358 -0.00019 0.00000 0.00061 0.00061 3.13419 D29 3.12046 0.00024 0.00000 0.00007 0.00007 3.12053 D30 -0.02193 0.00021 0.00000 -0.00157 -0.00157 -0.02350 D31 -0.57211 0.00018 0.00000 0.04283 0.04292 -0.52919 D32 2.74731 0.00036 0.00000 0.02436 0.02442 2.77173 D33 2.90516 -0.00036 0.00000 0.01376 0.01377 2.91893 D34 -0.05861 -0.00018 0.00000 -0.00471 -0.00473 -0.06334 D35 1.15564 -0.00182 0.00000 0.01354 0.01351 1.16915 D36 -1.80813 -0.00164 0.00000 -0.00493 -0.00499 -1.81311 D37 0.94702 0.00123 0.00000 0.04009 0.04014 0.98716 D38 -1.14382 0.00067 0.00000 0.03278 0.03273 -1.11109 D39 3.00685 0.00069 0.00000 0.03532 0.03532 3.04217 D40 -1.81023 0.00027 0.00000 -0.03686 -0.03686 -1.84708 Item Value Threshold Converged? Maximum Force 0.008376 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.082704 0.001800 NO RMS Displacement 0.020843 0.001200 NO Predicted change in Energy= 1.142823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120338 -1.314234 1.569552 2 6 0 0.265241 0.060067 1.458421 3 6 0 -0.724460 0.840458 0.683783 4 6 0 -1.414737 0.092691 -0.400496 5 6 0 -0.993898 -1.325379 -0.558586 6 6 0 -0.536013 -2.033794 0.548578 7 1 0 0.610147 -1.859121 2.377116 8 1 0 0.850871 0.615743 2.191464 9 1 0 -1.319038 -1.844016 -1.462714 10 1 0 -0.545956 -3.118089 0.561408 11 6 0 -2.364463 0.616405 -1.187424 12 6 0 -0.980208 2.125424 0.971414 13 1 0 -0.477130 2.668494 1.757858 14 1 0 -1.700728 2.726629 0.437563 15 1 0 -2.716984 1.634976 -1.098409 16 1 0 -2.855235 0.065841 -1.977190 17 16 0 1.633517 0.009644 -0.427852 18 8 0 0.751108 -0.852865 -1.227015 19 8 0 1.994847 1.379408 -0.591931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386381 0.000000 3 C 2.478098 1.479386 0.000000 4 C 2.866528 2.505786 1.487043 0.000000 5 C 2.402211 2.751946 2.511359 1.487622 0.000000 6 C 1.411010 2.419520 2.883594 2.488942 1.391877 7 H 1.090401 2.155515 3.454893 3.952829 3.387652 8 H 2.155288 1.090454 2.192092 3.482071 3.838476 9 H 3.398103 3.829948 3.488176 2.210950 1.091855 10 H 2.171219 3.400492 3.964459 3.462535 2.160752 11 C 4.183601 3.771651 2.498244 1.339967 2.458538 12 C 3.660631 2.460491 1.341371 2.490573 3.774802 13 H 4.031693 2.728491 2.134601 3.488890 4.645856 14 H 4.574522 3.466661 2.138075 2.778807 4.232103 15 H 4.885310 4.232184 2.788838 2.135784 3.467584 16 H 4.830943 4.641209 3.495856 2.135818 2.722591 17 S 2.834076 2.330825 2.736063 3.049507 2.950032 18 O 2.903708 2.877686 2.948863 2.503616 1.927463 19 O 3.929568 2.989338 3.051647 3.649322 4.031077 6 7 8 9 10 6 C 0.000000 7 H 2.165120 0.000000 8 H 3.412120 2.493465 0.000000 9 H 2.166665 4.297241 4.910390 0.000000 10 H 1.084417 2.493666 4.306937 2.513561 0.000000 11 C 3.657935 5.261415 4.664253 2.687447 4.506864 12 C 4.204187 4.514624 2.668428 4.668644 5.277415 13 H 4.855649 4.697334 2.483020 5.607462 5.909379 14 H 4.902093 5.489182 3.747354 4.964629 5.958990 15 H 4.574830 5.946242 4.959001 3.767010 5.482699 16 H 4.020791 5.888491 5.604934 2.504424 4.681309 17 S 3.136226 3.522416 2.800126 3.636561 3.938458 18 O 2.490784 3.744620 3.721930 2.307258 3.164186 19 O 4.399541 4.606594 3.104699 4.704313 5.292764 11 12 13 14 15 11 C 0.000000 12 C 2.975547 0.000000 13 H 4.055586 1.080049 0.000000 14 H 2.744845 1.079626 1.801041 0.000000 15 H 1.081519 2.746105 3.774038 2.140956 0.000000 16 H 1.080605 4.056091 5.136123 3.774085 1.803762 17 S 4.114481 3.642256 4.037528 4.387270 4.692356 18 O 3.444866 4.086655 4.776819 4.647053 4.270077 19 O 4.465464 3.442607 3.646083 4.065973 4.745860 16 17 18 19 16 H 0.000000 17 S 4.748947 0.000000 18 O 3.796379 1.470112 0.000000 19 O 5.212264 1.426091 2.633109 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 0.217360 -1.272971 1.590406 2 6 0 0.268167 0.105964 1.456202 3 6 0 -0.777331 0.804851 0.677052 4 6 0 -1.422788 -0.005591 -0.389656 5 6 0 -0.908034 -1.394403 -0.528404 6 6 0 -0.395728 -2.051940 0.586275 7 1 0 0.748410 -1.770153 2.402669 8 1 0 0.819827 0.711927 2.175625 9 1 0 -1.203480 -1.948637 -1.421536 10 1 0 -0.332182 -3.134071 0.616496 11 6 0 -2.411116 0.439739 -1.177311 12 6 0 -1.117487 2.074166 0.946142 13 1 0 -0.646969 2.662856 1.719811 14 1 0 -1.880659 2.616452 0.408474 15 1 0 -2.831145 1.433497 -1.101786 16 1 0 -2.868871 -0.155651 -1.954278 17 16 0 1.623840 0.117037 -0.439786 18 8 0 0.796402 -0.816156 -1.218072 19 8 0 1.890519 1.505193 -0.628569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970277 1.0984164 0.9343727 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 349.4384644583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001969 -0.002960 0.007579 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953131411597E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 0.000082768 0.000504239 0.000323492 2 6 -0.000481453 -0.000524107 0.000484020 3 6 0.000105495 -0.000093389 -0.000109817 4 6 0.000405436 -0.000173289 0.000087749 5 6 -0.001122962 -0.000456661 0.000735588 6 6 -0.000261047 0.000265645 -0.000746334 7 1 0.000088717 -0.000043699 -0.000044104 8 1 0.000024331 0.000013065 -0.000028478 9 1 0.000274445 0.000092935 0.000021416 10 1 0.000130692 -0.000012272 -0.000093287 11 6 0.000008426 0.000019313 -0.000088526 12 6 0.000045162 0.000041963 -0.000023530 13 1 0.000007827 0.000005989 -0.000003048 14 1 -0.000006638 0.000000271 0.000006634 15 1 -0.000008173 0.000001249 0.000004148 16 1 -0.000000581 0.000000798 -0.000007985 17 16 -0.000191193 0.000133229 -0.000579506 18 8 0.000715833 0.000249135 0.000213647 19 8 0.000182914 -0.000024414 -0.000152079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122962 RMS 0.000303518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827351 RMS 0.000295614 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05989 0.00179 0.00927 0.01072 0.01318 Eigenvalues --- 0.01691 0.01821 0.01930 0.01993 0.02125 Eigenvalues --- 0.02389 0.02880 0.03577 0.04131 0.04439 Eigenvalues --- 0.04558 0.06619 0.07845 0.08088 0.08538 Eigenvalues --- 0.08596 0.10181 0.10454 0.10684 0.10804 Eigenvalues --- 0.10917 0.13700 0.14497 0.14886 0.15656 Eigenvalues --- 0.17932 0.19053 0.26026 0.26388 0.26848 Eigenvalues --- 0.26901 0.27281 0.27932 0.27992 0.28058 Eigenvalues --- 0.31413 0.36951 0.37435 0.39290 0.45866 Eigenvalues --- 0.50316 0.57759 0.60954 0.72648 0.75601 Eigenvalues --- 0.77251 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 0.75336 0.21170 -0.20144 0.19411 -0.17758 D10 R18 D21 D32 D24 1 0.17638 -0.17031 -0.16829 0.15982 -0.14256 RFO step: Lambda0=3.280948624D-05 Lambda=-2.51727205D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00586292 RMS(Int)= 0.00002952 Iteration 2 RMS(Cart)= 0.00004883 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61988 -0.00052 0.00000 0.00167 0.00167 2.62155 R2 2.66642 0.00026 0.00000 -0.00203 -0.00203 2.66440 R3 2.06056 0.00003 0.00000 0.00003 0.00003 2.06059 R4 2.79563 0.00001 0.00000 0.00010 0.00010 2.79573 R5 2.06066 0.00000 0.00000 -0.00005 -0.00005 2.06061 R6 2.81010 0.00007 0.00000 -0.00007 -0.00007 2.81003 R7 2.53482 0.00003 0.00000 0.00000 0.00000 2.53482 R8 2.81120 -0.00027 0.00000 0.00023 0.00023 2.81143 R9 2.53217 0.00006 0.00000 0.00000 0.00000 2.53217 R10 2.63027 -0.00051 0.00000 0.00200 0.00200 2.63226 R11 2.06331 -0.00014 0.00000 -0.00020 -0.00020 2.06310 R12 3.64238 0.00091 0.00000 -0.02008 -0.02008 3.62230 R13 2.04925 0.00001 0.00000 0.00000 0.00000 2.04925 R14 2.04377 0.00000 0.00000 0.00009 0.00009 2.04386 R15 2.04205 0.00001 0.00000 0.00004 0.00004 2.04209 R16 2.04100 0.00000 0.00000 -0.00003 -0.00003 2.04096 R17 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R18 2.77811 -0.00034 0.00000 0.00261 0.00261 2.78072 R19 2.69492 0.00004 0.00000 0.00041 0.00041 2.69533 A1 2.08994 -0.00016 0.00000 -0.00063 -0.00063 2.08931 A2 2.10340 0.00010 0.00000 -0.00033 -0.00033 2.10307 A3 2.08289 0.00006 0.00000 0.00074 0.00074 2.08364 A4 2.08859 0.00002 0.00000 -0.00086 -0.00087 2.08772 A5 2.10295 0.00003 0.00000 -0.00085 -0.00085 2.10210 A6 2.02915 0.00000 0.00000 -0.00016 -0.00017 2.02898 A7 2.01206 0.00006 0.00000 -0.00065 -0.00065 2.01141 A8 2.11835 -0.00005 0.00000 0.00056 0.00056 2.11891 A9 2.15263 -0.00001 0.00000 0.00011 0.00011 2.15275 A10 2.01033 0.00000 0.00000 -0.00040 -0.00040 2.00993 A11 2.16600 0.00003 0.00000 0.00038 0.00038 2.16639 A12 2.10675 -0.00003 0.00000 0.00004 0.00004 2.10680 A13 2.08713 -0.00009 0.00000 -0.00074 -0.00074 2.08639 A14 2.04491 0.00023 0.00000 0.00079 0.00079 2.04571 A15 1.63011 -0.00010 0.00000 0.00298 0.00298 1.63309 A16 2.11167 -0.00012 0.00000 -0.00042 -0.00042 2.11125 A17 1.67378 0.00053 0.00000 -0.00067 -0.00067 1.67311 A18 1.66984 -0.00051 0.00000 -0.00098 -0.00098 1.66886 A19 2.05900 0.00030 0.00000 -0.00039 -0.00040 2.05860 A20 2.10088 -0.00010 0.00000 0.00102 0.00102 2.10190 A21 2.11216 -0.00018 0.00000 -0.00095 -0.00095 2.11120 A22 2.15409 0.00000 0.00000 -0.00010 -0.00010 2.15399 A23 2.15553 0.00000 0.00000 0.00009 0.00009 2.15562 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15197 0.00000 0.00000 -0.00003 -0.00003 2.15194 A26 2.15875 0.00000 0.00000 0.00007 0.00007 2.15882 A27 1.97242 0.00000 0.00000 -0.00004 -0.00004 1.97238 A28 2.28241 -0.00005 0.00000 -0.00130 -0.00130 2.28111 A29 2.09292 0.00183 0.00000 0.00286 0.00286 2.09578 D1 0.48725 -0.00014 0.00000 0.00506 0.00505 0.49231 D2 -3.04053 0.00004 0.00000 -0.00054 -0.00054 -3.04107 D3 -2.78164 -0.00018 0.00000 0.00318 0.00318 -2.77845 D4 -0.02624 0.00000 0.00000 -0.00241 -0.00241 -0.02865 D5 0.02284 -0.00006 0.00000 -0.00038 -0.00038 0.02246 D6 3.00618 0.00000 0.00000 -0.00279 -0.00279 3.00339 D7 -2.99296 -0.00002 0.00000 0.00155 0.00155 -2.99141 D8 -0.00962 0.00004 0.00000 -0.00086 -0.00086 -0.01048 D9 -0.47156 0.00021 0.00000 -0.00583 -0.00583 -0.47739 D10 2.65224 0.00012 0.00000 -0.00412 -0.00412 2.64811 D11 3.04037 0.00003 0.00000 -0.00032 -0.00032 3.04005 D12 -0.11901 -0.00006 0.00000 0.00138 0.00138 -0.11763 D13 -0.01439 -0.00015 0.00000 0.00213 0.00213 -0.01226 D14 3.11191 -0.00022 0.00000 0.00448 0.00448 3.11639 D15 -3.13780 -0.00005 0.00000 0.00038 0.00038 -3.13742 D16 -0.01150 -0.00012 0.00000 0.00273 0.00273 -0.00877 D17 0.02137 0.00006 0.00000 -0.00134 -0.00134 0.02003 D18 -3.13088 0.00006 0.00000 -0.00099 -0.00099 -3.13187 D19 -3.13948 -0.00004 0.00000 0.00050 0.00050 -3.13898 D20 -0.00854 -0.00004 0.00000 0.00085 0.00085 -0.00769 D21 0.50995 -0.00010 0.00000 0.00217 0.00217 0.51212 D22 -2.92665 -0.00004 0.00000 0.00075 0.00075 -2.92590 D23 -1.21357 -0.00064 0.00000 0.00132 0.00132 -1.21225 D24 -2.61692 -0.00003 0.00000 -0.00009 -0.00009 -2.61701 D25 0.22967 0.00003 0.00000 -0.00152 -0.00152 0.22815 D26 1.94275 -0.00057 0.00000 -0.00095 -0.00095 1.94180 D27 -0.00497 0.00003 0.00000 -0.00096 -0.00096 -0.00593 D28 3.13419 0.00003 0.00000 -0.00066 -0.00066 3.13352 D29 3.12053 -0.00004 0.00000 0.00151 0.00151 3.12204 D30 -0.02350 -0.00004 0.00000 0.00180 0.00180 -0.02169 D31 -0.52919 0.00015 0.00000 -0.00326 -0.00326 -0.53245 D32 2.77173 0.00008 0.00000 -0.00102 -0.00102 2.77071 D33 2.91893 0.00003 0.00000 -0.00199 -0.00199 2.91694 D34 -0.06334 -0.00004 0.00000 0.00025 0.00025 -0.06309 D35 1.16915 0.00033 0.00000 -0.00032 -0.00032 1.16883 D36 -1.81311 0.00026 0.00000 0.00192 0.00192 -1.81119 D37 0.98716 -0.00046 0.00000 -0.01338 -0.01338 0.97378 D38 -1.11109 -0.00042 0.00000 -0.01301 -0.01301 -1.12410 D39 3.04217 -0.00030 0.00000 -0.01227 -0.01227 3.02990 D40 -1.84708 -0.00048 0.00000 0.00162 0.00162 -1.84546 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.033715 0.001800 NO RMS Displacement 0.005871 0.001200 NO Predicted change in Energy= 3.820130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119054 -1.315682 1.571158 2 6 0 0.267095 0.059015 1.458009 3 6 0 -0.723867 0.839978 0.685462 4 6 0 -1.412965 0.093103 -0.400127 5 6 0 -0.991343 -1.324814 -0.558651 6 6 0 -0.536619 -2.034217 0.550510 7 1 0 0.607876 -1.860223 2.379575 8 1 0 0.852333 0.613918 2.191910 9 1 0 -1.314252 -1.843473 -1.463436 10 1 0 -0.547531 -3.118517 0.562137 11 6 0 -2.360222 0.617701 -1.189435 12 6 0 -0.980289 2.124519 0.974393 13 1 0 -0.477659 2.666954 1.761537 14 1 0 -1.701139 2.725913 0.441254 15 1 0 -2.712159 1.636578 -1.101037 16 1 0 -2.849574 0.067664 -1.980477 17 16 0 1.626661 0.015322 -0.428104 18 8 0 0.746770 -0.859317 -1.219366 19 8 0 1.985049 1.383863 -0.609773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387266 0.000000 3 C 2.478274 1.479439 0.000000 4 C 2.866657 2.505281 1.487005 0.000000 5 C 2.401906 2.750557 2.511113 1.487744 0.000000 6 C 1.409938 2.418911 2.883448 2.489414 1.392933 7 H 1.090418 2.156128 3.454656 3.952977 3.387822 8 H 2.155547 1.090427 2.192007 3.481592 3.837109 9 H 3.397306 3.828179 3.488155 2.211491 1.091748 10 H 2.170870 3.400428 3.964340 3.462576 2.161135 11 C 4.183976 3.771457 2.498461 1.339965 2.458676 12 C 3.660555 2.460926 1.341371 2.490615 3.774684 13 H 4.031587 2.729127 2.134571 3.488882 4.645573 14 H 4.574306 3.466999 2.138095 2.778967 4.232259 15 H 4.885921 4.232419 2.789167 2.135765 3.467742 16 H 4.831201 4.640785 3.496045 2.135883 2.722794 17 S 2.835754 2.325458 2.728566 3.040750 2.943969 18 O 2.896432 2.870846 2.945972 2.498542 1.916838 19 O 3.940297 2.997051 3.051503 3.640950 4.024730 6 7 8 9 10 6 C 0.000000 7 H 2.164631 0.000000 8 H 3.411158 2.493261 0.000000 9 H 2.167273 4.296928 4.908606 0.000000 10 H 1.084418 2.494264 4.306605 2.513274 0.000000 11 C 3.658635 5.261897 4.664121 2.688216 4.507015 12 C 4.203760 4.513864 2.668851 4.668993 5.276993 13 H 4.855005 4.696348 2.483759 5.607520 5.908902 14 H 4.901723 5.488286 3.747738 4.965563 5.958422 15 H 4.575512 5.946840 4.959328 3.767788 5.482945 16 H 4.021636 5.889038 5.604580 2.505392 4.681457 17 S 3.136571 3.526848 2.796850 3.629876 3.940640 18 O 2.481922 3.738112 3.717306 2.296942 3.154830 19 O 4.403219 4.621353 3.118539 4.693594 5.297052 11 12 13 14 15 11 C 0.000000 12 C 2.976049 0.000000 13 H 4.056072 1.080032 0.000000 14 H 2.745560 1.079601 1.800979 0.000000 15 H 1.081565 2.746792 3.774784 2.141839 0.000000 16 H 1.080626 4.056616 5.136629 3.774914 1.803826 17 S 4.103380 3.634817 4.031606 4.379195 4.680456 18 O 3.440331 4.086390 4.776986 4.647988 4.267046 19 O 4.450213 3.442583 3.651625 4.061249 4.729584 16 17 18 19 16 H 0.000000 17 S 4.738067 0.000000 18 O 3.791078 1.471495 0.000000 19 O 5.194689 1.426306 2.633780 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 0.214487 -1.285541 1.584566 2 6 0 0.269181 0.094808 1.457465 3 6 0 -0.775845 0.799719 0.683025 4 6 0 -1.418481 -0.002496 -0.391524 5 6 0 -0.903237 -1.390374 -0.538840 6 6 0 -0.396387 -2.056591 0.574497 7 1 0 0.742793 -1.787966 2.395413 8 1 0 0.819376 0.695029 2.182759 9 1 0 -1.194978 -1.938498 -1.436816 10 1 0 -0.334293 -3.139005 0.596544 11 6 0 -2.402743 0.449413 -1.180519 12 6 0 -1.116653 2.066922 0.961094 13 1 0 -0.647779 2.649680 1.740207 14 1 0 -1.878929 2.613203 0.426257 15 1 0 -2.821967 1.443161 -1.099900 16 1 0 -2.857877 -0.140076 -1.963532 17 16 0 1.619320 0.123897 -0.435689 18 8 0 0.796365 -0.815692 -1.213644 19 8 0 1.883960 1.511562 -0.632417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949435 1.1019864 0.9367657 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 349.5595221263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002833 0.000357 -0.000146 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953609615595E-02 A.U. after 15 cycles NFock= 14 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 -0.000010868 -0.000128577 -0.000015131 2 6 0.000027789 0.000174897 -0.000091260 3 6 -0.000046531 0.000014125 0.000009503 4 6 0.000005607 -0.000016499 0.000033165 5 6 0.000039187 0.000025351 -0.000129234 6 6 0.000018381 -0.000004936 0.000138639 7 1 0.000007439 -0.000004172 -0.000005216 8 1 0.000003541 -0.000002602 0.000003571 9 1 0.000007252 0.000004245 0.000004367 10 1 0.000013091 -0.000007239 -0.000006223 11 6 0.000005965 0.000004718 -0.000004409 12 6 0.000005552 0.000006105 -0.000007385 13 1 -0.000002231 -0.000000176 0.000000258 14 1 0.000002020 0.000001376 -0.000000825 15 1 0.000000374 0.000002235 -0.000000929 16 1 -0.000001068 -0.000000676 -0.000000593 17 16 0.000206792 -0.000031608 0.000079675 18 8 -0.000205419 -0.000034679 -0.000078585 19 8 -0.000076874 -0.000001885 0.000070612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206792 RMS 0.000060723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214863 RMS 0.000057105 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06491 0.00171 0.00980 0.01079 0.01346 Eigenvalues --- 0.01691 0.01804 0.01926 0.01992 0.02129 Eigenvalues --- 0.02388 0.02882 0.03938 0.04326 0.04463 Eigenvalues --- 0.04560 0.06645 0.07852 0.08123 0.08539 Eigenvalues --- 0.08595 0.10198 0.10452 0.10685 0.10806 Eigenvalues --- 0.10915 0.13704 0.14534 0.14887 0.15671 Eigenvalues --- 0.17932 0.19385 0.26029 0.26389 0.26848 Eigenvalues --- 0.26901 0.27282 0.27933 0.27998 0.28062 Eigenvalues --- 0.31906 0.36995 0.37437 0.39322 0.45882 Eigenvalues --- 0.50316 0.57763 0.61131 0.72630 0.75601 Eigenvalues --- 0.77249 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.75932 0.21098 -0.19756 0.18910 -0.17278 D10 D3 D21 D32 R2 1 0.17186 -0.16678 -0.16109 0.14304 0.13528 RFO step: Lambda0=5.304073440D-07 Lambda=-2.12449310D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126762 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62155 0.00016 0.00000 -0.00011 -0.00011 2.62144 R2 2.66440 -0.00001 0.00000 0.00025 0.00025 2.66464 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79573 -0.00003 0.00000 -0.00008 -0.00008 2.79565 R5 2.06061 0.00000 0.00000 0.00002 0.00002 2.06063 R6 2.81003 -0.00005 0.00000 -0.00007 -0.00007 2.80996 R7 2.53482 0.00000 0.00000 0.00001 0.00001 2.53483 R8 2.81143 0.00002 0.00000 -0.00010 -0.00010 2.81133 R9 2.53217 0.00000 0.00000 0.00004 0.00004 2.53221 R10 2.63226 0.00008 0.00000 -0.00020 -0.00020 2.63206 R11 2.06310 -0.00001 0.00000 -0.00007 -0.00007 2.06304 R12 3.62230 -0.00011 0.00000 0.00202 0.00202 3.62431 R13 2.04925 0.00001 0.00000 0.00004 0.00004 2.04929 R14 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04386 R15 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R16 2.04096 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78072 0.00014 0.00000 -0.00007 -0.00007 2.78065 R19 2.69533 -0.00003 0.00000 0.00000 0.00000 2.69533 A1 2.08931 0.00002 0.00000 0.00000 0.00000 2.08931 A2 2.10307 0.00000 0.00000 0.00009 0.00009 2.10316 A3 2.08364 -0.00001 0.00000 -0.00013 -0.00013 2.08351 A4 2.08772 0.00001 0.00000 0.00018 0.00018 2.08790 A5 2.10210 -0.00001 0.00000 0.00008 0.00008 2.10218 A6 2.02898 0.00000 0.00000 0.00003 0.00003 2.02902 A7 2.01141 -0.00004 0.00000 0.00000 0.00000 2.01141 A8 2.11891 0.00002 0.00000 -0.00004 -0.00004 2.11887 A9 2.15275 0.00002 0.00000 0.00005 0.00005 2.15279 A10 2.00993 0.00006 0.00000 0.00018 0.00018 2.01011 A11 2.16639 -0.00003 0.00000 -0.00010 -0.00010 2.16629 A12 2.10680 -0.00003 0.00000 -0.00008 -0.00008 2.10672 A13 2.08639 0.00000 0.00000 0.00013 0.00013 2.08653 A14 2.04571 -0.00006 0.00000 0.00002 0.00002 2.04572 A15 1.63309 0.00004 0.00000 -0.00068 -0.00068 1.63241 A16 2.11125 0.00006 0.00000 0.00020 0.00020 2.11144 A17 1.67311 -0.00011 0.00000 0.00009 0.00009 1.67320 A18 1.66886 0.00005 0.00000 -0.00058 -0.00058 1.66828 A19 2.05860 -0.00006 0.00000 0.00009 0.00009 2.05869 A20 2.10190 0.00003 0.00000 -0.00015 -0.00015 2.10174 A21 2.11120 0.00003 0.00000 -0.00003 -0.00003 2.11117 A22 2.15399 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A26 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28111 0.00004 0.00000 -0.00003 -0.00003 2.28108 A29 2.09578 -0.00021 0.00000 0.00027 0.00027 2.09606 D1 0.49231 0.00000 0.00000 -0.00064 -0.00064 0.49166 D2 -3.04107 0.00000 0.00000 0.00021 0.00021 -3.04086 D3 -2.77845 0.00001 0.00000 -0.00097 -0.00097 -2.77943 D4 -0.02865 0.00000 0.00000 -0.00011 -0.00011 -0.02876 D5 0.02246 0.00002 0.00000 0.00013 0.00013 0.02260 D6 3.00339 0.00000 0.00000 -0.00056 -0.00056 3.00283 D7 -2.99141 0.00002 0.00000 0.00044 0.00044 -2.99096 D8 -0.01048 0.00000 0.00000 -0.00025 -0.00025 -0.01073 D9 -0.47739 -0.00002 0.00000 0.00040 0.00040 -0.47700 D10 2.64811 0.00000 0.00000 0.00062 0.00062 2.64873 D11 3.04005 -0.00002 0.00000 -0.00043 -0.00043 3.03962 D12 -0.11763 0.00001 0.00000 -0.00021 -0.00021 -0.11784 D13 -0.01226 0.00003 0.00000 0.00028 0.00028 -0.01198 D14 3.11639 0.00005 0.00000 0.00080 0.00080 3.11719 D15 -3.13742 0.00000 0.00000 0.00005 0.00005 -3.13736 D16 -0.00877 0.00002 0.00000 0.00057 0.00057 -0.00819 D17 0.02003 -0.00002 0.00000 -0.00005 -0.00005 0.01998 D18 -3.13187 -0.00002 0.00000 -0.00007 -0.00007 -3.13194 D19 -3.13898 0.00001 0.00000 0.00019 0.00019 -3.13879 D20 -0.00769 0.00001 0.00000 0.00017 0.00017 -0.00752 D21 0.51212 0.00000 0.00000 -0.00081 -0.00081 0.51132 D22 -2.92590 0.00003 0.00000 0.00048 0.00048 -2.92542 D23 -1.21225 0.00010 0.00000 -0.00053 -0.00053 -1.21278 D24 -2.61701 -0.00002 0.00000 -0.00130 -0.00130 -2.61831 D25 0.22815 0.00001 0.00000 -0.00001 -0.00001 0.22814 D26 1.94180 0.00008 0.00000 -0.00103 -0.00103 1.94078 D27 -0.00593 -0.00001 0.00000 -0.00023 -0.00023 -0.00616 D28 3.13352 -0.00001 0.00000 -0.00018 -0.00018 3.13334 D29 3.12204 0.00001 0.00000 0.00032 0.00032 3.12236 D30 -0.02169 0.00001 0.00000 0.00036 0.00036 -0.02133 D31 -0.53245 0.00000 0.00000 0.00063 0.00063 -0.53182 D32 2.77071 0.00002 0.00000 0.00134 0.00134 2.77205 D33 2.91694 -0.00001 0.00000 -0.00067 -0.00067 2.91627 D34 -0.06309 0.00001 0.00000 0.00003 0.00003 -0.06306 D35 1.16883 -0.00002 0.00000 -0.00009 -0.00009 1.16875 D36 -1.81119 0.00000 0.00000 0.00062 0.00062 -1.81057 D37 0.97378 0.00016 0.00000 0.00327 0.00327 0.97705 D38 -1.12410 0.00016 0.00000 0.00323 0.00323 -1.12087 D39 3.02990 0.00012 0.00000 0.00312 0.00312 3.03302 D40 -1.84546 0.00020 0.00000 0.00258 0.00258 -1.84287 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008526 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-7.970395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119551 -1.315364 1.570891 2 6 0 0.266947 0.059346 1.457769 3 6 0 -0.724272 0.840072 0.685393 4 6 0 -1.413562 0.092984 -0.399878 5 6 0 -0.992287 -1.324998 -0.558257 6 6 0 -0.536620 -2.034138 0.550551 7 1 0 0.609384 -1.859908 2.378701 8 1 0 0.852640 0.614472 2.191156 9 1 0 -1.315056 -1.843580 -1.463092 10 1 0 -0.546554 -3.118470 0.561951 11 6 0 -2.360465 0.617750 -1.189537 12 6 0 -0.980528 2.124702 0.974087 13 1 0 -0.477589 2.667300 1.760924 14 1 0 -1.701518 2.726005 0.441036 15 1 0 -2.712006 1.636791 -1.101503 16 1 0 -2.849911 0.067672 -1.980488 17 16 0 1.628005 0.013273 -0.428354 18 8 0 0.746119 -0.858445 -1.220550 19 8 0 1.984943 1.382818 -0.605261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387209 0.000000 3 C 2.478315 1.479396 0.000000 4 C 2.866673 2.505213 1.486968 0.000000 5 C 2.401989 2.750716 2.511180 1.487693 0.000000 6 C 1.410067 2.418974 2.883483 2.489376 1.392827 7 H 1.090423 2.156134 3.454826 3.953050 3.387802 8 H 2.155554 1.090439 2.192001 3.481534 3.837261 9 H 3.397376 3.828223 3.488123 2.211426 1.091711 10 H 2.170910 3.400410 3.964451 3.462695 2.161038 11 C 4.184181 3.771384 2.498383 1.339987 2.458596 12 C 3.660655 2.460861 1.341374 2.490617 3.774738 13 H 4.031662 2.729040 2.134568 3.488870 4.645638 14 H 4.574442 3.466940 2.138098 2.779002 4.232283 15 H 4.886167 4.232301 2.789058 2.135784 3.467671 16 H 4.831437 4.640741 3.495978 2.135899 2.722689 17 S 2.835083 2.326384 2.730794 3.042744 2.945128 18 O 2.897155 2.871469 2.946120 2.498587 1.917905 19 O 3.936434 2.993189 3.049624 3.640836 4.024721 6 7 8 9 10 6 C 0.000000 7 H 2.164674 0.000000 8 H 3.411269 2.493373 0.000000 9 H 2.167265 4.296872 4.908610 0.000000 10 H 1.084438 2.494143 4.306612 2.513313 0.000000 11 C 3.658801 5.262235 4.664026 2.688095 4.507474 12 C 4.203853 4.514186 2.668811 4.668941 5.277219 13 H 4.855100 4.696677 2.483689 5.607465 5.909097 14 H 4.901830 5.488662 3.747694 4.965496 5.958728 15 H 4.575730 5.947298 4.959177 3.767651 5.483500 16 H 4.021825 5.889381 5.604505 2.505267 4.681981 17 S 3.136200 3.525047 2.797224 3.630454 3.939192 18 O 2.482835 3.738480 3.717602 2.297338 3.155317 19 O 4.401110 4.616434 3.113264 4.694200 5.294568 11 12 13 14 15 11 C 0.000000 12 C 2.975971 0.000000 13 H 4.055995 1.080033 0.000000 14 H 2.745491 1.079600 1.800986 0.000000 15 H 1.081562 2.746661 3.774659 2.141704 0.000000 16 H 1.080622 4.056535 5.136549 3.774826 1.803820 17 S 4.105202 3.637226 4.033649 4.381835 4.682375 18 O 3.439618 4.086184 4.776769 4.647588 4.266029 19 O 4.450762 3.440748 3.648670 4.060651 4.729915 16 17 18 19 16 H 0.000000 17 S 4.739600 0.000000 18 O 3.790334 1.471458 0.000000 19 O 5.195832 1.426307 2.633728 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 0.218868 -1.281830 1.586010 2 6 0 0.269961 0.098387 1.456630 3 6 0 -0.777407 0.799614 0.682089 4 6 0 -1.419460 -0.005909 -0.390280 5 6 0 -0.901816 -1.393049 -0.535605 6 6 0 -0.391737 -2.056065 0.578036 7 1 0 0.749895 -1.781771 2.396621 8 1 0 0.819957 0.701182 2.179956 9 1 0 -1.193042 -1.943162 -1.432486 10 1 0 -0.326414 -3.138278 0.601572 11 6 0 -2.404975 0.442858 -1.179541 12 6 0 -1.120440 2.066665 0.958127 13 1 0 -0.651823 2.651849 1.735577 14 1 0 -1.884424 2.610392 0.423126 15 1 0 -2.825802 1.436057 -1.100568 16 1 0 -2.859637 -0.148899 -1.961110 17 16 0 1.620102 0.124883 -0.437698 18 8 0 0.796239 -0.814913 -1.214372 19 8 0 1.880222 1.513722 -0.632166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952984 1.1017312 0.9365854 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 349.5590976761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000750 -0.000331 -0.000931 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953549557948E-02 A.U. after 13 cycles NFock= 12 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 -0.000005455 -0.000028476 -0.000011423 2 6 0.000001329 -0.000003208 0.000021134 3 6 0.000006215 -0.000000320 -0.000010577 4 6 0.000004676 0.000000812 -0.000012503 5 6 -0.000022220 0.000009580 0.000001473 6 6 0.000020933 -0.000000183 0.000018229 7 1 -0.000001462 -0.000001028 0.000000840 8 1 -0.000000700 0.000001859 0.000000342 9 1 -0.000006174 -0.000009237 0.000004669 10 1 -0.000002647 -0.000000010 0.000005316 11 6 -0.000003411 -0.000000621 0.000005316 12 6 0.000002032 0.000000241 -0.000001965 13 1 0.000001076 0.000000155 -0.000000500 14 1 0.000000030 0.000000046 -0.000000149 15 1 0.000000014 -0.000000088 -0.000000020 16 1 0.000000662 0.000000365 -0.000000463 17 16 -0.000043408 0.000025877 0.000059529 18 8 0.000016446 -0.000005841 -0.000054055 19 8 0.000032065 0.000010076 -0.000025194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059529 RMS 0.000015919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074361 RMS 0.000013623 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05997 0.00196 0.00893 0.01055 0.01272 Eigenvalues --- 0.01686 0.01812 0.01924 0.01989 0.02122 Eigenvalues --- 0.02457 0.02884 0.04029 0.04416 0.04553 Eigenvalues --- 0.05150 0.06663 0.07849 0.08397 0.08544 Eigenvalues --- 0.08595 0.10209 0.10453 0.10686 0.10806 Eigenvalues --- 0.10917 0.13710 0.14568 0.14887 0.15680 Eigenvalues --- 0.17939 0.20017 0.26031 0.26401 0.26848 Eigenvalues --- 0.26901 0.27281 0.27933 0.28009 0.28065 Eigenvalues --- 0.32293 0.37026 0.37435 0.39346 0.45880 Eigenvalues --- 0.50317 0.57814 0.61240 0.72575 0.75599 Eigenvalues --- 0.77243 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D10 1 0.76678 0.20859 -0.19560 0.18514 0.16948 R18 D3 D21 D32 R2 1 -0.16509 -0.16321 -0.15769 0.13737 0.13075 RFO step: Lambda0=3.791408097D-09 Lambda=-1.79411419D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058025 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62144 0.00001 0.00000 0.00008 0.00008 2.62152 R2 2.66464 -0.00002 0.00000 -0.00012 -0.00012 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79565 0.00002 0.00000 0.00004 0.00004 2.79570 R5 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R6 2.80996 0.00001 0.00000 0.00002 0.00002 2.80998 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R8 2.81133 -0.00001 0.00000 0.00000 0.00000 2.81134 R9 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R10 2.63206 0.00003 0.00000 0.00009 0.00009 2.63215 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62431 0.00002 0.00000 -0.00045 -0.00045 3.62386 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78065 0.00003 0.00000 0.00012 0.00012 2.78077 R19 2.69533 0.00002 0.00000 0.00001 0.00001 2.69534 A1 2.08931 -0.00001 0.00000 -0.00003 -0.00003 2.08928 A2 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A3 2.08351 0.00000 0.00000 0.00005 0.00005 2.08356 A4 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A5 2.10218 0.00000 0.00000 -0.00003 -0.00003 2.10215 A6 2.02902 0.00000 0.00000 -0.00002 -0.00002 2.02900 A7 2.01141 0.00001 0.00000 0.00000 0.00000 2.01141 A8 2.11887 -0.00001 0.00000 0.00001 0.00001 2.11888 A9 2.15279 0.00000 0.00000 -0.00001 -0.00001 2.15278 A10 2.01011 -0.00001 0.00000 -0.00006 -0.00006 2.01005 A11 2.16629 0.00000 0.00000 0.00002 0.00002 2.16631 A12 2.10672 0.00001 0.00000 0.00004 0.00004 2.10676 A13 2.08653 0.00000 0.00000 -0.00011 -0.00011 2.08642 A14 2.04572 0.00001 0.00000 0.00010 0.00010 2.04582 A15 1.63241 -0.00003 0.00000 -0.00005 -0.00005 1.63235 A16 2.11144 -0.00002 0.00000 -0.00009 -0.00009 2.11135 A17 1.67320 0.00002 0.00000 0.00036 0.00036 1.67356 A18 1.66828 0.00001 0.00000 0.00000 0.00000 1.66828 A19 2.05869 0.00001 0.00000 0.00001 0.00001 2.05870 A20 2.10174 -0.00001 0.00000 0.00002 0.00002 2.10176 A21 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 -0.00001 0.00000 0.00000 0.00000 2.28108 A29 2.09606 -0.00003 0.00000 -0.00018 -0.00018 2.09588 D1 0.49166 0.00000 0.00000 0.00012 0.00012 0.49178 D2 -3.04086 0.00000 0.00000 -0.00001 -0.00001 -3.04087 D3 -2.77943 -0.00001 0.00000 0.00012 0.00012 -2.77931 D4 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02878 D5 0.02260 -0.00001 0.00000 -0.00016 -0.00016 0.02244 D6 3.00283 -0.00001 0.00000 -0.00007 -0.00007 3.00276 D7 -2.99096 -0.00001 0.00000 -0.00015 -0.00015 -2.99111 D8 -0.01073 0.00000 0.00000 -0.00006 -0.00006 -0.01079 D9 -0.47700 0.00001 0.00000 0.00033 0.00033 -0.47666 D10 2.64873 0.00000 0.00000 0.00037 0.00037 2.64911 D11 3.03962 0.00000 0.00000 0.00046 0.00046 3.04008 D12 -0.11784 0.00000 0.00000 0.00050 0.00050 -0.11734 D13 -0.01198 -0.00001 0.00000 -0.00069 -0.00069 -0.01267 D14 3.11719 -0.00001 0.00000 -0.00082 -0.00082 3.11637 D15 -3.13736 0.00000 0.00000 -0.00074 -0.00074 -3.13810 D16 -0.00819 -0.00001 0.00000 -0.00086 -0.00086 -0.00906 D17 0.01998 0.00000 0.00000 -0.00005 -0.00005 0.01993 D18 -3.13194 0.00000 0.00000 -0.00005 -0.00005 -3.13199 D19 -3.13879 0.00000 0.00000 0.00000 0.00000 -3.13879 D20 -0.00752 0.00000 0.00000 -0.00001 -0.00001 -0.00753 D21 0.51132 0.00000 0.00000 0.00067 0.00067 0.51199 D22 -2.92542 0.00000 0.00000 0.00032 0.00032 -2.92509 D23 -1.21278 -0.00001 0.00000 0.00031 0.00031 -1.21247 D24 -2.61831 0.00000 0.00000 0.00079 0.00079 -2.61752 D25 0.22814 0.00000 0.00000 0.00044 0.00044 0.22858 D26 1.94078 -0.00001 0.00000 0.00043 0.00043 1.94120 D27 -0.00616 0.00000 0.00000 0.00001 0.00001 -0.00615 D28 3.13334 0.00000 0.00000 0.00001 0.00001 3.13335 D29 3.12236 0.00000 0.00000 -0.00012 -0.00012 3.12223 D30 -0.02133 0.00000 0.00000 -0.00012 -0.00012 -0.02145 D31 -0.53182 0.00000 0.00000 -0.00025 -0.00025 -0.53207 D32 2.77205 0.00000 0.00000 -0.00034 -0.00034 2.77171 D33 2.91627 0.00000 0.00000 0.00009 0.00009 2.91635 D34 -0.06306 0.00000 0.00000 0.00000 0.00000 -0.06306 D35 1.16875 -0.00002 0.00000 -0.00012 -0.00012 1.16863 D36 -1.81057 -0.00002 0.00000 -0.00021 -0.00021 -1.81078 D37 0.97705 -0.00003 0.00000 0.00039 0.00039 0.97744 D38 -1.12087 -0.00003 0.00000 0.00046 0.00046 -1.12041 D39 3.03302 -0.00002 0.00000 0.00048 0.00048 3.03350 D40 -1.84287 -0.00007 0.00000 -0.00215 -0.00215 -1.84502 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002257 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-8.780997D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119285 -1.315514 1.570922 2 6 0 0.266802 0.059229 1.457862 3 6 0 -0.724200 0.840055 0.685266 4 6 0 -1.413619 0.092921 -0.399905 5 6 0 -0.991967 -1.324924 -0.558526 6 6 0 -0.536549 -2.034176 0.550371 7 1 0 0.608819 -1.860074 2.378903 8 1 0 0.852268 0.614291 2.191479 9 1 0 -1.314524 -1.843520 -1.463431 10 1 0 -0.546517 -3.118510 0.561678 11 6 0 -2.360987 0.617475 -1.189137 12 6 0 -0.980134 2.124818 0.973654 13 1 0 -0.477115 2.667460 1.760411 14 1 0 -1.700917 2.726198 0.440408 15 1 0 -2.712867 1.636374 -1.100811 16 1 0 -2.850515 0.067350 -1.980005 17 16 0 1.627734 0.013739 -0.427809 18 8 0 0.746084 -0.857757 -1.220625 19 8 0 1.986138 1.382849 -0.605167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478373 1.479418 0.000000 4 C 2.866643 2.505244 1.486979 0.000000 5 C 2.401982 2.750672 2.511146 1.487695 0.000000 6 C 1.410006 2.418937 2.883507 2.489340 1.392873 7 H 1.090423 2.156158 3.454858 3.953001 3.387830 8 H 2.155575 1.090440 2.192008 3.481572 3.837224 9 H 3.397337 3.828184 3.488116 2.211495 1.091713 10 H 2.170866 3.400390 3.964477 3.462628 2.161072 11 C 4.184032 3.771408 2.498400 1.339982 2.458618 12 C 3.660784 2.460887 1.341374 2.490618 3.774710 13 H 4.031834 2.729069 2.134571 3.488876 4.645608 14 H 4.574564 3.466967 2.138099 2.778996 4.232266 15 H 4.885989 4.232330 2.789085 2.135781 3.467687 16 H 4.831264 4.640761 3.495992 2.135893 2.722725 17 S 2.835006 2.325933 2.730079 3.042512 2.944816 18 O 2.897439 2.871387 2.945628 2.498337 1.917666 19 O 3.937216 2.994024 3.050537 3.642032 4.025335 6 7 8 9 10 6 C 0.000000 7 H 2.164650 0.000000 8 H 3.411220 2.493367 0.000000 9 H 2.167255 4.296866 4.908583 0.000000 10 H 1.084439 2.494147 4.306582 2.513265 0.000000 11 C 3.658649 5.262025 4.664074 2.688274 4.507242 12 C 4.203946 4.514295 2.668799 4.668929 5.277331 13 H 4.855214 4.696845 2.483664 5.607437 5.909249 14 H 4.901939 5.488765 3.747687 4.965503 5.958855 15 H 4.575554 5.947029 4.959235 3.767826 5.483234 16 H 4.021648 5.889146 5.604554 2.505502 4.681694 17 S 3.136067 3.525195 2.796906 3.630263 3.939218 18 O 2.483050 3.738995 3.717614 2.297127 3.155697 19 O 4.401736 4.617168 3.114093 4.694725 5.295102 11 12 13 14 15 11 C 0.000000 12 C 2.975988 0.000000 13 H 4.056013 1.080035 0.000000 14 H 2.745510 1.079601 1.800985 0.000000 15 H 1.081562 2.746697 3.774694 2.141755 0.000000 16 H 1.080623 4.056550 5.136565 3.774844 1.803819 17 S 4.105365 3.636169 4.032485 4.380771 4.682594 18 O 3.439650 4.085393 4.775976 4.646674 4.266074 19 O 4.452451 3.441215 3.648808 4.061057 4.731868 16 17 18 19 16 H 0.000000 17 S 4.739926 0.000000 18 O 3.790515 1.471519 0.000000 19 O 5.197492 1.426314 2.633788 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 0.217019 -1.282718 1.585704 2 6 0 0.270183 0.097491 1.456633 3 6 0 -0.776104 0.800473 0.682180 4 6 0 -1.419618 -0.003986 -0.390127 5 6 0 -0.903620 -1.391678 -0.536044 6 6 0 -0.394540 -2.055758 0.577477 7 1 0 0.747172 -1.783603 2.396305 8 1 0 0.820945 0.699286 2.180209 9 1 0 -1.195574 -1.941207 -1.433049 10 1 0 -0.330795 -3.138073 0.600709 11 6 0 -2.405072 0.446101 -1.178704 12 6 0 -1.116966 2.068112 0.958202 13 1 0 -0.647302 2.652529 1.735600 14 1 0 -1.880062 2.613121 0.423236 15 1 0 -2.824789 1.439725 -1.099178 16 1 0 -2.860793 -0.144911 -1.960221 17 16 0 1.619875 0.122985 -0.437475 18 8 0 0.794751 -0.815256 -1.214806 19 8 0 1.883437 1.511148 -0.632186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954536 1.1016531 0.9365065 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 349.5568597392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000056 0.000708 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540566110E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 -0.000003782 -0.000032354 -0.000010311 2 6 0.000008334 0.000029475 -0.000011352 3 6 -0.000006608 -0.000001199 0.000002737 4 6 -0.000002305 0.000006229 -0.000002855 5 6 0.000003683 0.000017584 -0.000025313 6 6 0.000028576 -0.000008479 0.000022511 7 1 -0.000002645 0.000000164 0.000001743 8 1 -0.000002134 0.000000098 0.000004044 9 1 -0.000008756 -0.000001841 0.000001099 10 1 -0.000003800 -0.000000518 0.000003073 11 6 -0.000001346 -0.000000218 0.000002785 12 6 0.000002230 0.000000554 -0.000002219 13 1 -0.000000155 0.000000006 0.000000181 14 1 0.000000420 0.000000320 -0.000000486 15 1 0.000000279 0.000000179 -0.000000424 16 1 0.000000104 0.000000015 -0.000000064 17 16 0.000020041 0.000015328 0.000024389 18 8 -0.000028330 -0.000026725 -0.000013562 19 8 -0.000003807 0.000001383 0.000004026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032354 RMS 0.000011713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037695 RMS 0.000008422 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05799 0.00055 0.01043 0.01140 0.01224 Eigenvalues --- 0.01683 0.01815 0.01923 0.01996 0.02109 Eigenvalues --- 0.02488 0.02890 0.04022 0.04413 0.04551 Eigenvalues --- 0.05194 0.06659 0.07843 0.08408 0.08544 Eigenvalues --- 0.08595 0.10209 0.10453 0.10686 0.10807 Eigenvalues --- 0.10917 0.13708 0.14592 0.14886 0.15686 Eigenvalues --- 0.17939 0.20227 0.26032 0.26400 0.26848 Eigenvalues --- 0.26901 0.27279 0.27933 0.28013 0.28068 Eigenvalues --- 0.32147 0.37046 0.37419 0.39358 0.45860 Eigenvalues --- 0.50312 0.57819 0.61316 0.72541 0.75598 Eigenvalues --- 0.77239 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D21 1 0.77674 -0.19707 0.19192 0.19150 -0.18117 R18 D3 D10 D24 D32 1 -0.17024 -0.15864 0.14704 -0.14416 0.13640 RFO step: Lambda0=1.756855099D-08 Lambda=-6.45749560D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194834 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00003 0.00000 0.00002 0.00002 2.62154 R2 2.66453 -0.00001 0.00000 0.00001 0.00001 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79570 0.00000 0.00000 -0.00003 -0.00003 2.79567 R5 2.06063 0.00000 0.00000 0.00002 0.00002 2.06065 R6 2.80998 0.00000 0.00000 -0.00004 -0.00004 2.80995 R7 2.53483 0.00000 0.00000 0.00002 0.00002 2.53485 R8 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63215 0.00002 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62386 -0.00002 0.00000 0.00039 0.00039 3.62426 R13 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04928 R14 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00001 0.00001 2.04098 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78077 0.00003 0.00000 0.00004 0.00004 2.78081 R19 2.69534 0.00000 0.00000 -0.00003 -0.00003 2.69532 A1 2.08928 0.00000 0.00000 0.00011 0.00011 2.08939 A2 2.10314 0.00000 0.00000 -0.00006 -0.00006 2.10308 A3 2.08356 0.00000 0.00000 -0.00002 -0.00002 2.08354 A4 2.08790 0.00000 0.00000 0.00033 0.00033 2.08823 A5 2.10215 0.00000 0.00000 -0.00011 -0.00011 2.10204 A6 2.02900 0.00000 0.00000 -0.00005 -0.00005 2.02895 A7 2.01141 0.00000 0.00000 0.00003 0.00003 2.01144 A8 2.11888 0.00000 0.00000 0.00002 0.00002 2.11889 A9 2.15278 0.00000 0.00000 -0.00004 -0.00004 2.15274 A10 2.01005 0.00000 0.00000 0.00007 0.00007 2.01012 A11 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A12 2.10676 0.00000 0.00000 -0.00006 -0.00006 2.10670 A13 2.08642 0.00000 0.00000 -0.00005 -0.00005 2.08637 A14 2.04582 -0.00001 0.00000 -0.00009 -0.00009 2.04573 A15 1.63235 0.00000 0.00000 0.00047 0.00047 1.63282 A16 2.11135 0.00000 0.00000 0.00008 0.00008 2.11143 A17 1.67356 -0.00002 0.00000 -0.00048 -0.00048 1.67307 A18 1.66828 0.00001 0.00000 0.00026 0.00026 1.66854 A19 2.05870 -0.00001 0.00000 -0.00001 -0.00001 2.05869 A20 2.10176 0.00000 0.00000 0.00002 0.00002 2.10178 A21 2.11116 0.00000 0.00000 0.00006 0.00006 2.11122 A22 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A23 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A24 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97356 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.28108 0.00000 0.00000 0.00011 0.00011 2.28119 A29 2.09588 -0.00004 0.00000 0.00010 0.00010 2.09598 D1 0.49178 0.00000 0.00000 -0.00070 -0.00070 0.49108 D2 -3.04087 0.00000 0.00000 -0.00022 -0.00022 -3.04109 D3 -2.77931 0.00000 0.00000 -0.00043 -0.00043 -2.77973 D4 -0.02878 0.00000 0.00000 0.00005 0.00005 -0.02872 D5 0.02244 0.00000 0.00000 -0.00061 -0.00061 0.02183 D6 3.00276 0.00000 0.00000 -0.00008 -0.00008 3.00269 D7 -2.99111 0.00000 0.00000 -0.00087 -0.00087 -2.99199 D8 -0.01079 0.00000 0.00000 -0.00034 -0.00034 -0.01113 D9 -0.47666 0.00000 0.00000 0.00227 0.00227 -0.47440 D10 2.64911 0.00000 0.00000 0.00271 0.00271 2.65181 D11 3.04008 0.00000 0.00000 0.00183 0.00183 3.04190 D12 -0.11734 0.00000 0.00000 0.00227 0.00227 -0.11507 D13 -0.01267 0.00000 0.00000 -0.00239 -0.00239 -0.01506 D14 3.11637 0.00000 0.00000 -0.00297 -0.00297 3.11340 D15 -3.13810 0.00000 0.00000 -0.00284 -0.00284 -3.14094 D16 -0.00906 0.00000 0.00000 -0.00342 -0.00342 -0.01247 D17 0.01993 0.00000 0.00000 -0.00036 -0.00036 0.01957 D18 -3.13199 0.00000 0.00000 -0.00043 -0.00043 -3.13242 D19 -3.13879 0.00000 0.00000 0.00011 0.00011 -3.13868 D20 -0.00753 0.00000 0.00000 0.00005 0.00005 -0.00748 D21 0.51199 0.00000 0.00000 0.00120 0.00120 0.51320 D22 -2.92509 0.00000 0.00000 0.00097 0.00097 -2.92412 D23 -1.21247 0.00002 0.00000 0.00150 0.00150 -1.21097 D24 -2.61752 0.00000 0.00000 0.00176 0.00176 -2.61576 D25 0.22858 0.00000 0.00000 0.00153 0.00153 0.23011 D26 1.94120 0.00002 0.00000 0.00206 0.00206 1.94326 D27 -0.00615 0.00000 0.00000 0.00012 0.00012 -0.00603 D28 3.13335 0.00000 0.00000 0.00010 0.00010 3.13345 D29 3.12223 0.00000 0.00000 -0.00048 -0.00048 3.12175 D30 -0.02145 0.00000 0.00000 -0.00051 -0.00051 -0.02196 D31 -0.53207 0.00000 0.00000 0.00041 0.00041 -0.53166 D32 2.77171 0.00000 0.00000 -0.00012 -0.00012 2.77158 D33 2.91635 0.00000 0.00000 0.00068 0.00068 2.91703 D34 -0.06306 0.00000 0.00000 0.00015 0.00015 -0.06291 D35 1.16863 0.00000 0.00000 0.00066 0.00066 1.16929 D36 -1.81078 -0.00001 0.00000 0.00013 0.00013 -1.81066 D37 0.97744 0.00001 0.00000 0.00015 0.00015 0.97758 D38 -1.12041 0.00001 0.00000 0.00019 0.00019 -1.12022 D39 3.03350 0.00000 0.00000 0.00015 0.00015 3.03365 D40 -1.84502 0.00001 0.00000 0.00003 0.00003 -1.84500 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005480 0.001800 NO RMS Displacement 0.001948 0.001200 NO Predicted change in Energy=-2.350370D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118795 -1.315880 1.570685 2 6 0 0.265851 0.058992 1.458486 3 6 0 -0.724121 0.840128 0.684911 4 6 0 -1.413963 0.092784 -0.399821 5 6 0 -0.991489 -1.324721 -0.559270 6 6 0 -0.535942 -2.034384 0.549308 7 1 0 0.607738 -1.860599 2.378919 8 1 0 0.850386 0.613816 2.193038 9 1 0 -1.313787 -1.842888 -1.464513 10 1 0 -0.545380 -3.118722 0.560067 11 6 0 -2.362867 0.616686 -1.187638 12 6 0 -0.978516 2.125549 0.971768 13 1 0 -0.475135 2.668415 1.758145 14 1 0 -1.698249 2.727291 0.437507 15 1 0 -2.715724 1.635166 -1.098419 16 1 0 -2.852779 0.066411 -1.978161 17 16 0 1.628401 0.013999 -0.426522 18 8 0 0.747049 -0.856973 -1.220282 19 8 0 1.986952 1.383213 -0.602671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387260 0.000000 3 C 2.478603 1.479403 0.000000 4 C 2.866457 2.505238 1.486959 0.000000 5 C 2.401982 2.750800 2.511183 1.487692 0.000000 6 C 1.410014 2.419029 2.883854 2.489299 1.392871 7 H 1.090424 2.156134 3.455059 3.952768 3.387867 8 H 2.155523 1.090449 2.191970 3.481618 3.837399 9 H 3.397419 3.828358 3.488023 2.211432 1.091714 10 H 2.170879 3.400459 3.964849 3.462599 2.161104 11 C 4.183516 3.771359 2.498371 1.339981 2.458573 12 C 3.661452 2.460894 1.341384 2.490583 3.774733 13 H 4.032680 2.729092 2.134586 3.488852 4.645661 14 H 4.575256 3.466972 2.138111 2.778950 4.232242 15 H 4.885416 4.232242 2.789057 2.135782 3.467650 16 H 4.830661 4.640738 3.495966 2.135895 2.722664 17 S 2.834842 2.326332 2.729859 3.043501 2.945101 18 O 2.897377 2.871644 2.945209 2.499033 1.917874 19 O 3.936825 2.994013 3.050037 3.643155 4.025655 6 7 8 9 10 6 C 0.000000 7 H 2.164644 0.000000 8 H 3.411264 2.493223 0.000000 9 H 2.167300 4.297038 4.908841 0.000000 10 H 1.084433 2.494149 4.306577 2.513389 0.000000 11 C 3.658252 5.261346 4.664116 2.688258 4.506773 12 C 4.204686 4.515047 2.668655 4.668658 5.278209 13 H 4.856058 4.697866 2.483448 5.607202 5.910269 14 H 4.902754 5.489570 3.747559 4.965080 5.959865 15 H 4.575155 5.946230 4.959232 3.767799 5.482739 16 H 4.021091 5.888352 5.604640 2.505544 4.681000 17 S 3.135682 3.525105 2.797711 3.630692 3.938607 18 O 2.482702 3.739106 3.718152 2.297547 3.155237 19 O 4.401365 4.616754 3.114441 4.695250 5.294534 11 12 13 14 15 11 C 0.000000 12 C 2.975926 0.000000 13 H 4.055954 1.080039 0.000000 14 H 2.745445 1.079603 1.800987 0.000000 15 H 1.081559 2.746642 3.774626 2.141743 0.000000 16 H 1.080621 4.056476 5.136497 3.774742 1.803808 17 S 4.107646 3.634539 4.030330 4.378938 4.685195 18 O 3.441557 4.083883 4.774214 4.644857 4.268068 19 O 4.455410 3.438593 3.645143 4.058229 4.735442 16 17 18 19 16 H 0.000000 17 S 4.742500 0.000000 18 O 3.792860 1.471540 0.000000 19 O 5.200860 1.426300 2.633863 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 0.215762 -1.282830 1.585555 2 6 0 0.270535 0.097342 1.456649 3 6 0 -0.774341 0.801984 0.681829 4 6 0 -1.420511 -0.002186 -0.389068 5 6 0 -0.906055 -1.390379 -0.535642 6 6 0 -0.396860 -2.055151 0.577411 7 1 0 0.745282 -1.784370 2.396166 8 1 0 0.822003 0.698313 2.180386 9 1 0 -1.199470 -1.939424 -1.432467 10 1 0 -0.334286 -3.137530 0.600541 11 6 0 -2.407448 0.448358 -1.175525 12 6 0 -1.111459 2.071033 0.956016 13 1 0 -0.639817 2.655310 1.732326 14 1 0 -1.873160 2.617419 0.420463 15 1 0 -2.826459 1.442211 -1.095179 16 1 0 -2.865189 -0.142469 -1.956000 17 16 0 1.620125 0.120419 -0.438053 18 8 0 0.793063 -0.816346 -1.215144 19 8 0 1.885859 1.508197 -0.632449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959003 1.1016168 0.9361169 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 349.5533778754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 -0.000313 0.000769 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953548743303E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.000001956 0.000031630 0.000018321 2 6 -0.000010836 -0.000032010 0.000001644 3 6 0.000014669 -0.000011846 0.000004860 4 6 -0.000000620 -0.000002919 0.000000682 5 6 0.000003873 -0.000012916 0.000013963 6 6 -0.000038458 0.000010570 0.000001998 7 1 0.000006847 -0.000000586 -0.000003862 8 1 0.000006631 -0.000000560 -0.000011035 9 1 0.000012221 -0.000002520 -0.000000016 10 1 0.000005025 -0.000000089 -0.000003964 11 6 0.000007360 0.000001889 -0.000010188 12 6 -0.000006953 -0.000000299 0.000007862 13 1 0.000000534 -0.000000041 -0.000000605 14 1 -0.000000484 -0.000000391 0.000000788 15 1 -0.000000168 -0.000000084 0.000000354 16 1 -0.000000449 0.000000025 0.000000370 17 16 -0.000023356 -0.000012381 -0.000012035 18 8 0.000019799 0.000030088 -0.000002372 19 8 0.000006321 0.000002441 -0.000006766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038458 RMS 0.000011684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035595 RMS 0.000009619 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06390 0.00213 0.01052 0.01128 0.01240 Eigenvalues --- 0.01681 0.01826 0.01921 0.01992 0.02107 Eigenvalues --- 0.02494 0.02894 0.04050 0.04412 0.04553 Eigenvalues --- 0.05213 0.06676 0.07848 0.08407 0.08544 Eigenvalues --- 0.08595 0.10211 0.10454 0.10687 0.10808 Eigenvalues --- 0.10918 0.13707 0.14623 0.14888 0.15692 Eigenvalues --- 0.17940 0.20430 0.26034 0.26402 0.26848 Eigenvalues --- 0.26901 0.27279 0.27933 0.28016 0.28072 Eigenvalues --- 0.32402 0.37067 0.37415 0.39384 0.45866 Eigenvalues --- 0.50318 0.57847 0.61384 0.72552 0.75598 Eigenvalues --- 0.77241 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.77482 0.19826 -0.19437 0.18516 -0.18096 D21 D3 D10 R2 D32 1 -0.16627 -0.15765 0.15487 0.14077 0.13219 RFO step: Lambda0=7.993309681D-09 Lambda=-1.80122527D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166339 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62154 -0.00004 0.00000 -0.00002 -0.00002 2.62152 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 -0.00001 0.00000 0.00001 0.00001 2.79568 R5 2.06065 0.00000 0.00000 -0.00001 -0.00001 2.06064 R6 2.80995 0.00001 0.00000 0.00003 0.00003 2.80997 R7 2.53485 0.00000 0.00000 -0.00001 -0.00001 2.53484 R8 2.81133 -0.00001 0.00000 -0.00001 -0.00001 2.81133 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 -0.00001 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62426 0.00001 0.00000 -0.00005 -0.00005 3.62421 R13 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04098 0.00000 0.00000 -0.00001 -0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78081 -0.00003 0.00000 -0.00002 -0.00002 2.78078 R19 2.69532 0.00000 0.00000 0.00002 0.00002 2.69534 A1 2.08939 -0.00001 0.00000 -0.00009 -0.00009 2.08930 A2 2.10308 0.00000 0.00000 0.00005 0.00005 2.10313 A3 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A4 2.08823 0.00000 0.00000 -0.00025 -0.00025 2.08798 A5 2.10204 0.00000 0.00000 0.00009 0.00009 2.10212 A6 2.02895 0.00000 0.00000 0.00004 0.00004 2.02899 A7 2.01144 0.00001 0.00000 -0.00001 -0.00001 2.01143 A8 2.11889 -0.00001 0.00000 -0.00003 -0.00003 2.11887 A9 2.15274 0.00000 0.00000 0.00003 0.00003 2.15277 A10 2.01012 -0.00001 0.00000 -0.00005 -0.00005 2.01007 A11 2.16629 0.00001 0.00000 0.00001 0.00001 2.16630 A12 2.10670 0.00000 0.00000 0.00005 0.00005 2.10675 A13 2.08637 -0.00001 0.00000 0.00009 0.00009 2.08646 A14 2.04573 0.00001 0.00000 0.00007 0.00007 2.04580 A15 1.63282 -0.00002 0.00000 -0.00044 -0.00044 1.63237 A16 2.11143 -0.00001 0.00000 -0.00008 -0.00008 2.11135 A17 1.67307 0.00004 0.00000 0.00033 0.00033 1.67340 A18 1.66854 -0.00001 0.00000 -0.00015 -0.00015 1.66839 A19 2.05869 0.00001 0.00000 0.00003 0.00003 2.05872 A20 2.10178 0.00000 0.00000 -0.00002 -0.00002 2.10176 A21 2.11122 -0.00001 0.00000 -0.00005 -0.00005 2.11117 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28119 -0.00001 0.00000 -0.00010 -0.00010 2.28109 A29 2.09598 0.00002 0.00000 -0.00013 -0.00013 2.09585 D1 0.49108 0.00001 0.00000 0.00048 0.00048 0.49157 D2 -3.04109 0.00001 0.00000 0.00014 0.00014 -3.04095 D3 -2.77973 0.00000 0.00000 0.00029 0.00029 -2.77944 D4 -0.02872 0.00000 0.00000 -0.00005 -0.00005 -0.02877 D5 0.02183 0.00000 0.00000 0.00050 0.00050 0.02233 D6 3.00269 -0.00001 0.00000 0.00013 0.00013 3.00282 D7 -2.99199 0.00001 0.00000 0.00069 0.00069 -2.99130 D8 -0.01113 0.00000 0.00000 0.00032 0.00032 -0.01081 D9 -0.47440 -0.00001 0.00000 -0.00184 -0.00184 -0.47624 D10 2.65181 -0.00001 0.00000 -0.00217 -0.00217 2.64965 D11 3.04190 -0.00001 0.00000 -0.00153 -0.00153 3.04037 D12 -0.11507 -0.00001 0.00000 -0.00186 -0.00186 -0.11693 D13 -0.01506 0.00000 0.00000 0.00208 0.00208 -0.01298 D14 3.11340 0.00000 0.00000 0.00257 0.00257 3.11598 D15 -3.14094 0.00000 0.00000 0.00242 0.00242 -3.13852 D16 -0.01247 0.00000 0.00000 0.00291 0.00291 -0.00957 D17 0.01957 0.00000 0.00000 0.00028 0.00028 0.01985 D18 -3.13242 0.00000 0.00000 0.00034 0.00034 -3.13208 D19 -3.13868 0.00000 0.00000 -0.00007 -0.00007 -3.13875 D20 -0.00748 0.00000 0.00000 -0.00002 -0.00002 -0.00750 D21 0.51320 0.00000 0.00000 -0.00120 -0.00120 0.51200 D22 -2.92412 0.00000 0.00000 -0.00094 -0.00094 -2.92506 D23 -1.21097 -0.00002 0.00000 -0.00133 -0.00133 -1.21231 D24 -2.61576 0.00000 0.00000 -0.00167 -0.00167 -2.61743 D25 0.23011 0.00000 0.00000 -0.00141 -0.00141 0.22869 D26 1.94326 -0.00003 0.00000 -0.00180 -0.00180 1.94145 D27 -0.00603 0.00000 0.00000 -0.00010 -0.00010 -0.00612 D28 3.13345 0.00000 0.00000 -0.00009 -0.00009 3.13336 D29 3.12175 0.00000 0.00000 0.00042 0.00042 3.12217 D30 -0.02196 0.00000 0.00000 0.00043 0.00043 -0.02153 D31 -0.53166 -0.00001 0.00000 -0.00019 -0.00019 -0.53184 D32 2.77158 0.00000 0.00000 0.00018 0.00018 2.77176 D33 2.91703 -0.00001 0.00000 -0.00048 -0.00048 2.91655 D34 -0.06291 0.00000 0.00000 -0.00011 -0.00011 -0.06303 D35 1.16929 -0.00001 0.00000 -0.00050 -0.00050 1.16879 D36 -1.81066 0.00000 0.00000 -0.00013 -0.00013 -1.81079 D37 0.97758 -0.00001 0.00000 -0.00011 -0.00011 0.97748 D38 -1.12022 -0.00001 0.00000 -0.00017 -0.00017 -1.12039 D39 3.03365 -0.00001 0.00000 -0.00012 -0.00012 3.03353 D40 -1.84500 -0.00002 0.00000 0.00007 0.00007 -1.84493 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004740 0.001800 NO RMS Displacement 0.001663 0.001200 NO Predicted change in Energy=-8.606448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119268 -1.315585 1.570875 2 6 0 0.266619 0.059190 1.457997 3 6 0 -0.724217 0.840048 0.685236 4 6 0 -1.413691 0.092891 -0.399879 5 6 0 -0.991982 -1.324921 -0.558593 6 6 0 -0.536411 -2.034227 0.550201 7 1 0 0.608761 -1.860169 2.378864 8 1 0 0.851917 0.614222 2.191775 9 1 0 -1.314595 -1.843469 -1.463505 10 1 0 -0.546276 -3.118564 0.561424 11 6 0 -2.361240 0.617381 -1.188939 12 6 0 -0.979884 2.124927 0.973356 13 1 0 -0.476806 2.667608 1.760049 14 1 0 -1.700483 2.726371 0.439931 15 1 0 -2.713216 1.636237 -1.100512 16 1 0 -2.850822 0.067246 -1.979765 17 16 0 1.627848 0.013784 -0.427631 18 8 0 0.746263 -0.857633 -1.220622 19 8 0 1.986168 1.382947 -0.604723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478422 1.479410 0.000000 4 C 2.866642 2.505250 1.486974 0.000000 5 C 2.401998 2.750722 2.511154 1.487689 0.000000 6 C 1.410012 2.418956 2.883567 2.489358 1.392869 7 H 1.090423 2.156154 3.454907 3.952995 3.387849 8 H 2.155562 1.090442 2.191998 3.481585 3.837286 9 H 3.397364 3.828253 3.488108 2.211473 1.091713 10 H 2.170868 3.400406 3.964542 3.462651 2.161075 11 C 4.183999 3.771404 2.498390 1.339983 2.458606 12 C 3.660914 2.460877 1.341378 2.490609 3.774714 13 H 4.031987 2.729058 2.134576 3.488870 4.645621 14 H 4.574706 3.466958 2.138103 2.778984 4.232256 15 H 4.885952 4.232311 2.789073 2.135783 3.467677 16 H 4.831221 4.640766 3.495983 2.135894 2.722709 17 S 2.834971 2.326069 2.730090 3.042694 2.944960 18 O 2.897464 2.871519 2.945628 2.498503 1.917847 19 O 3.937084 2.993993 3.050398 3.642150 4.025427 6 7 8 9 10 6 C 0.000000 7 H 2.164653 0.000000 8 H 3.411232 2.493339 0.000000 9 H 2.167250 4.296903 4.908675 0.000000 10 H 1.084439 2.494144 4.306585 2.513269 0.000000 11 C 3.658639 5.261975 4.664077 2.688240 4.507233 12 C 4.204080 4.514448 2.668758 4.668885 5.277490 13 H 4.855362 4.697037 2.483603 5.607407 5.909425 14 H 4.902094 5.488936 3.747649 4.965422 5.959045 15 H 4.575549 5.946970 4.959218 3.767793 5.483229 16 H 4.021619 5.889082 5.604570 2.505464 4.681662 17 S 3.136004 3.525146 2.797121 3.630481 3.939117 18 O 2.483031 3.739022 3.717792 2.297390 3.155654 19 O 4.401629 4.617018 3.114140 4.694924 5.294977 11 12 13 14 15 11 C 0.000000 12 C 2.975963 0.000000 13 H 4.055990 1.080035 0.000000 14 H 2.745479 1.079602 1.800986 0.000000 15 H 1.081561 2.746668 3.774661 2.141725 0.000000 16 H 1.080623 4.056524 5.136540 3.774806 1.803817 17 S 4.105696 3.635926 4.032158 4.380477 4.682943 18 O 3.439949 4.085191 4.775733 4.646406 4.266358 19 O 4.452792 3.440689 3.648115 4.060479 4.732248 16 17 18 19 16 H 0.000000 17 S 4.740302 0.000000 18 O 3.790874 1.471527 0.000000 19 O 5.197912 1.426312 2.633799 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 0.216969 -1.282745 1.585659 2 6 0 0.270227 0.097468 1.456669 3 6 0 -0.775877 0.800650 0.682166 4 6 0 -1.419776 -0.003776 -0.389928 5 6 0 -0.904027 -1.391546 -0.535927 6 6 0 -0.394751 -2.055701 0.577456 7 1 0 0.747109 -1.783710 2.396219 8 1 0 0.821060 0.699160 2.180281 9 1 0 -1.196293 -1.941033 -1.432856 10 1 0 -0.331120 -3.138023 0.600666 11 6 0 -2.405436 0.446385 -1.178207 12 6 0 -1.116182 2.068508 0.957886 13 1 0 -0.646220 2.652924 1.735107 14 1 0 -1.879073 2.613710 0.422824 15 1 0 -2.825033 1.440051 -1.098580 16 1 0 -2.861454 -0.144602 -1.959570 17 16 0 1.619916 0.122664 -0.437612 18 8 0 0.794540 -0.815381 -1.214927 19 8 0 1.883646 1.510811 -0.632192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954975 1.1016512 0.9364460 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 349.5553947879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000256 -0.000675 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540109140E-02 A.U. after 12 cycles NFock= 11 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 -0.000000171 -0.000002732 -0.000001065 2 6 0.000000173 0.000002357 -0.000000233 3 6 -0.000000053 -0.000000027 -0.000000257 4 6 -0.000000068 0.000000906 -0.000000799 5 6 -0.000000554 0.000001397 -0.000001589 6 6 0.000002931 -0.000001061 0.000002473 7 1 -0.000000227 -0.000000016 0.000000104 8 1 0.000000202 0.000000019 -0.000000127 9 1 -0.000000861 -0.000000417 0.000000089 10 1 -0.000000383 -0.000000048 0.000000399 11 6 -0.000000001 -0.000000005 0.000000139 12 6 -0.000000105 -0.000000040 0.000000154 13 1 0.000000014 -0.000000002 -0.000000024 14 1 0.000000022 0.000000013 -0.000000025 15 1 0.000000034 0.000000012 -0.000000043 16 1 0.000000024 0.000000014 -0.000000008 17 16 0.000000981 0.000001154 0.000003561 18 8 -0.000001953 -0.000001846 -0.000002915 19 8 -0.000000006 0.000000321 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006124 RMS 0.000000987 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05950 0.00218 0.01055 0.01185 0.01231 Eigenvalues --- 0.01680 0.01834 0.01921 0.01997 0.02098 Eigenvalues --- 0.02543 0.02903 0.04030 0.04410 0.04550 Eigenvalues --- 0.05188 0.06678 0.07845 0.08407 0.08544 Eigenvalues --- 0.08595 0.10208 0.10454 0.10687 0.10809 Eigenvalues --- 0.10918 0.13706 0.14634 0.14888 0.15699 Eigenvalues --- 0.17940 0.20473 0.26035 0.26403 0.26848 Eigenvalues --- 0.26901 0.27277 0.27933 0.28017 0.28073 Eigenvalues --- 0.32549 0.37096 0.37404 0.39398 0.45857 Eigenvalues --- 0.50316 0.57845 0.61451 0.72511 0.75597 Eigenvalues --- 0.77236 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 R18 1 0.78214 0.19916 -0.19602 0.18737 -0.17430 D21 D3 D10 R2 R10 1 -0.16895 -0.15239 0.15223 0.13711 -0.12830 RFO step: Lambda0=1.068714700D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002126 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 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R2 2.66454 0.00000 0.00000 0.00000 0.00000 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 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62421 0.00000 0.00000 0.00003 0.00003 3.62424 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 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 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08646 0.00000 0.00000 0.00001 0.00001 2.08647 A14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63237 0.00000 0.00000 -0.00001 -0.00001 1.63236 A16 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A17 1.67340 0.00000 0.00000 0.00000 0.00000 1.67340 A18 1.66839 0.00000 0.00000 0.00001 0.00001 1.66840 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28109 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09585 -0.00001 0.00000 -0.00002 -0.00002 2.09583 D1 0.49157 0.00000 0.00000 -0.00001 -0.00001 0.49156 D2 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D3 -2.77944 0.00000 0.00000 0.00000 0.00000 -2.77945 D4 -0.02877 0.00000 0.00000 0.00001 0.00001 -0.02877 D5 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D6 3.00282 0.00000 0.00000 0.00001 0.00001 3.00283 D7 -2.99130 0.00000 0.00000 -0.00001 -0.00001 -2.99131 D8 -0.01081 0.00000 0.00000 0.00001 0.00001 -0.01080 D9 -0.47624 0.00000 0.00000 -0.00001 -0.00001 -0.47625 D10 2.64965 0.00000 0.00000 -0.00001 -0.00001 2.64963 D11 3.04037 0.00000 0.00000 -0.00002 -0.00002 3.04036 D12 -0.11693 0.00000 0.00000 -0.00002 -0.00002 -0.11695 D13 -0.01298 0.00000 0.00000 0.00003 0.00003 -0.01295 D14 3.11598 0.00000 0.00000 0.00003 0.00003 3.11601 D15 -3.13852 0.00000 0.00000 0.00003 0.00003 -3.13849 D16 -0.00957 0.00000 0.00000 0.00004 0.00004 -0.00953 D17 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D18 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D19 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D21 0.51200 0.00000 0.00000 -0.00004 -0.00004 0.51196 D22 -2.92506 0.00000 0.00000 -0.00003 -0.00003 -2.92509 D23 -1.21231 0.00000 0.00000 -0.00002 -0.00002 -1.21233 D24 -2.61743 0.00000 0.00000 -0.00004 -0.00004 -2.61747 D25 0.22869 0.00000 0.00000 -0.00003 -0.00003 0.22866 D26 1.94145 0.00000 0.00000 -0.00003 -0.00003 1.94143 D27 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D28 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D29 3.12217 0.00000 0.00000 0.00001 0.00001 3.12217 D30 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D31 -0.53184 0.00000 0.00000 0.00002 0.00002 -0.53182 D32 2.77176 0.00000 0.00000 0.00001 0.00001 2.77177 D33 2.91655 0.00000 0.00000 0.00001 0.00001 2.91656 D34 -0.06303 0.00000 0.00000 0.00000 0.00000 -0.06303 D35 1.16879 0.00000 0.00000 0.00000 0.00000 1.16880 D36 -1.81079 0.00000 0.00000 -0.00001 -0.00001 -1.81080 D37 0.97748 0.00000 0.00000 0.00002 0.00002 0.97750 D38 -1.12039 0.00000 0.00000 0.00002 0.00002 -1.12038 D39 3.03353 0.00000 0.00000 0.00002 0.00002 3.03355 D40 -1.84493 0.00000 0.00000 -0.00002 -0.00002 -1.84494 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000066 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-9.749248D-11 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(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0806 -DE/DX = 0.0 ! ! R16 R(12,13) 1.08 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6324 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4428 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.2525 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2466 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.4023 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.3446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1686 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1198 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7076 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5452 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2155 -DE/DX = 0.0 ! ! A15 A(4,5,18) 93.5282 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.9715 -DE/DX = 0.0 ! ! A17 A(6,5,18) 95.8788 -DE/DX = 0.0 ! ! A18 A(9,5,18) 95.5918 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9558 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.4217 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.9611 -DE/DX = 0.0 ! ! A22 A(4,11,15) 123.4153 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.5075 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.2968 -DE/DX = 0.0 ! ! A26 A(3,12,14) 123.6917 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6967 -DE/DX = 0.0 ! ! A29 A(5,18,17) 120.0832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1647 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2334 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -159.2504 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.6485 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2796 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 172.049 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.3889 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.6194 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.2865 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 151.8135 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 174.2005 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -6.6995 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7437 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.5324 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.8241 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.5481 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 1.1372 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) -179.4552 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) -179.8373 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) -0.4297 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3354 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -167.5938 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -69.46 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.9675 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 13.1032 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 111.2371 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -0.3508 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 179.5284 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 178.8871 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -1.2337 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4724 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 158.8104 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.1062 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.6111 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 66.9668 -DE/DX = 0.0 ! ! D36 D(18,5,6,10) -103.7504 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 56.0053 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -64.1938 -DE/DX = 0.0 ! ! D39 D(9,5,18,17) 173.8084 -DE/DX = 0.0 ! ! D40 D(19,17,18,5) -105.7065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119268 -1.315585 1.570875 2 6 0 0.266619 0.059190 1.457997 3 6 0 -0.724217 0.840048 0.685236 4 6 0 -1.413691 0.092891 -0.399879 5 6 0 -0.991982 -1.324921 -0.558593 6 6 0 -0.536411 -2.034227 0.550201 7 1 0 0.608761 -1.860169 2.378864 8 1 0 0.851917 0.614222 2.191775 9 1 0 -1.314595 -1.843469 -1.463505 10 1 0 -0.546276 -3.118564 0.561424 11 6 0 -2.361240 0.617381 -1.188939 12 6 0 -0.979884 2.124927 0.973356 13 1 0 -0.476806 2.667608 1.760049 14 1 0 -1.700483 2.726371 0.439931 15 1 0 -2.713216 1.636237 -1.100512 16 1 0 -2.850822 0.067246 -1.979765 17 16 0 1.627848 0.013784 -0.427631 18 8 0 0.746263 -0.857633 -1.220622 19 8 0 1.986168 1.382947 -0.604723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478422 1.479410 0.000000 4 C 2.866642 2.505250 1.486974 0.000000 5 C 2.401998 2.750722 2.511154 1.487689 0.000000 6 C 1.410012 2.418956 2.883567 2.489358 1.392869 7 H 1.090423 2.156154 3.454907 3.952995 3.387849 8 H 2.155562 1.090442 2.191998 3.481585 3.837286 9 H 3.397364 3.828253 3.488108 2.211473 1.091713 10 H 2.170868 3.400406 3.964542 3.462651 2.161075 11 C 4.183999 3.771404 2.498390 1.339983 2.458606 12 C 3.660914 2.460877 1.341378 2.490609 3.774714 13 H 4.031987 2.729058 2.134576 3.488870 4.645621 14 H 4.574706 3.466958 2.138103 2.778984 4.232256 15 H 4.885952 4.232311 2.789073 2.135783 3.467677 16 H 4.831221 4.640766 3.495983 2.135894 2.722709 17 S 2.834971 2.326069 2.730090 3.042694 2.944960 18 O 2.897464 2.871519 2.945628 2.498503 1.917847 19 O 3.937084 2.993993 3.050398 3.642150 4.025427 6 7 8 9 10 6 C 0.000000 7 H 2.164653 0.000000 8 H 3.411232 2.493339 0.000000 9 H 2.167250 4.296903 4.908675 0.000000 10 H 1.084439 2.494144 4.306585 2.513269 0.000000 11 C 3.658639 5.261975 4.664077 2.688240 4.507233 12 C 4.204080 4.514448 2.668758 4.668885 5.277490 13 H 4.855362 4.697037 2.483603 5.607407 5.909425 14 H 4.902094 5.488936 3.747649 4.965422 5.959045 15 H 4.575549 5.946970 4.959218 3.767793 5.483229 16 H 4.021619 5.889082 5.604570 2.505464 4.681662 17 S 3.136004 3.525146 2.797121 3.630481 3.939117 18 O 2.483031 3.739022 3.717792 2.297390 3.155654 19 O 4.401629 4.617018 3.114140 4.694924 5.294977 11 12 13 14 15 11 C 0.000000 12 C 2.975963 0.000000 13 H 4.055990 1.080035 0.000000 14 H 2.745479 1.079602 1.800986 0.000000 15 H 1.081561 2.746668 3.774661 2.141725 0.000000 16 H 1.080623 4.056524 5.136540 3.774806 1.803817 17 S 4.105696 3.635926 4.032158 4.380477 4.682943 18 O 3.439949 4.085191 4.775733 4.646406 4.266358 19 O 4.452792 3.440689 3.648115 4.060479 4.732248 16 17 18 19 16 H 0.000000 17 S 4.740302 0.000000 18 O 3.790874 1.471527 0.000000 19 O 5.197912 1.426312 2.633799 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 0.216969 -1.282745 1.585659 2 6 0 0.270227 0.097468 1.456669 3 6 0 -0.775877 0.800650 0.682166 4 6 0 -1.419776 -0.003776 -0.389928 5 6 0 -0.904027 -1.391546 -0.535927 6 6 0 -0.394751 -2.055701 0.577456 7 1 0 0.747109 -1.783710 2.396219 8 1 0 0.821060 0.699160 2.180281 9 1 0 -1.196293 -1.941033 -1.432856 10 1 0 -0.331120 -3.138023 0.600666 11 6 0 -2.405436 0.446385 -1.178207 12 6 0 -1.116182 2.068508 0.957886 13 1 0 -0.646220 2.652924 1.735107 14 1 0 -1.879073 2.613710 0.422824 15 1 0 -2.825033 1.440051 -1.098580 16 1 0 -2.861454 -0.144602 -1.959570 17 16 0 1.619916 0.122664 -0.437612 18 8 0 0.794540 -0.815381 -1.214927 19 8 0 1.883646 1.510811 -0.632192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954975 1.1016512 0.9364460 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 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 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 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 -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005662 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877246 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339792 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.863393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833275 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319882 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358006 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830052 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610830 19 O 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612416 Mulliken charges: 1 1 C -0.005662 2 C -0.345800 3 C 0.069565 4 C -0.021840 5 C 0.122754 6 C -0.339792 7 H 0.136607 8 H 0.167765 9 H 0.143175 10 H 0.166725 11 C -0.319882 12 C -0.358006 13 H 0.161016 14 H 0.158951 15 H 0.161127 16 H 0.156597 17 S 1.169948 18 O -0.610830 19 O -0.612416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130944 2 C -0.178035 3 C 0.069565 4 C -0.021840 5 C 0.265929 6 C -0.173067 11 C -0.002158 12 C -0.038039 17 S 1.169948 18 O -0.610830 19 O -0.612416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4842 Tot= 1.9348 N-N= 3.495553947879D+02 E-N=-6.274446317134D+02 KE=-3.453929283840D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|KK3015|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.1192676159,-1.3155854101,1.5 708749237|C,0.2666188721,0.0591904806,1.4579965104|C,-0.7242172779,0.8 40047505,0.6852355248|C,-1.4136912994,0.0928906291,-0.3998786646|C,-0. 9919817477,-1.3249210905,-0.5585928499|C,-0.536410572,-2.0342273182,0. 5502010887|H,0.6087609851,-1.860169454,2.3788640726|H,0.8519165983,0.6 14222303,2.1917751453|H,-1.3145948946,-1.8434692482,-1.4635051269|H,-0 .5462758912,-3.1185635667,0.5614244072|C,-2.3612398808,0.6173811214,-1 .1889390033|C,-0.9798844667,2.1249268461,0.9733561011|H,-0.4768061235, 2.667608019,1.7600490604|H,-1.7004833027,2.7263709724,0.439931478|H,-2 .7132159102,1.6362374128,-1.1005122501|H,-2.8508222276,0.0672457365,-1 .9797648985|S,1.6278476257,0.0137836359,-0.427631189|O,0.7462634324,-0 .8576330128,-1.2206218427|O,1.986168465,1.3829474386,-0.6047234871||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=5.840e-009|RMSF=1.0 97e-006|Dipole=-0.2744144,-0.4130121,0.5775681|PG=C01 [X(C8H8O2S1)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:27:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1192676159,-1.3155854101,1.5708749237 C,0,0.2666188721,0.0591904806,1.4579965104 C,0,-0.7242172779,0.840047505,0.6852355248 C,0,-1.4136912994,0.0928906291,-0.3998786646 C,0,-0.9919817477,-1.3249210905,-0.5585928499 C,0,-0.536410572,-2.0342273182,0.5502010887 H,0,0.6087609851,-1.860169454,2.3788640726 H,0,0.8519165983,0.614222303,2.1917751453 H,0,-1.3145948946,-1.8434692482,-1.4635051269 H,0,-0.5462758912,-3.1185635667,0.5614244072 C,0,-2.3612398808,0.6173811214,-1.1889390033 C,0,-0.9798844667,2.1249268461,0.9733561011 H,0,-0.4768061235,2.667608019,1.7600490604 H,0,-1.7004833027,2.7263709724,0.439931478 H,0,-2.7132159102,1.6362374128,-1.1005122501 H,0,-2.8508222276,0.0672457365,-1.9797648985 S,0,1.6278476257,0.0137836359,-0.427631189 O,0,0.7462634324,-0.8576330128,-1.2206218427 O,0,1.986168465,1.3829474386,-0.6047234871 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(1,7) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,18) 1.9178 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.08 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3792 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6324 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4428 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.2525 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2466 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.4023 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 123.3446 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1686 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1198 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7076 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5452 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.2155 calculate D2E/DX2 analytically ! ! A15 A(4,5,18) 93.5282 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 120.9715 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 95.8788 calculate D2E/DX2 analytically ! ! A18 A(9,5,18) 95.5918 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9558 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.4217 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.9611 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 123.4153 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.5075 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 123.2968 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 123.6917 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6967 calculate D2E/DX2 analytically ! ! A29 A(5,18,17) 120.0832 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1647 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.2334 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -159.2504 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.6485 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2796 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 172.049 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.3889 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.6194 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.2865 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 151.8135 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 174.2005 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) -6.6995 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7437 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.5324 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.8241 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.5481 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) 1.1372 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) -179.4552 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) -179.8373 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) -0.4297 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 29.3354 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -167.5938 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,18) -69.46 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -149.9675 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 13.1032 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,18) 111.2371 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -0.3508 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 179.5284 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 178.8871 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -1.2337 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.4724 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 158.8104 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 167.1062 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -3.6111 calculate D2E/DX2 analytically ! ! D35 D(18,5,6,1) 66.9668 calculate D2E/DX2 analytically ! ! D36 D(18,5,6,10) -103.7504 calculate D2E/DX2 analytically ! ! D37 D(4,5,18,17) 56.0053 calculate D2E/DX2 analytically ! ! D38 D(6,5,18,17) -64.1938 calculate D2E/DX2 analytically ! ! D39 D(9,5,18,17) 173.8084 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,5) -105.7065 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 0.119268 -1.315585 1.570875 2 6 0 0.266619 0.059190 1.457997 3 6 0 -0.724217 0.840048 0.685236 4 6 0 -1.413691 0.092891 -0.399879 5 6 0 -0.991982 -1.324921 -0.558593 6 6 0 -0.536411 -2.034227 0.550201 7 1 0 0.608761 -1.860169 2.378864 8 1 0 0.851917 0.614222 2.191775 9 1 0 -1.314595 -1.843469 -1.463505 10 1 0 -0.546276 -3.118564 0.561424 11 6 0 -2.361240 0.617381 -1.188939 12 6 0 -0.979884 2.124927 0.973356 13 1 0 -0.476806 2.667608 1.760049 14 1 0 -1.700483 2.726371 0.439931 15 1 0 -2.713216 1.636237 -1.100512 16 1 0 -2.850822 0.067246 -1.979765 17 16 0 1.627848 0.013784 -0.427631 18 8 0 0.746263 -0.857633 -1.220622 19 8 0 1.986168 1.382947 -0.604723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478422 1.479410 0.000000 4 C 2.866642 2.505250 1.486974 0.000000 5 C 2.401998 2.750722 2.511154 1.487689 0.000000 6 C 1.410012 2.418956 2.883567 2.489358 1.392869 7 H 1.090423 2.156154 3.454907 3.952995 3.387849 8 H 2.155562 1.090442 2.191998 3.481585 3.837286 9 H 3.397364 3.828253 3.488108 2.211473 1.091713 10 H 2.170868 3.400406 3.964542 3.462651 2.161075 11 C 4.183999 3.771404 2.498390 1.339983 2.458606 12 C 3.660914 2.460877 1.341378 2.490609 3.774714 13 H 4.031987 2.729058 2.134576 3.488870 4.645621 14 H 4.574706 3.466958 2.138103 2.778984 4.232256 15 H 4.885952 4.232311 2.789073 2.135783 3.467677 16 H 4.831221 4.640766 3.495983 2.135894 2.722709 17 S 2.834971 2.326069 2.730090 3.042694 2.944960 18 O 2.897464 2.871519 2.945628 2.498503 1.917847 19 O 3.937084 2.993993 3.050398 3.642150 4.025427 6 7 8 9 10 6 C 0.000000 7 H 2.164653 0.000000 8 H 3.411232 2.493339 0.000000 9 H 2.167250 4.296903 4.908675 0.000000 10 H 1.084439 2.494144 4.306585 2.513269 0.000000 11 C 3.658639 5.261975 4.664077 2.688240 4.507233 12 C 4.204080 4.514448 2.668758 4.668885 5.277490 13 H 4.855362 4.697037 2.483603 5.607407 5.909425 14 H 4.902094 5.488936 3.747649 4.965422 5.959045 15 H 4.575549 5.946970 4.959218 3.767793 5.483229 16 H 4.021619 5.889082 5.604570 2.505464 4.681662 17 S 3.136004 3.525146 2.797121 3.630481 3.939117 18 O 2.483031 3.739022 3.717792 2.297390 3.155654 19 O 4.401629 4.617018 3.114140 4.694924 5.294977 11 12 13 14 15 11 C 0.000000 12 C 2.975963 0.000000 13 H 4.055990 1.080035 0.000000 14 H 2.745479 1.079602 1.800986 0.000000 15 H 1.081561 2.746668 3.774661 2.141725 0.000000 16 H 1.080623 4.056524 5.136540 3.774806 1.803817 17 S 4.105696 3.635926 4.032158 4.380477 4.682943 18 O 3.439949 4.085191 4.775733 4.646406 4.266358 19 O 4.452792 3.440689 3.648115 4.060479 4.732248 16 17 18 19 16 H 0.000000 17 S 4.740302 0.000000 18 O 3.790874 1.471527 0.000000 19 O 5.197912 1.426312 2.633799 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 0.216969 -1.282745 1.585659 2 6 0 0.270227 0.097468 1.456669 3 6 0 -0.775877 0.800650 0.682166 4 6 0 -1.419776 -0.003776 -0.389928 5 6 0 -0.904027 -1.391546 -0.535927 6 6 0 -0.394751 -2.055701 0.577456 7 1 0 0.747109 -1.783710 2.396219 8 1 0 0.821060 0.699160 2.180281 9 1 0 -1.196293 -1.941033 -1.432856 10 1 0 -0.331120 -3.138023 0.600666 11 6 0 -2.405436 0.446385 -1.178207 12 6 0 -1.116182 2.068508 0.957886 13 1 0 -0.646220 2.652924 1.735107 14 1 0 -1.879073 2.613710 0.422824 15 1 0 -2.825033 1.440051 -1.098580 16 1 0 -2.861454 -0.144602 -1.959570 17 16 0 1.619916 0.122664 -0.437612 18 8 0 0.794540 -0.815381 -1.214927 19 8 0 1.883646 1.510811 -0.632192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954975 1.1016512 0.9364460 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 349.5553947879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Diels-Alder (2)\Exo\Xylylene-SO2_v2_Opt_Freq_TS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540109163E-02 A.U. after 2 cycles NFock= 1 Conv=0.94D-09 -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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 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 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 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 -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005662 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877246 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339793 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.863393 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832235 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833275 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319882 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358006 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830052 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610830 19 O 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612416 Mulliken charges: 1 1 C -0.005662 2 C -0.345800 3 C 0.069565 4 C -0.021840 5 C 0.122754 6 C -0.339793 7 H 0.136607 8 H 0.167765 9 H 0.143175 10 H 0.166725 11 C -0.319882 12 C -0.358006 13 H 0.161016 14 H 0.158951 15 H 0.161127 16 H 0.156597 17 S 1.169948 18 O -0.610830 19 O -0.612416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130944 2 C -0.178035 3 C 0.069565 4 C -0.021840 5 C 0.265929 6 C -0.173067 11 C -0.002158 12 C -0.038039 17 S 1.169948 18 O -0.610830 19 O -0.612416 APT charges: 1 1 C 0.316032 2 C -0.604805 3 C 0.124515 4 C -0.021268 5 C 0.317522 6 C -0.749254 7 H 0.156110 8 H 0.180117 9 H 0.142618 10 H 0.217132 11 C -0.384227 12 C -0.441869 13 H 0.213618 14 H 0.158400 15 H 0.162701 16 H 0.211954 17 S 1.197306 18 O -0.518531 19 O -0.678067 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472142 2 C -0.424688 3 C 0.124515 4 C -0.021268 5 C 0.460140 6 C -0.532121 11 C -0.009573 12 C -0.069851 17 S 1.197306 18 O -0.518531 19 O -0.678067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4842 Tot= 1.9348 N-N= 3.495553947879D+02 E-N=-6.274446317277D+02 KE=-3.453929283712D+01 Exact polarizability: 93.857 11.213 130.082 19.079 6.222 92.202 Approx polarizability: 69.758 17.923 123.295 17.782 5.507 75.215 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 --- -482.8321 -1.3779 -1.0639 -0.0426 0.0644 0.4847 Low frequencies --- 1.9714 53.3867 97.6064 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9104745 14.0312979 46.6162433 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 -- -482.8321 53.3867 97.6064 Red. masses -- 9.3138 4.0847 6.4754 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8305 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 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 8 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 9 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 10 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 13 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 14 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 15 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 16 1 0.03 -0.01 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6803 181.2478 222.1798 Red. masses -- 6.8148 10.3132 5.5515 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2151 0.3190 14.9248 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 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 8 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 9 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 10 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 11 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 12 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 13 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 14 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 15 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 16 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 17 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8180 296.5648 327.8721 Red. masses -- 4.6263 11.4261 3.0707 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9057 40.5952 16.2822 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 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 9 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 10 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 12 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.19 13 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 14 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 15 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 16 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 17 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 18 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 10 11 12 A A A Frequencies -- 334.9947 401.4629 427.4597 Red. masses -- 7.2768 2.5835 3.0200 Frc consts -- 0.4811 0.2453 0.3251 IR Inten -- 72.0665 0.0323 2.6794 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 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 8 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 10 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 12 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 13 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 14 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 15 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 16 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 17 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3179 490.9762 550.0942 Red. masses -- 2.7441 3.6163 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1848 3.2488 3.2676 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 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 8 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 9 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 10 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 12 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 13 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 14 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.29 15 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 16 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 17 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 18 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8173 603.7347 720.9595 Red. masses -- 1.1846 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4541 5.3318 5.5893 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 -0.11 0.02 0.05 -0.01 0.00 0.07 0.06 0.02 -0.09 8 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 -0.27 -0.03 0.31 9 1 -0.08 -0.02 0.01 -0.13 -0.04 0.13 0.32 0.15 -0.14 10 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 -0.10 -0.05 0.05 11 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.03 -0.03 12 6 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.01 13 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 -0.30 -0.17 0.30 14 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 0.03 -0.02 -0.03 15 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 -0.06 0.00 0.00 16 1 0.24 0.09 -0.20 0.37 0.21 -0.38 0.30 0.16 -0.31 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3120 823.6085 840.7442 Red. masses -- 1.4030 5.1096 2.8436 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2690 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 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 10 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 13 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 14 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 15 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 16 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1158 916.8080 947.1542 Red. masses -- 2.6352 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6292 2.7869 7.9032 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 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 8 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 9 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 10 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 11 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 13 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 14 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 15 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 16 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 17 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8980 980.5285 989.3839 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4809 2.6648 47.8407 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 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 8 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 10 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 13 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 14 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 15 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 16 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5600 1039.6134 1138.6196 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0415 102.9311 7.8830 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 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.11 0.05 0.10 8 1 -0.06 -0.01 0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 1 0.04 0.01 -0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 10 1 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 11 6 -0.04 -0.02 0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 6 0.11 0.05 -0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 13 1 -0.44 -0.22 0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 14 1 -0.45 -0.20 0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 15 1 0.16 0.08 -0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 16 1 0.14 0.08 -0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1836 1168.0633 1182.6676 Red. masses -- 1.4810 9.6147 1.0942 Frc consts -- 1.1463 7.7289 0.9017 IR Inten -- 31.9859 180.9314 7.8220 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 0.03 -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 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 10 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 13 1 0.11 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 14 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 15 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 16 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 17 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 18 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9524 1305.8658 1328.8560 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6709 15.7655 19.1409 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 0.04 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 -0.02 -0.04 -0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 8 1 -0.30 0.56 -0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 9 1 0.25 -0.55 0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 10 1 0.02 -0.02 0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 11 6 -0.01 -0.03 -0.03 0.00 -0.01 0.00 0.02 0.00 0.02 12 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 13 1 0.08 -0.13 0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 14 1 0.01 0.08 0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 15 1 0.07 0.02 0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 16 1 -0.11 0.11 -0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5228 1371.1340 1433.9740 Red. masses -- 1.3759 2.4256 4.2648 Frc consts -- 1.4654 2.6868 5.1669 IR Inten -- 4.7681 26.3475 10.1652 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 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 8 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 10 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 11 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 13 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 14 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 15 1 0.29 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 16 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2180 1600.3730 1761.1621 Red. masses -- 9.7046 8.6315 9.9171 Frc consts -- 12.7147 13.0251 18.1231 IR Inten -- 233.3503 50.8458 3.2557 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 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 8 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 10 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 11 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 12 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 13 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 14 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 15 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 16 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 17 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6368 2723.0424 2728.1410 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0448 4.7818 4.8015 IR Inten -- 3.6719 37.0368 40.8696 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 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 8 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 9 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 10 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 12 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 13 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 14 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 15 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 16 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1259 2743.3512 2753.0329 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1896 23.7549 127.2287 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 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 10 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 14 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.06 0.05 15 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 16 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0408 2779.5124 2788.2658 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3745 220.5249 122.7457 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 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 9 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 10 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 11 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 13 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 14 1 -0.02 0.02 -0.01 0.22 -0.16 0.16 -0.43 0.30 -0.30 15 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 16 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.087381638.214781927.22405 X 0.99026 -0.11580 0.07724 Y 0.11429 0.99316 0.02378 Z -0.07947 -0.01472 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): 1.29550 1.10165 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36998 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.43 211.04 260.77 319.67 (Kelvin) 363.75 426.69 471.73 481.98 577.61 615.02 655.10 706.40 791.46 858.69 868.64 1037.30 1121.25 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.47 1972.75 2063.17 2145.53 2302.58 2533.92 2543.23 3917.85 3925.18 3936.67 3947.07 3961.00 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 98.802 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 27.672 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 2.316 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 0.115971D-43 -43.935652 -101.165578 Total V=0 0.276625D+17 16.441892 37.858855 Vib (Bot) 0.180446D-57 -57.743653 -132.959675 Vib (Bot) 1 0.387087D+01 0.587809 1.353480 Vib (Bot) 2 0.210357D+01 0.322956 0.743635 Vib (Bot) 3 0.138370D+01 0.141041 0.324760 Vib (Bot) 4 0.110768D+01 0.044413 0.102265 Vib (Bot) 5 0.889470D+00 -0.050869 -0.117129 Vib (Bot) 6 0.770950D+00 -0.112974 -0.260132 Vib (Bot) 7 0.642500D+00 -0.192127 -0.442389 Vib (Bot) 8 0.570619D+00 -0.243653 -0.561033 Vib (Bot) 9 0.556037D+00 -0.254896 -0.586921 Vib (Bot) 10 0.443491D+00 -0.353115 -0.813077 Vib (Bot) 11 0.408421D+00 -0.388892 -0.895457 Vib (Bot) 12 0.375002D+00 -0.425966 -0.980824 Vib (Bot) 13 0.337419D+00 -0.471831 -1.086430 Vib (Bot) 14 0.285257D+00 -0.544763 -1.254364 Vib (Bot) 15 0.251012D+00 -0.600305 -1.382254 Vib (Bot) 16 0.246376D+00 -0.608401 -1.400895 Vib (V=0) 0.430418D+03 2.633891 6.064757 Vib (V=0) 1 0.440303D+01 0.643752 1.482293 Vib (V=0) 2 0.266217D+01 0.425236 0.979143 Vib (V=0) 3 0.197126D+01 0.294745 0.678675 Vib (V=0) 4 0.171530D+01 0.234339 0.539587 Vib (V=0) 5 0.152037D+01 0.181950 0.418954 Vib (V=0) 6 0.141889D+01 0.151950 0.349877 Vib (V=0) 7 0.131413D+01 0.118638 0.273174 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124778D+01 0.096138 0.221367 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059035 0.135934 Vib (V=0) 12 0.112500D+01 0.051153 0.117784 Vib (V=0) 13 0.110320D+01 0.042655 0.098216 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750736D+06 5.875487 13.528809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000169 -0.000002726 -0.000001063 2 6 0.000000172 0.000002353 -0.000000230 3 6 -0.000000052 -0.000000026 -0.000000258 4 6 -0.000000069 0.000000906 -0.000000798 5 6 -0.000000555 0.000001394 -0.000001585 6 6 0.000002927 -0.000001062 0.000002468 7 1 -0.000000227 -0.000000016 0.000000104 8 1 0.000000202 0.000000019 -0.000000128 9 1 -0.000000861 -0.000000417 0.000000089 10 1 -0.000000382 -0.000000048 0.000000399 11 6 0.000000000 -0.000000005 0.000000138 12 6 -0.000000105 -0.000000041 0.000000155 13 1 0.000000014 -0.000000002 -0.000000025 14 1 0.000000022 0.000000013 -0.000000025 15 1 0.000000034 0.000000012 -0.000000043 16 1 0.000000024 0.000000014 -0.000000008 17 16 0.000000982 0.000001151 0.000003558 18 8 -0.000001950 -0.000001842 -0.000002915 19 8 -0.000000006 0.000000321 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006120 RMS 0.000000986 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 --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22373 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81662 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 0.76461 -0.23252 0.18914 -0.18349 0.16937 D3 R10 R1 D31 D10 1 -0.16461 -0.16225 -0.15559 0.15018 0.14114 Angle between quadratic step and forces= 80.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002826 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 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 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 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62421 0.00000 0.00000 0.00004 0.00004 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78078 0.00000 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 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 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08646 0.00000 0.00000 0.00001 0.00001 2.08647 A14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63237 0.00000 0.00000 -0.00002 -0.00002 1.63235 A16 2.11135 0.00000 0.00000 -0.00001 -0.00001 2.11134 A17 1.67340 0.00000 0.00000 -0.00001 -0.00001 1.67340 A18 1.66839 0.00000 0.00000 0.00002 0.00002 1.66841 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28109 0.00000 0.00000 -0.00001 -0.00001 2.28108 A29 2.09585 -0.00001 0.00000 -0.00002 -0.00002 2.09583 D1 0.49157 0.00000 0.00000 -0.00001 -0.00001 0.49156 D2 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D3 -2.77944 0.00000 0.00000 0.00000 0.00000 -2.77944 D4 -0.02877 0.00000 0.00000 0.00001 0.00001 -0.02877 D5 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D6 3.00282 0.00000 0.00000 0.00002 0.00002 3.00284 D7 -2.99130 0.00000 0.00000 -0.00001 -0.00001 -2.99131 D8 -0.01081 0.00000 0.00000 0.00001 0.00001 -0.01080 D9 -0.47624 0.00000 0.00000 -0.00001 -0.00001 -0.47625 D10 2.64965 0.00000 0.00000 -0.00002 -0.00002 2.64963 D11 3.04037 0.00000 0.00000 -0.00002 -0.00002 3.04035 D12 -0.11693 0.00000 0.00000 -0.00002 -0.00002 -0.11695 D13 -0.01298 0.00000 0.00000 0.00004 0.00004 -0.01294 D14 3.11598 0.00000 0.00000 0.00004 0.00004 3.11602 D15 -3.13852 0.00000 0.00000 0.00004 0.00004 -3.13848 D16 -0.00957 0.00000 0.00000 0.00005 0.00005 -0.00952 D17 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D18 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D19 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D21 0.51200 0.00000 0.00000 -0.00005 -0.00005 0.51195 D22 -2.92506 0.00000 0.00000 -0.00004 -0.00004 -2.92510 D23 -1.21231 0.00000 0.00000 -0.00003 -0.00003 -1.21234 D24 -2.61743 0.00000 0.00000 -0.00005 -0.00005 -2.61748 D25 0.22869 0.00000 0.00000 -0.00004 -0.00004 0.22865 D26 1.94145 0.00000 0.00000 -0.00004 -0.00004 1.94142 D27 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D28 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D29 3.12217 0.00000 0.00000 0.00001 0.00001 3.12218 D30 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D31 -0.53184 0.00000 0.00000 0.00003 0.00003 -0.53181 D32 2.77176 0.00000 0.00000 0.00001 0.00001 2.77177 D33 2.91655 0.00000 0.00000 0.00002 0.00002 2.91657 D34 -0.06303 0.00000 0.00000 0.00000 0.00000 -0.06303 D35 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D36 -1.81079 0.00000 0.00000 -0.00002 -0.00002 -1.81080 D37 0.97748 0.00000 0.00000 0.00003 0.00003 0.97750 D38 -1.12039 0.00000 0.00000 0.00002 0.00002 -1.12037 D39 3.03353 0.00000 0.00000 0.00002 0.00002 3.03355 D40 -1.84493 0.00000 0.00000 -0.00002 -0.00002 -1.84495 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.267255D-10 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(1,7) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,18) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0806 -DE/DX = 0.0 ! ! R16 R(12,13) 1.08 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0796 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6324 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4428 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.2525 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2466 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.4023 -DE/DX = 0.0 ! ! A9 A(4,3,12) 123.3446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1686 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1198 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7076 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5452 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.2155 -DE/DX = 0.0 ! ! A15 A(4,5,18) 93.5282 -DE/DX = 0.0 ! ! A16 A(6,5,9) 120.9715 -DE/DX = 0.0 ! ! A17 A(6,5,18) 95.8788 -DE/DX = 0.0 ! ! A18 A(9,5,18) 95.5918 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9558 -DE/DX = 0.0 ! ! A20 A(1,6,10) 120.4217 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.9611 -DE/DX = 0.0 ! ! A22 A(4,11,15) 123.4153 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.5075 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(3,12,13) 123.2968 -DE/DX = 0.0 ! ! A26 A(3,12,14) 123.6917 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6967 -DE/DX = 0.0 ! ! A29 A(5,18,17) 120.0832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1647 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.2334 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -159.2504 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.6485 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2796 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 172.049 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.3889 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.6194 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.2865 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 151.8135 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 174.2005 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) -6.6995 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7437 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.5324 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.8241 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.5481 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) 1.1372 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) -179.4552 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) -179.8373 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) -0.4297 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3354 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -167.5938 -DE/DX = 0.0 ! ! D23 D(3,4,5,18) -69.46 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.9675 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 13.1032 -DE/DX = 0.0 ! ! D26 D(11,4,5,18) 111.2371 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -0.3508 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 179.5284 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 178.8871 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -1.2337 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.4724 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 158.8104 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 167.1062 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -3.6111 -DE/DX = 0.0 ! ! D35 D(18,5,6,1) 66.9668 -DE/DX = 0.0 ! ! D36 D(18,5,6,10) -103.7504 -DE/DX = 0.0 ! ! D37 D(4,5,18,17) 56.0053 -DE/DX = 0.0 ! ! D38 D(6,5,18,17) -64.1938 -DE/DX = 0.0 ! ! D39 D(9,5,18,17) 173.8084 -DE/DX = 0.0 ! ! 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00091,0.00000080,0.00000056,-0.00000139,0.00000159,-0.00000293,0.00000 106,-0.00000247,0.00000023,0.00000002,-0.00000010,-0.00000020,-0.00000 002,0.00000013,0.00000086,0.00000042,-0.00000009,0.00000038,0.00000005 ,-0.00000040,0.,0.,-0.00000014,0.00000011,0.00000004,-0.00000015,-0.00 000001,0.,0.00000003,-0.00000002,-0.00000001,0.00000002,-0.00000003,-0 .00000001,0.00000004,-0.00000002,-0.00000001,0.,-0.00000098,-0.0000011 5,-0.00000356,0.00000195,0.00000184,0.00000292,0.,-0.00000032,-0.00000 017|||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:27:59 2018.