Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4588. 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 20-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\Xylylene-SO2_Opt_Freq_TS_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74743 -1.0924 -0.47047 C 1.60676 -1.54839 0.10129 C 0.60224 -0.63431 0.63882 C 0.86444 0.79329 0.52718 C 2.09296 1.22096 -0.12655 C 2.9994 0.32689 -0.59167 H -1.2341 -0.56573 1.78331 H 3.50451 -1.77608 -0.85469 H 1.40779 -2.61479 0.19759 C -0.60037 -1.11227 1.09579 C -0.09823 1.71392 0.87547 H 2.26047 2.29483 -0.21632 H 3.9268 0.64265 -1.06351 H -0.01353 2.76053 0.60421 S -1.98771 -0.15409 -0.61772 O -3.25396 -0.64958 -0.18565 O -1.44731 1.19588 -0.50715 H -0.88821 1.51455 1.59159 H -0.83797 -2.16695 1.08452 Add virtual bond connecting atoms O17 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4466 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4558 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3724 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4559 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3768 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4267 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4583 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8092 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4899 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7009 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5755 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3752 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.491 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4781 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6603 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3264 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6903 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4767 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6427 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1191 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2342 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.127 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0235 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8494 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2541 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9264 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7338 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8312 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.0977 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.5949 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 97.4547 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5397 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 85.2696 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8589 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 122.8304 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.191 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9784 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8607 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0733 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2585 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6387 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7913 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3115 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.57 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6969 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4077 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4654 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9092 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.7834 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1313 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2572 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.1895 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.7072 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.975 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.5427 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8557 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8661 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7478 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.974 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5071 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -63.1403 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.8825 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.1921 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 108.5589 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.4183 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2898 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.817 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4615 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4317 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 57.6597 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -178.8144 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,15) -65.652 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) 102.2749 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747428 -1.092400 -0.470465 2 6 0 1.606756 -1.548394 0.101286 3 6 0 0.602244 -0.634306 0.638821 4 6 0 0.864441 0.793289 0.527181 5 6 0 2.092956 1.220956 -0.126549 6 6 0 2.999403 0.326885 -0.591671 7 1 0 -1.234095 -0.565726 1.783311 8 1 0 3.504505 -1.776078 -0.854692 9 1 0 1.407793 -2.614786 0.197594 10 6 0 -0.600371 -1.112268 1.095792 11 6 0 -0.098232 1.713918 0.875473 12 1 0 2.260466 2.294829 -0.216324 13 1 0 3.926803 0.642654 -1.063508 14 1 0 -0.013526 2.760526 0.604214 15 16 0 -1.987711 -0.154094 -0.617722 16 8 0 -3.253958 -0.649580 -0.185651 17 8 0 -1.447308 1.195880 -0.507145 18 1 0 -0.888211 1.514546 1.591590 19 1 0 -0.837974 -2.166947 1.084521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354977 0.000000 3 C 2.458085 1.460666 0.000000 4 C 2.845481 2.493170 1.455760 0.000000 5 C 2.428627 2.820922 2.500002 1.455854 0.000000 6 C 1.446566 2.436458 2.860834 2.455082 1.355488 7 H 4.605368 3.444601 2.164879 2.797970 4.231910 8 H 1.090051 2.137097 3.457939 3.934610 3.391884 9 H 2.135084 1.089061 2.183092 3.466819 3.909915 10 C 3.696121 2.459808 1.372426 2.469846 3.767235 11 C 4.217197 3.761520 2.461875 1.376809 2.459342 12 H 3.431478 3.911339 3.472867 2.180896 1.090561 13 H 2.180146 3.397066 3.947308 3.454134 2.139000 14 H 4.860333 4.630879 3.450399 2.155639 2.709531 15 S 4.829456 3.921892 2.918453 3.216070 4.334035 16 O 6.024437 4.951438 3.943384 4.421675 5.664970 17 O 4.778429 4.150727 2.977160 2.564389 3.560752 18 H 4.926064 4.222259 2.783306 2.173699 3.453339 19 H 4.053115 2.706670 2.149852 3.460035 4.640574 6 7 8 9 10 6 C 0.000000 7 H 4.935565 0.000000 8 H 2.178706 5.556828 0.000000 9 H 3.436508 3.700367 2.491373 0.000000 10 C 4.228128 1.083050 4.592934 2.664028 0.000000 11 C 3.697528 2.703910 5.305964 4.633067 2.878891 12 H 2.135349 4.938955 4.304350 5.000270 4.638356 13 H 1.087387 6.016596 2.464184 4.306589 5.313909 14 H 4.053454 3.734168 5.923320 5.574896 3.947730 15 S 5.010322 2.549968 5.731616 4.271907 2.403943 16 O 6.342149 2.822001 6.884289 5.073543 2.982901 17 O 4.531615 2.897396 5.785653 4.813464 2.935005 18 H 4.614186 2.117528 6.009031 4.926078 2.688646 19 H 4.873836 1.791404 4.771839 2.455742 1.081171 11 12 13 14 15 11 C 0.000000 12 H 2.663256 0.000000 13 H 4.594362 2.494811 0.000000 14 H 1.084502 2.461950 4.774188 0.000000 15 S 3.047824 4.919893 5.984564 3.726331 0.000000 16 O 4.082979 6.251348 7.348730 4.770022 1.426735 17 O 2.000000 3.878125 5.431083 2.395614 1.458318 18 H 1.084730 3.713699 5.567235 1.814511 2.978980 19 H 3.956265 5.585694 5.933885 5.019004 2.875953 16 17 18 19 16 O 0.000000 17 O 2.602511 0.000000 18 H 3.665895 2.195182 0.000000 19 H 3.122934 3.770052 3.716589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.747428 -1.092400 -0.470465 2 6 0 1.606756 -1.548394 0.101286 3 6 0 0.602244 -0.634306 0.638821 4 6 0 0.864441 0.793289 0.527181 5 6 0 2.092956 1.220956 -0.126549 6 6 0 2.999403 0.326885 -0.591671 7 1 0 -1.234095 -0.565726 1.783311 8 1 0 3.504505 -1.776078 -0.854692 9 1 0 1.407793 -2.614786 0.197594 10 6 0 -0.600371 -1.112268 1.095792 11 6 0 -0.098232 1.713918 0.875473 12 1 0 2.260466 2.294829 -0.216324 13 1 0 3.926803 0.642654 -1.063508 14 1 0 -0.013526 2.760526 0.604214 15 16 0 -1.987711 -0.154094 -0.617722 16 8 0 -3.253958 -0.649580 -0.185651 17 8 0 -1.447308 1.195880 -0.507145 18 1 0 -0.888211 1.514546 1.591590 19 1 0 -0.837974 -2.166947 1.084521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148522 0.6905552 0.5925147 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 337.4569592794 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) = -0.352826488256E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=6.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.77D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.09D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.65D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.46D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=5.19D-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 -- -1.17058 -1.10099 -1.08283 -1.01645 -0.99006 Alpha occ. eigenvalues -- -0.90379 -0.84743 -0.77469 -0.75073 -0.71701 Alpha occ. eigenvalues -- -0.63530 -0.61208 -0.59168 -0.56593 -0.54711 Alpha occ. eigenvalues -- -0.54133 -0.52924 -0.51823 -0.51240 -0.49639 Alpha occ. eigenvalues -- -0.48081 -0.45675 -0.44776 -0.43490 -0.42986 Alpha occ. eigenvalues -- -0.39911 -0.37751 -0.34523 -0.31018 Alpha virt. eigenvalues -- -0.03497 -0.01771 0.02037 0.03135 0.04162 Alpha virt. eigenvalues -- 0.08921 0.09996 0.14117 0.14248 0.15941 Alpha virt. eigenvalues -- 0.16807 0.18111 0.18673 0.19141 0.20461 Alpha virt. eigenvalues -- 0.20641 0.20963 0.21172 0.21450 0.22170 Alpha virt. eigenvalues -- 0.22349 0.22491 0.23735 0.27439 0.28400 Alpha virt. eigenvalues -- 0.28952 0.29553 0.32631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260549 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064225 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226108 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.824117 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859633 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840084 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547545 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.067227 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858420 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846073 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809302 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624260 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.627484 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855694 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824935 Mulliken charges: 1 1 C -0.055321 2 C -0.260549 3 C 0.206800 4 C -0.162515 5 C -0.064225 6 C -0.226108 7 H 0.175883 8 H 0.140367 9 H 0.159916 10 C -0.547545 11 C -0.067227 12 H 0.141580 13 H 0.153927 14 H 0.146693 15 S 1.190698 16 O -0.624260 17 O -0.627484 18 H 0.144306 19 H 0.175065 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085046 2 C -0.100634 3 C 0.206800 4 C -0.162515 5 C 0.077355 6 C -0.072181 10 C -0.196597 11 C 0.223772 15 S 1.190698 16 O -0.624260 17 O -0.627484 APT charges: 1 1 C -0.055321 2 C -0.260549 3 C 0.206800 4 C -0.162515 5 C -0.064225 6 C -0.226108 7 H 0.175883 8 H 0.140367 9 H 0.159916 10 C -0.547545 11 C -0.067227 12 H 0.141580 13 H 0.153927 14 H 0.146693 15 S 1.190698 16 O -0.624260 17 O -0.627484 18 H 0.144306 19 H 0.175065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085046 2 C -0.100634 3 C 0.206800 4 C -0.162515 5 C 0.077355 6 C -0.072181 10 C -0.196597 11 C 0.223772 15 S 1.190698 16 O -0.624260 17 O -0.627484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4628 Y= 0.7244 Z= -0.5378 Tot= 2.6228 N-N= 3.374569592794D+02 E-N=-6.034350762033D+02 KE=-3.431317898060D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.921 15.604 106.936 -17.290 -1.710 38.801 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 -0.000006125 0.000002708 0.000011982 2 6 0.000001243 -0.000005184 0.000004808 3 6 -0.000025586 -0.000077515 0.000015797 4 6 0.000041747 0.000068838 -0.000024086 5 6 0.000023561 -0.000029091 -0.000003878 6 6 -0.000017904 0.000013599 0.000009940 7 1 -0.000011040 0.000010900 0.000008515 8 1 0.000005801 0.000001349 -0.000008871 9 1 -0.000006973 0.000013284 -0.000001662 10 6 -0.002639295 0.001840900 -0.003350945 11 6 -0.000503758 -0.000173837 -0.000480446 12 1 -0.000012777 -0.000006395 0.000000562 13 1 0.000007696 -0.000003776 -0.000000479 14 1 -0.000001911 0.000008110 -0.000004319 15 16 0.002640477 -0.001869335 0.003351387 16 8 0.000016142 0.000005632 -0.000020685 17 8 0.000489803 0.000205643 0.000482168 18 1 -0.000004146 -0.000006910 0.000002185 19 1 0.000003045 0.000001080 0.000008026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351387 RMS 0.000881880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012694841 RMS 0.002531931 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08476 0.00705 0.00848 0.00907 0.01119 Eigenvalues --- 0.01640 0.01982 0.02268 0.02292 0.02445 Eigenvalues --- 0.02542 0.02797 0.03045 0.03270 0.04314 Eigenvalues --- 0.04960 0.06421 0.07030 0.07880 0.08445 Eigenvalues --- 0.10267 0.10702 0.10901 0.10951 0.11177 Eigenvalues --- 0.11211 0.14178 0.14846 0.15030 0.16483 Eigenvalues --- 0.19910 0.23525 0.25798 0.26251 0.26370 Eigenvalues --- 0.26656 0.27389 0.27500 0.27947 0.28061 Eigenvalues --- 0.29240 0.40530 0.41562 0.42416 0.45476 Eigenvalues --- 0.49571 0.61609 0.63753 0.66944 0.70731 Eigenvalues --- 0.84988 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R19 D27 1 -0.71026 -0.30587 -0.25711 0.21548 0.18535 A28 R7 R9 D30 D26 1 -0.16320 0.15763 0.14129 0.13968 0.13871 RFO step: Lambda0=1.017082054D-03 Lambda=-1.45177582D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02873006 RMS(Int)= 0.00041122 Iteration 2 RMS(Cart)= 0.00057695 RMS(Int)= 0.00017935 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00017935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56054 0.00033 0.00000 -0.00143 -0.00143 2.55910 R2 2.73361 0.00057 0.00000 0.00280 0.00280 2.73641 R3 2.05990 0.00001 0.00000 0.00022 0.00022 2.06011 R4 2.76026 -0.00022 0.00000 0.00090 0.00090 2.76116 R5 2.05803 -0.00001 0.00000 0.00040 0.00040 2.05842 R6 2.75099 -0.00209 0.00000 0.00691 0.00691 2.75790 R7 2.59351 0.00056 0.00000 -0.00086 -0.00086 2.59264 R8 2.75117 -0.00034 0.00000 0.00582 0.00582 2.75699 R9 2.60179 -0.00223 0.00000 -0.01257 -0.01257 2.58923 R10 2.56150 0.00022 0.00000 -0.00265 -0.00265 2.55886 R11 2.06086 -0.00001 0.00000 0.00016 0.00016 2.06102 R12 2.05486 0.00001 0.00000 0.00057 0.00057 2.05543 R13 2.04667 0.00002 0.00000 0.00395 0.00395 2.05062 R14 2.04312 0.00000 0.00000 0.00263 0.00263 2.04574 R15 2.04941 0.00001 0.00000 -0.00175 -0.00175 2.04766 R16 3.77945 -0.00433 0.00000 0.14562 0.14562 3.92507 R17 2.04984 0.00001 0.00000 -0.00194 -0.00194 2.04791 R18 2.69614 -0.00002 0.00000 0.00242 0.00242 2.69856 R19 2.75582 0.00049 0.00000 -0.00896 -0.00896 2.74687 A1 2.10852 0.00010 0.00000 0.00022 0.00021 2.10873 A2 2.12040 -0.00004 0.00000 0.00076 0.00076 2.12116 A3 2.05427 -0.00006 0.00000 -0.00097 -0.00097 2.05329 A4 2.12189 -0.00065 0.00000 0.00071 0.00071 2.12260 A5 2.11840 0.00035 0.00000 0.00005 0.00005 2.11844 A6 2.04271 0.00030 0.00000 -0.00074 -0.00074 2.04197 A7 2.05061 0.00034 0.00000 0.00038 0.00038 2.05099 A8 2.10274 0.00233 0.00000 -0.00004 -0.00004 2.10270 A9 2.12337 -0.00284 0.00000 -0.00068 -0.00068 2.12269 A10 2.06519 0.00106 0.00000 -0.00313 -0.00313 2.06205 A11 2.10644 -0.00609 0.00000 0.00405 0.00405 2.11049 A12 2.10272 0.00487 0.00000 -0.00018 -0.00019 2.10253 A13 2.12307 -0.00090 0.00000 0.00090 0.00090 2.12396 A14 2.04411 0.00044 0.00000 -0.00226 -0.00226 2.04186 A15 2.11594 0.00046 0.00000 0.00137 0.00137 2.11731 A16 2.09661 0.00001 0.00000 0.00098 0.00098 2.09759 A17 2.05990 -0.00001 0.00000 -0.00152 -0.00152 2.05838 A18 2.12667 0.00000 0.00000 0.00055 0.00055 2.12722 A19 2.15119 0.00000 0.00000 -0.00456 -0.00467 2.14652 A20 2.12802 0.00000 0.00000 -0.00151 -0.00161 2.12641 A21 1.95012 0.00000 0.00000 -0.00202 -0.00213 1.94799 A22 2.12636 0.00133 0.00000 0.00526 0.00491 2.13127 A23 1.69468 -0.00981 0.00000 -0.02457 -0.02437 1.67030 A24 2.15714 -0.00052 0.00000 0.00819 0.00710 2.16423 A25 1.70090 0.00765 0.00000 0.02386 0.02391 1.72481 A26 1.98164 -0.00024 0.00000 -0.00246 -0.00271 1.97893 A27 1.48824 0.00015 0.00000 -0.05254 -0.05239 1.43585 A28 2.24901 0.00002 0.00000 -0.00229 -0.00229 2.24672 A29 2.14380 -0.01269 0.00000 -0.01496 -0.01496 2.12883 D1 -0.02079 -0.00050 0.00000 0.00051 0.00051 -0.02027 D2 -3.14122 -0.00096 0.00000 -0.00022 -0.00022 -3.14143 D3 3.12171 0.00010 0.00000 0.00058 0.00058 3.12228 D4 0.00128 -0.00036 0.00000 -0.00016 -0.00016 0.00112 D5 0.00451 0.00038 0.00000 0.00060 0.00060 0.00511 D6 -3.13529 0.00048 0.00000 0.00075 0.00075 -3.13454 D7 -3.13795 -0.00019 0.00000 0.00054 0.00054 -3.13741 D8 0.00544 -0.00009 0.00000 0.00069 0.00069 0.00613 D9 0.00995 -0.00028 0.00000 -0.00054 -0.00054 0.00941 D10 3.03158 -0.00198 0.00000 -0.00369 -0.00369 3.02790 D11 3.13125 0.00016 0.00000 0.00017 0.00017 3.13142 D12 -0.13030 -0.00153 0.00000 -0.00298 -0.00298 -0.13327 D13 0.01587 0.00116 0.00000 -0.00054 -0.00053 0.01533 D14 3.01564 0.00032 0.00000 0.00534 0.00534 3.02098 D15 -3.00426 0.00250 0.00000 0.00260 0.00260 -3.00165 D16 -0.00449 0.00166 0.00000 0.00848 0.00848 0.00399 D17 2.77838 0.00077 0.00000 -0.00737 -0.00735 2.77103 D18 0.01234 0.00077 0.00000 0.02027 0.02025 0.03260 D19 -0.48826 -0.00076 0.00000 -0.01058 -0.01056 -0.49881 D20 3.02889 -0.00076 0.00000 0.01706 0.01705 3.04594 D21 -0.03239 -0.00131 0.00000 0.00166 0.00166 -0.03073 D22 3.12180 -0.00087 0.00000 0.00064 0.00064 3.12244 D23 -3.03247 0.00045 0.00000 -0.00456 -0.00455 -3.03702 D24 0.12172 0.00089 0.00000 -0.00558 -0.00557 0.11614 D25 -2.90610 0.00380 0.00000 0.01103 0.01107 -2.89502 D26 -1.10201 0.00687 0.00000 0.02492 0.02496 -1.07704 D27 0.45173 0.00050 0.00000 -0.05378 -0.05387 0.39786 D28 0.09062 0.00261 0.00000 0.01681 0.01686 0.10748 D29 1.89471 0.00568 0.00000 0.03070 0.03075 1.92546 D30 -2.83473 -0.00069 0.00000 -0.04800 -0.04809 -2.88282 D31 0.02251 0.00053 0.00000 -0.00166 -0.00166 0.02085 D32 -3.12094 0.00042 0.00000 -0.00182 -0.00182 -3.12276 D33 -3.13219 0.00007 0.00000 -0.00062 -0.00062 -3.13281 D34 0.00753 -0.00004 0.00000 -0.00078 -0.00077 0.00676 D35 1.00635 -0.00064 0.00000 -0.01245 -0.01172 0.99463 D36 -3.12090 0.00019 0.00000 -0.00725 -0.00714 -3.12804 D37 -1.14584 -0.00029 0.00000 -0.01616 -0.01700 -1.16284 D38 1.78503 0.00003 0.00000 0.02933 0.02933 1.81437 Item Value Threshold Converged? Maximum Force 0.012695 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.125835 0.001800 NO RMS Displacement 0.028999 0.001200 NO Predicted change in Energy=-2.284475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737824 -1.091947 -0.476828 2 6 0 1.592930 -1.541074 0.090105 3 6 0 0.595773 -0.622018 0.634121 4 6 0 0.871359 0.807689 0.534654 5 6 0 2.108495 1.226529 -0.115392 6 6 0 3.004313 0.327121 -0.586698 7 1 0 -1.237894 -0.544549 1.779814 8 1 0 3.489006 -1.779327 -0.866306 9 1 0 1.383291 -2.606397 0.177560 10 6 0 -0.612788 -1.092170 1.082043 11 6 0 -0.073328 1.733392 0.892397 12 1 0 2.286687 2.299508 -0.195805 13 1 0 3.935531 0.635858 -1.056356 14 1 0 0.014211 2.779338 0.623189 15 16 0 -1.979730 -0.205947 -0.600620 16 8 0 -3.242302 -0.716169 -0.170715 17 8 0 -1.476062 1.155554 -0.526270 18 1 0 -0.893072 1.531273 1.571798 19 1 0 -0.852835 -2.147760 1.075363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354220 0.000000 3 C 2.458338 1.461144 0.000000 4 C 2.848755 2.496994 1.459419 0.000000 5 C 2.429407 2.822705 2.503442 1.458935 0.000000 6 C 1.448047 2.437257 2.862225 2.457208 1.354088 7 H 4.604173 3.444089 2.163550 2.797842 4.234010 8 H 1.090165 2.136958 3.458532 3.937946 3.391880 9 H 2.134606 1.089270 2.183207 3.470673 3.911913 10 C 3.695495 2.459807 1.371968 2.472204 3.770358 11 C 4.214249 3.760614 2.462186 1.370160 2.456196 12 H 3.432850 3.913197 3.476101 2.182257 1.090643 13 H 2.180748 3.397232 3.948917 3.456876 2.138309 14 H 4.859522 4.630604 3.450733 2.151730 2.709750 15 S 4.801629 3.876024 2.886333 3.231874 4.359015 16 O 5.999735 4.912022 3.922683 4.443185 5.692817 17 O 4.776039 4.131639 2.966272 2.599414 3.608727 18 H 4.925602 4.220775 2.780748 2.170819 3.456716 19 H 4.051774 2.705655 2.149663 3.464086 4.644696 6 7 8 9 10 6 C 0.000000 7 H 4.935232 0.000000 8 H 2.179502 5.556097 0.000000 9 H 3.437635 3.699871 2.491534 0.000000 10 C 4.228772 1.085141 4.592708 2.663701 0.000000 11 C 3.692858 2.707903 5.303061 4.633195 2.882843 12 H 2.134970 4.941093 4.304885 5.002342 4.641479 13 H 1.087687 6.016772 2.463457 4.306820 5.314700 14 H 4.051902 3.735475 5.922350 5.574864 3.948703 15 S 5.012489 2.516235 5.696770 4.204478 2.342066 16 O 6.346787 2.802083 6.850158 5.009028 2.936855 17 O 4.556723 2.874908 5.777635 4.777400 2.895544 18 H 4.615051 2.114523 6.008913 4.924027 2.683444 19 H 4.874944 1.792989 4.770473 2.452887 1.082561 11 12 13 14 15 11 C 0.000000 12 H 2.659763 0.000000 13 H 4.590552 2.495389 0.000000 14 H 1.083577 2.462749 4.774110 0.000000 15 S 3.102338 4.964221 5.992215 3.792814 0.000000 16 O 4.144026 6.297988 7.357556 4.842906 1.428017 17 O 2.077060 3.946659 5.462273 2.485729 1.453579 18 H 1.083706 3.718262 5.569952 1.811267 2.986328 19 H 3.962884 5.590229 5.934746 5.023199 2.801687 16 17 18 19 16 O 0.000000 17 O 2.597955 0.000000 18 H 3.688662 2.209736 0.000000 19 H 3.051511 3.723645 3.712594 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717286 -1.140857 -0.449455 2 6 0 1.563232 -1.555469 0.125148 3 6 0 0.582626 -0.605778 0.646147 4 6 0 0.885180 0.815888 0.514881 5 6 0 2.131027 1.196610 -0.141937 6 6 0 3.010562 0.270109 -0.590898 7 1 0 -1.251133 -0.467980 1.786010 8 1 0 3.456060 -1.850855 -0.821711 9 1 0 1.333477 -2.614417 0.236285 10 6 0 -0.635284 -1.042913 1.102114 11 6 0 -0.042535 1.767012 0.849613 12 1 0 2.329472 2.263960 -0.246271 13 1 0 3.948181 0.550603 -1.065510 14 1 0 0.065075 2.804756 0.556958 15 16 0 -1.982585 -0.169636 -0.603007 16 8 0 -3.255219 -0.646220 -0.164255 17 8 0 -1.453555 1.183523 -0.558485 18 1 0 -0.867041 1.595760 1.531728 19 1 0 -0.895104 -2.093698 1.118858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0142148 0.6915263 0.5924350 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 337.4040260892 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\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.014028 0.000051 0.005758 Ang= 1.74 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) = -0.372281067490E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099990 0.000144170 -0.000049797 2 6 -0.000155111 0.000041594 0.000121117 3 6 0.000540975 0.000195294 -0.000045303 4 6 0.000648945 -0.000624455 -0.000325198 5 6 -0.000182770 0.000017080 0.000168443 6 6 0.000068910 -0.000186386 -0.000034403 7 1 0.000090260 -0.000019121 0.000217447 8 1 -0.000002441 -0.000001200 -0.000001120 9 1 0.000003587 0.000002036 -0.000001195 10 6 -0.000399289 -0.000015521 -0.000085470 11 6 -0.000778836 0.000139321 -0.000355659 12 1 0.000000325 -0.000002466 -0.000003723 13 1 -0.000006748 0.000000427 -0.000003593 14 1 0.000130823 0.000189293 0.000195065 15 16 -0.000181504 -0.000512649 -0.000277095 16 8 -0.000105443 -0.000014593 0.000028546 17 8 0.000219822 0.000738873 0.000211007 18 1 -0.000075502 0.000017041 0.000100630 19 1 0.000084008 -0.000108739 0.000140303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778836 RMS 0.000250286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000896177 RMS 0.000206844 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.08558 0.00704 0.00843 0.00906 0.01119 Eigenvalues --- 0.01654 0.01952 0.02275 0.02287 0.02470 Eigenvalues --- 0.02601 0.02784 0.03047 0.03260 0.04315 Eigenvalues --- 0.04960 0.06419 0.07030 0.07881 0.08449 Eigenvalues --- 0.10270 0.10708 0.10937 0.10974 0.11184 Eigenvalues --- 0.11213 0.14177 0.14846 0.15029 0.16482 Eigenvalues --- 0.19924 0.23544 0.25799 0.26251 0.26370 Eigenvalues --- 0.26656 0.27390 0.27500 0.27948 0.28061 Eigenvalues --- 0.29225 0.40530 0.41567 0.42422 0.45475 Eigenvalues --- 0.49604 0.61659 0.63753 0.66960 0.70737 Eigenvalues --- 0.85333 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R19 D27 1 -0.71084 -0.30420 -0.25407 0.21288 0.18825 A28 R7 D26 D30 R9 1 -0.16208 0.15680 0.14201 0.14013 0.13851 RFO step: Lambda0=1.547524055D-07 Lambda=-1.20632877D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323305 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55910 0.00007 0.00000 0.00012 0.00012 2.55922 R2 2.73641 -0.00015 0.00000 -0.00015 -0.00015 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76116 -0.00011 0.00000 -0.00014 -0.00014 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75790 -0.00011 0.00000 -0.00024 -0.00024 2.75767 R7 2.59264 0.00034 0.00000 -0.00011 -0.00011 2.59253 R8 2.75699 -0.00013 0.00000 -0.00055 -0.00055 2.75644 R9 2.58923 0.00090 0.00000 0.00094 0.00094 2.59017 R10 2.55886 0.00010 0.00000 0.00022 0.00022 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.05062 0.00008 0.00000 -0.00012 -0.00012 2.05050 R14 2.04574 0.00009 0.00000 0.00007 0.00007 2.04582 R15 2.04766 0.00014 0.00000 0.00038 0.00038 2.04804 R16 3.92507 0.00001 0.00000 -0.00212 -0.00212 3.92295 R17 2.04791 0.00012 0.00000 0.00048 0.00048 2.04839 R18 2.69856 0.00011 0.00000 -0.00025 -0.00025 2.69831 R19 2.74687 0.00061 0.00000 0.00095 0.00095 2.74782 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12116 0.00001 0.00000 -0.00009 -0.00009 2.12107 A3 2.05329 0.00002 0.00000 0.00002 0.00003 2.05332 A4 2.12260 0.00002 0.00000 -0.00015 -0.00015 2.12245 A5 2.11844 -0.00002 0.00000 0.00001 0.00001 2.11846 A6 2.04197 -0.00001 0.00000 0.00014 0.00014 2.04211 A7 2.05099 0.00002 0.00000 -0.00002 -0.00002 2.05097 A8 2.10270 -0.00008 0.00000 0.00044 0.00044 2.10314 A9 2.12269 0.00007 0.00000 -0.00028 -0.00028 2.12241 A10 2.06205 -0.00002 0.00000 0.00031 0.00031 2.06236 A11 2.11049 0.00024 0.00000 -0.00048 -0.00048 2.11001 A12 2.10253 -0.00021 0.00000 0.00050 0.00050 2.10303 A13 2.12396 0.00004 0.00000 -0.00017 -0.00017 2.12380 A14 2.04186 -0.00002 0.00000 0.00022 0.00022 2.04208 A15 2.11731 -0.00002 0.00000 -0.00005 -0.00005 2.11726 A16 2.09759 -0.00003 0.00000 -0.00002 -0.00002 2.09757 A17 2.05838 0.00002 0.00000 0.00008 0.00008 2.05845 A18 2.12722 0.00001 0.00000 -0.00006 -0.00006 2.12716 A19 2.14652 -0.00008 0.00000 0.00001 0.00001 2.14654 A20 2.12641 -0.00006 0.00000 -0.00015 -0.00015 2.12625 A21 1.94799 0.00003 0.00000 -0.00004 -0.00004 1.94795 A22 2.13127 -0.00005 0.00000 0.00020 0.00019 2.13146 A23 1.67030 0.00074 0.00000 0.00296 0.00296 1.67326 A24 2.16423 0.00002 0.00000 -0.00002 -0.00003 2.16421 A25 1.72481 -0.00041 0.00000 0.00318 0.00317 1.72799 A26 1.97893 -0.00002 0.00000 -0.00086 -0.00087 1.97806 A27 1.43585 -0.00003 0.00000 -0.00156 -0.00155 1.43430 A28 2.24672 -0.00006 0.00000 -0.00003 -0.00003 2.24669 A29 2.12883 0.00065 0.00000 -0.00086 -0.00086 2.12797 D1 -0.02027 0.00004 0.00000 0.00014 0.00014 -0.02013 D2 -3.14143 0.00008 0.00000 0.00008 0.00008 -3.14135 D3 3.12228 -0.00001 0.00000 0.00005 0.00005 3.12233 D4 0.00112 0.00003 0.00000 -0.00001 -0.00001 0.00112 D5 0.00511 -0.00003 0.00000 -0.00022 -0.00022 0.00489 D6 -3.13454 -0.00004 0.00000 -0.00021 -0.00021 -3.13474 D7 -3.13741 0.00001 0.00000 -0.00013 -0.00013 -3.13754 D8 0.00613 0.00001 0.00000 -0.00012 -0.00012 0.00601 D9 0.00941 0.00003 0.00000 0.00054 0.00054 0.00995 D10 3.02790 0.00016 0.00000 0.00177 0.00177 3.02966 D11 3.13142 -0.00001 0.00000 0.00059 0.00059 3.13202 D12 -0.13327 0.00013 0.00000 0.00182 0.00182 -0.13146 D13 0.01533 -0.00010 0.00000 -0.00111 -0.00111 0.01423 D14 3.02098 0.00001 0.00000 0.00173 0.00173 3.02272 D15 -3.00165 -0.00023 0.00000 -0.00240 -0.00240 -3.00406 D16 0.00399 -0.00012 0.00000 0.00044 0.00044 0.00443 D17 2.77103 -0.00026 0.00000 0.00068 0.00068 2.77171 D18 0.03260 0.00008 0.00000 0.00125 0.00125 0.03385 D19 -0.49881 -0.00012 0.00000 0.00198 0.00198 -0.49684 D20 3.04594 0.00022 0.00000 0.00255 0.00255 3.04849 D21 -0.03073 0.00012 0.00000 0.00108 0.00108 -0.02965 D22 3.12244 0.00007 0.00000 0.00065 0.00065 3.12309 D23 -3.03702 -0.00003 0.00000 -0.00167 -0.00167 -3.03870 D24 0.11614 -0.00007 0.00000 -0.00210 -0.00210 0.11404 D25 -2.89502 -0.00046 0.00000 -0.00902 -0.00902 -2.90404 D26 -1.07704 -0.00047 0.00000 -0.00314 -0.00313 -1.08018 D27 0.39786 -0.00002 0.00000 -0.00303 -0.00304 0.39483 D28 0.10748 -0.00033 0.00000 -0.00613 -0.00613 0.10135 D29 1.92546 -0.00034 0.00000 -0.00024 -0.00024 1.92522 D30 -2.88282 0.00011 0.00000 -0.00014 -0.00014 -2.88296 D31 0.02085 -0.00005 0.00000 -0.00041 -0.00041 0.02044 D32 -3.12276 -0.00004 0.00000 -0.00042 -0.00042 -3.12319 D33 -3.13281 0.00000 0.00000 0.00004 0.00004 -3.13277 D34 0.00676 0.00000 0.00000 0.00003 0.00003 0.00678 D35 0.99463 -0.00006 0.00000 -0.00428 -0.00428 0.99035 D36 -3.12804 -0.00003 0.00000 -0.00261 -0.00260 -3.13064 D37 -1.16284 -0.00002 0.00000 -0.00392 -0.00392 -1.16676 D38 1.81437 0.00003 0.00000 0.00439 0.00439 1.81875 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.012286 0.001800 NO RMS Displacement 0.003235 0.001200 NO Predicted change in Energy=-5.954273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738552 -1.092349 -0.476623 2 6 0 1.593910 -1.541803 0.090708 3 6 0 0.596339 -0.622851 0.633944 4 6 0 0.870862 0.806803 0.532634 5 6 0 2.107785 1.226026 -0.116918 6 6 0 3.004261 0.326710 -0.587485 7 1 0 -1.236227 -0.543993 1.781107 8 1 0 3.490095 -1.779616 -0.865594 9 1 0 1.384938 -2.607170 0.178953 10 6 0 -0.611272 -1.092917 1.084327 11 6 0 -0.074383 1.732132 0.891783 12 1 0 2.285408 2.299030 -0.198134 13 1 0 3.935331 0.635693 -1.057221 14 1 0 0.015457 2.779655 0.628728 15 16 0 -1.981705 -0.201795 -0.604317 16 8 0 -3.243755 -0.715278 -0.177216 17 8 0 -1.479998 1.160686 -0.524975 18 1 0 -0.894255 1.528817 1.571082 19 1 0 -0.849935 -2.148877 1.081274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458224 1.461070 0.000000 4 C 2.848447 2.496808 1.459294 0.000000 5 C 2.429427 2.822774 2.503320 1.458645 0.000000 6 C 1.447970 2.437288 2.862105 2.456939 1.354205 7 H 4.604010 3.444235 2.163447 2.796991 4.232952 8 H 1.090161 2.136957 3.458402 3.937638 3.391929 9 H 2.134651 1.089249 2.183215 3.470530 3.911961 10 C 3.695658 2.460001 1.371908 2.471846 3.770114 11 C 4.214598 3.760795 2.462173 1.370660 2.456721 12 H 3.432834 3.913260 3.476018 2.182133 1.090635 13 H 2.180711 3.397275 3.948777 3.456572 2.138361 14 H 4.861015 4.632060 3.451739 2.152463 2.710644 15 S 4.805228 3.881199 2.890829 3.232192 4.358917 16 O 6.001651 4.915072 3.925920 4.444174 5.693090 17 O 4.782747 4.139013 2.972419 2.601982 3.611505 18 H 4.925535 4.220329 2.780247 2.171477 3.457350 19 H 4.052226 2.705945 2.149550 3.463841 4.644754 6 7 8 9 10 6 C 0.000000 7 H 4.934581 0.000000 8 H 2.179447 5.556070 0.000000 9 H 3.437628 3.700555 2.491508 0.000000 10 C 4.228756 1.085076 4.592925 2.664117 0.000000 11 C 3.693440 2.705831 5.303419 4.633281 2.882053 12 H 2.135039 4.939847 4.304896 5.002384 4.641204 13 H 1.087664 6.016043 2.463468 4.306831 5.314689 14 H 4.053279 3.733809 5.923940 5.576349 3.949326 15 S 5.013926 2.522516 5.700735 4.211131 2.350256 16 O 6.347579 2.809721 6.852110 5.013074 2.943479 17 O 4.561579 2.878084 5.784741 4.785406 2.902286 18 H 4.615506 2.111302 6.008797 4.923325 2.681511 19 H 4.875255 1.792942 4.771007 2.453339 1.082599 11 12 13 14 15 11 C 0.000000 12 H 2.660434 0.000000 13 H 4.591144 2.495389 0.000000 14 H 1.083778 2.463206 4.775397 0.000000 15 S 3.101011 4.962596 5.993148 3.794483 0.000000 16 O 4.144574 6.297470 7.357907 4.846294 1.427883 17 O 2.075936 3.947270 5.466690 2.487665 1.454083 18 H 1.083962 3.719356 5.570507 1.811133 2.984950 19 H 3.962274 5.590272 5.935129 5.024354 2.813050 16 17 18 19 16 O 0.000000 17 O 2.598271 0.000000 18 H 3.689534 2.207277 0.000000 19 H 3.060944 3.732321 3.710432 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719822 -1.137911 -0.451738 2 6 0 1.567065 -1.555085 0.123759 3 6 0 0.585211 -0.607453 0.645948 4 6 0 0.884674 0.814701 0.514277 5 6 0 2.129238 1.198283 -0.142663 6 6 0 3.010296 0.273599 -0.592741 7 1 0 -1.246635 -0.472085 1.788978 8 1 0 3.459596 -1.846351 -0.824965 9 1 0 1.339498 -2.614513 0.234621 10 6 0 -0.630769 -1.046650 1.104892 11 6 0 -0.044602 1.763840 0.852346 12 1 0 2.325589 2.266041 -0.246699 13 1 0 3.946988 0.556169 -1.067901 14 1 0 0.063683 2.803745 0.566957 15 16 0 -1.984103 -0.168331 -0.604128 16 8 0 -3.255251 -0.650481 -0.167592 17 8 0 -1.458807 1.186607 -0.553476 18 1 0 -0.868441 1.589468 1.534883 19 1 0 -0.887786 -2.098120 1.124239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116772 0.6907878 0.5919407 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 337.3170686761 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\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000866 -0.000201 -0.000498 Ang= -0.12 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) = -0.372756459763E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001499 -0.000001828 0.000001937 2 6 0.000003428 -0.000003807 -0.000006420 3 6 -0.000052836 -0.000000314 -0.000015878 4 6 0.000010937 0.000030444 0.000027591 5 6 0.000000708 -0.000006602 -0.000001410 6 6 -0.000002149 0.000001419 -0.000000011 7 1 -0.000010489 -0.000008553 -0.000035961 8 1 -0.000000289 -0.000000035 0.000000133 9 1 -0.000000602 -0.000000044 -0.000000366 10 6 -0.000006273 0.000035753 -0.000016876 11 6 -0.000056688 -0.000002705 -0.000037383 12 1 0.000000668 -0.000000290 0.000000206 13 1 0.000000183 0.000000334 0.000000503 14 1 0.000027700 -0.000003308 -0.000008610 15 16 0.000062250 -0.000034672 0.000074406 16 8 0.000021288 0.000001100 0.000000206 17 8 0.000008093 -0.000036513 0.000046014 18 1 0.000017521 0.000000576 0.000005393 19 1 -0.000021951 0.000029043 -0.000033477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074406 RMS 0.000023283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000331988 RMS 0.000077132 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.08258 0.00420 0.00731 0.00899 0.01116 Eigenvalues --- 0.01654 0.01660 0.02184 0.02280 0.02384 Eigenvalues --- 0.02629 0.02770 0.03045 0.03254 0.04318 Eigenvalues --- 0.04962 0.06458 0.07031 0.07891 0.08468 Eigenvalues --- 0.10280 0.10717 0.10945 0.11122 0.11208 Eigenvalues --- 0.11332 0.14180 0.14846 0.15028 0.16482 Eigenvalues --- 0.19981 0.23691 0.25821 0.26251 0.26371 Eigenvalues --- 0.26659 0.27396 0.27500 0.27956 0.28061 Eigenvalues --- 0.29213 0.40532 0.41576 0.42481 0.45474 Eigenvalues --- 0.49680 0.61878 0.63753 0.66986 0.70763 Eigenvalues --- 0.86502 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R19 A28 1 -0.72860 -0.29138 -0.24821 0.21561 -0.16323 D27 R7 R9 A25 R6 1 0.16143 0.15499 0.13911 0.13894 -0.13631 RFO step: Lambda0=7.010106064D-07 Lambda=-1.33855215D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156601 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00005 -0.00005 2.55917 R2 2.73627 0.00002 0.00000 0.00007 0.00007 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00006 0.00006 2.76108 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75767 -0.00006 0.00000 0.00018 0.00018 2.75785 R7 2.59253 -0.00001 0.00000 -0.00012 -0.00012 2.59241 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59017 -0.00009 0.00000 -0.00029 -0.00029 2.58988 R10 2.55908 0.00001 0.00000 -0.00007 -0.00007 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05050 R14 2.04582 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92295 -0.00013 0.00000 0.00342 0.00342 3.92637 R17 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04831 R18 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 R19 2.74782 0.00000 0.00000 -0.00030 -0.00030 2.74752 A1 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00002 0.00002 2.12247 A5 2.11846 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.05097 0.00001 0.00000 0.00003 0.00003 2.05100 A8 2.10314 0.00006 0.00000 -0.00010 -0.00010 2.10305 A9 2.12241 -0.00008 0.00000 0.00007 0.00007 2.12248 A10 2.06236 0.00003 0.00000 -0.00013 -0.00013 2.06224 A11 2.11001 -0.00019 0.00000 0.00019 0.00019 2.11020 A12 2.10303 0.00016 0.00000 -0.00001 -0.00001 2.10302 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00005 -0.00005 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05842 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14654 0.00002 0.00000 0.00013 0.00013 2.14667 A20 2.12625 0.00001 0.00000 0.00015 0.00015 2.12641 A21 1.94795 -0.00001 0.00000 -0.00004 -0.00004 1.94792 A22 2.13146 0.00003 0.00000 -0.00035 -0.00035 2.13111 A23 1.67326 -0.00031 0.00000 -0.00025 -0.00025 1.67301 A24 2.16421 -0.00003 0.00000 0.00035 0.00035 2.16456 A25 1.72799 0.00025 0.00000 0.00214 0.00214 1.73012 A26 1.97806 0.00001 0.00000 0.00005 0.00005 1.97811 A27 1.43430 0.00001 0.00000 -0.00213 -0.00213 1.43217 A28 2.24669 0.00001 0.00000 0.00038 0.00038 2.24708 A29 2.12797 -0.00033 0.00000 0.00031 0.00031 2.12828 D1 -0.02013 -0.00002 0.00000 -0.00017 -0.00017 -0.02030 D2 -3.14135 -0.00003 0.00000 -0.00026 -0.00026 3.14157 D3 3.12233 0.00000 0.00000 -0.00006 -0.00006 3.12228 D4 0.00112 -0.00001 0.00000 -0.00015 -0.00015 0.00097 D5 0.00489 0.00001 0.00000 -0.00003 -0.00003 0.00486 D6 -3.13474 0.00002 0.00000 0.00004 0.00004 -3.13471 D7 -3.13754 -0.00001 0.00000 -0.00014 -0.00014 -3.13768 D8 0.00601 0.00000 0.00000 -0.00007 -0.00007 0.00593 D9 0.00995 -0.00001 0.00000 0.00027 0.00027 0.01022 D10 3.02966 -0.00006 0.00000 0.00035 0.00035 3.03001 D11 3.13202 0.00001 0.00000 0.00036 0.00036 3.13238 D12 -0.13146 -0.00005 0.00000 0.00044 0.00044 -0.13101 D13 0.01423 0.00003 0.00000 -0.00019 -0.00019 0.01404 D14 3.02272 0.00000 0.00000 0.00025 0.00025 3.02297 D15 -3.00406 0.00008 0.00000 -0.00026 -0.00026 -3.00431 D16 0.00443 0.00005 0.00000 0.00018 0.00018 0.00462 D17 2.77171 0.00005 0.00000 0.00069 0.00069 2.77240 D18 0.03385 -0.00001 0.00000 -0.00007 -0.00007 0.03377 D19 -0.49684 0.00000 0.00000 0.00077 0.00077 -0.49607 D20 3.04849 -0.00006 0.00000 0.00001 0.00001 3.04849 D21 -0.02965 -0.00004 0.00000 0.00000 0.00000 -0.02965 D22 3.12309 -0.00003 0.00000 -0.00005 -0.00005 3.12304 D23 -3.03870 0.00002 0.00000 -0.00045 -0.00045 -3.03914 D24 0.11404 0.00003 0.00000 -0.00050 -0.00050 0.11354 D25 -2.90404 0.00012 0.00000 -0.00091 -0.00091 -2.90496 D26 -1.08018 0.00023 0.00000 0.00141 0.00141 -1.07877 D27 0.39483 0.00003 0.00000 -0.00132 -0.00132 0.39351 D28 0.10135 0.00007 0.00000 -0.00047 -0.00047 0.10088 D29 1.92522 0.00018 0.00000 0.00185 0.00185 1.92707 D30 -2.88296 -0.00001 0.00000 -0.00088 -0.00088 -2.88384 D31 0.02044 0.00002 0.00000 0.00011 0.00011 0.02055 D32 -3.12319 0.00001 0.00000 0.00005 0.00005 -3.12314 D33 -3.13277 0.00000 0.00000 0.00017 0.00017 -3.13261 D34 0.00678 0.00000 0.00000 0.00010 0.00010 0.00688 D35 0.99035 -0.00002 0.00000 -0.00342 -0.00342 0.98693 D36 -3.13064 -0.00002 0.00000 -0.00335 -0.00335 -3.13399 D37 -1.16676 -0.00003 0.00000 -0.00373 -0.00373 -1.17049 D38 1.81875 -0.00002 0.00000 0.00384 0.00384 1.82259 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008988 0.001800 NO RMS Displacement 0.001565 0.001200 NO Predicted change in Energy=-3.188066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738049 -1.092422 -0.476840 2 6 0 1.593210 -1.541509 0.090322 3 6 0 0.596025 -0.622259 0.633853 4 6 0 0.871012 0.807415 0.532710 5 6 0 2.108189 1.226171 -0.116821 6 6 0 3.004320 0.326587 -0.587432 7 1 0 -1.236629 -0.542905 1.780880 8 1 0 3.489314 -1.779901 -0.865978 9 1 0 1.383691 -2.606809 0.178155 10 6 0 -0.611552 -1.092074 1.084395 11 6 0 -0.073503 1.733085 0.892319 12 1 0 2.286202 2.299119 -0.197994 13 1 0 3.935541 0.635266 -1.057085 14 1 0 0.017515 2.780669 0.629906 15 16 0 -1.980904 -0.203490 -0.603955 16 8 0 -3.242443 -0.720034 -0.179116 17 8 0 -1.482019 1.159788 -0.523466 18 1 0 -0.893970 1.530138 1.570937 19 1 0 -0.850639 -2.147931 1.081266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458243 1.461103 0.000000 4 C 2.848579 2.496942 1.459389 0.000000 5 C 2.429447 2.822794 2.503367 1.458717 0.000000 6 C 1.448005 2.437287 2.862120 2.457014 1.354171 7 H 4.604056 3.444297 2.163467 2.797041 4.233049 8 H 1.090163 2.136949 3.458431 3.937771 3.391934 9 H 2.134636 1.089255 2.183235 3.470659 3.911987 10 C 3.695576 2.459908 1.371845 2.471924 3.770169 11 C 4.214607 3.760864 2.462259 1.370508 2.456645 12 H 3.432852 3.913283 3.476078 2.182172 1.090640 13 H 2.180729 3.397265 3.948798 3.456649 2.138336 14 H 4.860764 4.631974 3.451755 2.152123 2.710162 15 S 4.803631 3.878994 2.889308 3.232237 4.359118 16 O 5.999467 4.912327 3.924834 4.445257 5.693932 17 O 4.783680 4.138933 2.972095 2.603157 3.613773 18 H 4.925726 4.220580 2.780473 2.171498 3.457438 19 H 4.052218 2.705940 2.149579 3.463967 4.644851 6 7 8 9 10 6 C 0.000000 7 H 4.934629 0.000000 8 H 2.179473 5.556127 0.000000 9 H 3.437641 3.700608 2.491513 0.000000 10 C 4.228728 1.085080 4.592838 2.663961 0.000000 11 C 3.693359 2.706017 5.303428 4.633370 2.882345 12 H 2.135003 4.939977 4.304891 5.002413 4.641303 13 H 1.087671 6.016101 2.463468 4.306832 5.314668 14 H 4.052830 3.734134 5.923669 5.576328 3.949737 15 S 5.013353 2.521226 5.698860 4.208103 2.348452 16 O 6.346983 2.810027 6.849208 5.008860 2.942186 17 O 4.563502 2.875655 5.785606 4.784539 2.900657 18 H 4.615600 2.111634 6.009001 4.923608 2.681880 19 H 4.875295 1.792919 4.770995 2.453244 1.082593 11 12 13 14 15 11 C 0.000000 12 H 2.660336 0.000000 13 H 4.591059 2.495348 0.000000 14 H 1.083779 2.462570 4.774894 0.000000 15 S 3.102795 4.963472 5.992759 3.797538 0.000000 16 O 4.148246 6.299330 7.357386 4.851470 1.427861 17 O 2.077747 3.950127 5.468988 2.491210 1.453923 18 H 1.083916 3.719401 5.570590 1.811124 2.986142 19 H 3.962565 5.590396 5.935170 5.024790 2.810394 16 17 18 19 16 O 0.000000 17 O 2.598346 0.000000 18 H 3.693411 2.206691 0.000000 19 H 3.057479 3.730256 3.710775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718314 -1.140215 -0.450693 2 6 0 1.565048 -1.555361 0.125189 3 6 0 0.584383 -0.605979 0.646524 4 6 0 0.885470 0.815780 0.513240 5 6 0 2.130567 1.197054 -0.144193 6 6 0 3.010500 0.270828 -0.593193 7 1 0 -1.247384 -0.467193 1.789309 8 1 0 3.457211 -1.849935 -0.823230 9 1 0 1.336072 -2.614395 0.236962 10 6 0 -0.631901 -1.043353 1.106215 11 6 0 -0.042279 1.766438 0.850617 12 1 0 2.328177 2.264458 -0.249519 13 1 0 3.947549 0.551734 -1.068650 14 1 0 0.068025 2.805952 0.564572 15 16 0 -1.983547 -0.168604 -0.603491 16 8 0 -3.254616 -0.652289 -0.168498 17 8 0 -1.459946 1.186840 -0.553420 18 1 0 -0.866822 1.593954 1.532712 19 1 0 -0.890199 -2.094479 1.126801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110186 0.6909592 0.5919799 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 337.3175215854 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\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000648 -0.000010 0.000221 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) = -0.372765854166E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000454 0.000001218 -0.000005009 2 6 -0.000003412 0.000001170 0.000000912 3 6 0.000014631 0.000003201 -0.000012711 4 6 0.000017637 -0.000013250 0.000028791 5 6 -0.000002208 0.000001254 -0.000003965 6 6 0.000000292 -0.000001145 -0.000001089 7 1 0.000007763 0.000000072 0.000017813 8 1 0.000000476 0.000000179 0.000000506 9 1 0.000002617 -0.000000234 0.000005575 10 6 -0.000005029 -0.000010163 0.000005881 11 6 0.000008928 0.000017828 0.000030969 12 1 0.000001275 0.000000110 0.000003802 13 1 0.000000261 -0.000000322 0.000000032 14 1 -0.000024211 -0.000003013 -0.000029614 15 16 -0.000040559 0.000011898 -0.000042138 16 8 -0.000004010 -0.000002847 0.000011018 17 8 0.000014823 0.000009849 -0.000019377 18 1 0.000007116 -0.000006792 0.000007550 19 1 0.000004062 -0.000009010 0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042138 RMS 0.000013141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000130395 RMS 0.000027041 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.08952 0.00615 0.00746 0.00896 0.01116 Eigenvalues --- 0.01644 0.01923 0.02243 0.02277 0.02414 Eigenvalues --- 0.02561 0.02779 0.03044 0.03263 0.04314 Eigenvalues --- 0.04961 0.06457 0.07036 0.07899 0.08470 Eigenvalues --- 0.10282 0.10717 0.10945 0.11126 0.11208 Eigenvalues --- 0.11346 0.14180 0.14846 0.15029 0.16482 Eigenvalues --- 0.19988 0.23796 0.25839 0.26251 0.26373 Eigenvalues --- 0.26667 0.27398 0.27500 0.27958 0.28061 Eigenvalues --- 0.29279 0.40536 0.41577 0.42509 0.45476 Eigenvalues --- 0.49689 0.61940 0.63753 0.66987 0.70770 Eigenvalues --- 0.86718 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R19 D27 1 -0.73571 -0.28247 -0.23843 0.21378 0.17054 A28 R7 D30 R9 R6 1 -0.15947 0.15359 0.13889 0.13800 -0.13543 RFO step: Lambda0=7.047529799D-08 Lambda=-3.25997281D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069831 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00002 0.00000 -0.00002 -0.00002 2.75783 R7 2.59241 0.00001 0.00000 0.00002 0.00002 2.59243 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58988 0.00003 0.00000 0.00006 0.00006 2.58995 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00001 0.00000 -0.00001 -0.00001 2.05050 R14 2.04580 0.00001 0.00000 0.00000 0.00000 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92637 0.00005 0.00000 -0.00060 -0.00060 3.92577 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 R19 2.74752 0.00001 0.00000 0.00004 0.00004 2.74755 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.05100 0.00000 0.00000 -0.00002 -0.00002 2.05098 A8 2.10305 -0.00002 0.00000 -0.00002 -0.00002 2.10302 A9 2.12248 0.00003 0.00000 0.00004 0.00004 2.12252 A10 2.06224 -0.00001 0.00000 0.00002 0.00002 2.06225 A11 2.11020 0.00006 0.00000 -0.00005 -0.00005 2.11015 A12 2.10302 -0.00005 0.00000 -0.00003 -0.00003 2.10299 A13 2.12386 0.00001 0.00000 0.00001 0.00001 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.14667 -0.00001 0.00000 -0.00005 -0.00005 2.14662 A20 2.12641 -0.00001 0.00000 -0.00004 -0.00004 2.12637 A21 1.94792 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.13111 -0.00001 0.00000 0.00010 0.00010 2.13121 A23 1.67301 0.00011 0.00000 0.00001 0.00001 1.67302 A24 2.16456 0.00000 0.00000 -0.00018 -0.00018 2.16438 A25 1.73012 -0.00010 0.00000 -0.00120 -0.00120 1.72892 A26 1.97811 0.00000 0.00000 0.00012 0.00012 1.97823 A27 1.43217 0.00000 0.00000 0.00083 0.00083 1.43300 A28 2.24708 -0.00001 0.00000 -0.00015 -0.00015 2.24693 A29 2.12828 0.00013 0.00000 -0.00003 -0.00003 2.12825 D1 -0.02030 0.00001 0.00000 0.00017 0.00017 -0.02013 D2 3.14157 0.00001 0.00000 0.00027 0.00027 -3.14134 D3 3.12228 0.00000 0.00000 0.00006 0.00006 3.12233 D4 0.00097 0.00000 0.00000 0.00016 0.00016 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00486 D6 -3.13471 0.00000 0.00000 -0.00008 -0.00008 -3.13479 D7 -3.13768 0.00000 0.00000 0.00010 0.00010 -3.13758 D8 0.00593 0.00000 0.00000 0.00003 0.00003 0.00596 D9 0.01022 0.00000 0.00000 -0.00020 -0.00020 0.01002 D10 3.03001 0.00002 0.00000 -0.00024 -0.00024 3.02977 D11 3.13238 -0.00001 0.00000 -0.00030 -0.00030 3.13208 D12 -0.13101 0.00001 0.00000 -0.00034 -0.00034 -0.13135 D13 0.01404 -0.00001 0.00000 0.00008 0.00008 0.01412 D14 3.02297 -0.00001 0.00000 -0.00045 -0.00045 3.02252 D15 -3.00431 -0.00002 0.00000 0.00013 0.00013 -3.00419 D16 0.00462 -0.00002 0.00000 -0.00040 -0.00040 0.00421 D17 2.77240 -0.00002 0.00000 -0.00028 -0.00028 2.77212 D18 0.03377 0.00000 0.00000 -0.00016 -0.00016 0.03361 D19 -0.49607 -0.00001 0.00000 -0.00033 -0.00033 -0.49639 D20 3.04849 0.00001 0.00000 -0.00021 -0.00021 3.04828 D21 -0.02965 0.00001 0.00000 0.00008 0.00008 -0.02957 D22 3.12304 0.00001 0.00000 0.00015 0.00015 3.12318 D23 -3.03914 0.00000 0.00000 0.00060 0.00060 -3.03854 D24 0.11354 0.00000 0.00000 0.00067 0.00067 0.11421 D25 -2.90496 -0.00001 0.00000 0.00125 0.00125 -2.90370 D26 -1.07877 -0.00007 0.00000 -0.00016 -0.00016 -1.07893 D27 0.39351 0.00001 0.00000 0.00085 0.00085 0.39436 D28 0.10088 -0.00001 0.00000 0.00072 0.00072 0.10160 D29 1.92707 -0.00006 0.00000 -0.00070 -0.00070 1.92637 D30 -2.88384 0.00001 0.00000 0.00031 0.00031 -2.88353 D31 0.02055 0.00000 0.00000 -0.00012 -0.00012 0.02044 D32 -3.12314 0.00000 0.00000 -0.00004 -0.00004 -3.12318 D33 -3.13261 0.00000 0.00000 -0.00019 -0.00019 -3.13280 D34 0.00688 0.00000 0.00000 -0.00011 -0.00011 0.00677 D35 0.98693 0.00001 0.00000 0.00166 0.00166 0.98860 D36 -3.13399 0.00000 0.00000 0.00149 0.00149 -3.13250 D37 -1.17049 0.00002 0.00000 0.00182 0.00182 -1.16867 D38 1.82259 -0.00002 0.00000 -0.00229 -0.00229 1.82030 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003392 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-1.277612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738169 -1.092358 -0.476868 2 6 0 1.593416 -1.541555 0.090387 3 6 0 0.596138 -0.622417 0.633936 4 6 0 0.871067 0.807269 0.532928 5 6 0 2.108210 1.226155 -0.116568 6 6 0 3.004350 0.326670 -0.587362 7 1 0 -1.236488 -0.543420 1.780994 8 1 0 3.489471 -1.779764 -0.866062 9 1 0 1.384081 -2.606879 0.178369 10 6 0 -0.611460 -1.092376 1.084304 11 6 0 -0.073765 1.732840 0.892081 12 1 0 2.286224 2.299120 -0.197500 13 1 0 3.935534 0.635446 -1.057023 14 1 0 0.016595 2.780263 0.628797 15 16 0 -1.981402 -0.203139 -0.604048 16 8 0 -3.243018 -0.718239 -0.177645 17 8 0 -1.481170 1.159716 -0.524413 18 1 0 -0.894054 1.529819 1.570890 19 1 0 -0.850489 -2.148247 1.080859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461104 0.000000 4 C 2.848568 2.496919 1.459380 0.000000 5 C 2.429438 2.822776 2.503365 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604039 3.444240 2.163446 2.797109 4.233100 8 H 1.090162 2.136951 3.458442 3.937759 3.391927 9 H 2.134634 1.089255 2.183228 3.470634 3.911969 10 C 3.695575 2.459901 1.371855 2.471953 3.770184 11 C 4.214587 3.760835 2.462245 1.370541 2.456648 12 H 3.432845 3.913266 3.476069 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.860726 4.631886 3.451686 2.152213 2.710290 15 S 4.804293 3.879810 2.890002 3.232679 4.359523 16 O 6.000341 4.913327 3.925170 4.444973 5.693859 17 O 4.782982 4.138590 2.972033 2.602923 3.613087 18 H 4.925664 4.220514 2.780409 2.171427 3.457356 19 H 4.052145 2.705879 2.149564 3.463965 4.644816 6 7 8 9 10 6 C 0.000000 7 H 4.934661 0.000000 8 H 2.179468 5.556090 0.000000 9 H 3.437634 3.700494 2.491510 0.000000 10 C 4.228741 1.085076 4.592827 2.663948 0.000000 11 C 3.693354 2.706187 5.303405 4.633343 2.882345 12 H 2.135008 4.940037 4.304890 5.002396 4.641319 13 H 1.087670 6.016134 2.463468 4.306828 5.314678 14 H 4.052881 3.734253 5.923624 5.576218 3.949592 15 S 5.013851 2.521728 5.699547 4.209111 2.349046 16 O 6.347386 2.809447 6.850340 5.010364 2.942379 17 O 4.562655 2.876707 5.784854 4.784433 2.901084 18 H 4.615537 2.111805 6.008940 4.923543 2.681889 19 H 4.875240 1.792946 4.770904 2.453188 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462820 4.774967 0.000000 15 S 3.102498 4.963790 5.993207 3.796391 0.000000 16 O 4.146838 6.298997 7.357810 4.849221 1.427874 17 O 2.077430 3.949477 5.468017 2.489853 1.453941 18 H 1.083915 3.719300 5.570525 1.811196 2.985937 19 H 3.962547 5.590371 5.935107 5.024581 2.810929 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 3.691716 2.207255 0.000000 19 H 3.058260 3.730587 3.710821 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718738 -1.139539 -0.451121 2 6 0 1.565620 -1.555283 0.124632 3 6 0 0.584632 -0.606438 0.646342 4 6 0 0.885365 0.815457 0.513801 5 6 0 2.130377 1.197403 -0.143385 6 6 0 3.010539 0.271648 -0.592918 7 1 0 -1.247194 -0.468879 1.789142 8 1 0 3.457841 -1.848873 -0.823979 9 1 0 1.337048 -2.614436 0.236102 10 6 0 -0.631601 -1.044413 1.105625 11 6 0 -0.042922 1.765672 0.851081 12 1 0 2.327765 2.264916 -0.248014 13 1 0 3.947513 0.553051 -1.068226 14 1 0 0.066513 2.805161 0.564609 15 16 0 -1.983936 -0.168571 -0.603793 16 8 0 -3.254973 -0.651231 -0.167528 17 8 0 -1.459288 1.186496 -0.553973 18 1 0 -0.867282 1.592653 1.533259 19 1 0 -0.889618 -2.095624 1.125443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113523 0.6908582 0.5919454 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 337.3162946660 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\Xylylene-SO2_Opt_Freq_TS_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000002 -0.000046 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778252932E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000991 0.000001489 -0.000000442 2 6 -0.000001311 0.000000212 0.000000806 3 6 0.000002293 0.000002284 -0.000002619 4 6 0.000007741 -0.000007415 0.000000452 5 6 -0.000002408 0.000000746 0.000002326 6 6 0.000000549 -0.000002214 -0.000000551 7 1 0.000000274 -0.000000741 -0.000001243 8 1 -0.000000036 0.000000000 0.000000001 9 1 0.000000006 0.000000039 -0.000000090 10 6 -0.000004994 0.000003073 -0.000001028 11 6 -0.000015345 0.000000493 -0.000012543 12 1 0.000000084 -0.000000060 0.000000025 13 1 -0.000000075 0.000000008 0.000000004 14 1 0.000002512 0.000001466 0.000002465 15 16 0.000001892 -0.000009880 0.000003976 16 8 0.000000626 -0.000000087 0.000000462 17 8 0.000006219 0.000009785 0.000005951 18 1 0.000001294 -0.000000239 0.000002861 19 1 -0.000000313 0.000001040 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015345 RMS 0.000003973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021693 RMS 0.000004421 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.08755 0.00552 0.00727 0.00880 0.01112 Eigenvalues --- 0.01665 0.01874 0.02240 0.02281 0.02426 Eigenvalues --- 0.02592 0.02777 0.03045 0.03252 0.04294 Eigenvalues --- 0.04962 0.06448 0.07027 0.07896 0.08473 Eigenvalues --- 0.10284 0.10717 0.10945 0.11135 0.11209 Eigenvalues --- 0.11417 0.14180 0.14846 0.15028 0.16483 Eigenvalues --- 0.19999 0.23820 0.25843 0.26251 0.26373 Eigenvalues --- 0.26666 0.27398 0.27500 0.27961 0.28061 Eigenvalues --- 0.29266 0.40536 0.41580 0.42516 0.45475 Eigenvalues --- 0.49707 0.61984 0.63753 0.66992 0.70774 Eigenvalues --- 0.86964 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R19 A28 1 -0.72191 -0.29118 -0.24731 0.21451 -0.16568 D27 R7 R9 R6 D30 1 0.16431 0.15385 0.13714 -0.13478 0.13116 RFO step: Lambda0=6.053556857D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00001 0.00001 2.75784 R7 2.59243 0.00000 0.00000 -0.00002 -0.00002 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00000 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92577 -0.00001 0.00000 0.00017 0.00017 3.92594 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 -0.00001 -0.00001 2.13121 A23 1.67302 -0.00001 0.00000 0.00004 0.00004 1.67307 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72892 0.00001 0.00000 0.00007 0.00007 1.72899 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43300 0.00000 0.00000 -0.00009 -0.00009 1.43291 A28 2.24693 0.00000 0.00000 0.00003 0.00003 2.24696 A29 2.12825 -0.00002 0.00000 0.00000 0.00000 2.12825 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02977 0.00000 0.00000 0.00005 0.00005 3.02982 D11 3.13208 0.00000 0.00000 0.00002 0.00002 3.13210 D12 -0.13135 0.00000 0.00000 0.00005 0.00005 -0.13131 D13 0.01412 0.00000 0.00000 -0.00003 -0.00003 0.01409 D14 3.02252 0.00000 0.00000 -0.00002 -0.00002 3.02250 D15 -3.00419 0.00000 0.00000 -0.00006 -0.00006 -3.00424 D16 0.00421 0.00000 0.00000 -0.00005 -0.00005 0.00417 D17 2.77212 0.00000 0.00000 0.00011 0.00011 2.77222 D18 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D19 -0.49639 0.00000 0.00000 0.00014 0.00014 -0.49626 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04829 D21 -0.02957 0.00000 0.00000 0.00002 0.00002 -0.02955 D22 3.12318 0.00000 0.00000 0.00002 0.00002 3.12320 D23 -3.03854 0.00000 0.00000 0.00001 0.00001 -3.03853 D24 0.11421 0.00000 0.00000 0.00001 0.00001 0.11422 D25 -2.90370 0.00000 0.00000 -0.00006 -0.00006 -2.90376 D26 -1.07893 0.00001 0.00000 0.00005 0.00005 -1.07888 D27 0.39436 0.00000 0.00000 -0.00003 -0.00003 0.39433 D28 0.10160 0.00000 0.00000 -0.00005 -0.00005 0.10155 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88353 0.00000 0.00000 -0.00002 -0.00002 -2.88355 D31 0.02044 0.00000 0.00000 0.00000 0.00000 0.02044 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98860 0.00000 0.00000 -0.00019 -0.00019 0.98840 D36 -3.13250 0.00000 0.00000 -0.00017 -0.00017 -3.13267 D37 -1.16867 0.00000 0.00000 -0.00018 -0.00018 -1.16886 D38 1.82030 0.00000 0.00000 0.00017 0.00017 1.82046 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy= 8.130159D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9923 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8318 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6101 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1096 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8572 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0098 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.06 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3442 -DE/DX = 0.0 ! ! A27 A(17,11,18) 82.1047 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7396 -DE/DX = 0.0 ! ! A29 A(11,17,15) 121.94 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6103 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7701 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3414 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5931 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4551 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.526 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8088 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1775 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1272 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2415 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8306 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9257 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4413 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6944 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9453 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0957 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.544 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.37 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.818 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5949 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.821 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3729 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2142 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1711 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6423 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.4789 -DE/DX = 0.0 ! ! D37 D(18,11,17,15) -66.96 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) 104.2952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738169 -1.092358 -0.476868 2 6 0 1.593416 -1.541555 0.090387 3 6 0 0.596138 -0.622417 0.633936 4 6 0 0.871067 0.807269 0.532928 5 6 0 2.108210 1.226155 -0.116568 6 6 0 3.004350 0.326670 -0.587362 7 1 0 -1.236488 -0.543420 1.780994 8 1 0 3.489471 -1.779764 -0.866062 9 1 0 1.384081 -2.606879 0.178369 10 6 0 -0.611460 -1.092376 1.084304 11 6 0 -0.073765 1.732840 0.892081 12 1 0 2.286224 2.299120 -0.197500 13 1 0 3.935534 0.635446 -1.057023 14 1 0 0.016595 2.780263 0.628797 15 16 0 -1.981402 -0.203139 -0.604048 16 8 0 -3.243018 -0.718239 -0.177645 17 8 0 -1.481170 1.159716 -0.524413 18 1 0 -0.894054 1.529819 1.570890 19 1 0 -0.850489 -2.148247 1.080859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461104 0.000000 4 C 2.848568 2.496919 1.459380 0.000000 5 C 2.429438 2.822776 2.503365 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604039 3.444240 2.163446 2.797109 4.233100 8 H 1.090162 2.136951 3.458442 3.937759 3.391927 9 H 2.134634 1.089255 2.183228 3.470634 3.911969 10 C 3.695575 2.459901 1.371855 2.471953 3.770184 11 C 4.214587 3.760835 2.462245 1.370541 2.456648 12 H 3.432845 3.913266 3.476069 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.860726 4.631886 3.451686 2.152213 2.710290 15 S 4.804293 3.879810 2.890002 3.232679 4.359523 16 O 6.000341 4.913327 3.925170 4.444973 5.693859 17 O 4.782982 4.138590 2.972033 2.602923 3.613087 18 H 4.925664 4.220514 2.780409 2.171427 3.457356 19 H 4.052145 2.705879 2.149564 3.463965 4.644816 6 7 8 9 10 6 C 0.000000 7 H 4.934661 0.000000 8 H 2.179468 5.556090 0.000000 9 H 3.437634 3.700494 2.491510 0.000000 10 C 4.228741 1.085076 4.592827 2.663948 0.000000 11 C 3.693354 2.706187 5.303405 4.633343 2.882345 12 H 2.135008 4.940037 4.304890 5.002396 4.641319 13 H 1.087670 6.016134 2.463468 4.306828 5.314678 14 H 4.052881 3.734253 5.923624 5.576218 3.949592 15 S 5.013851 2.521728 5.699547 4.209111 2.349046 16 O 6.347386 2.809447 6.850340 5.010364 2.942379 17 O 4.562655 2.876707 5.784854 4.784433 2.901084 18 H 4.615537 2.111805 6.008940 4.923543 2.681889 19 H 4.875240 1.792946 4.770904 2.453188 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462820 4.774967 0.000000 15 S 3.102498 4.963790 5.993207 3.796391 0.000000 16 O 4.146838 6.298997 7.357810 4.849221 1.427874 17 O 2.077430 3.949477 5.468017 2.489853 1.453941 18 H 1.083915 3.719300 5.570525 1.811196 2.985937 19 H 3.962547 5.590371 5.935107 5.024581 2.810929 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 3.691716 2.207255 0.000000 19 H 3.058260 3.730587 3.710821 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718738 -1.139539 -0.451121 2 6 0 1.565620 -1.555283 0.124632 3 6 0 0.584632 -0.606438 0.646342 4 6 0 0.885365 0.815457 0.513801 5 6 0 2.130377 1.197403 -0.143385 6 6 0 3.010539 0.271648 -0.592918 7 1 0 -1.247194 -0.468879 1.789142 8 1 0 3.457841 -1.848873 -0.823979 9 1 0 1.337048 -2.614436 0.236102 10 6 0 -0.631601 -1.044413 1.105625 11 6 0 -0.042922 1.765672 0.851081 12 1 0 2.327765 2.264916 -0.248014 13 1 0 3.947513 0.553051 -1.068226 14 1 0 0.066513 2.805161 0.564609 15 16 0 -1.983936 -0.168571 -0.603793 16 8 0 -3.254973 -0.651231 -0.167528 17 8 0 -1.459288 1.186496 -0.553973 18 1 0 -0.867282 1.592653 1.533259 19 1 0 -0.889618 -2.095624 1.125443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113523 0.6908582 0.5919454 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142563 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543468 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801848 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633185 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055098 2 C -0.259800 3 C 0.204518 4 C -0.142563 5 C -0.069771 6 C -0.221146 7 H 0.178583 8 H 0.141272 9 H 0.160587 10 C -0.543468 11 C -0.089134 12 H 0.143322 13 H 0.154487 14 H 0.147765 15 S 1.198152 16 O -0.633185 17 O -0.638807 18 H 0.147593 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086175 2 C -0.099213 3 C 0.204518 4 C -0.142563 5 C 0.073551 6 C -0.066659 10 C -0.188192 11 C 0.206224 15 S 1.198152 16 O -0.633185 17 O -0.638807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373162946660D+02 E-N=-6.031493899407D+02 KE=-3.430471689358D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.7381690633,-1.0923579938,-0. 4768681675|C,1.5934164013,-1.541555482,0.090386763|C,0.5961379243,-0.6 224174279,0.6339360418|C,0.8710672191,0.8072685397,0.5329279877|C,2.10 82095716,1.226155068,-0.1165681967|C,3.0043504945,0.3266701344,-0.5873 623183|H,-1.2364880449,-0.5434196122,1.7809939379|H,3.4894706557,-1.77 97637881,-0.8660620157|H,1.3840810458,-2.6068788567,0.1783692379|C,-0. 611460002,-1.0923760985,1.084304397|C,-0.0737652681,1.732840329,0.8920 812173|H,2.2862237093,2.2991203763,-0.1974998237|H,3.935533566,0.63544 56646,-1.0570227692|H,0.0165950153,2.7802634738,0.6287973972|S,-1.9814 015739,-0.2031387398,-0.6040478881|O,-3.2430177857,-0.7182388226,-0.17 76450951|O,-1.4811700031,1.1597157925,-0.5244132142|H,-0.8940542885,1. 5298185668,1.5708895819|H,-0.8504887,-2.1482471234,1.0808589266||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=2.737e-009|RMSF=3.973 e-006|Dipole=1.1053607,0.2429487,-0.1455584|PG=C01 [X(C8H8O2S1)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:45:21 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\Xylylene-SO2_Opt_Freq_TS_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7381690633,-1.0923579938,-0.4768681675 C,0,1.5934164013,-1.541555482,0.090386763 C,0,0.5961379243,-0.6224174279,0.6339360418 C,0,0.8710672191,0.8072685397,0.5329279877 C,0,2.1082095716,1.226155068,-0.1165681967 C,0,3.0043504945,0.3266701344,-0.5873623183 H,0,-1.2364880449,-0.5434196122,1.7809939379 H,0,3.4894706557,-1.7797637881,-0.8660620157 H,0,1.3840810458,-2.6068788567,0.1783692379 C,0,-0.611460002,-1.0923760985,1.084304397 C,0,-0.0737652681,1.732840329,0.8920812173 H,0,2.2862237093,2.2991203763,-0.1974998237 H,0,3.935533566,0.6354456646,-1.0570227692 H,0,0.0165950153,2.7802634738,0.6287973972 S,0,-1.9814015739,-0.2031387398,-0.6040478881 O,0,-3.2430177857,-0.7182388226,-0.1776450951 O,0,-1.4811700031,1.1597157925,-0.5244132142 H,0,-0.8940542885,1.5298185668,1.5708895819 H,0,-0.8504887,-2.1482471234,1.0808589266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1583 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4924 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9923 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8318 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6101 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1096 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.8572 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0098 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 99.06 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3442 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 82.1047 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7396 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 121.94 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9856 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2782 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6103 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7701 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3414 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5743 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5931 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4551 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.526 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8088 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1775 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1272 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2415 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8306 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9257 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4413 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6537 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6944 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9453 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0957 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.544 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.37 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) -61.818 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5949 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.821 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) 110.3729 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2142 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1711 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9449 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.496 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) 56.6423 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) -179.4789 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,15) -66.96 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) 104.2952 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738169 -1.092358 -0.476868 2 6 0 1.593416 -1.541555 0.090387 3 6 0 0.596138 -0.622417 0.633936 4 6 0 0.871067 0.807269 0.532928 5 6 0 2.108210 1.226155 -0.116568 6 6 0 3.004350 0.326670 -0.587362 7 1 0 -1.236488 -0.543420 1.780994 8 1 0 3.489471 -1.779764 -0.866062 9 1 0 1.384081 -2.606879 0.178369 10 6 0 -0.611460 -1.092376 1.084304 11 6 0 -0.073765 1.732840 0.892081 12 1 0 2.286224 2.299120 -0.197500 13 1 0 3.935534 0.635446 -1.057023 14 1 0 0.016595 2.780263 0.628797 15 16 0 -1.981402 -0.203139 -0.604048 16 8 0 -3.243018 -0.718239 -0.177645 17 8 0 -1.481170 1.159716 -0.524413 18 1 0 -0.894054 1.529819 1.570890 19 1 0 -0.850489 -2.148247 1.080859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461104 0.000000 4 C 2.848568 2.496919 1.459380 0.000000 5 C 2.429438 2.822776 2.503365 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.604039 3.444240 2.163446 2.797109 4.233100 8 H 1.090162 2.136951 3.458442 3.937759 3.391927 9 H 2.134634 1.089255 2.183228 3.470634 3.911969 10 C 3.695575 2.459901 1.371855 2.471953 3.770184 11 C 4.214587 3.760835 2.462245 1.370541 2.456648 12 H 3.432845 3.913266 3.476069 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456649 2.138342 14 H 4.860726 4.631886 3.451686 2.152213 2.710290 15 S 4.804293 3.879810 2.890002 3.232679 4.359523 16 O 6.000341 4.913327 3.925170 4.444973 5.693859 17 O 4.782982 4.138590 2.972033 2.602923 3.613087 18 H 4.925664 4.220514 2.780409 2.171427 3.457356 19 H 4.052145 2.705879 2.149564 3.463965 4.644816 6 7 8 9 10 6 C 0.000000 7 H 4.934661 0.000000 8 H 2.179468 5.556090 0.000000 9 H 3.437634 3.700494 2.491510 0.000000 10 C 4.228741 1.085076 4.592827 2.663948 0.000000 11 C 3.693354 2.706187 5.303405 4.633343 2.882345 12 H 2.135008 4.940037 4.304890 5.002396 4.641319 13 H 1.087670 6.016134 2.463468 4.306828 5.314678 14 H 4.052881 3.734253 5.923624 5.576218 3.949592 15 S 5.013851 2.521728 5.699547 4.209111 2.349046 16 O 6.347386 2.809447 6.850340 5.010364 2.942379 17 O 4.562655 2.876707 5.784854 4.784433 2.901084 18 H 4.615537 2.111805 6.008940 4.923543 2.681889 19 H 4.875240 1.792946 4.770904 2.453188 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660340 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083780 2.462820 4.774967 0.000000 15 S 3.102498 4.963790 5.993207 3.796391 0.000000 16 O 4.146838 6.298997 7.357810 4.849221 1.427874 17 O 2.077430 3.949477 5.468017 2.489853 1.453941 18 H 1.083915 3.719300 5.570525 1.811196 2.985937 19 H 3.962547 5.590371 5.935107 5.024581 2.810929 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 3.691716 2.207255 0.000000 19 H 3.058260 3.730587 3.710821 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718738 -1.139539 -0.451121 2 6 0 1.565620 -1.555283 0.124632 3 6 0 0.584632 -0.606438 0.646342 4 6 0 0.885365 0.815457 0.513801 5 6 0 2.130377 1.197403 -0.143385 6 6 0 3.010539 0.271648 -0.592918 7 1 0 -1.247194 -0.468879 1.789142 8 1 0 3.457841 -1.848873 -0.823979 9 1 0 1.337048 -2.614436 0.236102 10 6 0 -0.631601 -1.044413 1.105625 11 6 0 -0.042922 1.765672 0.851081 12 1 0 2.327765 2.264916 -0.248014 13 1 0 3.947513 0.553051 -1.068226 14 1 0 0.066513 2.805161 0.564609 15 16 0 -1.983936 -0.168571 -0.603793 16 8 0 -3.254973 -0.651231 -0.167528 17 8 0 -1.459288 1.186496 -0.553973 18 1 0 -0.867282 1.592653 1.533259 19 1 0 -0.889618 -2.095624 1.125443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113523 0.6908582 0.5919454 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 337.3162946660 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\Xylylene-SO2_Opt_Freq_TS_2.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) = -0.372778252620E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795482 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142563 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543468 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801848 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633185 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055098 2 C -0.259800 3 C 0.204518 4 C -0.142563 5 C -0.069771 6 C -0.221146 7 H 0.178583 8 H 0.141272 9 H 0.160587 10 C -0.543468 11 C -0.089134 12 H 0.143322 13 H 0.154487 14 H 0.147765 15 S 1.198152 16 O -0.633185 17 O -0.638807 18 H 0.147593 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086175 2 C -0.099213 3 C 0.204518 4 C -0.142563 5 C 0.073551 6 C -0.066659 10 C -0.188192 11 C 0.206224 15 S 1.198152 16 O -0.633185 17 O -0.638807 APT charges: 1 1 C 0.118603 2 C -0.407810 3 C 0.488943 4 C -0.430162 5 C 0.039194 6 C -0.439003 7 H 0.186820 8 H 0.172897 9 H 0.183926 10 C -0.885591 11 C 0.039406 12 H 0.161255 13 H 0.201005 14 H 0.185737 15 S 1.399854 16 O -0.835911 17 O -0.536318 18 H 0.129418 19 H 0.227719 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291500 2 C -0.223884 3 C 0.488943 4 C -0.430162 5 C 0.200450 6 C -0.237998 10 C -0.471052 11 C 0.354561 15 S 1.399854 16 O -0.835911 17 O -0.536318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373162946660D+02 E-N=-6.031493899419D+02 KE=-3.430471689285D+01 Exact polarizability: 159.974 11.122 117.255 -17.452 0.061 47.191 Approx polarizability: 127.266 14.941 106.598 -18.810 -1.834 37.928 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 --- -351.7319 -1.4284 -0.4134 -0.1377 0.3279 0.5393 Low frequencies --- 1.3399 66.1129 96.0121 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2695791 37.4141316 41.2739567 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 -- -351.7319 66.1129 96.0121 Red. masses -- 7.2553 7.5120 5.8482 Frc consts -- 0.5288 0.0193 0.0318 IR Inten -- 33.3648 3.0371 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 17 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7823 158.3541 218.3020 Red. masses -- 4.9991 13.1321 5.5490 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9395 6.9541 38.8405 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 17 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2860 291.8177 304.0059 Red. masses -- 3.7028 10.5486 10.8866 Frc consts -- 0.1249 0.5293 0.5928 IR Inten -- 8.2950 42.1465 109.5430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 17 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0504 419.6489 436.5613 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6163 4.4559 8.3234 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 -0.05 0.04 -0.10 0.01 0.00 -0.03 -0.02 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2719 489.3989 558.2157 Red. masses -- 2.8238 4.8023 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6061 0.5120 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5602 712.6931 747.5037 Red. masses -- 1.4224 1.7259 1.1258 Frc consts -- 0.4196 0.5165 0.3706 IR Inten -- 21.3535 0.7134 7.5464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7905 822.3792 855.4539 Red. masses -- 1.2854 5.2309 2.8850 Frc consts -- 0.5016 2.0844 1.2439 IR Inten -- 51.7011 5.3836 28.6552 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3450 897.8427 945.4781 Red. masses -- 4.4558 1.6004 1.5382 Frc consts -- 2.0952 0.7601 0.8101 IR Inten -- 84.3202 16.3173 6.3011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 -0.06 0.12 -0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 0.02 0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 -0.04 -0.06 -0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 -0.06 -0.09 0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 -0.01 0.00 0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 -0.14 0.12 -0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 -0.08 -0.06 0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 0.03 0.13 0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 0.10 0.08 -0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 -0.25 -0.07 -0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 -0.21 0.10 -0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 -0.05 -0.17 -0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 -0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.19 0.09 -0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 17 8 -0.10 -0.29 0.03 0.02 0.05 -0.01 0.01 0.02 0.00 18 1 -0.05 -0.10 -0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 0.03 0.09 -0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6369 962.5814 985.6936 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0113 1.4697 3.7762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5403 1058.0258 1106.3709 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5015 19.8743 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 17 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9201 1178.5259 1194.4456 Red. masses -- 1.3700 11.5450 1.0587 Frc consts -- 1.0992 9.4477 0.8900 IR Inten -- 11.9905 266.7645 1.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4442 1301.9213 1322.5810 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0050 27.1087 23.0341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6755 1382.1724 1448.0943 Red. masses -- 1.9050 1.9547 6.5207 Frc consts -- 2.0750 2.2001 8.0564 IR Inten -- 7.2003 14.5410 16.7487 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6808 1651.0615 1658.7837 Red. masses -- 8.3348 9.6259 9.8552 Frc consts -- 12.1458 15.4602 15.9771 IR Inten -- 140.3611 98.4995 18.0614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2664 2707.7573 2709.9216 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6912 34.7746 63.6541 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 0.07 -0.06 -0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 0.01 0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 0.05 0.05 -0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 -0.03 -0.59 0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.59 -0.08 0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 -0.02 -0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8973 2746.8366 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5697 50.1984 71.8246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2229 2765.5643 2776.0011 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1383 209.5107 111.9418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.277522612.317733048.83071 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01135 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.9 (Joules/Mol) 82.76789 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.07 227.84 314.09 (Kelvin) 344.28 419.86 437.40 500.77 603.78 628.11 644.96 704.13 803.15 1018.02 1025.41 1075.49 1170.86 1183.22 1230.81 1285.32 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.73 2375.51 2386.62 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856489D-44 -44.067278 -101.468658 Total V=0 0.399886D+17 16.601936 38.227371 Vib (Bot) 0.104549D-57 -57.980682 -133.505454 Vib (Bot) 1 0.312116D+01 0.494316 1.138204 Vib (Bot) 2 0.213914D+01 0.330238 0.760402 Vib (Bot) 3 0.190112D+01 0.279010 0.642445 Vib (Bot) 4 0.127731D+01 0.106297 0.244757 Vib (Bot) 5 0.906744D+00 -0.042515 -0.097895 Vib (Bot) 6 0.819708D+00 -0.086341 -0.198808 Vib (Bot) 7 0.654667D+00 -0.183980 -0.423629 Vib (Bot) 8 0.624152D+00 -0.204710 -0.471362 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418532D+00 -0.378271 -0.871002 Vib (Bot) 11 0.397065D+00 -0.401138 -0.923655 Vib (Bot) 12 0.383088D+00 -0.416701 -0.959491 Vib (Bot) 13 0.338973D+00 -0.469835 -1.081835 Vib (Bot) 14 0.278911D+00 -0.554535 -1.276863 Vib (V=0) 0.488127D+03 2.688533 6.190575 Vib (V=0) 1 0.366095D+01 0.563594 1.297723 Vib (V=0) 2 0.269679D+01 0.430848 0.992063 Vib (V=0) 3 0.246577D+01 0.391953 0.902506 Vib (V=0) 4 0.187169D+01 0.272233 0.626840 Vib (V=0) 5 0.153546D+01 0.186239 0.428832 Vib (V=0) 6 0.146017D+01 0.164403 0.378551 Vib (V=0) 7 0.132376D+01 0.121811 0.280480 Vib (V=0) 8 0.129973D+01 0.113853 0.262155 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112989D+01 0.053035 0.122117 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956950D+06 5.980889 13.771507 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000990 0.000001488 -0.000000441 2 6 -0.000001310 0.000000212 0.000000806 3 6 0.000002292 0.000002283 -0.000002619 4 6 0.000007740 -0.000007414 0.000000453 5 6 -0.000002407 0.000000746 0.000002325 6 6 0.000000549 -0.000002213 -0.000000551 7 1 0.000000274 -0.000000741 -0.000001243 8 1 -0.000000036 0.000000000 0.000000001 9 1 0.000000006 0.000000039 -0.000000090 10 6 -0.000004993 0.000003073 -0.000001027 11 6 -0.000015344 0.000000493 -0.000012543 12 1 0.000000084 -0.000000060 0.000000025 13 1 -0.000000075 0.000000008 0.000000004 14 1 0.000002512 0.000001466 0.000002465 15 16 0.000001892 -0.000009879 0.000003975 16 8 0.000000627 -0.000000086 0.000000462 17 8 0.000006218 0.000009784 0.000005950 18 1 0.000001294 -0.000000239 0.000002861 19 1 -0.000000313 0.000001040 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015344 RMS 0.000003973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021692 RMS 0.000004420 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 --- -0.04918 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24760 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27991 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96925 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R19 1 -0.74602 -0.32285 -0.27505 0.21021 0.16786 D30 A28 R7 R6 R9 1 0.16631 -0.15394 0.12895 -0.11369 0.11288 Angle between quadratic step and forces= 96.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007548 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 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00000 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92577 -0.00001 0.00000 0.00025 0.00025 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12637 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A23 1.67302 -0.00001 0.00000 0.00002 0.00002 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72892 0.00001 0.00000 0.00010 0.00010 1.72903 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43300 0.00000 0.00000 -0.00011 -0.00011 1.43289 A28 2.24693 0.00000 0.00000 0.00004 0.00004 2.24697 A29 2.12825 -0.00002 0.00000 -0.00002 -0.00002 2.12823 D1 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00001 0.00001 -3.14134 D3 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00486 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13479 0.00000 0.00000 -0.00002 -0.00002 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00596 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02977 0.00000 0.00000 0.00006 0.00006 3.02983 D11 3.13208 0.00000 0.00000 0.00002 0.00002 3.13211 D12 -0.13135 0.00000 0.00000 0.00006 0.00006 -0.13130 D13 0.01412 0.00000 0.00000 -0.00004 -0.00004 0.01407 D14 3.02252 0.00000 0.00000 -0.00003 -0.00003 3.02249 D15 -3.00419 0.00000 0.00000 -0.00008 -0.00008 -3.00427 D16 0.00421 0.00000 0.00000 -0.00006 -0.00006 0.00415 D17 2.77212 0.00000 0.00000 0.00014 0.00014 2.77225 D18 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D19 -0.49639 0.00000 0.00000 0.00017 0.00017 -0.49622 D20 3.04828 0.00000 0.00000 0.00001 0.00001 3.04830 D21 -0.02957 0.00000 0.00000 0.00004 0.00004 -0.02953 D22 3.12318 0.00000 0.00000 0.00003 0.00003 3.12322 D23 -3.03854 0.00000 0.00000 0.00002 0.00002 -3.03852 D24 0.11421 0.00000 0.00000 0.00002 0.00002 0.11423 D25 -2.90370 0.00000 0.00000 -0.00010 -0.00010 -2.90380 D26 -1.07893 0.00001 0.00000 0.00004 0.00004 -1.07889 D27 0.39436 0.00000 0.00000 -0.00007 -0.00007 0.39428 D28 0.10160 0.00000 0.00000 -0.00008 -0.00008 0.10151 D29 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D30 -2.88353 0.00000 0.00000 -0.00006 -0.00006 -2.88359 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98860 0.00000 0.00000 -0.00014 -0.00014 0.98845 D36 -3.13250 0.00000 0.00000 -0.00011 -0.00011 -3.13261 D37 -1.16867 0.00000 0.00000 -0.00013 -0.00013 -1.16881 D38 1.82030 0.00000 0.00000 0.00012 0.00012 1.82042 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy= 1.227370D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9923 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8318 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6101 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1096 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.8572 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0098 -DE/DX = 0.0 ! ! A25 A(14,11,17) 99.06 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3442 -DE/DX = 0.0 ! ! A27 A(17,11,18) 82.1047 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7396 -DE/DX = 0.0 ! ! A29 A(11,17,15) 121.94 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6103 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7701 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3414 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5931 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4551 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.526 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8088 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1775 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1272 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2415 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8306 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9257 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4413 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6944 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9453 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0957 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.544 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.37 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) -61.818 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5949 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.821 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) 110.3729 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2142 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1711 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) 56.6423 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) -179.4789 -DE/DX = 0.0 ! ! D37 D(18,11,17,15) -66.96 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) 104.2952 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|KK3015|20-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.7381690633,-1.0923579938,-0.4768681675|C,1 .5934164013,-1.541555482,0.090386763|C,0.5961379243,-0.6224174279,0.63 39360418|C,0.8710672191,0.8072685397,0.5329279877|C,2.1082095716,1.226 155068,-0.1165681967|C,3.0043504945,0.3266701344,-0.5873623183|H,-1.23 64880449,-0.5434196122,1.7809939379|H,3.4894706557,-1.7797637881,-0.86 60620157|H,1.3840810458,-2.6068788567,0.1783692379|C,-0.611460002,-1.0 923760985,1.084304397|C,-0.0737652681,1.732840329,0.8920812173|H,2.286 2237093,2.2991203763,-0.1974998237|H,3.935533566,0.6354456646,-1.05702 27692|H,0.0165950153,2.7802634738,0.6287973972|S,-1.9814015739,-0.2031 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000055,-0.00000027,0.00000074,0.00000124,0.00000004,0.,0.,0.,-0.000000 04,0.00000009,0.00000499,-0.00000307,0.00000103,0.00001534,-0.00000049 ,0.00001254,-0.00000008,0.00000006,-0.00000002,0.00000007,0.,0.,-0.000 00251,-0.00000147,-0.00000247,-0.00000189,0.00000988,-0.00000398,-0.00 000063,0.00000009,-0.00000046,-0.00000622,-0.00000978,-0.00000595,-0.0 0000129,0.00000024,-0.00000286,0.00000031,-0.00000104,0.00000081|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:45:24 2018.