Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9348. 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 08-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\Transition State Optimisation Non Aromatic Xylylene Endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54593 0.45517 1.74086 C 0.06815 1.66321 1.13705 C -0.76179 1.57386 0.05194 C -1.56466 0.35109 -0.19799 C -1.04202 -0.90541 0.40356 C 0.1691 -0.76154 1.23665 H 1.29903 0.53016 2.52761 H 0.48141 2.61387 1.46194 H -0.99105 2.44589 -0.56264 H 0.6007 -1.68388 1.63081 C -1.62361 -2.10231 0.22974 H -2.51612 -2.25373 -0.35858 C -2.7004 0.41702 -0.90804 H -3.07318 1.33052 -1.34903 H -1.25352 -3.01381 0.67388 H -3.33785 -0.43471 -1.09783 S 1.41349 -0.36881 -0.7806 O 2.76579 -0.5295 -0.36482 O 0.68803 0.80699 -1.21007 Add virtual bond connecting atoms O19 and C3 Dist= 3.91D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4326 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3699 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.369 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.484 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(3,19) 2.0695 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4879 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.341 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.477 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.342 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4468 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.139 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.4184 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.0669 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.7654 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.0152 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6534 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0138 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.441 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 94.7514 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 116.7411 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 88.3378 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 95.7312 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.9573 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.4545 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 123.5778 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.7097 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.2693 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.0162 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.3108 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 120.5726 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 116.4507 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 123.6357 calculate D2E/DX2 analytically ! ! A23 A(5,11,15) 123.4536 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 112.9072 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 123.3496 calculate D2E/DX2 analytically ! ! A26 A(4,13,16) 123.6286 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 113.0218 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.8901 calculate D2E/DX2 analytically ! ! A29 A(3,19,17) 118.1259 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2342 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.7527 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 172.8046 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.2861 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -20.953 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 174.2782 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 166.1955 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 1.4267 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 23.0383 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -167.5659 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -67.8788 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -165.6766 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) 3.7191 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,19) 103.4062 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -24.0296 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 154.842 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 166.0961 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) -15.0322 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 70.5154 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,13) -110.6129 calculate D2E/DX2 analytically ! ! D21 D(2,3,19,17) 53.2986 calculate D2E/DX2 analytically ! ! D22 D(4,3,19,17) -67.6873 calculate D2E/DX2 analytically ! ! D23 D(9,3,19,17) 175.6012 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 3.3062 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -177.4858 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,6) -175.5263 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,11) 3.6817 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,14) 1.6463 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,16) -178.2723 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,14) -179.5714 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,16) 0.51 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 18.4858 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,10) -176.148 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -160.7415 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,10) 4.6247 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,12) -0.0132 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) -179.275 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,12) 179.1542 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) -0.1077 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,3) -109.3148 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545929 0.455171 1.740860 2 6 0 0.068153 1.663211 1.137054 3 6 0 -0.761790 1.573860 0.051938 4 6 0 -1.564662 0.351094 -0.197987 5 6 0 -1.042016 -0.905409 0.403557 6 6 0 0.169097 -0.761539 1.236646 7 1 0 1.299028 0.530164 2.527614 8 1 0 0.481408 2.613873 1.461938 9 1 0 -0.991045 2.445885 -0.562635 10 1 0 0.600697 -1.683879 1.630807 11 6 0 -1.623609 -2.102314 0.229741 12 1 0 -2.516121 -2.253728 -0.358583 13 6 0 -2.700396 0.417024 -0.908036 14 1 0 -3.073178 1.330524 -1.349028 15 1 0 -1.253516 -3.013812 0.673882 16 1 0 -3.337846 -0.434710 -1.097830 17 16 0 1.413485 -0.368805 -0.780603 18 8 0 2.765789 -0.529496 -0.364821 19 8 0 0.688032 0.806994 -1.210074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432554 0.000000 3 C 2.411234 1.369038 0.000000 4 C 2.867848 2.483963 1.483989 0.000000 5 C 2.482162 2.892802 2.519710 1.487889 0.000000 6 C 1.369897 2.428893 2.779239 2.510387 1.477001 7 H 1.091679 2.175432 3.386037 3.957485 3.471739 8 H 2.177603 1.086318 2.148318 3.473028 3.978233 9 H 3.410472 2.150214 1.091185 2.202307 3.488165 10 H 2.142579 3.424968 3.868082 3.489181 2.193323 11 C 3.678465 4.226636 3.780027 2.491112 1.342030 12 H 4.595862 4.925222 4.230441 2.777798 2.138178 13 C 4.190075 3.660634 2.453164 1.341047 2.493858 14 H 4.838552 4.019856 2.713749 2.135369 3.492359 15 H 4.050961 4.882200 4.655679 3.489923 2.136158 16 H 4.892214 4.582227 3.463002 2.138080 2.783264 17 S 2.790943 3.101035 3.032968 3.118823 2.778428 18 O 3.214225 3.786929 4.128148 4.422225 3.902703 19 O 2.975228 2.574173 2.069479 2.511333 2.920479 6 7 8 9 10 6 C 0.000000 7 H 2.147519 0.000000 8 H 3.397308 2.479115 0.000000 9 H 3.856282 4.296983 2.509030 0.000000 10 H 1.091949 2.488758 4.302722 4.939613 0.000000 11 C 2.454655 4.555433 5.309598 4.659840 2.661881 12 H 3.461471 5.534939 5.999418 4.945084 3.741250 13 C 3.771294 5.273697 4.535063 2.675343 4.664411 14 H 4.644867 5.897891 4.709947 2.489522 5.609225 15 H 2.722731 4.744636 5.941534 5.604120 2.474375 16 H 4.225547 5.964514 5.516609 3.753896 4.951566 17 S 2.402506 3.430094 3.846313 3.708336 2.864427 18 O 3.059632 3.411810 4.293741 4.796439 3.162713 19 O 2.952292 3.797402 3.232206 2.434017 3.779243 11 12 13 14 15 11 C 0.000000 12 H 1.079643 0.000000 13 C 2.966660 2.732905 0.000000 14 H 4.046991 3.760074 1.080705 0.000000 15 H 1.079379 1.799412 4.045561 5.126070 0.000000 16 H 2.735316 2.128508 1.080655 1.802554 3.759676 17 S 3.640026 4.378680 4.190201 4.831249 4.027963 18 O 4.700434 5.556221 5.574061 6.206599 4.837928 19 O 3.985075 4.512167 3.424142 3.800012 4.681608 16 17 18 19 16 H 0.000000 17 S 4.762365 0.000000 18 O 6.148223 1.423876 0.000000 19 O 4.214513 1.446800 2.611079 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545929 -0.455171 1.740860 2 6 0 -0.068153 -1.663211 1.137054 3 6 0 0.761790 -1.573860 0.051938 4 6 0 1.564662 -0.351094 -0.197987 5 6 0 1.042016 0.905409 0.403557 6 6 0 -0.169097 0.761539 1.236646 7 1 0 -1.299028 -0.530164 2.527614 8 1 0 -0.481409 -2.613873 1.461938 9 1 0 0.991044 -2.445885 -0.562635 10 1 0 -0.600697 1.683879 1.630807 11 6 0 1.623609 2.102314 0.229741 12 1 0 2.516121 2.253728 -0.358583 13 6 0 2.700396 -0.417024 -0.908036 14 1 0 3.073178 -1.330525 -1.349028 15 1 0 1.253517 3.013812 0.673882 16 1 0 3.337846 0.434709 -1.097830 17 16 0 -1.413485 0.368805 -0.780603 18 8 0 -2.765789 0.529497 -0.364821 19 8 0 -0.688032 -0.806994 -1.210074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5177651 0.9335061 0.8581700 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 346.6205615358 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) = 0.434543361928E-02 A.U. after 20 cycles NFock= 19 Conv=0.65D-08 -V/T= 1.0001 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=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.88D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.32D-05 Max=3.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.32D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.35D-07 Max=4.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.78D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.90D-09 Max=3.89D-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 -- -1.17552 -1.10920 -1.08027 -1.01790 -0.99464 Alpha occ. eigenvalues -- -0.90416 -0.84662 -0.77274 -0.74313 -0.72047 Alpha occ. eigenvalues -- -0.63466 -0.61021 -0.60012 -0.58106 -0.54459 Alpha occ. eigenvalues -- -0.54251 -0.52919 -0.52441 -0.51326 -0.49307 Alpha occ. eigenvalues -- -0.47587 -0.45531 -0.44144 -0.43612 -0.42855 Alpha occ. eigenvalues -- -0.40428 -0.38028 -0.34763 -0.31793 Alpha virt. eigenvalues -- -0.03265 -0.01342 0.01630 0.02707 0.04517 Alpha virt. eigenvalues -- 0.08337 0.10158 0.13414 0.13513 0.14918 Alpha virt. eigenvalues -- 0.16273 0.17557 0.18825 0.19465 0.20383 Alpha virt. eigenvalues -- 0.20946 0.21155 0.21319 0.21708 0.22106 Alpha virt. eigenvalues -- 0.22215 0.22635 0.23398 0.28268 0.29232 Alpha virt. eigenvalues -- 0.29734 0.30357 0.33445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.032035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305103 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.947231 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.987289 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.913819 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.303508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851815 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.392522 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838147 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.336091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841381 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839623 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841131 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820738 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.616823 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615998 Mulliken charges: 1 1 C -0.032035 2 C -0.305103 3 C 0.052769 4 C 0.012711 5 C 0.086181 6 C -0.303508 7 H 0.148185 8 H 0.167212 9 H 0.147859 10 H 0.168182 11 C -0.392522 12 H 0.161853 13 C -0.336091 14 H 0.158619 15 H 0.160377 16 H 0.158869 17 S 1.179262 18 O -0.616823 19 O -0.615998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.116150 2 C -0.137891 3 C 0.200628 4 C 0.012711 5 C 0.086181 6 C -0.135326 11 C -0.070292 13 C -0.018603 17 S 1.179262 18 O -0.616823 19 O -0.615998 APT charges: 1 1 C -0.032035 2 C -0.305103 3 C 0.052769 4 C 0.012711 5 C 0.086181 6 C -0.303508 7 H 0.148185 8 H 0.167212 9 H 0.147859 10 H 0.168182 11 C -0.392522 12 H 0.161853 13 C -0.336091 14 H 0.158619 15 H 0.160377 16 H 0.158869 17 S 1.179262 18 O -0.616823 19 O -0.615998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116150 2 C -0.137891 3 C 0.200628 4 C 0.012711 5 C 0.086181 6 C -0.135326 11 C -0.070292 13 C -0.018603 17 S 1.179262 18 O -0.616823 19 O -0.615998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1429 Y= 0.4893 Z= 0.1508 Tot= 2.2033 N-N= 3.466205615358D+02 E-N=-6.214876808702D+02 KE=-3.449449266236D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.431 -12.188 96.330 -29.951 4.120 62.409 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 0.000002194 -0.000006043 -0.000000263 2 6 0.000007416 0.000000125 -0.000007367 3 6 -0.006900181 0.003650352 0.005988410 4 6 0.000010581 0.000004389 -0.000014580 5 6 -0.000007332 -0.000007921 -0.000001322 6 6 -0.002951128 -0.000943646 0.004798218 7 1 0.000006823 0.000003011 0.000001152 8 1 -0.000008106 0.000004487 0.000011744 9 1 0.000006371 -0.000005454 -0.000000610 10 1 -0.000005778 0.000001092 0.000001295 11 6 -0.000001100 0.000007419 -0.000002680 12 1 0.000002277 0.000001969 0.000002128 13 6 -0.000004250 0.000001149 0.000005067 14 1 -0.000000536 -0.000003401 -0.000000078 15 1 0.000001460 0.000000445 0.000003507 16 1 0.000000036 0.000000674 -0.000002232 17 16 0.003055138 0.000976201 -0.004759748 18 8 -0.000093049 -0.000009053 -0.000037339 19 8 0.006879164 -0.003675794 -0.005985301 ------------------------------------------------------------------- Cartesian Forces: Max 0.006900181 RMS 0.002131767 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015453732 RMS 0.002777010 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01259 0.00175 0.00607 0.01046 0.01169 Eigenvalues --- 0.01702 0.01810 0.01935 0.01993 0.02091 Eigenvalues --- 0.02308 0.02839 0.03735 0.04264 0.04433 Eigenvalues --- 0.04526 0.06625 0.07877 0.08530 0.08571 Eigenvalues --- 0.08721 0.10191 0.10519 0.10699 0.10810 Eigenvalues --- 0.10972 0.13630 0.13767 0.14904 0.15447 Eigenvalues --- 0.17908 0.18611 0.26009 0.26327 0.26853 Eigenvalues --- 0.26928 0.27271 0.27930 0.27947 0.28085 Eigenvalues --- 0.32439 0.37069 0.37838 0.39201 0.46035 Eigenvalues --- 0.49577 0.57596 0.60820 0.72627 0.75535 Eigenvalues --- 0.77064 Eigenvectors required to have negative eigenvalues: R8 D5 D32 D9 D15 1 0.75773 0.22459 -0.22111 -0.21775 0.20485 D34 D7 D16 D12 R19 1 -0.19006 0.18059 0.17406 -0.16969 -0.11137 RFO step: Lambda0=6.940720668D-03 Lambda=-1.99706149D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.05804376 RMS(Int)= 0.00797218 Iteration 2 RMS(Cart)= 0.01206755 RMS(Int)= 0.00081321 Iteration 3 RMS(Cart)= 0.00001303 RMS(Int)= 0.00081318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70714 0.00089 0.00000 -0.03167 -0.03161 2.67553 R2 2.58873 0.00011 0.00000 0.02632 0.02653 2.61526 R3 2.06298 0.00001 0.00000 0.00070 0.00070 2.06368 R4 2.58711 0.00079 0.00000 0.02971 0.02955 2.61666 R5 2.05284 0.00000 0.00000 -0.00162 -0.00162 2.05122 R6 2.80433 0.00059 0.00000 0.00941 0.00915 2.81348 R7 2.06204 -0.00001 0.00000 -0.00042 -0.00042 2.06162 R8 3.91075 0.01447 0.00000 -0.27182 -0.27182 3.63893 R9 2.81170 0.00088 0.00000 0.00038 0.00032 2.81203 R10 2.53421 0.00000 0.00000 -0.00218 -0.00218 2.53203 R11 2.79113 0.00031 0.00000 0.00125 0.00147 2.79259 R12 2.53607 -0.00001 0.00000 -0.00138 -0.00138 2.53469 R13 2.06348 0.00000 0.00000 -0.00077 -0.00077 2.06271 R14 2.04023 0.00000 0.00000 -0.00064 -0.00064 2.03959 R15 2.03973 0.00000 0.00000 -0.00027 -0.00027 2.03946 R16 2.04224 0.00000 0.00000 0.00011 0.00011 2.04235 R17 2.04214 0.00000 0.00000 0.00083 0.00083 2.04297 R18 2.69074 -0.00010 0.00000 0.00904 0.00904 2.69977 R19 2.73406 -0.00072 0.00000 0.03602 0.03602 2.77007 A1 2.09682 0.00036 0.00000 -0.00564 -0.00744 2.08938 A2 2.06679 -0.00017 0.00000 0.01288 0.01364 2.08043 A3 2.11302 -0.00006 0.00000 -0.00961 -0.00880 2.10422 A4 2.07285 0.00113 0.00000 -0.01151 -0.01370 2.05915 A5 2.07721 -0.00017 0.00000 0.01690 0.01785 2.09505 A6 2.12325 -0.00075 0.00000 -0.00857 -0.00762 2.11564 A7 2.11209 -0.00196 0.00000 -0.02740 -0.03132 2.08077 A8 2.11955 0.00086 0.00000 0.00069 0.00014 2.11969 A9 1.65372 0.00385 0.00000 0.06177 0.06273 1.71646 A10 2.03752 0.00074 0.00000 0.01021 0.00970 2.04722 A11 1.54178 0.00350 0.00000 0.04400 0.04510 1.58688 A12 1.67083 -0.00559 0.00000 -0.01586 -0.01629 1.65453 A13 2.02384 0.00096 0.00000 -0.00993 -0.01200 2.01183 A14 2.10233 -0.00044 0.00000 0.00236 0.00340 2.10573 A15 2.15684 -0.00055 0.00000 0.00758 0.00861 2.16545 A16 2.01952 0.00037 0.00000 -0.00954 -0.01120 2.00832 A17 2.15146 -0.00018 0.00000 0.00186 0.00268 2.15414 A18 2.11213 -0.00020 0.00000 0.00772 0.00854 2.12068 A19 2.11727 -0.00070 0.00000 -0.01876 -0.02196 2.09532 A20 2.10439 0.00045 0.00000 -0.00766 -0.00870 2.09569 A21 2.03245 0.00038 0.00000 0.00163 0.00033 2.03278 A22 2.15785 0.00000 0.00000 0.00044 0.00044 2.15829 A23 2.15467 0.00000 0.00000 -0.00063 -0.00063 2.15404 A24 1.97060 0.00000 0.00000 0.00018 0.00018 1.97078 A25 2.15286 0.00000 0.00000 0.00164 0.00164 2.15449 A26 2.15773 0.00000 0.00000 -0.00191 -0.00191 2.15581 A27 1.97260 0.00000 0.00000 0.00027 0.00027 1.97287 A28 2.28446 0.00005 0.00000 -0.03472 -0.03472 2.24975 A29 2.06169 0.01545 0.00000 0.03380 0.03380 2.09549 D1 -0.00409 -0.00078 0.00000 -0.00737 -0.00750 -0.01158 D2 -2.99765 -0.00226 0.00000 0.01701 0.01714 -2.98051 D3 3.01601 0.00039 0.00000 -0.02984 -0.03015 2.98586 D4 0.02245 -0.00110 0.00000 -0.00546 -0.00551 0.01694 D5 -0.36570 0.00116 0.00000 -0.11628 -0.11598 -0.48168 D6 3.04173 0.00051 0.00000 -0.00538 -0.00573 3.03600 D7 2.90066 -0.00002 0.00000 -0.09480 -0.09460 2.80606 D8 0.02490 -0.00068 0.00000 0.01610 0.01565 0.04055 D9 0.40209 0.00017 0.00000 0.13361 0.13272 0.53481 D10 -2.92458 -0.00204 0.00000 0.02694 0.02700 -2.89758 D11 -1.18471 -0.00607 0.00000 0.04743 0.04787 -1.13684 D12 -2.89160 0.00175 0.00000 0.11080 0.11002 -2.78158 D13 0.06491 -0.00045 0.00000 0.00413 0.00429 0.06921 D14 1.80478 -0.00448 0.00000 0.02462 0.02517 1.82995 D15 -0.41940 -0.00028 0.00000 -0.13546 -0.13466 -0.55405 D16 2.70250 -0.00134 0.00000 -0.13470 -0.13408 2.56843 D17 2.89892 0.00180 0.00000 -0.03286 -0.03253 2.86639 D18 -0.26236 0.00074 0.00000 -0.03210 -0.03195 -0.29431 D19 1.23073 0.00628 0.00000 -0.03745 -0.03775 1.19298 D20 -1.93056 0.00522 0.00000 -0.03669 -0.03716 -1.96772 D21 0.93024 -0.00115 0.00000 -0.05657 -0.05615 0.87408 D22 -1.18137 0.00047 0.00000 -0.03357 -0.03411 -1.21547 D23 3.06482 -0.00052 0.00000 -0.04785 -0.04773 3.01709 D24 0.05770 0.00105 0.00000 0.01648 0.01641 0.07411 D25 -3.09771 0.00004 0.00000 0.01912 0.01888 -3.07884 D26 -3.06351 0.00215 0.00000 0.01576 0.01588 -3.04763 D27 0.06426 0.00113 0.00000 0.01840 0.01835 0.08260 D28 0.02873 0.00057 0.00000 0.00032 0.00043 0.02917 D29 -3.11144 0.00056 0.00000 0.00321 0.00332 -3.10812 D30 -3.13411 -0.00056 0.00000 0.00094 0.00082 -3.13329 D31 0.00890 -0.00057 0.00000 0.00382 0.00371 0.01261 D32 0.32264 -0.00128 0.00000 0.10549 0.10499 0.42763 D33 -3.07436 -0.00063 0.00000 -0.00226 -0.00257 -3.07693 D34 -2.80547 -0.00029 0.00000 0.10296 0.10262 -2.70284 D35 0.08072 0.00035 0.00000 -0.00479 -0.00494 0.07577 D36 -0.00023 0.00053 0.00000 0.00102 0.00111 0.00088 D37 -3.12894 0.00053 0.00000 0.00183 0.00192 -3.12702 D38 3.12683 -0.00053 0.00000 0.00367 0.00358 3.13041 D39 -0.00188 -0.00053 0.00000 0.00447 0.00439 0.00251 D40 -1.90790 -0.00002 0.00000 0.06730 0.06730 -1.84060 Item Value Threshold Converged? Maximum Force 0.015454 0.000450 NO RMS Force 0.002777 0.000300 NO Maximum Displacement 0.215671 0.001800 NO RMS Displacement 0.060218 0.001200 NO Predicted change in Energy= 2.950666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527355 0.448551 1.732318 2 6 0 0.061908 1.643732 1.132762 3 6 0 -0.696079 1.539198 -0.021299 4 6 0 -1.554487 0.339220 -0.220817 5 6 0 -1.035271 -0.919975 0.378488 6 6 0 0.206161 -0.772935 1.166555 7 1 0 1.244924 0.508732 2.553321 8 1 0 0.429889 2.604408 1.479047 9 1 0 -0.893933 2.406492 -0.652850 10 1 0 0.641576 -1.691427 1.564358 11 6 0 -1.639855 -2.109062 0.238343 12 1 0 -2.551870 -2.254333 -0.320248 13 6 0 -2.717339 0.433160 -0.879803 14 1 0 -3.081305 1.351782 -1.317654 15 1 0 -1.270278 -3.019936 0.683850 16 1 0 -3.390135 -0.400476 -1.025265 17 16 0 1.436923 -0.360433 -0.746978 18 8 0 2.793320 -0.415368 -0.301740 19 8 0 0.655935 0.802781 -1.177949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415827 0.000000 3 C 2.400307 1.384677 0.000000 4 C 2.856704 2.479246 1.488831 0.000000 5 C 2.479419 2.888827 2.514440 1.488061 0.000000 6 C 1.383937 2.421204 2.751544 2.502314 1.477776 7 H 1.092050 2.169272 3.384970 3.944779 3.459825 8 H 2.172870 1.085459 2.157201 3.458087 3.972303 9 H 3.397443 2.164220 1.090964 2.212826 3.485544 10 H 2.149596 3.412561 3.839345 3.483256 2.193910 11 C 3.670169 4.216568 3.777291 2.492429 1.341302 12 H 4.582602 4.913042 4.233699 2.780499 2.137479 13 C 4.165508 3.638697 2.458828 1.339892 2.498725 14 H 4.810466 3.996193 2.721206 2.135300 3.496288 15 H 4.044895 4.870938 4.648940 3.490434 2.135020 16 H 4.865372 4.555488 3.468172 2.136326 2.790303 17 S 2.762006 3.072583 2.947016 3.116872 2.773356 18 O 3.165176 3.709218 4.009349 4.413544 3.921153 19 O 2.934564 2.529714 1.925640 2.452948 2.872379 6 7 8 9 10 6 C 0.000000 7 H 2.155184 0.000000 8 H 3.399140 2.492028 0.000000 9 H 3.824814 4.296014 2.517273 0.000000 10 H 1.091541 2.486519 4.301894 4.905787 0.000000 11 C 2.460607 4.531436 5.295279 4.662709 2.671640 12 H 3.465813 5.505231 5.977935 4.958091 3.750560 13 C 3.766842 5.243241 4.492609 2.696359 4.665845 14 H 4.636070 5.866126 4.660374 2.517732 5.605975 15 H 2.731646 4.719392 5.929262 5.601297 2.489059 16 H 4.228019 5.925935 5.467494 3.774757 4.962600 17 S 2.312259 3.418228 3.841821 3.619064 2.783235 18 O 2.996187 3.376813 4.228008 4.656394 3.121002 19 O 2.860398 3.788898 3.218165 2.291224 3.706957 11 12 13 14 15 11 C 0.000000 12 H 1.079305 0.000000 13 C 2.978946 2.750109 0.000000 14 H 4.059106 3.778780 1.080764 0.000000 15 H 1.079238 1.799122 4.057447 5.137875 0.000000 16 H 2.753081 2.153258 1.081094 1.803129 3.778418 17 S 3.673571 4.436150 4.231468 4.865361 4.055757 18 O 4.776330 5.652715 5.605489 6.218208 4.926255 19 O 3.969303 4.513492 3.406535 3.779931 4.667950 16 17 18 19 16 H 0.000000 17 S 4.835239 0.000000 18 O 6.225659 1.428659 0.000000 19 O 4.223958 1.465860 2.611521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554505 -0.342364 1.740790 2 6 0 -0.112273 -1.577649 1.208750 3 6 0 0.663464 -1.550663 0.062087 4 6 0 1.555284 -0.384329 -0.184772 5 6 0 1.060970 0.916213 0.343025 6 6 0 -0.194237 0.840512 1.119266 7 1 0 -1.284256 -0.342899 2.553215 8 1 0 -0.509622 -2.510029 1.597341 9 1 0 0.847145 -2.453447 -0.522245 10 1 0 -0.610939 1.788608 1.464135 11 6 0 1.698002 2.081075 0.152299 12 1 0 2.620832 2.174904 -0.399499 13 6 0 2.723976 -0.540726 -0.821176 14 1 0 3.069790 -1.489170 -1.207075 15 1 0 1.346277 3.022311 0.546150 16 1 0 3.420044 0.267262 -0.998401 17 16 0 -1.409706 0.363132 -0.788950 18 8 0 -2.770027 0.474680 -0.366872 19 8 0 -0.653482 -0.839690 -1.149631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5637252 0.9387632 0.8578353 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8481309034 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 0.025504 0.003293 0.009086 Ang= 3.13 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) = 0.659370626551E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634179 0.005465357 0.000044409 2 6 0.004593411 -0.001359636 0.004090415 3 6 -0.003027771 -0.000375692 -0.002770877 4 6 -0.001265491 -0.000606172 -0.000641514 5 6 -0.000194808 -0.000011210 -0.000188956 6 6 -0.000368132 -0.003552447 -0.000995619 7 1 -0.000268085 0.000078140 0.000137531 8 1 -0.000172692 -0.000062712 0.000332078 9 1 -0.000636513 0.000597540 0.000111510 10 1 -0.000085321 -0.000151131 0.000241106 11 6 0.000083164 0.000137279 -0.000139789 12 1 0.000026631 -0.000001352 -0.000039506 13 6 0.000145194 -0.000103825 0.000131725 14 1 -0.000000080 -0.000003647 0.000023335 15 1 0.000012218 0.000009313 0.000000407 16 1 0.000035107 -0.000011334 -0.000052126 17 16 0.001247959 -0.003527353 0.001609746 18 8 0.000210990 -0.000157337 0.000364135 19 8 -0.000969960 0.003636219 -0.002258012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465357 RMS 0.001569449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004780507 RMS 0.000970954 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03214 0.00200 0.00649 0.01058 0.01284 Eigenvalues --- 0.01705 0.01810 0.01935 0.01994 0.02103 Eigenvalues --- 0.02316 0.02837 0.03817 0.04262 0.04433 Eigenvalues --- 0.04530 0.06637 0.07847 0.08530 0.08574 Eigenvalues --- 0.08738 0.10176 0.10498 0.10695 0.10807 Eigenvalues --- 0.10941 0.13619 0.13725 0.14903 0.15432 Eigenvalues --- 0.17902 0.18582 0.26008 0.26326 0.26853 Eigenvalues --- 0.26928 0.27268 0.27924 0.27946 0.28085 Eigenvalues --- 0.32264 0.37029 0.37795 0.39196 0.46027 Eigenvalues --- 0.49576 0.57546 0.60736 0.72613 0.75534 Eigenvalues --- 0.77063 Eigenvectors required to have negative eigenvalues: R8 D5 D32 D9 D15 1 -0.76582 -0.21403 0.20544 0.19517 -0.18724 D7 D34 D12 D16 R19 1 -0.17949 0.17241 0.16376 -0.15968 0.14308 RFO step: Lambda0=3.228238151D-05 Lambda=-3.34829067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01725616 RMS(Int)= 0.00013952 Iteration 2 RMS(Cart)= 0.00021447 RMS(Int)= 0.00001791 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67553 -0.00248 0.00000 -0.00724 -0.00723 2.66830 R2 2.61526 0.00388 0.00000 0.00725 0.00726 2.62252 R3 2.06368 -0.00007 0.00000 -0.00009 -0.00009 2.06358 R4 2.61666 0.00478 0.00000 0.00714 0.00714 2.62380 R5 2.05122 -0.00001 0.00000 -0.00024 -0.00024 2.05098 R6 2.81348 0.00098 0.00000 -0.00006 -0.00006 2.81343 R7 2.06162 0.00053 0.00000 0.00122 0.00122 2.06284 R8 3.63893 0.00053 0.00000 0.02859 0.02859 3.66752 R9 2.81203 0.00037 0.00000 0.00002 0.00001 2.81204 R10 2.53203 -0.00022 0.00000 -0.00030 -0.00030 2.53173 R11 2.79259 0.00085 0.00000 0.00039 0.00039 2.79298 R12 2.53469 -0.00017 0.00000 0.00010 0.00010 2.53480 R13 2.06271 0.00018 0.00000 0.00024 0.00024 2.06295 R14 2.03959 0.00000 0.00000 -0.00004 -0.00004 2.03955 R15 2.03946 0.00000 0.00000 0.00009 0.00009 2.03955 R16 2.04235 -0.00001 0.00000 0.00012 0.00012 2.04247 R17 2.04297 -0.00001 0.00000 0.00018 0.00018 2.04315 R18 2.69977 0.00032 0.00000 0.00194 0.00194 2.70172 R19 2.77007 0.00428 0.00000 0.00951 0.00951 2.77959 A1 2.08938 0.00001 0.00000 0.00207 0.00203 2.09141 A2 2.08043 -0.00006 0.00000 0.00238 0.00238 2.08281 A3 2.10422 0.00008 0.00000 -0.00315 -0.00316 2.10106 A4 2.05915 -0.00016 0.00000 0.00057 0.00051 2.05966 A5 2.09505 -0.00012 0.00000 0.00257 0.00254 2.09759 A6 2.11564 0.00032 0.00000 -0.00055 -0.00059 2.11505 A7 2.08077 0.00032 0.00000 0.00364 0.00364 2.08441 A8 2.11969 -0.00027 0.00000 -0.00339 -0.00336 2.11633 A9 1.71646 -0.00084 0.00000 -0.01566 -0.01567 1.70079 A10 2.04722 0.00000 0.00000 -0.00108 -0.00111 2.04611 A11 1.58688 -0.00017 0.00000 0.00708 0.00711 1.59399 A12 1.65453 0.00085 0.00000 0.01213 0.01212 1.66665 A13 2.01183 -0.00044 0.00000 -0.00017 -0.00022 2.01162 A14 2.10573 0.00035 0.00000 0.00024 0.00026 2.10599 A15 2.16545 0.00009 0.00000 -0.00013 -0.00012 2.16534 A16 2.00832 0.00052 0.00000 0.00190 0.00185 2.01016 A17 2.15414 -0.00035 0.00000 -0.00165 -0.00162 2.15251 A18 2.12068 -0.00017 0.00000 -0.00021 -0.00019 2.12049 A19 2.09532 0.00004 0.00000 0.00243 0.00239 2.09771 A20 2.09569 0.00001 0.00000 -0.00276 -0.00275 2.09295 A21 2.03278 -0.00002 0.00000 0.00019 0.00021 2.03299 A22 2.15829 0.00000 0.00000 0.00020 0.00020 2.15850 A23 2.15404 -0.00001 0.00000 -0.00015 -0.00015 2.15389 A24 1.97078 0.00001 0.00000 -0.00004 -0.00005 1.97074 A25 2.15449 -0.00001 0.00000 0.00012 0.00012 2.15461 A26 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A27 1.97287 0.00001 0.00000 0.00001 0.00001 1.97289 A28 2.24975 0.00050 0.00000 -0.00510 -0.00510 2.24464 A29 2.09549 -0.00342 0.00000 -0.01451 -0.01451 2.08098 D1 -0.01158 0.00017 0.00000 0.00782 0.00782 -0.00376 D2 -2.98051 -0.00013 0.00000 -0.00871 -0.00873 -2.98924 D3 2.98586 0.00042 0.00000 0.01770 0.01772 3.00359 D4 0.01694 0.00011 0.00000 0.00117 0.00117 0.01811 D5 -0.48168 0.00029 0.00000 0.01013 0.01013 -0.47155 D6 3.03600 0.00019 0.00000 0.01053 0.01052 3.04652 D7 2.80606 0.00005 0.00000 -0.00036 -0.00035 2.80571 D8 0.04055 -0.00005 0.00000 0.00004 0.00004 0.04059 D9 0.53481 -0.00035 0.00000 -0.01442 -0.01443 0.52038 D10 -2.89758 -0.00014 0.00000 -0.01786 -0.01787 -2.91545 D11 -1.13684 0.00027 0.00000 -0.01438 -0.01435 -1.15119 D12 -2.78158 -0.00009 0.00000 0.00264 0.00262 -2.77896 D13 0.06921 0.00012 0.00000 -0.00080 -0.00082 0.06839 D14 1.82995 0.00052 0.00000 0.00269 0.00270 1.83265 D15 -0.55405 0.00036 0.00000 0.00383 0.00384 -0.55022 D16 2.56843 0.00039 0.00000 0.00033 0.00033 2.56876 D17 2.86639 0.00021 0.00000 0.00755 0.00755 2.87394 D18 -0.29431 0.00023 0.00000 0.00405 0.00405 -0.29026 D19 1.19298 -0.00066 0.00000 -0.00974 -0.00973 1.18325 D20 -1.96772 -0.00064 0.00000 -0.01324 -0.01323 -1.98095 D21 0.87408 0.00070 0.00000 0.02911 0.02912 0.90320 D22 -1.21547 0.00049 0.00000 0.02575 0.02581 -1.18967 D23 3.01709 0.00045 0.00000 0.02536 0.02529 3.04238 D24 0.07411 -0.00004 0.00000 0.01217 0.01217 0.08628 D25 -3.07884 0.00000 0.00000 0.01669 0.01669 -3.06215 D26 -3.04763 -0.00006 0.00000 0.01580 0.01581 -3.03183 D27 0.08260 -0.00002 0.00000 0.02032 0.02032 0.10292 D28 0.02917 -0.00003 0.00000 0.00212 0.00212 0.03129 D29 -3.10812 -0.00006 0.00000 0.00105 0.00106 -3.10706 D30 -3.13329 -0.00001 0.00000 -0.00170 -0.00170 -3.13499 D31 0.01261 -0.00004 0.00000 -0.00277 -0.00277 0.00984 D32 0.42763 -0.00023 0.00000 -0.02002 -0.02002 0.40761 D33 -3.07693 -0.00013 0.00000 -0.02104 -0.02104 -3.09798 D34 -2.70284 -0.00027 0.00000 -0.02443 -0.02443 -2.72728 D35 0.07577 -0.00016 0.00000 -0.02545 -0.02545 0.05032 D36 0.00088 0.00002 0.00000 0.00037 0.00038 0.00126 D37 -3.12702 -0.00003 0.00000 -0.00049 -0.00049 -3.12751 D38 3.13041 0.00006 0.00000 0.00518 0.00518 3.13559 D39 0.00251 0.00002 0.00000 0.00432 0.00431 0.00682 D40 -1.84060 0.00054 0.00000 -0.01381 -0.01381 -1.85441 Item Value Threshold Converged? Maximum Force 0.004781 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.066728 0.001800 NO RMS Displacement 0.017243 0.001200 NO Predicted change in Energy=-1.526245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532611 0.458644 1.727559 2 6 0 0.072122 1.649379 1.124363 3 6 0 -0.699987 1.541964 -0.024604 4 6 0 -1.557719 0.340844 -0.219879 5 6 0 -1.032719 -0.917853 0.375440 6 6 0 0.204532 -0.769186 1.170133 7 1 0 1.245846 0.517860 2.552334 8 1 0 0.437902 2.611817 1.467680 9 1 0 -0.908669 2.411869 -0.650163 10 1 0 0.631803 -1.685591 1.581692 11 6 0 -1.627676 -2.110147 0.221493 12 1 0 -2.533754 -2.257962 -0.345983 13 6 0 -2.726447 0.433914 -0.868183 14 1 0 -3.095570 1.352448 -1.302043 15 1 0 -1.254969 -3.021704 0.663089 16 1 0 -3.399068 -0.400781 -1.009014 17 16 0 1.427693 -0.376429 -0.739398 18 8 0 2.778780 -0.450679 -0.277821 19 8 0 0.672725 0.805699 -1.182256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412001 0.000000 3 C 2.400615 1.388457 0.000000 4 C 2.859348 2.485082 1.488801 0.000000 5 C 2.484598 2.893482 2.514248 1.488068 0.000000 6 C 1.387777 2.422619 2.754445 2.503962 1.477981 7 H 1.092001 2.167272 3.387575 3.946704 3.462946 8 H 2.170867 1.085333 2.160159 3.462323 3.976718 9 H 3.397932 2.166168 1.091607 2.212590 3.486301 10 H 2.151478 3.412392 3.843301 3.485125 2.194333 11 C 3.678826 4.223568 3.776120 2.491396 1.341357 12 H 4.591527 4.921364 4.231480 2.778909 2.137627 13 C 4.166527 3.644116 2.458849 1.339733 2.498516 14 H 4.810516 4.001235 2.721504 2.135277 3.496222 15 H 4.054794 4.877803 4.648440 3.489701 2.135024 16 H 4.866779 4.561098 3.468193 2.136190 2.789926 17 S 2.753978 3.068400 2.952658 3.114011 2.754929 18 O 3.145424 3.701670 4.017035 4.408525 3.895193 19 O 2.933786 2.528440 1.940769 2.473285 2.881941 6 7 8 9 10 6 C 0.000000 7 H 2.156687 0.000000 8 H 3.402084 2.492771 0.000000 9 H 3.830379 4.299442 2.517637 0.000000 10 H 1.091668 2.484832 4.303291 4.913594 0.000000 11 C 2.460707 4.538322 5.302503 4.661049 2.671261 12 H 3.466017 5.512786 5.986223 4.953861 3.750239 13 C 3.767335 5.242718 4.495845 2.695209 4.666050 14 H 4.637203 5.865207 4.662918 2.515920 5.607041 15 H 2.731497 4.727772 5.937149 5.600738 2.487758 16 H 4.227332 5.924722 5.471024 3.773838 4.960888 17 S 2.301454 3.415892 3.844541 3.638840 2.781151 18 O 2.970652 3.361210 4.231473 4.682959 3.097145 19 O 2.869356 3.789259 3.215489 2.315969 3.721237 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 C 2.977740 2.748821 0.000000 14 H 4.057762 3.776870 1.080829 0.000000 15 H 1.079284 1.799117 4.056024 5.136415 0.000000 16 H 2.752074 2.153486 1.081188 1.803271 3.776550 17 S 3.642028 4.403181 4.234397 4.874987 4.020090 18 O 4.734976 5.611946 5.607010 6.229630 4.875101 19 O 3.970454 4.512967 3.433836 3.809636 4.665867 16 17 18 19 16 H 0.000000 17 S 4.834347 0.000000 18 O 6.221169 1.429686 0.000000 19 O 4.250306 1.470893 2.613802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567087 -0.390305 1.725571 2 6 0 -0.113744 -1.607781 1.172417 3 6 0 0.682401 -1.551368 0.036290 4 6 0 1.562716 -0.370752 -0.182157 5 6 0 1.046113 0.915346 0.359524 6 6 0 -0.208715 0.812665 1.133662 7 1 0 -1.297242 -0.410513 2.537316 8 1 0 -0.501395 -2.552283 1.540645 9 1 0 0.889537 -2.445183 -0.555144 10 1 0 -0.629429 1.748957 1.505277 11 6 0 1.662785 2.092535 0.177368 12 1 0 2.582068 2.207141 -0.376383 13 6 0 2.742339 -0.503603 -0.803224 14 1 0 3.105327 -1.441902 -1.198225 15 1 0 1.295952 3.024181 0.580264 16 1 0 3.430731 0.315506 -0.958609 17 16 0 -1.400178 0.373535 -0.785784 18 8 0 -2.758730 0.483969 -0.354342 19 8 0 -0.655464 -0.834330 -1.173072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5620878 0.9432149 0.8580106 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8157974515 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009264 0.002288 -0.003457 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644883209787E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125800 0.000821432 0.000365918 2 6 0.000506364 -0.000193542 0.000591635 3 6 -0.000304757 -0.000006194 -0.000511379 4 6 0.000174419 -0.000089235 -0.000073737 5 6 -0.000207001 0.000015528 0.000151396 6 6 -0.000305776 -0.000596145 -0.000561294 7 1 0.000037466 0.000026213 -0.000009635 8 1 0.000070245 0.000025099 -0.000030381 9 1 0.000055609 -0.000051757 -0.000029646 10 1 0.000010765 -0.000038129 0.000054450 11 6 0.000022550 0.000011552 -0.000049922 12 1 0.000008148 -0.000006766 -0.000012382 13 6 0.000068200 -0.000014885 -0.000108907 14 1 -0.000004775 0.000004851 -0.000003817 15 1 -0.000001975 -0.000001475 0.000000820 16 1 -0.000000177 -0.000007936 -0.000006630 17 16 0.000487601 -0.000678193 0.000512060 18 8 0.000290760 -0.000029457 -0.000110808 19 8 -0.001033465 0.000809041 -0.000167743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033465 RMS 0.000311900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089045 RMS 0.000199063 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03057 0.00209 0.00802 0.01059 0.01174 Eigenvalues --- 0.01704 0.01811 0.01934 0.01980 0.02053 Eigenvalues --- 0.02385 0.02837 0.03829 0.04397 0.04461 Eigenvalues --- 0.04638 0.06721 0.07881 0.08530 0.08565 Eigenvalues --- 0.08706 0.10163 0.10503 0.10697 0.10808 Eigenvalues --- 0.10942 0.13616 0.13727 0.14903 0.15454 Eigenvalues --- 0.17912 0.18583 0.26008 0.26326 0.26853 Eigenvalues --- 0.26928 0.27266 0.27924 0.27946 0.28085 Eigenvalues --- 0.31967 0.37040 0.37808 0.39194 0.46023 Eigenvalues --- 0.49570 0.57554 0.60771 0.72546 0.75534 Eigenvalues --- 0.77058 Eigenvectors required to have negative eigenvalues: R8 D5 D15 D9 D32 1 -0.75890 -0.21029 -0.19854 0.18927 0.18479 D7 D16 D12 D34 R19 1 -0.18432 -0.17520 0.17361 0.14444 0.14355 RFO step: Lambda0=7.765252266D-06 Lambda=-2.34631260D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00568717 RMS(Int)= 0.00002351 Iteration 2 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66830 -0.00020 0.00000 0.00029 0.00029 2.66859 R2 2.62252 0.00085 0.00000 0.00025 0.00025 2.62277 R3 2.06358 0.00002 0.00000 -0.00007 -0.00007 2.06351 R4 2.62380 0.00066 0.00000 0.00003 0.00003 2.62383 R5 2.05098 0.00004 0.00000 0.00014 0.00014 2.05112 R6 2.81343 0.00001 0.00000 -0.00045 -0.00045 2.81297 R7 2.06284 -0.00003 0.00000 -0.00018 -0.00018 2.06266 R8 3.66752 -0.00036 0.00000 0.00573 0.00573 3.67325 R9 2.81204 -0.00013 0.00000 -0.00021 -0.00021 2.81183 R10 2.53173 0.00000 0.00000 0.00017 0.00017 2.53190 R11 2.79298 -0.00004 0.00000 -0.00039 -0.00039 2.79259 R12 2.53480 -0.00001 0.00000 0.00010 0.00010 2.53489 R13 2.06295 0.00006 0.00000 0.00008 0.00008 2.06303 R14 2.03955 0.00000 0.00000 0.00002 0.00002 2.03958 R15 2.03955 0.00000 0.00000 -0.00002 -0.00002 2.03953 R16 2.04247 0.00001 0.00000 -0.00001 -0.00001 2.04246 R17 2.04315 0.00001 0.00000 -0.00002 -0.00002 2.04312 R18 2.70172 0.00024 0.00000 -0.00020 -0.00020 2.70152 R19 2.77959 0.00109 0.00000 0.00085 0.00085 2.78044 A1 2.09141 -0.00010 0.00000 0.00008 0.00007 2.09148 A2 2.08281 0.00003 0.00000 -0.00014 -0.00013 2.08268 A3 2.10106 0.00007 0.00000 0.00016 0.00016 2.10122 A4 2.05966 -0.00012 0.00000 0.00085 0.00084 2.06050 A5 2.09759 0.00007 0.00000 -0.00025 -0.00025 2.09735 A6 2.11505 0.00005 0.00000 -0.00038 -0.00037 2.11468 A7 2.08441 0.00009 0.00000 0.00238 0.00236 2.08677 A8 2.11633 0.00007 0.00000 -0.00028 -0.00029 2.11604 A9 1.70079 0.00003 0.00000 -0.00062 -0.00062 1.70017 A10 2.04611 -0.00013 0.00000 -0.00036 -0.00037 2.04574 A11 1.59399 -0.00006 0.00000 -0.00611 -0.00611 1.58789 A12 1.66665 -0.00008 0.00000 0.00060 0.00059 1.66724 A13 2.01162 0.00013 0.00000 0.00072 0.00071 2.01233 A14 2.10599 -0.00007 0.00000 -0.00028 -0.00028 2.10571 A15 2.16534 -0.00006 0.00000 -0.00039 -0.00038 2.16495 A16 2.01016 -0.00006 0.00000 0.00049 0.00048 2.01065 A17 2.15251 0.00001 0.00000 -0.00023 -0.00023 2.15228 A18 2.12049 0.00005 0.00000 -0.00024 -0.00024 2.12025 A19 2.09771 0.00012 0.00000 0.00199 0.00198 2.09969 A20 2.09295 -0.00008 0.00000 -0.00064 -0.00064 2.09231 A21 2.03299 -0.00004 0.00000 -0.00014 -0.00014 2.03285 A22 2.15850 0.00000 0.00000 -0.00004 -0.00004 2.15846 A23 2.15389 0.00000 0.00000 0.00009 0.00009 2.15398 A24 1.97074 0.00000 0.00000 -0.00006 -0.00006 1.97068 A25 2.15461 0.00000 0.00000 -0.00002 -0.00002 2.15459 A26 2.15568 0.00000 0.00000 0.00003 0.00003 2.15572 A27 1.97289 0.00000 0.00000 -0.00001 -0.00001 1.97287 A28 2.24464 -0.00004 0.00000 0.00059 0.00059 2.24524 A29 2.08098 0.00048 0.00000 0.00066 0.00066 2.08164 D1 -0.00376 0.00000 0.00000 0.00257 0.00257 -0.00119 D2 -2.98924 -0.00001 0.00000 0.00104 0.00104 -2.98820 D3 3.00359 0.00000 0.00000 0.00342 0.00342 3.00700 D4 0.01811 -0.00001 0.00000 0.00189 0.00189 0.02000 D5 -0.47155 0.00003 0.00000 0.00561 0.00561 -0.46593 D6 3.04652 0.00001 0.00000 0.00198 0.00198 3.04849 D7 2.80571 0.00004 0.00000 0.00478 0.00478 2.81049 D8 0.04059 0.00002 0.00000 0.00114 0.00114 0.04173 D9 0.52038 -0.00012 0.00000 -0.00911 -0.00911 0.51127 D10 -2.91545 -0.00002 0.00000 -0.00233 -0.00233 -2.91778 D11 -1.15119 -0.00008 0.00000 -0.00209 -0.00209 -1.15328 D12 -2.77896 -0.00010 0.00000 -0.00756 -0.00756 -2.78653 D13 0.06839 0.00000 0.00000 -0.00078 -0.00078 0.06761 D14 1.83265 -0.00006 0.00000 -0.00054 -0.00054 1.83212 D15 -0.55022 0.00008 0.00000 0.00734 0.00734 -0.54288 D16 2.56876 0.00010 0.00000 0.00975 0.00975 2.57851 D17 2.87394 -0.00005 0.00000 0.00084 0.00084 2.87478 D18 -0.29026 -0.00003 0.00000 0.00324 0.00324 -0.28702 D19 1.18325 0.00009 0.00000 0.00338 0.00337 1.18663 D20 -1.98095 0.00011 0.00000 0.00578 0.00578 -1.97517 D21 0.90320 -0.00027 0.00000 -0.01088 -0.01088 0.89232 D22 -1.18967 -0.00036 0.00000 -0.01222 -0.01222 -1.20189 D23 3.04238 -0.00021 0.00000 -0.01116 -0.01117 3.03122 D24 0.08628 -0.00007 0.00000 0.00050 0.00050 0.08678 D25 -3.06215 0.00000 0.00000 0.00501 0.00501 -3.05714 D26 -3.03183 -0.00009 0.00000 -0.00200 -0.00200 -3.03383 D27 0.10292 -0.00002 0.00000 0.00251 0.00251 0.10543 D28 0.03129 -0.00001 0.00000 -0.00161 -0.00160 0.02968 D29 -3.10706 -0.00002 0.00000 -0.00179 -0.00179 -3.10885 D30 -3.13499 0.00001 0.00000 0.00104 0.00104 -3.13396 D31 0.00984 0.00001 0.00000 0.00085 0.00085 0.01069 D32 0.40761 0.00002 0.00000 -0.00678 -0.00678 0.40082 D33 -3.09798 0.00003 0.00000 -0.00339 -0.00339 -3.10137 D34 -2.72728 -0.00005 0.00000 -0.01120 -0.01121 -2.73848 D35 0.05032 -0.00004 0.00000 -0.00781 -0.00781 0.04251 D36 0.00126 -0.00002 0.00000 -0.00214 -0.00214 -0.00089 D37 -3.12751 -0.00004 0.00000 -0.00167 -0.00167 -3.12917 D38 3.13559 0.00005 0.00000 0.00265 0.00265 3.13823 D39 0.00682 0.00004 0.00000 0.00312 0.00312 0.00995 D40 -1.85441 -0.00042 0.00000 -0.00013 -0.00013 -1.85454 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.018640 0.001800 NO RMS Displacement 0.005696 0.001200 NO Predicted change in Energy=-7.859062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533757 0.458930 1.729663 2 6 0 0.075678 1.649677 1.124297 3 6 0 -0.702506 1.542758 -0.020630 4 6 0 -1.559216 0.341352 -0.216808 5 6 0 -1.035373 -0.917345 0.379249 6 6 0 0.200056 -0.769482 1.176541 7 1 0 1.248726 0.518182 2.552884 8 1 0 0.446536 2.611704 1.463521 9 1 0 -0.911483 2.412387 -0.646311 10 1 0 0.624248 -1.685948 1.591246 11 6 0 -1.627396 -2.110389 0.219468 12 1 0 -2.530918 -2.258284 -0.352072 13 6 0 -2.725750 0.433503 -0.869367 14 1 0 -3.093949 1.351718 -1.304674 15 1 0 -1.254992 -3.022465 0.660220 16 1 0 -3.397201 -0.401698 -1.012656 17 16 0 1.428491 -0.376724 -0.737731 18 8 0 2.783784 -0.442650 -0.287685 19 8 0 0.664944 0.798883 -1.184716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412156 0.000000 3 C 2.401365 1.388473 0.000000 4 C 2.860614 2.486595 1.488561 0.000000 5 C 2.485944 2.894673 2.514519 1.487956 0.000000 6 C 1.387910 2.422917 2.755773 2.504078 1.477776 7 H 1.091964 2.167299 3.388220 3.948038 3.464467 8 H 2.170916 1.085405 2.160011 3.464253 3.978176 9 H 3.398524 2.165932 1.091514 2.212061 3.486292 10 H 2.151243 3.412530 3.844861 3.485186 2.194090 11 C 3.681395 4.225787 3.776049 2.491188 1.341408 12 H 4.594465 4.924040 4.230941 2.778598 2.137664 13 C 4.168931 3.647159 2.458519 1.339823 2.498241 14 H 4.812954 4.004399 2.721078 2.135345 3.495995 15 H 4.057517 4.880058 4.648662 3.489555 2.135113 16 H 4.869643 4.564602 3.467911 2.136279 2.789538 17 S 2.754432 3.066521 2.956314 3.116630 2.758721 18 O 3.153594 3.702076 4.020868 4.413766 3.905905 19 O 2.937070 2.530340 1.943801 2.468413 2.877933 6 7 8 9 10 6 C 0.000000 7 H 2.156874 0.000000 8 H 3.402283 2.492600 0.000000 9 H 3.831787 4.299926 2.517009 0.000000 10 H 1.091710 2.484533 4.303220 4.915432 0.000000 11 C 2.460407 4.541618 5.305377 4.660215 2.670548 12 H 3.465748 5.516633 5.989858 4.952203 3.749551 13 C 3.767393 5.245515 4.500036 2.693937 4.665745 14 H 4.637497 5.868080 4.667495 2.514283 5.607027 15 H 2.731243 4.731486 5.940063 5.600235 2.486893 16 H 4.227068 5.928228 5.475981 3.772542 4.960006 17 S 2.308191 3.414867 3.839329 3.641836 2.790163 18 O 2.987712 3.368744 4.225935 4.683465 3.120859 19 O 2.872528 3.793316 3.216703 2.319137 3.725856 11 12 13 14 15 11 C 0.000000 12 H 1.079298 0.000000 13 C 2.977134 2.747957 0.000000 14 H 4.057089 3.775787 1.080824 0.000000 15 H 1.079272 1.799082 4.055426 5.135761 0.000000 16 H 2.751357 2.152609 1.081175 1.803248 3.775710 17 S 3.641465 4.400673 4.234562 4.874566 4.019365 18 O 4.743107 5.616648 5.609007 6.229106 4.885251 19 O 3.961113 4.500345 3.424872 3.801222 4.657536 16 17 18 19 16 H 0.000000 17 S 4.833582 0.000000 18 O 6.223490 1.429583 0.000000 19 O 4.239342 1.471343 2.614489 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567869 -0.393409 1.727004 2 6 0 -0.118899 -1.610304 1.168633 3 6 0 0.682446 -1.552909 0.036198 4 6 0 1.563134 -0.372693 -0.181270 5 6 0 1.049761 0.912895 0.364373 6 6 0 -0.202829 0.811011 1.141844 7 1 0 -1.299139 -0.414498 2.537673 8 1 0 -0.512494 -2.554739 1.530890 9 1 0 0.888272 -2.445433 -0.557469 10 1 0 -0.619021 1.747146 1.519026 11 6 0 1.665017 2.090287 0.178410 12 1 0 2.581553 2.204899 -0.379901 13 6 0 2.740015 -0.504903 -0.807845 14 1 0 3.100591 -1.442520 -1.206645 15 1 0 1.300032 3.022013 0.582764 16 1 0 3.428241 0.314095 -0.964458 17 16 0 -1.401497 0.377562 -0.782491 18 8 0 -2.763707 0.480203 -0.361118 19 8 0 -0.649886 -0.824178 -1.177147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5611387 0.9416812 0.8576786 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7324645980 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001139 -0.000002 0.000421 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644470931258E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023845 -0.000220746 0.000030707 2 6 -0.000178757 0.000068100 -0.000091597 3 6 -0.000066293 0.000031880 0.000161614 4 6 -0.000010071 0.000021700 0.000054958 5 6 0.000134246 0.000026612 -0.000081719 6 6 0.000041301 0.000152584 0.000164198 7 1 0.000035122 0.000009232 -0.000026564 8 1 0.000031156 -0.000002208 -0.000019024 9 1 0.000036262 -0.000017427 -0.000011545 10 1 0.000051975 0.000012454 -0.000100521 11 6 -0.000041352 -0.000005343 0.000065278 12 1 -0.000007092 0.000002201 0.000010387 13 6 0.000020343 -0.000021576 -0.000066424 14 1 -0.000000358 -0.000001394 0.000002362 15 1 0.000003183 -0.000001120 -0.000005873 16 1 -0.000000154 0.000002667 -0.000000427 17 16 -0.000069899 0.000021382 -0.000186321 18 8 -0.000162232 -0.000003210 0.000095780 19 8 0.000206467 -0.000075787 0.000004730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220746 RMS 0.000079610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365201 RMS 0.000083088 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03763 0.00468 0.00838 0.01048 0.01170 Eigenvalues --- 0.01706 0.01801 0.01933 0.02000 0.02089 Eigenvalues --- 0.02460 0.02878 0.03805 0.04416 0.04488 Eigenvalues --- 0.05030 0.06762 0.07888 0.08530 0.08576 Eigenvalues --- 0.08814 0.10161 0.10505 0.10699 0.10809 Eigenvalues --- 0.10944 0.13655 0.13766 0.14902 0.15459 Eigenvalues --- 0.17913 0.18802 0.26009 0.26327 0.26853 Eigenvalues --- 0.26928 0.27266 0.27929 0.27946 0.28085 Eigenvalues --- 0.31893 0.37046 0.37828 0.39194 0.46020 Eigenvalues --- 0.49574 0.57572 0.60842 0.72759 0.75538 Eigenvalues --- 0.77065 Eigenvectors required to have negative eigenvalues: R8 D5 D15 D9 D32 1 -0.74934 -0.21000 -0.19916 0.19725 0.19249 D16 D7 D12 D34 R19 1 -0.19019 -0.18647 0.18167 0.17112 0.14618 RFO step: Lambda0=5.301667980D-07 Lambda=-5.52991204D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00431429 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66859 0.00006 0.00000 -0.00023 -0.00023 2.66836 R2 2.62277 -0.00020 0.00000 0.00010 0.00009 2.62287 R3 2.06351 0.00000 0.00000 0.00002 0.00002 2.06354 R4 2.62383 -0.00009 0.00000 0.00017 0.00018 2.62401 R5 2.05112 0.00000 0.00000 0.00001 0.00001 2.05113 R6 2.81297 -0.00005 0.00000 0.00011 0.00011 2.81308 R7 2.06266 -0.00001 0.00000 0.00004 0.00004 2.06270 R8 3.67325 0.00006 0.00000 -0.00242 -0.00242 3.67083 R9 2.81183 0.00005 0.00000 0.00008 0.00008 2.81191 R10 2.53190 0.00001 0.00000 -0.00002 -0.00002 2.53188 R11 2.79259 0.00002 0.00000 0.00003 0.00003 2.79262 R12 2.53489 0.00002 0.00000 -0.00001 -0.00001 2.53488 R13 2.06303 -0.00003 0.00000 -0.00003 -0.00003 2.06301 R14 2.03958 0.00000 0.00000 -0.00001 -0.00001 2.03957 R15 2.03953 0.00000 0.00000 0.00001 0.00001 2.03954 R16 2.04246 0.00000 0.00000 0.00001 0.00001 2.04247 R17 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R18 2.70152 -0.00012 0.00000 0.00013 0.00013 2.70165 R19 2.78044 -0.00016 0.00000 0.00016 0.00016 2.78059 A1 2.09148 -0.00005 0.00000 -0.00031 -0.00031 2.09117 A2 2.08268 0.00001 0.00000 0.00014 0.00014 2.08282 A3 2.10122 0.00003 0.00000 0.00005 0.00005 2.10127 A4 2.06050 0.00006 0.00000 -0.00014 -0.00014 2.06035 A5 2.09735 -0.00004 0.00000 0.00007 0.00007 2.09741 A6 2.11468 -0.00002 0.00000 -0.00011 -0.00011 2.11456 A7 2.08677 0.00002 0.00000 -0.00006 -0.00006 2.08671 A8 2.11604 -0.00008 0.00000 -0.00031 -0.00031 2.11574 A9 1.70017 0.00004 0.00000 0.00047 0.00047 1.70064 A10 2.04574 0.00008 0.00000 0.00018 0.00018 2.04593 A11 1.58789 -0.00015 0.00000 0.00044 0.00044 1.58833 A12 1.66724 0.00006 0.00000 -0.00024 -0.00024 1.66701 A13 2.01233 -0.00010 0.00000 -0.00027 -0.00027 2.01206 A14 2.10571 0.00006 0.00000 0.00016 0.00016 2.10587 A15 2.16495 0.00004 0.00000 0.00013 0.00014 2.16509 A16 2.01065 0.00006 0.00000 -0.00001 -0.00001 2.01064 A17 2.15228 -0.00002 0.00000 0.00006 0.00006 2.15235 A18 2.12025 -0.00004 0.00000 -0.00006 -0.00005 2.12020 A19 2.09969 0.00000 0.00000 -0.00081 -0.00081 2.09888 A20 2.09231 0.00002 0.00000 0.00015 0.00015 2.09246 A21 2.03285 0.00000 0.00000 0.00012 0.00012 2.03297 A22 2.15846 0.00000 0.00000 0.00003 0.00003 2.15849 A23 2.15398 0.00000 0.00000 -0.00004 -0.00004 2.15394 A24 1.97068 0.00000 0.00000 0.00001 0.00001 1.97069 A25 2.15459 0.00000 0.00000 -0.00002 -0.00002 2.15457 A26 2.15572 0.00000 0.00000 0.00001 0.00001 2.15572 A27 1.97287 0.00000 0.00000 0.00002 0.00002 1.97289 A28 2.24524 0.00009 0.00000 -0.00044 -0.00044 2.24480 A29 2.08164 -0.00037 0.00000 -0.00031 -0.00031 2.08133 D1 -0.00119 0.00002 0.00000 -0.00158 -0.00158 -0.00278 D2 -2.98820 0.00009 0.00000 -0.00023 -0.00023 -2.98843 D3 3.00700 -0.00004 0.00000 -0.00257 -0.00257 3.00443 D4 0.02000 0.00002 0.00000 -0.00122 -0.00122 0.01878 D5 -0.46593 -0.00002 0.00000 -0.00250 -0.00250 -0.46843 D6 3.04849 -0.00006 0.00000 -0.00086 -0.00086 3.04763 D7 2.81049 0.00005 0.00000 -0.00150 -0.00150 2.80899 D8 0.04173 0.00001 0.00000 0.00014 0.00014 0.04187 D9 0.51127 0.00001 0.00000 0.00216 0.00216 0.51343 D10 -2.91778 0.00008 0.00000 0.00144 0.00144 -2.91633 D11 -1.15328 0.00016 0.00000 0.00138 0.00138 -1.15189 D12 -2.78653 -0.00005 0.00000 0.00081 0.00081 -2.78572 D13 0.06761 0.00002 0.00000 0.00010 0.00010 0.06771 D14 1.83212 0.00009 0.00000 0.00003 0.00004 1.83215 D15 -0.54288 0.00001 0.00000 0.00157 0.00157 -0.54131 D16 2.57851 0.00004 0.00000 0.00271 0.00271 2.58122 D17 2.87478 -0.00003 0.00000 0.00233 0.00233 2.87711 D18 -0.28702 0.00000 0.00000 0.00347 0.00347 -0.28355 D19 1.18663 -0.00002 0.00000 0.00235 0.00235 1.18898 D20 -1.97517 0.00000 0.00000 0.00350 0.00350 -1.97168 D21 0.89232 0.00022 0.00000 0.00425 0.00425 0.89658 D22 -1.20189 0.00022 0.00000 0.00420 0.00420 -1.19768 D23 3.03122 0.00016 0.00000 0.00398 0.00398 3.03520 D24 0.08678 0.00000 0.00000 -0.00531 -0.00531 0.08147 D25 -3.05714 -0.00001 0.00000 -0.00627 -0.00627 -3.06341 D26 -3.03383 -0.00003 0.00000 -0.00650 -0.00650 -3.04033 D27 0.10543 -0.00004 0.00000 -0.00745 -0.00745 0.09798 D28 0.02968 -0.00002 0.00000 -0.00101 -0.00101 0.02868 D29 -3.10885 -0.00001 0.00000 -0.00089 -0.00089 -3.10974 D30 -3.13396 0.00001 0.00000 0.00024 0.00024 -3.13372 D31 0.01069 0.00001 0.00000 0.00035 0.00035 0.01104 D32 0.40082 0.00002 0.00000 0.00602 0.00602 0.40684 D33 -3.10137 0.00007 0.00000 0.00445 0.00445 -3.09692 D34 -2.73848 0.00003 0.00000 0.00695 0.00695 -2.73153 D35 0.04251 0.00008 0.00000 0.00538 0.00538 0.04789 D36 -0.00089 0.00000 0.00000 -0.00003 -0.00003 -0.00092 D37 -3.12917 0.00000 0.00000 0.00011 0.00011 -3.12906 D38 3.13823 -0.00002 0.00000 -0.00104 -0.00104 3.13719 D39 0.00995 -0.00001 0.00000 -0.00090 -0.00090 0.00904 D40 -1.85454 0.00029 0.00000 0.00152 0.00152 -1.85303 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.014761 0.001800 NO RMS Displacement 0.004315 0.001200 NO Predicted change in Energy=-2.499864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534901 0.457950 1.729002 2 6 0 0.074295 1.649055 1.126551 3 6 0 -0.702984 1.543036 -0.019186 4 6 0 -1.558636 0.341161 -0.217518 5 6 0 -1.034917 -0.917283 0.379291 6 6 0 0.202747 -0.769725 1.173193 7 1 0 1.251094 0.516541 2.551223 8 1 0 0.443489 2.611069 1.467636 9 1 0 -0.912513 2.413659 -0.643337 10 1 0 0.629263 -1.686504 1.584775 11 6 0 -1.629434 -2.109661 0.223905 12 1 0 -2.535126 -2.257241 -0.344261 13 6 0 -2.723322 0.432411 -0.873478 14 1 0 -3.091182 1.350471 -1.309408 15 1 0 -1.257069 -3.021428 0.665340 16 1 0 -3.393517 -0.403401 -1.019091 17 16 0 1.425830 -0.375254 -0.740386 18 8 0 2.779694 -0.444311 -0.286300 19 8 0 0.664827 0.803562 -1.183514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412033 0.000000 3 C 2.401235 1.388566 0.000000 4 C 2.861027 2.486679 1.488617 0.000000 5 C 2.485421 2.893932 2.514386 1.488000 0.000000 6 C 1.387961 2.422637 2.755173 2.504120 1.477792 7 H 1.091976 2.167287 3.388084 3.948578 3.463956 8 H 2.170850 1.085410 2.160031 3.464207 3.977368 9 H 3.398205 2.165851 1.091536 2.212249 3.486535 10 H 2.151369 3.412318 3.844151 3.485195 2.194171 11 C 3.679985 4.224383 3.776189 2.491264 1.341402 12 H 4.593012 4.922552 4.231375 2.778722 2.137672 13 C 4.170081 3.647876 2.458673 1.339815 2.498363 14 H 4.814250 4.005408 2.721258 2.135328 3.496089 15 H 4.055689 4.878387 4.648647 3.489611 2.135088 16 H 4.870976 4.565312 3.468054 2.136277 2.789720 17 S 2.754244 3.067561 2.954965 3.113468 2.757308 18 O 3.148747 3.701015 4.018699 4.409400 3.901022 19 O 2.935827 2.529820 1.942520 2.467945 2.879722 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.402120 2.492676 0.000000 9 H 3.831125 4.299472 2.516728 0.000000 10 H 1.091695 2.484774 4.303181 4.914559 0.000000 11 C 2.460379 4.539911 5.303694 4.661171 2.670719 12 H 3.465736 5.514813 5.987952 4.953749 3.749704 13 C 3.767742 5.247060 4.500673 2.693945 4.666116 14 H 4.637726 5.869861 4.668509 2.514084 5.607247 15 H 2.731144 4.729130 5.938064 5.601029 2.487093 16 H 4.227697 5.930080 5.476628 3.772585 4.960769 17 S 2.305065 3.414751 3.841677 3.640784 2.785726 18 O 2.979373 3.363241 4.227232 4.682719 3.109392 19 O 2.871031 3.791352 3.216313 2.317801 3.723590 11 12 13 14 15 11 C 0.000000 12 H 1.079292 0.000000 13 C 2.977075 2.747675 0.000000 14 H 4.057126 3.775751 1.080828 0.000000 15 H 1.079277 1.799085 4.055473 5.135864 0.000000 16 H 2.751064 2.151501 1.081178 1.803263 3.775683 17 S 3.643167 4.403177 4.229125 4.868810 4.021971 18 O 4.740686 5.615816 5.603267 6.223759 4.882889 19 O 3.966274 4.506946 3.422488 3.797704 4.662885 16 17 18 19 16 H 0.000000 17 S 4.827481 0.000000 18 O 6.216686 1.429654 0.000000 19 O 4.237210 1.471427 2.614354 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570545 -0.387526 1.727250 2 6 0 -0.119640 -1.606342 1.174975 3 6 0 0.681310 -1.553087 0.041944 4 6 0 1.561820 -0.373536 -0.180183 5 6 0 1.049128 0.913454 0.362908 6 6 0 -0.206015 0.814452 1.136655 7 1 0 -1.303360 -0.405559 2.536614 8 1 0 -0.512348 -2.549608 1.541231 9 1 0 0.887331 -2.448116 -0.547912 10 1 0 -0.624035 1.751997 1.508230 11 6 0 1.667596 2.089453 0.178835 12 1 0 2.586535 2.201912 -0.375941 13 6 0 2.737115 -0.507174 -0.809411 14 1 0 3.096946 -1.445835 -1.206434 15 1 0 1.303044 3.022092 0.581483 16 1 0 3.424718 0.311566 -0.970073 17 16 0 -1.398842 0.375340 -0.786277 18 8 0 -2.759757 0.483089 -0.361766 19 8 0 -0.650491 -0.830847 -1.173810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5603850 0.9426658 0.8586338 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7856119881 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001371 0.000298 0.000317 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644160663182E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015405 0.000172984 0.000073110 2 6 0.000066526 -0.000032848 0.000119855 3 6 -0.000040779 -0.000025528 -0.000104209 4 6 0.000018716 -0.000003993 0.000034365 5 6 -0.000020037 -0.000017275 -0.000056909 6 6 -0.000041294 -0.000114442 -0.000086073 7 1 0.000009989 0.000007700 -0.000003975 8 1 0.000015528 0.000002536 -0.000002294 9 1 0.000007488 -0.000014202 -0.000016082 10 1 0.000022765 -0.000014058 -0.000020823 11 6 -0.000031160 0.000009591 0.000045684 12 1 -0.000000751 -0.000001352 0.000000104 13 6 0.000017170 -0.000008734 -0.000036377 14 1 -0.000001079 0.000000476 -0.000000348 15 1 0.000001959 -0.000000867 -0.000002800 16 1 -0.000001185 -0.000000904 -0.000001500 17 16 0.000056042 -0.000140505 0.000110669 18 8 0.000054073 -0.000009312 -0.000017939 19 8 -0.000149379 0.000190732 -0.000034456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190732 RMS 0.000059464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204901 RMS 0.000036575 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03473 0.00120 0.00778 0.01041 0.01195 Eigenvalues --- 0.01706 0.01786 0.01930 0.01999 0.02089 Eigenvalues --- 0.02406 0.02858 0.03784 0.04417 0.04494 Eigenvalues --- 0.05165 0.06757 0.07902 0.08530 0.08575 Eigenvalues --- 0.08810 0.10156 0.10505 0.10699 0.10808 Eigenvalues --- 0.10943 0.13665 0.13778 0.14902 0.15454 Eigenvalues --- 0.17908 0.18913 0.26010 0.26327 0.26853 Eigenvalues --- 0.26927 0.27261 0.27928 0.27945 0.28086 Eigenvalues --- 0.31501 0.37044 0.37826 0.39191 0.45972 Eigenvalues --- 0.49577 0.57581 0.60913 0.72869 0.75541 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R8 D32 D5 D34 D7 1 -0.75497 0.22823 -0.21841 0.19495 -0.18999 D9 D12 D15 R19 D16 1 0.18665 0.16824 -0.16079 0.14948 -0.12786 RFO step: Lambda0=5.146522795D-07 Lambda=-3.94769527D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01173599 RMS(Int)= 0.00003036 Iteration 2 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66836 -0.00005 0.00000 0.00041 0.00042 2.66877 R2 2.62287 0.00018 0.00000 -0.00007 -0.00006 2.62280 R3 2.06354 0.00000 0.00000 -0.00005 -0.00005 2.06348 R4 2.62401 0.00011 0.00000 -0.00038 -0.00038 2.62363 R5 2.05113 0.00001 0.00000 0.00010 0.00010 2.05123 R6 2.81308 0.00001 0.00000 -0.00030 -0.00031 2.81277 R7 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R8 3.67083 -0.00008 0.00000 0.00717 0.00717 3.67800 R9 2.81191 -0.00002 0.00000 -0.00015 -0.00016 2.81175 R10 2.53188 0.00001 0.00000 0.00020 0.00020 2.53208 R11 2.79262 0.00001 0.00000 0.00007 0.00007 2.79269 R12 2.53488 0.00000 0.00000 -0.00002 -0.00002 2.53487 R13 2.06301 0.00001 0.00000 0.00006 0.00006 2.06306 R14 2.03957 0.00000 0.00000 0.00004 0.00004 2.03960 R15 2.03954 0.00000 0.00000 0.00003 0.00003 2.03957 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R18 2.70165 0.00005 0.00000 -0.00003 -0.00003 2.70163 R19 2.78059 0.00020 0.00000 -0.00020 -0.00020 2.78039 A1 2.09117 -0.00001 0.00000 -0.00013 -0.00013 2.09104 A2 2.08282 0.00000 0.00000 -0.00015 -0.00015 2.08267 A3 2.10127 0.00001 0.00000 0.00031 0.00031 2.10158 A4 2.06035 -0.00002 0.00000 0.00042 0.00041 2.06076 A5 2.09741 0.00001 0.00000 -0.00044 -0.00043 2.09698 A6 2.11456 0.00001 0.00000 -0.00002 -0.00002 2.11454 A7 2.08671 0.00002 0.00000 0.00170 0.00169 2.08840 A8 2.11574 0.00001 0.00000 -0.00003 -0.00003 2.11571 A9 1.70064 -0.00002 0.00000 -0.00173 -0.00173 1.69891 A10 2.04593 -0.00002 0.00000 -0.00063 -0.00063 2.04530 A11 1.58833 0.00001 0.00000 -0.00195 -0.00195 1.58638 A12 1.66701 0.00000 0.00000 -0.00002 -0.00002 1.66699 A13 2.01206 0.00003 0.00000 0.00079 0.00076 2.01281 A14 2.10587 -0.00001 0.00000 -0.00028 -0.00027 2.10560 A15 2.16509 -0.00001 0.00000 -0.00046 -0.00045 2.16464 A16 2.01064 -0.00002 0.00000 0.00024 0.00022 2.01085 A17 2.15235 0.00001 0.00000 0.00035 0.00036 2.15271 A18 2.12020 0.00001 0.00000 -0.00060 -0.00059 2.11960 A19 2.09888 0.00001 0.00000 -0.00076 -0.00077 2.09810 A20 2.09246 0.00000 0.00000 0.00056 0.00056 2.09302 A21 2.03297 0.00000 0.00000 0.00028 0.00029 2.03326 A22 2.15849 0.00000 0.00000 0.00008 0.00008 2.15857 A23 2.15394 0.00000 0.00000 -0.00005 -0.00005 2.15389 A24 1.97069 0.00000 0.00000 -0.00002 -0.00002 1.97066 A25 2.15457 0.00000 0.00000 -0.00007 -0.00007 2.15450 A26 2.15572 0.00000 0.00000 0.00011 0.00011 2.15584 A27 1.97289 0.00000 0.00000 -0.00004 -0.00004 1.97284 A28 2.24480 0.00000 0.00000 0.00059 0.00059 2.24539 A29 2.08133 -0.00001 0.00000 -0.00155 -0.00155 2.07978 D1 -0.00278 -0.00001 0.00000 -0.00266 -0.00266 -0.00543 D2 -2.98843 0.00000 0.00000 -0.00234 -0.00235 -2.99077 D3 3.00443 -0.00001 0.00000 -0.00235 -0.00235 3.00208 D4 0.01878 0.00000 0.00000 -0.00204 -0.00204 0.01674 D5 -0.46843 0.00000 0.00000 -0.00036 -0.00036 -0.46879 D6 3.04763 -0.00001 0.00000 -0.00065 -0.00065 3.04698 D7 2.80899 0.00000 0.00000 -0.00064 -0.00063 2.80835 D8 0.04187 0.00000 0.00000 -0.00093 -0.00093 0.04094 D9 0.51343 0.00000 0.00000 -0.00314 -0.00315 0.51028 D10 -2.91633 0.00001 0.00000 0.00097 0.00097 -2.91537 D11 -1.15189 0.00000 0.00000 -0.00018 -0.00018 -1.15207 D12 -2.78572 -0.00001 0.00000 -0.00350 -0.00350 -2.78922 D13 0.06771 0.00000 0.00000 0.00061 0.00061 0.06832 D14 1.83215 -0.00001 0.00000 -0.00053 -0.00053 1.83162 D15 -0.54131 0.00000 0.00000 0.01221 0.01221 -0.52910 D16 2.58122 0.00001 0.00000 0.01461 0.01462 2.59583 D17 2.87711 -0.00001 0.00000 0.00818 0.00818 2.88529 D18 -0.28355 0.00000 0.00000 0.01059 0.01059 -0.27296 D19 1.18898 -0.00002 0.00000 0.00927 0.00927 1.19825 D20 -1.97168 -0.00001 0.00000 0.01167 0.01167 -1.96000 D21 0.89658 -0.00002 0.00000 0.00425 0.00425 0.90082 D22 -1.19768 -0.00004 0.00000 0.00300 0.00301 -1.19467 D23 3.03520 -0.00001 0.00000 0.00387 0.00387 3.03907 D24 0.08147 -0.00003 0.00000 -0.01464 -0.01464 0.06682 D25 -3.06341 -0.00003 0.00000 -0.01843 -0.01843 -3.08184 D26 -3.04033 -0.00004 0.00000 -0.01714 -0.01714 -3.05747 D27 0.09798 -0.00004 0.00000 -0.02093 -0.02093 0.07705 D28 0.02868 -0.00001 0.00000 -0.00223 -0.00223 0.02645 D29 -3.10974 -0.00001 0.00000 -0.00243 -0.00243 -3.11217 D30 -3.13372 0.00001 0.00000 0.00041 0.00041 -3.13331 D31 0.01104 0.00000 0.00000 0.00021 0.00021 0.01125 D32 0.40684 0.00002 0.00000 0.00953 0.00952 0.41636 D33 -3.09692 0.00003 0.00000 0.00988 0.00988 -3.08704 D34 -2.73153 0.00002 0.00000 0.01323 0.01323 -2.71830 D35 0.04789 0.00003 0.00000 0.01359 0.01358 0.06147 D36 -0.00092 0.00000 0.00000 0.00113 0.00113 0.00021 D37 -3.12906 0.00000 0.00000 0.00067 0.00067 -3.12840 D38 3.13719 0.00000 0.00000 -0.00289 -0.00289 3.13430 D39 0.00904 0.00000 0.00000 -0.00335 -0.00335 0.00570 D40 -1.85303 -0.00007 0.00000 -0.01175 -0.01175 -1.86478 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.040105 0.001800 NO RMS Displacement 0.011738 0.001200 NO Predicted change in Energy=-1.722572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537568 0.454558 1.728814 2 6 0 0.071989 1.647155 1.132648 3 6 0 -0.707323 1.544534 -0.011774 4 6 0 -1.557653 0.340453 -0.218231 5 6 0 -1.036095 -0.917477 0.381340 6 6 0 0.205252 -0.771602 1.169849 7 1 0 1.256986 0.511692 2.548279 8 1 0 0.439486 2.608553 1.477449 9 1 0 -0.919876 2.417442 -0.631702 10 1 0 0.635423 -1.689434 1.575312 11 6 0 -1.637413 -2.107784 0.236697 12 1 0 -2.547358 -2.254302 -0.324948 13 6 0 -2.715850 0.428701 -0.886200 14 1 0 -3.082307 1.346216 -1.324471 15 1 0 -1.266511 -3.018832 0.680883 16 1 0 -3.381548 -0.409168 -1.040313 17 16 0 1.425376 -0.367824 -0.745425 18 8 0 2.782249 -0.442346 -0.301336 19 8 0 0.665044 0.813574 -1.182433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412255 0.000000 3 C 2.401551 1.388366 0.000000 4 C 2.862509 2.487585 1.488454 0.000000 5 C 2.484871 2.893035 2.514781 1.487916 0.000000 6 C 1.387928 2.422711 2.755632 2.504250 1.477826 7 H 1.091947 2.167373 3.388088 3.950328 3.463578 8 H 2.170829 1.085463 2.159883 3.465282 3.976391 9 H 3.398395 2.165657 1.091539 2.211696 3.487326 10 H 2.151707 3.412658 3.844523 3.485229 2.194416 11 C 3.677302 4.221889 3.777066 2.491422 1.341393 12 H 4.590493 4.920054 4.232607 2.779147 2.137723 13 C 4.174170 3.651359 2.458431 1.339922 2.498084 14 H 4.818828 4.009686 2.720856 2.135391 3.495865 15 H 4.051827 4.875152 4.649384 3.489694 2.135067 16 H 4.875814 4.569151 3.467900 2.136433 2.789377 17 S 2.754338 3.069031 2.956985 3.110957 2.762347 18 O 3.156666 3.710503 4.025996 4.410717 3.907883 19 O 2.936070 2.531042 1.946313 2.468584 2.887178 6 7 8 9 10 6 C 0.000000 7 H 2.157095 0.000000 8 H 3.402196 2.492350 0.000000 9 H 3.831645 4.299173 2.516527 0.000000 10 H 1.091725 2.485551 4.303564 4.914905 0.000000 11 C 2.459993 4.536806 5.300643 4.663330 2.670709 12 H 3.465498 5.511732 5.984750 4.956611 3.749687 13 C 3.768408 5.252233 4.504968 2.691724 4.666537 14 H 4.638408 5.875720 4.674108 2.510690 5.607622 15 H 2.730424 4.724384 5.934005 5.603223 2.486896 16 H 4.228630 5.936495 5.481430 3.770480 4.961515 17 S 2.306516 3.413267 3.843432 3.642917 2.785049 18 O 2.985583 3.370003 4.237995 4.689696 3.112218 19 O 2.873573 3.789425 3.216800 2.321135 3.724391 11 12 13 14 15 11 C 0.000000 12 H 1.079311 0.000000 13 C 2.976186 2.746252 0.000000 14 H 4.056486 3.774778 1.080835 0.000000 15 H 1.079295 1.799102 4.054851 5.135387 0.000000 16 H 2.749193 2.147589 1.081171 1.803237 3.774419 17 S 3.656870 4.417943 4.219482 4.857204 4.038373 18 O 4.753585 5.629249 5.597310 6.216009 4.898519 19 O 3.981151 4.524010 3.415600 3.787680 4.678695 16 17 18 19 16 H 0.000000 17 S 4.816139 0.000000 18 O 6.208025 1.429640 0.000000 19 O 4.229681 1.471320 2.614617 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569861 -0.366898 1.732570 2 6 0 -0.120144 -1.592918 1.194898 3 6 0 0.679870 -1.554730 0.060843 4 6 0 1.559009 -0.378242 -0.180997 5 6 0 1.054673 0.914340 0.356379 6 6 0 -0.202289 0.827494 1.128697 7 1 0 -1.303696 -0.374578 2.541136 8 1 0 -0.513711 -2.531138 1.573155 9 1 0 0.883875 -2.457189 -0.518302 10 1 0 -0.619351 1.770286 1.487954 11 6 0 1.683579 2.084819 0.172557 12 1 0 2.605547 2.188712 -0.378890 13 6 0 2.725868 -0.518465 -0.824555 14 1 0 3.079785 -1.461006 -1.217702 15 1 0 1.324984 3.021241 0.571806 16 1 0 3.411758 0.298236 -1.001998 17 16 0 -1.399147 0.368666 -0.788859 18 8 0 -2.761226 0.489849 -0.371817 19 8 0 -0.657156 -0.845551 -1.162905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5572828 0.9410826 0.8585810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6900483611 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004490 -0.000790 0.001511 Ang= 0.55 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) = 0.644182647756E-02 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007816 -0.000340725 -0.000035702 2 6 -0.000184861 0.000113998 -0.000259907 3 6 -0.000076989 0.000099522 0.000350179 4 6 0.000070950 0.000028530 -0.000052097 5 6 0.000052004 0.000032592 0.000020980 6 6 0.000075549 0.000204063 0.000231560 7 1 0.000005921 -0.000000783 -0.000007793 8 1 0.000013037 -0.000002108 -0.000022039 9 1 0.000037047 -0.000005773 0.000011040 10 1 -0.000015075 0.000014914 -0.000000117 11 6 0.000036152 -0.000015937 -0.000053141 12 1 -0.000002124 0.000002558 0.000003283 13 6 -0.000005811 0.000006000 0.000003764 14 1 0.000001503 -0.000000306 -0.000000689 15 1 -0.000001263 -0.000000119 0.000001867 16 1 0.000000103 0.000002078 0.000004119 17 16 -0.000013077 0.000208758 -0.000363642 18 8 -0.000186626 0.000014727 0.000121732 19 8 0.000201375 -0.000361990 0.000046602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363642 RMS 0.000125041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364550 RMS 0.000087026 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03716 0.00213 0.00854 0.01032 0.01156 Eigenvalues --- 0.01706 0.01784 0.01929 0.02001 0.02079 Eigenvalues --- 0.02443 0.02871 0.03807 0.04417 0.04495 Eigenvalues --- 0.05265 0.06816 0.07920 0.08530 0.08578 Eigenvalues --- 0.08863 0.10154 0.10506 0.10700 0.10809 Eigenvalues --- 0.10943 0.13681 0.13811 0.14904 0.15467 Eigenvalues --- 0.17915 0.18987 0.26010 0.26327 0.26853 Eigenvalues --- 0.26928 0.27262 0.27929 0.27946 0.28086 Eigenvalues --- 0.31504 0.37067 0.37833 0.39194 0.45985 Eigenvalues --- 0.49576 0.57585 0.60917 0.72886 0.75542 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R8 D5 D15 D9 D32 1 -0.76130 -0.20845 -0.19405 0.19137 0.19033 D7 D16 D12 R19 D34 1 -0.17766 -0.17093 0.16828 0.15517 0.15206 RFO step: Lambda0=3.043723981D-06 Lambda=-5.58240469D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512898 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66877 0.00014 0.00000 -0.00051 -0.00051 2.66827 R2 2.62280 -0.00030 0.00000 0.00030 0.00030 2.62310 R3 2.06348 0.00000 0.00000 0.00005 0.00005 2.06353 R4 2.62363 -0.00021 0.00000 0.00043 0.00043 2.62406 R5 2.05123 0.00000 0.00000 -0.00005 -0.00005 2.05118 R6 2.81277 -0.00009 0.00000 0.00018 0.00018 2.81295 R7 2.06271 -0.00002 0.00000 0.00002 0.00002 2.06273 R8 3.67800 0.00017 0.00000 -0.00642 -0.00642 3.67157 R9 2.81175 0.00006 0.00000 0.00011 0.00011 2.81186 R10 2.53208 0.00000 0.00000 -0.00010 -0.00010 2.53198 R11 2.79269 0.00003 0.00000 0.00003 0.00003 2.79272 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.06306 -0.00002 0.00000 -0.00002 -0.00002 2.06304 R14 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R15 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R17 2.04312 0.00000 0.00000 0.00001 0.00001 2.04313 R18 2.70163 -0.00014 0.00000 0.00014 0.00014 2.70177 R19 2.78039 -0.00035 0.00000 0.00052 0.00052 2.78091 A1 2.09104 -0.00003 0.00000 -0.00008 -0.00008 2.09097 A2 2.08267 0.00002 0.00000 0.00022 0.00022 2.08289 A3 2.10158 0.00001 0.00000 -0.00021 -0.00021 2.10137 A4 2.06076 0.00008 0.00000 -0.00028 -0.00028 2.06048 A5 2.09698 -0.00003 0.00000 0.00036 0.00036 2.09734 A6 2.11454 -0.00004 0.00000 -0.00010 -0.00010 2.11444 A7 2.08840 0.00001 0.00000 -0.00068 -0.00068 2.08772 A8 2.11571 -0.00008 0.00000 -0.00030 -0.00030 2.11541 A9 1.69891 0.00015 0.00000 0.00163 0.00163 1.70054 A10 2.04530 0.00008 0.00000 0.00042 0.00042 2.04572 A11 1.58638 -0.00016 0.00000 0.00011 0.00011 1.58649 A12 1.66699 -0.00002 0.00000 0.00022 0.00022 1.66721 A13 2.01281 -0.00006 0.00000 -0.00052 -0.00052 2.01229 A14 2.10560 0.00003 0.00000 0.00020 0.00020 2.10581 A15 2.16464 0.00004 0.00000 0.00032 0.00032 2.16496 A16 2.01085 0.00005 0.00000 -0.00014 -0.00014 2.01071 A17 2.15271 -0.00002 0.00000 -0.00017 -0.00017 2.15254 A18 2.11960 -0.00003 0.00000 0.00032 0.00032 2.11993 A19 2.09810 -0.00001 0.00000 0.00016 0.00016 2.09826 A20 2.09302 0.00002 0.00000 -0.00042 -0.00042 2.09260 A21 2.03326 0.00001 0.00000 -0.00020 -0.00020 2.03305 A22 2.15857 0.00000 0.00000 -0.00003 -0.00003 2.15854 A23 2.15389 0.00000 0.00000 0.00002 0.00002 2.15391 A24 1.97066 0.00000 0.00000 0.00001 0.00001 1.97068 A25 2.15450 0.00000 0.00000 0.00003 0.00003 2.15454 A26 2.15584 0.00000 0.00000 -0.00007 -0.00007 2.15577 A27 1.97284 0.00000 0.00000 0.00003 0.00003 1.97288 A28 2.24539 0.00005 0.00000 -0.00078 -0.00078 2.24461 A29 2.07978 0.00000 0.00000 0.00116 0.00116 2.08093 D1 -0.00543 0.00005 0.00000 0.00144 0.00144 -0.00400 D2 -2.99077 0.00005 0.00000 0.00167 0.00167 -2.98911 D3 3.00208 0.00002 0.00000 0.00084 0.00084 3.00292 D4 0.01674 0.00002 0.00000 0.00107 0.00107 0.01781 D5 -0.46879 0.00002 0.00000 -0.00099 -0.00099 -0.46979 D6 3.04698 -0.00001 0.00000 0.00047 0.00047 3.04745 D7 2.80835 0.00005 0.00000 -0.00043 -0.00043 2.80793 D8 0.04094 0.00001 0.00000 0.00104 0.00104 0.04198 D9 0.51028 -0.00004 0.00000 0.00182 0.00182 0.51210 D10 -2.91537 0.00001 0.00000 -0.00037 -0.00037 -2.91574 D11 -1.15207 0.00007 0.00000 0.00087 0.00087 -1.15120 D12 -2.78922 -0.00004 0.00000 0.00164 0.00164 -2.78758 D13 0.06832 0.00001 0.00000 -0.00056 -0.00056 0.06776 D14 1.83162 0.00007 0.00000 0.00068 0.00068 1.83230 D15 -0.52910 0.00002 0.00000 -0.00554 -0.00554 -0.53464 D16 2.59583 0.00001 0.00000 -0.00570 -0.00570 2.59013 D17 2.88529 0.00000 0.00000 -0.00333 -0.00333 2.88197 D18 -0.27296 -0.00001 0.00000 -0.00349 -0.00349 -0.27644 D19 1.19825 0.00010 0.00000 -0.00367 -0.00367 1.19458 D20 -1.96000 0.00009 0.00000 -0.00383 -0.00383 -1.96383 D21 0.90082 0.00015 0.00000 -0.00310 -0.00310 0.89773 D22 -1.19467 0.00016 0.00000 -0.00258 -0.00258 -1.19725 D23 3.03907 0.00010 0.00000 -0.00303 -0.00303 3.03604 D24 0.06682 0.00005 0.00000 0.00575 0.00575 0.07258 D25 -3.08184 0.00004 0.00000 0.00797 0.00797 -3.07387 D26 -3.05747 0.00006 0.00000 0.00592 0.00592 -3.05156 D27 0.07705 0.00005 0.00000 0.00813 0.00813 0.08518 D28 0.02645 0.00001 0.00000 0.00034 0.00034 0.02678 D29 -3.11217 0.00001 0.00000 0.00051 0.00051 -3.11166 D30 -3.13331 0.00000 0.00000 0.00016 0.00016 -3.13316 D31 0.01125 0.00000 0.00000 0.00033 0.00033 0.01158 D32 0.41636 -0.00006 0.00000 -0.00285 -0.00285 0.41352 D33 -3.08704 -0.00002 0.00000 -0.00431 -0.00431 -3.09135 D34 -2.71830 -0.00004 0.00000 -0.00501 -0.00501 -2.72332 D35 0.06147 -0.00001 0.00000 -0.00647 -0.00648 0.05500 D36 0.00021 0.00000 0.00000 -0.00090 -0.00090 -0.00069 D37 -3.12840 0.00001 0.00000 -0.00052 -0.00052 -3.12892 D38 3.13430 -0.00001 0.00000 0.00145 0.00145 3.13575 D39 0.00570 0.00000 0.00000 0.00183 0.00183 0.00752 D40 -1.86478 0.00036 0.00000 0.01095 0.01095 -1.85383 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.018932 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy=-1.269196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537023 0.455877 1.728583 2 6 0 0.073510 1.647786 1.130073 3 6 0 -0.705082 1.543733 -0.014984 4 6 0 -1.558057 0.340788 -0.217797 5 6 0 -1.035463 -0.917387 0.380496 6 6 0 0.204975 -0.770868 1.170350 7 1 0 1.255249 0.513335 2.549102 8 1 0 0.441845 2.609470 1.473096 9 1 0 -0.916283 2.415902 -0.636429 10 1 0 0.633579 -1.688282 1.578377 11 6 0 -1.633969 -2.108563 0.231420 12 1 0 -2.542445 -2.255446 -0.332479 13 6 0 -2.718742 0.430319 -0.881150 14 1 0 -3.085630 1.348074 -1.318548 15 1 0 -1.262256 -3.019964 0.674176 16 1 0 -3.386316 -0.406679 -1.031891 17 16 0 1.424246 -0.371391 -0.743694 18 8 0 2.778708 -0.441230 -0.291317 19 8 0 0.662547 0.808635 -1.182944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411986 0.000000 3 C 2.401308 1.388592 0.000000 4 C 2.861993 2.487370 1.488548 0.000000 5 C 2.485136 2.893406 2.514491 1.487974 0.000000 6 C 1.388086 2.422559 2.755104 2.504200 1.477844 7 H 1.091972 2.167286 3.388091 3.949709 3.463694 8 H 2.170783 1.085437 2.160005 3.464917 3.976800 9 H 3.398098 2.165692 1.091548 2.212063 3.486998 10 H 2.151582 3.412331 3.844052 3.485203 2.194288 11 C 3.678458 4.222940 3.776614 2.491361 1.341393 12 H 4.591554 4.921128 4.232076 2.778957 2.137693 13 C 4.172693 3.650194 2.458610 1.339867 2.498298 14 H 4.817119 4.008209 2.721134 2.135358 3.496034 15 H 4.053474 4.876474 4.648948 3.489666 2.135068 16 H 4.874096 4.567856 3.468028 2.136348 2.789655 17 S 2.753850 3.067991 2.955124 3.110933 2.759000 18 O 3.148007 3.701680 4.019108 4.407323 3.902045 19 O 2.935504 2.530058 1.942913 2.466064 2.882141 6 7 8 9 10 6 C 0.000000 7 H 2.157130 0.000000 8 H 3.402124 2.492629 0.000000 9 H 3.831079 4.299176 2.516361 0.000000 10 H 1.091713 2.485135 4.303315 4.914444 0.000000 11 C 2.460230 4.538015 5.301943 4.662512 2.670713 12 H 3.465658 5.512906 5.986109 4.955631 3.749690 13 C 3.768239 5.250346 4.503386 2.692822 4.666455 14 H 4.638169 5.873563 4.671988 2.512292 5.607509 15 H 2.730822 4.726244 5.935720 5.602323 2.486996 16 H 4.228460 5.934144 5.479684 3.771527 4.961408 17 S 2.304294 3.413767 3.842500 3.641234 2.784128 18 O 2.978126 3.361563 4.228576 4.683509 3.106843 19 O 2.870923 3.790339 3.216561 2.318337 3.722946 11 12 13 14 15 11 C 0.000000 12 H 1.079298 0.000000 13 C 2.976654 2.746899 0.000000 14 H 4.056854 3.775281 1.080832 0.000000 15 H 1.079285 1.799090 4.055224 5.135699 0.000000 16 H 2.750106 2.149241 1.081176 1.803259 3.775123 17 S 3.649835 4.410601 4.222083 4.860659 4.030210 18 O 4.746048 5.622076 5.597272 6.216693 4.889933 19 O 3.972966 4.514848 3.415746 3.789223 4.670325 16 17 18 19 16 H 0.000000 17 S 4.819317 0.000000 18 O 6.209441 1.429716 0.000000 19 O 4.230023 1.471594 2.614440 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573033 -0.374775 1.729416 2 6 0 -0.122643 -1.598017 1.186708 3 6 0 0.679059 -1.554087 0.053776 4 6 0 1.559790 -0.376844 -0.179003 5 6 0 1.051683 0.913742 0.359774 6 6 0 -0.205940 0.822458 1.130535 7 1 0 -1.307413 -0.386046 2.537477 8 1 0 -0.516651 -2.538170 1.559592 9 1 0 0.884117 -2.453883 -0.529144 10 1 0 -0.623437 1.763324 1.494270 11 6 0 1.676804 2.086287 0.176207 12 1 0 2.598395 2.193251 -0.375259 13 6 0 2.730568 -0.514873 -0.815768 14 1 0 3.086911 -1.456031 -1.210028 15 1 0 1.315410 3.021400 0.575974 16 1 0 3.417605 0.302422 -0.985914 17 16 0 -1.397217 0.372093 -0.789830 18 8 0 -2.758172 0.485954 -0.366833 19 8 0 -0.651476 -0.838841 -1.168113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589996 0.9425469 0.8592864 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7858508010 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001776 0.000812 -0.000503 Ang= -0.23 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) = 0.644062671557E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004611 0.000108925 0.000020077 2 6 0.000046712 -0.000031300 0.000083640 3 6 0.000031843 -0.000034544 -0.000110663 4 6 -0.000018541 -0.000008494 0.000006207 5 6 -0.000019231 -0.000010494 -0.000003180 6 6 -0.000017403 -0.000062129 -0.000073798 7 1 -0.000001465 0.000000881 0.000001894 8 1 -0.000004236 0.000001394 0.000005366 9 1 -0.000002393 -0.000001342 -0.000007858 10 1 0.000003693 -0.000004736 0.000002250 11 6 -0.000004750 0.000003881 0.000005881 12 1 0.000000797 -0.000000659 -0.000001411 13 6 -0.000004314 0.000001128 0.000010540 14 1 -0.000000187 -0.000000008 -0.000000073 15 1 0.000000197 0.000000027 -0.000000082 16 1 -0.000000111 -0.000000376 -0.000000621 17 16 0.000002850 -0.000064327 0.000097490 18 8 0.000053328 -0.000004302 -0.000031216 19 8 -0.000071400 0.000106476 -0.000004445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110663 RMS 0.000037875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103892 RMS 0.000024479 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03790 0.00137 0.00954 0.01041 0.01213 Eigenvalues --- 0.01707 0.01782 0.01929 0.02002 0.02088 Eigenvalues --- 0.02450 0.02874 0.03866 0.04418 0.04507 Eigenvalues --- 0.05374 0.06818 0.07921 0.08530 0.08578 Eigenvalues --- 0.08880 0.10150 0.10506 0.10700 0.10809 Eigenvalues --- 0.10943 0.13695 0.13858 0.14904 0.15476 Eigenvalues --- 0.17916 0.19122 0.26010 0.26326 0.26853 Eigenvalues --- 0.26927 0.27261 0.27929 0.27946 0.28086 Eigenvalues --- 0.31348 0.37083 0.37838 0.39194 0.45980 Eigenvalues --- 0.49575 0.57588 0.60932 0.72878 0.75541 Eigenvalues --- 0.77065 Eigenvectors required to have negative eigenvalues: R8 D5 D15 D9 D7 1 -0.76277 -0.20347 -0.19561 0.17654 -0.17386 D32 D16 D12 R19 D35 1 0.16962 -0.16374 0.16115 0.15829 -0.12758 RFO step: Lambda0=3.114728535D-07 Lambda=-3.33086601D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095924 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66827 -0.00004 0.00000 0.00025 0.00025 2.66852 R2 2.62310 0.00009 0.00000 -0.00017 -0.00017 2.62293 R3 2.06353 0.00000 0.00000 -0.00002 -0.00002 2.06351 R4 2.62406 0.00006 0.00000 -0.00020 -0.00020 2.62386 R5 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R6 2.81295 0.00002 0.00000 -0.00005 -0.00005 2.81289 R7 2.06273 0.00000 0.00000 -0.00002 -0.00002 2.06270 R8 3.67157 -0.00006 0.00000 0.00239 0.00239 3.67396 R9 2.81186 -0.00002 0.00000 -0.00003 -0.00003 2.81184 R10 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R11 2.79272 0.00000 0.00000 -0.00003 -0.00003 2.79269 R12 2.53487 0.00000 0.00000 0.00001 0.00001 2.53487 R13 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R14 2.03958 0.00000 0.00000 0.00001 0.00001 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03956 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70177 0.00004 0.00000 -0.00010 -0.00010 2.70167 R19 2.78091 0.00010 0.00000 -0.00028 -0.00028 2.78063 A1 2.09097 0.00000 0.00000 0.00008 0.00008 2.09104 A2 2.08289 0.00000 0.00000 -0.00013 -0.00013 2.08276 A3 2.10137 0.00000 0.00000 0.00007 0.00007 2.10144 A4 2.06048 -0.00002 0.00000 0.00008 0.00008 2.06056 A5 2.09734 0.00001 0.00000 -0.00014 -0.00014 2.09720 A6 2.11444 0.00001 0.00000 0.00006 0.00006 2.11451 A7 2.08772 0.00000 0.00000 -0.00001 -0.00001 2.08771 A8 2.11541 0.00002 0.00000 0.00023 0.00023 2.11564 A9 1.70054 -0.00003 0.00000 -0.00049 -0.00049 1.70005 A10 2.04572 -0.00002 0.00000 -0.00005 -0.00005 2.04567 A11 1.58649 0.00003 0.00000 0.00034 0.00034 1.58684 A12 1.66721 0.00000 0.00000 -0.00045 -0.00045 1.66676 A13 2.01229 0.00001 0.00000 0.00014 0.00014 2.01242 A14 2.10581 -0.00001 0.00000 -0.00006 -0.00006 2.10575 A15 2.16496 -0.00001 0.00000 -0.00009 -0.00009 2.16487 A16 2.01071 -0.00001 0.00000 0.00003 0.00003 2.01074 A17 2.15254 0.00001 0.00000 0.00000 0.00000 2.15254 A18 2.11993 0.00001 0.00000 -0.00003 -0.00003 2.11990 A19 2.09826 0.00000 0.00000 0.00021 0.00021 2.09847 A20 2.09260 -0.00001 0.00000 0.00013 0.00013 2.09273 A21 2.03305 0.00000 0.00000 0.00006 0.00006 2.03311 A22 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A26 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A27 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A28 2.24461 -0.00001 0.00000 0.00041 0.00041 2.24502 A29 2.08093 0.00000 0.00000 -0.00028 -0.00028 2.08066 D1 -0.00400 -0.00001 0.00000 -0.00006 -0.00006 -0.00405 D2 -2.98911 -0.00001 0.00000 -0.00012 -0.00012 -2.98923 D3 3.00292 -0.00001 0.00000 0.00011 0.00011 3.00303 D4 0.01781 0.00000 0.00000 0.00005 0.00005 0.01786 D5 -0.46979 -0.00001 0.00000 0.00096 0.00096 -0.46883 D6 3.04745 0.00000 0.00000 -0.00027 -0.00027 3.04718 D7 2.80793 -0.00001 0.00000 0.00080 0.00080 2.80873 D8 0.04198 0.00000 0.00000 -0.00043 -0.00043 0.04155 D9 0.51210 0.00001 0.00000 -0.00044 -0.00044 0.51167 D10 -2.91574 0.00000 0.00000 0.00024 0.00024 -2.91550 D11 -1.15120 -0.00001 0.00000 -0.00055 -0.00055 -1.15176 D12 -2.78758 0.00001 0.00000 -0.00039 -0.00039 -2.78797 D13 0.06776 0.00000 0.00000 0.00028 0.00028 0.06804 D14 1.83230 -0.00001 0.00000 -0.00051 -0.00051 1.83179 D15 -0.53464 -0.00001 0.00000 -0.00004 -0.00004 -0.53468 D16 2.59013 -0.00001 0.00000 -0.00064 -0.00064 2.58950 D17 2.88197 -0.00001 0.00000 -0.00073 -0.00073 2.88123 D18 -0.27644 0.00000 0.00000 -0.00133 -0.00133 -0.27777 D19 1.19458 -0.00003 0.00000 -0.00041 -0.00041 1.19417 D20 -1.96383 -0.00003 0.00000 -0.00100 -0.00100 -1.96483 D21 0.89773 -0.00004 0.00000 0.00066 0.00066 0.89838 D22 -1.19725 -0.00004 0.00000 0.00066 0.00066 -1.19660 D23 3.03604 -0.00002 0.00000 0.00070 0.00070 3.03674 D24 0.07258 -0.00001 0.00000 0.00090 0.00090 0.07348 D25 -3.07387 0.00000 0.00000 0.00066 0.00066 -3.07321 D26 -3.05156 -0.00001 0.00000 0.00152 0.00152 -3.05004 D27 0.08518 0.00000 0.00000 0.00128 0.00128 0.08646 D28 0.02678 0.00000 0.00000 0.00044 0.00044 0.02722 D29 -3.11166 0.00000 0.00000 0.00040 0.00040 -3.11126 D30 -3.13316 0.00000 0.00000 -0.00021 -0.00021 -3.13337 D31 0.01158 0.00000 0.00000 -0.00025 -0.00025 0.01133 D32 0.41352 0.00002 0.00000 -0.00137 -0.00137 0.41215 D33 -3.09135 0.00000 0.00000 -0.00017 -0.00017 -3.09152 D34 -2.72332 0.00001 0.00000 -0.00114 -0.00114 -2.72445 D35 0.05500 0.00000 0.00000 0.00007 0.00007 0.05506 D36 -0.00069 0.00000 0.00000 0.00023 0.00023 -0.00046 D37 -3.12892 0.00000 0.00000 0.00012 0.00012 -3.12879 D38 3.13575 0.00000 0.00000 -0.00003 -0.00003 3.13573 D39 0.00752 0.00000 0.00000 -0.00013 -0.00013 0.00739 D40 -1.85383 -0.00010 0.00000 -0.00324 -0.00324 -1.85707 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003627 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-1.080523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536516 0.456147 1.728949 2 6 0 0.073214 1.648047 1.129946 3 6 0 -0.705319 1.543862 -0.015013 4 6 0 -1.558139 0.340830 -0.217748 5 6 0 -1.035526 -0.917352 0.380480 6 6 0 0.204258 -0.770703 1.171302 7 1 0 1.254645 0.513900 2.549521 8 1 0 0.441777 2.609720 1.472776 9 1 0 -0.916242 2.415707 -0.636983 10 1 0 0.632832 -1.688069 1.579470 11 6 0 -1.633631 -2.108653 0.230756 12 1 0 -2.541657 -2.255660 -0.333841 13 6 0 -2.719188 0.430410 -0.880472 14 1 0 -3.086252 1.348175 -1.317701 15 1 0 -1.261974 -3.020058 0.673555 16 1 0 -3.386888 -0.406548 -1.030853 17 16 0 1.424998 -0.371491 -0.743404 18 8 0 2.780063 -0.442777 -0.293237 19 8 0 0.663954 0.808619 -1.183062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412119 0.000000 3 C 2.401392 1.388488 0.000000 4 C 2.861907 2.487249 1.488519 0.000000 5 C 2.485193 2.893488 2.514563 1.487959 0.000000 6 C 1.387993 2.422650 2.755338 2.504199 1.477826 7 H 1.091962 2.167317 3.388084 3.949618 3.463828 8 H 2.170824 1.085443 2.159954 3.464881 3.976905 9 H 3.398238 2.165725 1.091535 2.211991 3.486939 10 H 2.151576 3.412464 3.844269 3.485223 2.194311 11 C 3.678630 4.223110 3.776643 2.491349 1.341396 12 H 4.591748 4.921295 4.232039 2.778947 2.137698 13 C 4.172451 3.649921 2.458548 1.339873 2.498235 14 H 4.816870 4.007882 2.721053 2.135361 3.495984 15 H 4.053693 4.876702 4.649016 3.489656 2.135074 16 H 4.873793 4.567572 3.467973 2.136360 2.789567 17 S 2.754435 3.068435 2.955906 3.111723 2.759576 18 O 3.151317 3.704596 4.021447 4.409052 3.903568 19 O 2.936032 2.530537 1.944178 2.467459 2.883032 6 7 8 9 10 6 C 0.000000 7 H 2.157082 0.000000 8 H 3.402141 2.492508 0.000000 9 H 3.831269 4.299236 2.516533 0.000000 10 H 1.091713 2.485219 4.303356 4.914598 0.000000 11 C 2.460198 4.538347 5.302167 4.662344 2.670726 12 H 3.465632 5.513270 5.986373 4.955354 3.749707 13 C 3.768154 5.250063 4.503206 2.692824 4.666401 14 H 4.638128 5.873227 4.671749 2.512358 5.607491 15 H 2.730785 4.726677 5.935985 5.602194 2.487000 16 H 4.228289 5.933812 5.479480 3.771518 4.961273 17 S 2.305575 3.414131 3.842628 3.641594 2.785076 18 O 2.981138 3.365026 4.231326 4.685271 3.109402 19 O 2.872039 3.790508 3.216644 2.319042 3.723708 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 C 2.976592 2.746870 0.000000 14 H 4.056782 3.775207 1.080832 0.000000 15 H 1.079286 1.799093 4.055145 5.135615 0.000000 16 H 2.750042 2.149293 1.081174 1.803251 3.775010 17 S 3.649922 4.410463 4.223281 4.861938 4.030198 18 O 4.746621 5.622179 5.599023 6.218576 4.890310 19 O 3.973444 4.515188 3.417638 3.791212 4.670652 16 17 18 19 16 H 0.000000 17 S 4.820591 0.000000 18 O 6.211013 1.429663 0.000000 19 O 4.231917 1.471444 2.614517 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571175 -0.376703 1.729888 2 6 0 -0.120768 -1.599342 1.185491 3 6 0 0.680220 -1.554064 0.052236 4 6 0 1.560161 -0.376172 -0.180064 5 6 0 1.051788 0.913788 0.359921 6 6 0 -0.204730 0.821268 1.132303 7 1 0 -1.305005 -0.389203 2.538417 8 1 0 -0.514388 -2.539941 1.557679 9 1 0 0.885075 -2.453017 -0.532031 10 1 0 -0.622398 1.761633 1.497136 11 6 0 1.675917 2.086848 0.176242 12 1 0 2.596717 2.194735 -0.376369 13 6 0 2.730991 -0.513245 -0.816954 14 1 0 3.087688 -1.453953 -1.211963 15 1 0 1.314402 3.021503 0.576972 16 1 0 3.417702 0.304447 -0.986497 17 16 0 -1.398343 0.372131 -0.788436 18 8 0 -2.759644 0.486458 -0.366862 19 8 0 -0.652946 -0.838279 -1.168482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586804 0.9420901 0.8588758 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7509490209 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000386 -0.000274 -0.000176 Ang= -0.06 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) = 0.644061002060E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001596 -0.000073810 -0.000010380 2 6 -0.000037406 0.000024193 -0.000058412 3 6 -0.000019549 0.000022100 0.000074740 4 6 0.000015536 0.000006996 -0.000004330 5 6 0.000014823 0.000005790 -0.000000355 6 6 0.000007040 0.000039674 0.000045870 7 1 0.000001549 -0.000000686 -0.000001131 8 1 0.000002007 -0.000000536 -0.000002856 9 1 0.000002614 -0.000000868 0.000003741 10 1 -0.000001153 0.000003031 -0.000003186 11 6 0.000000953 -0.000002365 -0.000000600 12 1 -0.000000494 0.000000279 0.000000833 13 6 0.000001157 0.000000522 -0.000004769 14 1 0.000000164 -0.000000024 -0.000000192 15 1 -0.000000011 -0.000000053 -0.000000130 16 1 -0.000000181 0.000000221 0.000000603 17 16 -0.000002937 0.000042496 -0.000059891 18 8 -0.000031555 0.000002854 0.000017659 19 8 0.000049041 -0.000069815 0.000002789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074740 RMS 0.000025060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066829 RMS 0.000015363 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04819 0.00232 0.01037 0.01099 0.01254 Eigenvalues --- 0.01708 0.01784 0.01929 0.02004 0.02100 Eigenvalues --- 0.02452 0.02877 0.03882 0.04419 0.04516 Eigenvalues --- 0.05617 0.06830 0.07922 0.08530 0.08583 Eigenvalues --- 0.09002 0.10153 0.10506 0.10701 0.10809 Eigenvalues --- 0.10943 0.13702 0.13938 0.14905 0.15481 Eigenvalues --- 0.17915 0.19290 0.26010 0.26327 0.26853 Eigenvalues --- 0.26927 0.27261 0.27933 0.27946 0.28086 Eigenvalues --- 0.31401 0.37097 0.37842 0.39196 0.45974 Eigenvalues --- 0.49574 0.57591 0.60937 0.72890 0.75541 Eigenvalues --- 0.77064 Eigenvectors required to have negative eigenvalues: R8 D5 D32 D7 R19 1 -0.76311 -0.21196 0.20976 -0.18007 0.16934 D9 D34 D15 D12 A28 1 0.16352 0.15305 -0.15089 0.14693 -0.13167 RFO step: Lambda0=1.082019210D-07 Lambda=-9.84353530D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039010 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66852 0.00003 0.00000 -0.00009 -0.00009 2.66843 R2 2.62293 -0.00006 0.00000 0.00007 0.00007 2.62300 R3 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.62386 -0.00005 0.00000 0.00007 0.00007 2.62393 R5 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R6 2.81289 -0.00002 0.00000 0.00002 0.00002 2.81291 R7 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R8 3.67396 0.00004 0.00000 -0.00091 -0.00091 3.67305 R9 2.81184 0.00001 0.00000 0.00001 0.00001 2.81185 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70167 -0.00002 0.00000 0.00004 0.00004 2.70171 R19 2.78063 -0.00007 0.00000 0.00010 0.00010 2.78073 A1 2.09104 0.00000 0.00000 -0.00003 -0.00003 2.09101 A2 2.08276 0.00000 0.00000 0.00005 0.00005 2.08281 A3 2.10144 0.00000 0.00000 -0.00003 -0.00003 2.10142 A4 2.06056 0.00001 0.00000 -0.00004 -0.00004 2.06052 A5 2.09720 0.00000 0.00000 0.00005 0.00005 2.09725 A6 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A7 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 A8 2.11564 -0.00001 0.00000 -0.00008 -0.00008 2.11556 A9 1.70005 0.00002 0.00000 0.00020 0.00020 1.70025 A10 2.04567 0.00001 0.00000 0.00002 0.00002 2.04569 A11 1.58684 -0.00002 0.00000 -0.00012 -0.00012 1.58672 A12 1.66676 0.00000 0.00000 0.00016 0.00016 1.66692 A13 2.01242 -0.00001 0.00000 -0.00005 -0.00005 2.01237 A14 2.10575 0.00000 0.00000 0.00002 0.00002 2.10577 A15 2.16487 0.00000 0.00000 0.00003 0.00003 2.16491 A16 2.01074 0.00001 0.00000 -0.00002 -0.00002 2.01072 A17 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A18 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A19 2.09847 0.00000 0.00000 -0.00010 -0.00010 2.09838 A20 2.09273 0.00000 0.00000 -0.00004 -0.00004 2.09269 A21 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24502 0.00001 0.00000 -0.00016 -0.00016 2.24486 A29 2.08066 0.00001 0.00000 0.00012 0.00012 2.08077 D1 -0.00405 0.00000 0.00000 -0.00001 -0.00001 -0.00406 D2 -2.98923 0.00000 0.00000 0.00003 0.00003 -2.98920 D3 3.00303 0.00000 0.00000 -0.00008 -0.00008 3.00296 D4 0.01786 0.00000 0.00000 -0.00005 -0.00005 0.01781 D5 -0.46883 0.00001 0.00000 -0.00041 -0.00041 -0.46924 D6 3.04718 0.00000 0.00000 0.00008 0.00008 3.04726 D7 2.80873 0.00001 0.00000 -0.00034 -0.00034 2.80839 D8 0.04155 0.00000 0.00000 0.00015 0.00015 0.04170 D9 0.51167 -0.00001 0.00000 0.00023 0.00023 0.51190 D10 -2.91550 0.00000 0.00000 -0.00004 -0.00004 -2.91555 D11 -1.15176 0.00000 0.00000 0.00025 0.00025 -1.15150 D12 -2.78797 -0.00001 0.00000 0.00020 0.00020 -2.78777 D13 0.06804 0.00000 0.00000 -0.00007 -0.00007 0.06797 D14 1.83179 0.00000 0.00000 0.00023 0.00023 1.83202 D15 -0.53468 0.00001 0.00000 -0.00001 -0.00001 -0.53469 D16 2.58950 0.00000 0.00000 0.00018 0.00018 2.58967 D17 2.88123 0.00000 0.00000 0.00027 0.00027 2.88150 D18 -0.27777 0.00000 0.00000 0.00046 0.00046 -0.27732 D19 1.19417 0.00002 0.00000 0.00015 0.00015 1.19433 D20 -1.96483 0.00001 0.00000 0.00034 0.00034 -1.96449 D21 0.89838 0.00002 0.00000 -0.00026 -0.00026 0.89812 D22 -1.19660 0.00002 0.00000 -0.00025 -0.00025 -1.19685 D23 3.03674 0.00001 0.00000 -0.00027 -0.00027 3.03647 D24 0.07348 0.00000 0.00000 -0.00039 -0.00039 0.07308 D25 -3.07321 0.00000 0.00000 -0.00035 -0.00035 -3.07357 D26 -3.05004 0.00001 0.00000 -0.00058 -0.00058 -3.05062 D27 0.08646 0.00000 0.00000 -0.00055 -0.00055 0.08591 D28 0.02722 0.00000 0.00000 -0.00014 -0.00014 0.02709 D29 -3.11126 0.00000 0.00000 -0.00013 -0.00013 -3.11139 D30 -3.13337 0.00000 0.00000 0.00006 0.00006 -3.13330 D31 0.01133 0.00000 0.00000 0.00007 0.00007 0.01141 D32 0.41215 -0.00001 0.00000 0.00061 0.00061 0.41275 D33 -3.09152 0.00000 0.00000 0.00012 0.00012 -3.09140 D34 -2.72445 0.00000 0.00000 0.00057 0.00057 -2.72388 D35 0.05506 0.00000 0.00000 0.00008 0.00008 0.05515 D36 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00052 D37 -3.12879 0.00000 0.00000 -0.00003 -0.00003 -3.12882 D38 3.13573 0.00000 0.00000 -0.00002 -0.00002 3.13571 D39 0.00739 0.00000 0.00000 0.00001 0.00001 0.00741 D40 -1.85707 0.00006 0.00000 0.00121 0.00121 -1.85586 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy= 4.883409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,6) 1.388 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,19) 1.9442 -DE/DX = 0.0 ! ! R9 R(4,5) 1.488 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3399 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4778 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0917 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4714 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.808 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.3333 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4037 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0614 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1606 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.1522 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6171 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.2174 -DE/DX = 0.0 ! ! A9 A(2,3,19) 97.4057 -DE/DX = 0.0 ! ! A10 A(4,3,9) 117.2081 -DE/DX = 0.0 ! ! A11 A(4,3,19) 90.9191 -DE/DX = 0.0 ! ! A12 A(9,3,19) 95.4984 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.3034 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.6504 -DE/DX = 0.0 ! ! A15 A(5,4,13) 124.038 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.207 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.3312 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.4611 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.2337 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.9046 -DE/DX = 0.0 ! ! A21 A(5,6,10) 116.4888 -DE/DX = 0.0 ! ! A22 A(5,11,12) 123.6748 -DE/DX = 0.0 ! ! A23 A(5,11,15) 123.41 -DE/DX = 0.0 ! ! A24 A(12,11,15) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,13,14) 123.4455 -DE/DX = 0.0 ! ! A26 A(4,13,16) 123.5172 -DE/DX = 0.0 ! ! A27 A(14,13,16) 113.037 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6305 -DE/DX = 0.0 ! ! A29 A(3,19,17) 119.2128 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2323 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.2701 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 172.0612 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.0235 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -26.8617 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 174.5905 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 160.9284 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 2.3806 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 29.3164 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -167.0459 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -65.9907 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -159.739 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) 3.8986 -DE/DX = 0.0 ! ! D14 D(8,2,3,19) 104.9538 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -30.6352 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 148.3671 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 165.0823 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) -15.9153 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 68.421 -DE/DX = 0.0 ! ! D20 D(19,3,4,13) -112.5766 -DE/DX = 0.0 ! ! D21 D(2,3,19,17) 51.4736 -DE/DX = 0.0 ! ! D22 D(4,3,19,17) -68.5599 -DE/DX = 0.0 ! ! D23 D(9,3,19,17) 173.9923 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 4.2098 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -176.0821 -DE/DX = 0.0 ! ! D26 D(13,4,5,6) -174.7544 -DE/DX = 0.0 ! ! D27 D(13,4,5,11) 4.9536 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 1.5597 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) -178.2622 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -179.5287 -DE/DX = 0.0 ! ! D31 D(5,4,13,16) 0.6494 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 23.6143 -DE/DX = 0.0 ! ! D33 D(4,5,6,10) -177.131 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -156.0997 -DE/DX = 0.0 ! ! D35 D(11,5,6,10) 3.1549 -DE/DX = 0.0 ! ! D36 D(4,5,11,12) -0.0265 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) -179.2667 -DE/DX = 0.0 ! ! D38 D(6,5,11,12) 179.6638 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) 0.4237 -DE/DX = 0.0 ! ! D40 D(18,17,19,3) -106.4023 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536516 0.456147 1.728949 2 6 0 0.073214 1.648047 1.129946 3 6 0 -0.705319 1.543862 -0.015013 4 6 0 -1.558139 0.340830 -0.217748 5 6 0 -1.035526 -0.917352 0.380480 6 6 0 0.204258 -0.770703 1.171302 7 1 0 1.254645 0.513900 2.549521 8 1 0 0.441777 2.609720 1.472776 9 1 0 -0.916242 2.415707 -0.636983 10 1 0 0.632832 -1.688069 1.579470 11 6 0 -1.633631 -2.108653 0.230756 12 1 0 -2.541657 -2.255660 -0.333841 13 6 0 -2.719188 0.430410 -0.880472 14 1 0 -3.086252 1.348175 -1.317701 15 1 0 -1.261974 -3.020058 0.673555 16 1 0 -3.386888 -0.406548 -1.030853 17 16 0 1.424998 -0.371491 -0.743404 18 8 0 2.780063 -0.442777 -0.293237 19 8 0 0.663954 0.808619 -1.183062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412119 0.000000 3 C 2.401392 1.388488 0.000000 4 C 2.861907 2.487249 1.488519 0.000000 5 C 2.485193 2.893488 2.514563 1.487959 0.000000 6 C 1.387993 2.422650 2.755338 2.504199 1.477826 7 H 1.091962 2.167317 3.388084 3.949618 3.463828 8 H 2.170824 1.085443 2.159954 3.464881 3.976905 9 H 3.398238 2.165725 1.091535 2.211991 3.486939 10 H 2.151576 3.412464 3.844269 3.485223 2.194311 11 C 3.678630 4.223110 3.776643 2.491349 1.341396 12 H 4.591748 4.921295 4.232039 2.778947 2.137698 13 C 4.172451 3.649921 2.458548 1.339873 2.498235 14 H 4.816870 4.007882 2.721053 2.135361 3.495984 15 H 4.053693 4.876702 4.649016 3.489656 2.135074 16 H 4.873793 4.567572 3.467973 2.136360 2.789567 17 S 2.754435 3.068435 2.955906 3.111723 2.759576 18 O 3.151317 3.704596 4.021447 4.409052 3.903568 19 O 2.936032 2.530537 1.944178 2.467459 2.883032 6 7 8 9 10 6 C 0.000000 7 H 2.157082 0.000000 8 H 3.402141 2.492508 0.000000 9 H 3.831269 4.299236 2.516533 0.000000 10 H 1.091713 2.485219 4.303356 4.914598 0.000000 11 C 2.460198 4.538347 5.302167 4.662344 2.670726 12 H 3.465632 5.513270 5.986373 4.955354 3.749707 13 C 3.768154 5.250063 4.503206 2.692824 4.666401 14 H 4.638128 5.873227 4.671749 2.512358 5.607491 15 H 2.730785 4.726677 5.935985 5.602194 2.487000 16 H 4.228289 5.933812 5.479480 3.771518 4.961273 17 S 2.305575 3.414131 3.842628 3.641594 2.785076 18 O 2.981138 3.365026 4.231326 4.685271 3.109402 19 O 2.872039 3.790508 3.216644 2.319042 3.723708 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 C 2.976592 2.746870 0.000000 14 H 4.056782 3.775207 1.080832 0.000000 15 H 1.079286 1.799093 4.055145 5.135615 0.000000 16 H 2.750042 2.149293 1.081174 1.803251 3.775010 17 S 3.649922 4.410463 4.223281 4.861938 4.030198 18 O 4.746621 5.622179 5.599023 6.218576 4.890310 19 O 3.973444 4.515188 3.417638 3.791212 4.670652 16 17 18 19 16 H 0.000000 17 S 4.820591 0.000000 18 O 6.211013 1.429663 0.000000 19 O 4.231917 1.471444 2.614517 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571175 -0.376703 1.729888 2 6 0 -0.120768 -1.599342 1.185491 3 6 0 0.680220 -1.554064 0.052236 4 6 0 1.560161 -0.376172 -0.180064 5 6 0 1.051788 0.913788 0.359921 6 6 0 -0.204730 0.821268 1.132303 7 1 0 -1.305005 -0.389203 2.538417 8 1 0 -0.514388 -2.539941 1.557679 9 1 0 0.885075 -2.453017 -0.532031 10 1 0 -0.622398 1.761633 1.497136 11 6 0 1.675917 2.086848 0.176242 12 1 0 2.596717 2.194735 -0.376369 13 6 0 2.730991 -0.513245 -0.816954 14 1 0 3.087688 -1.453953 -1.211963 15 1 0 1.314402 3.021503 0.576972 16 1 0 3.417702 0.304447 -0.986497 17 16 0 -1.398343 0.372131 -0.788436 18 8 0 -2.759644 0.486458 -0.366862 19 8 0 -0.652946 -0.838279 -1.168482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586804 0.9420901 0.8588758 ********************************************************************** 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 -- -1.17072 -1.10936 -1.07011 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85084 -0.77491 -0.74981 -0.71957 Alpha occ. eigenvalues -- -0.63634 -0.61212 -0.60350 -0.58612 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52119 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47361 -0.45718 -0.44427 -0.43759 -0.42664 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01503 0.01496 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07912 0.09707 0.13080 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16935 0.18463 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.997052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353596 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877375 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008032 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.900603 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.349449 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853441 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854851 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838102 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327610 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838677 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839672 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810213 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628566 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624144 Mulliken charges: 1 1 C 0.002948 2 C -0.353596 3 C 0.122625 4 C -0.008032 5 C 0.099397 6 C -0.349449 7 H 0.146559 8 H 0.172559 9 H 0.145149 10 H 0.171382 11 C -0.400752 12 H 0.161898 13 C -0.327610 14 H 0.158193 15 H 0.161323 16 H 0.160328 17 S 1.189787 18 O -0.628566 19 O -0.624144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149507 2 C -0.181036 3 C 0.267774 4 C -0.008032 5 C 0.099397 6 C -0.178067 11 C -0.077531 13 C -0.009089 17 S 1.189787 18 O -0.628566 19 O -0.624144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4718 Y= 0.3401 Z= 0.0830 Tot= 2.4965 N-N= 3.477509490209D+02 E-N=-6.237300122279D+02 KE=-3.448985896728D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|SL7514|08-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.536516403,0.4561467844,1.728 9490775|C,0.0732135962,1.6480470034,1.1299460072|C,-0.7053193026,1.543 8620733,-0.0150132735|C,-1.5581394632,0.3408301405,-0.2177482539|C,-1. 0355263773,-0.9173519334,0.3804798265|C,0.2042579817,-0.7707028732,1.1 713021386|H,1.2546445962,0.5138998241,2.5495208633|H,0.4417772145,2.60 97201023,1.472775536|H,-0.9162424944,2.4157070962,-0.6369829072|H,0.63 28321547,-1.6880685447,1.5794699518|C,-1.633631493,-2.1086527315,0.230 7561352|H,-2.5416570006,-2.255659959,-0.3338409351|C,-2.7191875154,0.4 304102274,-0.8804718697|H,-3.086251567,1.3481749832,-1.3177009506|H,-1 .2619743841,-3.020057698,0.6735545161|H,-3.3868881081,-0.4065475654,-1 .0308533225|S,1.4249976937,-0.3714910043,-0.7434039583|O,2.7800632685, -0.4427769161,-0.2932367002|O,0.6639537972,0.8086189908,-1.1830618811| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=5.739e-009|RMSF= 2.506e-005|Dipole=-0.9702014,-0.1516531,0.0201962|PG=C01 [X(C8H8O2S1)] ||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 10:05:43 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.536516403,0.4561467844,1.7289490775 C,0,0.0732135962,1.6480470034,1.1299460072 C,0,-0.7053193026,1.5438620733,-0.0150132735 C,0,-1.5581394632,0.3408301405,-0.2177482539 C,0,-1.0355263773,-0.9173519334,0.3804798265 C,0,0.2042579817,-0.7707028732,1.1713021386 H,0,1.2546445962,0.5138998241,2.5495208633 H,0,0.4417772145,2.6097201023,1.472775536 H,0,-0.9162424944,2.4157070962,-0.6369829072 H,0,0.6328321547,-1.6880685447,1.5794699518 C,0,-1.633631493,-2.1086527315,0.2307561352 H,0,-2.5416570006,-2.255659959,-0.3338409351 C,0,-2.7191875154,0.4304102274,-0.8804718697 H,0,-3.086251567,1.3481749832,-1.3177009506 H,0,-1.2619743841,-3.020057698,0.6735545161 H,0,-3.3868881081,-0.4065475654,-1.0308533225 S,0,1.4249976937,-0.3714910043,-0.7434039583 O,0,2.7800632685,-0.4427769161,-0.2932367002 O,0,0.6639537972,0.8086189908,-1.1830618811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.388 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4885 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.9442 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.488 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.3399 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4778 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4714 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.808 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.3333 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4037 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0614 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1606 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1522 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6171 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.2174 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 97.4057 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 117.2081 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 90.9191 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 95.4984 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.3034 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.6504 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 124.038 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.207 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.3312 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.4611 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2337 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.9046 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 116.4888 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 123.6748 calculate D2E/DX2 analytically ! ! A23 A(5,11,15) 123.41 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 123.4455 calculate D2E/DX2 analytically ! ! A26 A(4,13,16) 123.5172 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 113.037 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6305 calculate D2E/DX2 analytically ! ! A29 A(3,19,17) 119.2128 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.2701 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 172.0612 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 1.0235 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -26.8617 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 174.5905 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 160.9284 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 2.3806 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 29.3164 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -167.0459 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -65.9907 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) -159.739 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) 3.8986 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,19) 104.9538 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -30.6352 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 148.3671 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 165.0823 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) -15.9153 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 68.421 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,13) -112.5766 calculate D2E/DX2 analytically ! ! D21 D(2,3,19,17) 51.4736 calculate D2E/DX2 analytically ! ! D22 D(4,3,19,17) -68.5599 calculate D2E/DX2 analytically ! ! D23 D(9,3,19,17) 173.9923 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 4.2098 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -176.0821 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,6) -174.7544 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,11) 4.9536 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,14) 1.5597 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,16) -178.2622 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,14) -179.5287 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,16) 0.6494 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 23.6143 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,10) -177.131 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -156.0997 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,10) 3.1549 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,12) -0.0265 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) -179.2667 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,12) 179.6638 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) 0.4237 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,3) -106.4023 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536516 0.456147 1.728949 2 6 0 0.073214 1.648047 1.129946 3 6 0 -0.705319 1.543862 -0.015013 4 6 0 -1.558139 0.340830 -0.217748 5 6 0 -1.035526 -0.917352 0.380480 6 6 0 0.204258 -0.770703 1.171302 7 1 0 1.254645 0.513900 2.549521 8 1 0 0.441777 2.609720 1.472776 9 1 0 -0.916242 2.415707 -0.636983 10 1 0 0.632832 -1.688069 1.579470 11 6 0 -1.633631 -2.108653 0.230756 12 1 0 -2.541657 -2.255660 -0.333841 13 6 0 -2.719188 0.430410 -0.880472 14 1 0 -3.086252 1.348175 -1.317701 15 1 0 -1.261974 -3.020058 0.673555 16 1 0 -3.386888 -0.406548 -1.030853 17 16 0 1.424998 -0.371491 -0.743404 18 8 0 2.780063 -0.442777 -0.293237 19 8 0 0.663954 0.808619 -1.183062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412119 0.000000 3 C 2.401392 1.388488 0.000000 4 C 2.861907 2.487249 1.488519 0.000000 5 C 2.485193 2.893488 2.514563 1.487959 0.000000 6 C 1.387993 2.422650 2.755338 2.504199 1.477826 7 H 1.091962 2.167317 3.388084 3.949618 3.463828 8 H 2.170824 1.085443 2.159954 3.464881 3.976905 9 H 3.398238 2.165725 1.091535 2.211991 3.486939 10 H 2.151576 3.412464 3.844269 3.485223 2.194311 11 C 3.678630 4.223110 3.776643 2.491349 1.341396 12 H 4.591748 4.921295 4.232039 2.778947 2.137698 13 C 4.172451 3.649921 2.458548 1.339873 2.498235 14 H 4.816870 4.007882 2.721053 2.135361 3.495984 15 H 4.053693 4.876702 4.649016 3.489656 2.135074 16 H 4.873793 4.567572 3.467973 2.136360 2.789567 17 S 2.754435 3.068435 2.955906 3.111723 2.759576 18 O 3.151317 3.704596 4.021447 4.409052 3.903568 19 O 2.936032 2.530537 1.944178 2.467459 2.883032 6 7 8 9 10 6 C 0.000000 7 H 2.157082 0.000000 8 H 3.402141 2.492508 0.000000 9 H 3.831269 4.299236 2.516533 0.000000 10 H 1.091713 2.485219 4.303356 4.914598 0.000000 11 C 2.460198 4.538347 5.302167 4.662344 2.670726 12 H 3.465632 5.513270 5.986373 4.955354 3.749707 13 C 3.768154 5.250063 4.503206 2.692824 4.666401 14 H 4.638128 5.873227 4.671749 2.512358 5.607491 15 H 2.730785 4.726677 5.935985 5.602194 2.487000 16 H 4.228289 5.933812 5.479480 3.771518 4.961273 17 S 2.305575 3.414131 3.842628 3.641594 2.785076 18 O 2.981138 3.365026 4.231326 4.685271 3.109402 19 O 2.872039 3.790508 3.216644 2.319042 3.723708 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 C 2.976592 2.746870 0.000000 14 H 4.056782 3.775207 1.080832 0.000000 15 H 1.079286 1.799093 4.055145 5.135615 0.000000 16 H 2.750042 2.149293 1.081174 1.803251 3.775010 17 S 3.649922 4.410463 4.223281 4.861938 4.030198 18 O 4.746621 5.622179 5.599023 6.218576 4.890310 19 O 3.973444 4.515188 3.417638 3.791212 4.670652 16 17 18 19 16 H 0.000000 17 S 4.820591 0.000000 18 O 6.211013 1.429663 0.000000 19 O 4.231917 1.471444 2.614517 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571175 -0.376703 1.729888 2 6 0 -0.120768 -1.599342 1.185491 3 6 0 0.680220 -1.554064 0.052236 4 6 0 1.560161 -0.376172 -0.180064 5 6 0 1.051788 0.913788 0.359921 6 6 0 -0.204730 0.821268 1.132303 7 1 0 -1.305005 -0.389203 2.538417 8 1 0 -0.514388 -2.539941 1.557679 9 1 0 0.885075 -2.453017 -0.532031 10 1 0 -0.622398 1.761633 1.497136 11 6 0 1.675917 2.086848 0.176242 12 1 0 2.596717 2.194735 -0.376369 13 6 0 2.730991 -0.513245 -0.816954 14 1 0 3.087688 -1.453953 -1.211963 15 1 0 1.314402 3.021503 0.576972 16 1 0 3.417702 0.304447 -0.986497 17 16 0 -1.398343 0.372131 -0.788436 18 8 0 -2.759644 0.486458 -0.366862 19 8 0 -0.652946 -0.838279 -1.168482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586804 0.9420901 0.8588758 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7509490209 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Transition State Optimisation Non Aromatic Xylylene Endo.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) = 0.644061002623E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.91D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.77D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.97D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.66D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.33D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.51D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.63 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 -- -1.17072 -1.10936 -1.07011 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85084 -0.77491 -0.74981 -0.71957 Alpha occ. eigenvalues -- -0.63634 -0.61212 -0.60350 -0.58612 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52119 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47361 -0.45718 -0.44427 -0.43759 -0.42664 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35052 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01503 0.01496 0.02436 0.04754 Alpha virt. eigenvalues -- 0.07912 0.09707 0.13080 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16935 0.18463 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20751 0.20905 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26999 0.28013 Alpha virt. eigenvalues -- 0.28581 0.29142 0.32249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.997052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353596 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877375 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008032 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.900603 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.349449 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853441 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854851 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828618 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.400752 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838102 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.327610 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838677 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839672 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810213 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628566 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624144 Mulliken charges: 1 1 C 0.002948 2 C -0.353596 3 C 0.122625 4 C -0.008032 5 C 0.099397 6 C -0.349449 7 H 0.146559 8 H 0.172559 9 H 0.145149 10 H 0.171382 11 C -0.400752 12 H 0.161898 13 C -0.327610 14 H 0.158193 15 H 0.161323 16 H 0.160328 17 S 1.189787 18 O -0.628566 19 O -0.624144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149507 2 C -0.181036 3 C 0.267774 4 C -0.008032 5 C 0.099397 6 C -0.178067 11 C -0.077531 13 C -0.009089 17 S 1.189787 18 O -0.628566 19 O -0.624144 APT charges: 1 1 C 0.309122 2 C -0.744227 3 C 0.338623 4 C -0.023513 5 C 0.218999 6 C -0.611949 7 H 0.163274 8 H 0.217014 9 H 0.145279 10 H 0.185963 11 C -0.519247 12 H 0.170381 13 C -0.397960 14 H 0.215845 15 H 0.218246 16 H 0.166707 17 S 1.275771 18 O -0.761967 19 O -0.566387 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472396 2 C -0.527213 3 C 0.483902 4 C -0.023513 5 C 0.218999 6 C -0.425986 11 C -0.130620 13 C -0.015409 17 S 1.275771 18 O -0.761967 19 O -0.566387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4718 Y= 0.3401 Z= 0.0830 Tot= 2.4965 N-N= 3.477509490209D+02 E-N=-6.237300122188D+02 KE=-3.448985896780D+01 Exact polarizability: 120.720 -11.406 119.338 -18.467 3.490 76.842 Approx polarizability: 95.237 -15.565 98.098 -20.952 3.376 65.965 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 --- -452.7128 -0.6600 -0.2579 -0.0886 0.7205 1.5242 Low frequencies --- 3.0195 57.3799 91.8881 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2324425 41.3818959 34.4135480 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 -- -452.7128 57.3798 91.8881 Red. masses -- 9.1954 3.7854 7.4132 Frc consts -- 1.1104 0.0073 0.0369 IR Inten -- 35.4459 0.1057 6.8346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 2 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 3 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 4 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 5 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 6 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 7 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 8 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 9 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 10 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 11 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 12 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 13 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 14 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 15 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 16 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 17 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 18 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 19 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 4 5 6 A A A Frequencies -- 145.7200 175.6537 222.8380 Red. masses -- 6.3159 10.7384 5.6718 Frc consts -- 0.0790 0.1952 0.1659 IR Inten -- 4.2293 6.3082 16.4546 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 2 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 3 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 4 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 5 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 6 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 7 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 8 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 9 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 10 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.06 0.35 11 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 12 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 13 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 14 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 15 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 16 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 19 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7011 307.2986 329.2889 Red. masses -- 4.4656 12.7621 2.6944 Frc consts -- 0.1802 0.7101 0.1721 IR Inten -- 0.1963 57.3413 7.5304 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 -0.02 0.01 -0.05 2 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 0.01 -0.04 3 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 0.04 0.04 0.01 4 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 0.06 0.03 -0.01 5 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 0.06 0.04 -0.01 6 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.02 7 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 -0.07 0.02 -0.10 8 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 -0.04 0.01 -0.08 9 1 -0.18 0.00 -0.06 0.05 -0.02 -0.02 0.06 0.03 0.01 10 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 0.05 0.00 -0.01 11 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 -0.14 0.17 0.10 12 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 -0.15 0.43 0.15 13 6 -0.04 -0.10 0.08 0.04 0.16 0.05 0.01 -0.24 -0.05 14 1 -0.05 -0.15 0.18 0.20 0.23 0.03 -0.22 -0.37 0.03 15 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 -0.37 0.05 0.19 16 1 0.02 -0.15 0.10 -0.06 0.27 0.15 0.18 -0.42 -0.17 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 0.03 0.01 0.04 18 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 -0.03 -0.02 19 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 -0.06 -0.03 0.01 10 11 12 A A A Frequencies -- 339.9740 402.0271 429.0612 Red. masses -- 11.7530 2.5718 3.0362 Frc consts -- 0.8004 0.2449 0.3293 IR Inten -- 82.0295 0.1841 7.8029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 3 6 0.00 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 4 6 0.16 0.00 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 5 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 6 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 7 1 -0.17 -0.11 -0.13 -0.25 -0.16 -0.25 0.12 0.02 0.12 8 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 9 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 10 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 11 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 12 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 13 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 14 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 15 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 16 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 17 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 19 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.8912 492.3786 550.1855 Red. masses -- 2.7971 3.6347 3.5535 Frc consts -- 0.3410 0.5192 0.6338 IR Inten -- 7.3142 3.6090 2.4525 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 3 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 4 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 5 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 6 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 7 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 8 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 9 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 10 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 11 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 12 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 13 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 14 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 15 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 17 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2434 604.6113 721.5493 Red. masses -- 1.1495 1.4048 3.4727 Frc consts -- 0.2432 0.3026 1.0652 IR Inten -- 6.4806 4.0424 4.1185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 -0.07 2 6 0.03 0.00 0.02 0.05 0.03 -0.03 0.03 -0.04 0.05 3 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 -0.05 0.05 -0.01 4 6 0.01 -0.01 0.00 0.02 -0.04 0.09 0.16 -0.05 0.26 5 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 -0.18 0.03 -0.26 6 6 0.04 0.00 0.06 -0.02 0.06 0.00 0.03 0.05 0.06 7 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 -0.04 0.00 -0.10 8 1 0.11 -0.02 0.07 0.03 0.05 0.01 0.06 -0.04 0.08 9 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 -0.25 0.17 -0.26 10 1 0.12 0.00 0.14 -0.08 0.06 -0.08 0.23 0.03 0.33 11 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.03 0.03 12 1 0.32 -0.08 0.51 -0.22 0.04 -0.30 -0.04 -0.01 -0.02 13 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 -0.04 14 1 0.18 -0.06 0.30 0.22 -0.11 0.47 -0.21 0.08 -0.41 15 1 -0.30 0.08 -0.45 0.12 -0.06 0.24 0.21 -0.10 0.39 16 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 0.07 -0.03 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 783.7353 824.2635 840.9513 Red. masses -- 1.3358 5.2220 3.0416 Frc consts -- 0.4834 2.0904 1.2674 IR Inten -- 115.7277 0.1216 1.1958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 3 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 4 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 5 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 6 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 7 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 8 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 9 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 10 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 11 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 12 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 13 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 14 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 15 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 16 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.6388 920.1508 945.9439 Red. masses -- 2.6229 1.4092 1.5572 Frc consts -- 1.1526 0.7030 0.8210 IR Inten -- 4.6615 4.4335 7.6617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 2 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 3 6 -0.01 0.04 0.01 0.03 0.00 0.02 -0.01 0.14 0.02 4 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 5 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 6 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 7 1 0.34 0.07 0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 8 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 9 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 10 1 -0.05 0.01 -0.18 0.47 -0.01 0.55 -0.16 0.01 -0.05 11 6 0.00 -0.03 -0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 12 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 13 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 14 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 15 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 -0.10 -0.08 0.06 16 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 17 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 19 8 -0.11 0.18 0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 950.0912 981.7428 988.0416 Red. masses -- 1.5579 1.6261 1.5651 Frc consts -- 0.8285 0.9234 0.9002 IR Inten -- 3.4881 13.4686 44.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 0.00 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 3 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 4 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 5 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 6 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 7 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 8 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 9 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 10 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.29 11 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 12 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 13 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 14 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 15 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 16 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 18 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 19 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0080 1039.1578 1137.2881 Red. masses -- 1.3821 1.3604 1.5416 Frc consts -- 0.8572 0.8655 1.1748 IR Inten -- 50.1340 115.9634 13.2742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 3 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 4 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 5 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 6 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 7 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 8 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 9 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 10 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 11 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 12 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 13 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 14 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 15 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 16 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7336 1160.6312 1182.5821 Red. masses -- 1.4842 11.2246 1.0783 Frc consts -- 1.1499 8.9086 0.8885 IR Inten -- 40.6968 201.1079 2.6797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 3 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 4 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 5 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 6 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 7 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 8 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 9 1 0.30 0.16 -0.28 0.33 0.07 0.00 -0.15 -0.14 0.11 10 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 11 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 13 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 14 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 15 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 16 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 17 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5397 1305.5707 1328.9203 Red. masses -- 1.3881 1.3336 1.2448 Frc consts -- 1.2667 1.3393 1.2952 IR Inten -- 0.3014 15.3295 17.5669 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 2 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 3 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 4 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 5 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 6 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 7 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 8 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 9 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 10 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 11 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 12 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 13 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 14 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 15 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 16 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2698 1371.2913 1435.2437 Red. masses -- 1.3860 2.4110 4.2100 Frc consts -- 1.4756 2.6712 5.1095 IR Inten -- 5.1434 31.9394 6.5675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 2 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 0.00 3 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 4 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 5 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 6 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 7 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 8 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 9 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 10 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 11 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 12 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 13 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 14 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 15 1 0.32 0.15 -0.17 0.39 0.19 -0.20 -0.01 0.00 0.01 16 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0687 1604.9720 1763.8360 Red. masses -- 10.2252 8.7250 9.9426 Frc consts -- 13.5565 13.2419 18.2250 IR Inten -- 258.3907 48.7410 7.7085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 3 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 5 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 6 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 7 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 8 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 9 1 -0.12 0.01 0.22 -0.04 -0.18 -0.02 0.06 0.00 -0.04 10 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 11 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 12 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 13 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 15 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 16 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 17 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1834 2723.4194 2729.5700 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0615 4.7830 4.8046 IR Inten -- 7.0082 37.1235 41.5439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 8 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 9 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 10 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 11 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 12 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.60 -0.12 0.36 13 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 14 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 15 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 16 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1594 2739.2837 2750.0717 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.7166 34.7995 135.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 7 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 8 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 9 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 10 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 12 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 16 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2360 2780.2984 2790.1327 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5087 217.5529 151.8152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 8 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 9 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 10 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 11 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 12 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 13 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 14 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 15 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 16 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.864831915.677892101.28320 X 0.99861 0.02362 -0.04718 Y -0.02260 0.99950 0.02200 Z 0.04768 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07480 0.04521 0.04122 Rotational constants (GHZ): 1.55868 0.94209 0.85888 1 imaginary frequencies ignored. Zero-point vibrational energy 344893.7 (Joules/Mol) 82.43156 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.21 209.66 252.73 320.61 (Kelvin) 376.53 442.13 473.77 489.15 578.43 617.32 654.49 708.42 791.59 862.18 869.90 1038.15 1127.62 1185.93 1209.94 1242.58 1323.89 1361.00 1366.97 1412.51 1421.57 1476.19 1495.11 1636.30 1649.89 1669.89 1701.47 1790.61 1878.42 1912.02 1934.10 1972.98 2064.99 2158.26 2309.19 2537.76 2544.02 3918.39 3927.24 3936.72 3941.21 3956.73 3984.31 4000.22 4014.37 Zero-point correction= 0.131363 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095625 Sum of electronic and zero-point Energies= 0.137804 Sum of electronic and thermal Energies= 0.148029 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.848 38.739 98.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.778 27.537 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.374 Vibration 5 0.649 1.806 1.936 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.596 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103624D-43 -43.984541 -101.278147 Total V=0 0.274247D+17 16.438142 37.850220 Vib (Bot) 0.156627D-57 -57.805134 -133.101239 Vib (Bot) 1 0.359995D+01 0.556296 1.280919 Vib (Bot) 2 0.223682D+01 0.349631 0.805054 Vib (Bot) 3 0.139319D+01 0.144011 0.331598 Vib (Bot) 4 0.114514D+01 0.058860 0.135529 Vib (Bot) 5 0.886595D+00 -0.052274 -0.120366 Vib (Bot) 6 0.741567D+00 -0.129850 -0.298990 Vib (Bot) 7 0.616301D+00 -0.210207 -0.484020 Vib (Bot) 8 0.567671D+00 -0.245903 -0.566212 Vib (Bot) 9 0.546183D+00 -0.262662 -0.604801 Vib (Bot) 10 0.442685D+00 -0.353905 -0.814896 Vib (Bot) 11 0.406390D+00 -0.391057 -0.900441 Vib (Bot) 12 0.375485D+00 -0.425407 -0.979537 Vib (Bot) 13 0.336045D+00 -0.473602 -1.090509 Vib (Bot) 14 0.285185D+00 -0.544873 -1.254617 Vib (Bot) 15 0.249374D+00 -0.603148 -1.388800 Vib (Bot) 16 0.245796D+00 -0.609425 -1.403253 Vib (V=0) 0.414523D+03 2.617549 6.027129 Vib (V=0) 1 0.413450D+01 0.616423 1.419367 Vib (V=0) 2 0.279202D+01 0.445918 1.026765 Vib (V=0) 3 0.198020D+01 0.296709 0.683197 Vib (V=0) 4 0.174954D+01 0.242924 0.559353 Vib (V=0) 5 0.151787D+01 0.181233 0.417306 Vib (V=0) 6 0.139438D+01 0.144382 0.332452 Vib (V=0) 7 0.129362D+01 0.111805 0.257442 Vib (V=0) 8 0.125647D+01 0.099153 0.228308 Vib (V=0) 9 0.124048D+01 0.093591 0.215501 Vib (V=0) 10 0.116781D+01 0.067372 0.155130 Vib (V=0) 11 0.114432D+01 0.058549 0.134814 Vib (V=0) 12 0.112529D+01 0.051265 0.118042 Vib (V=0) 13 0.110243D+01 0.042352 0.097520 Vib (V=0) 14 0.107561D+01 0.031656 0.072891 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024136 0.055576 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772821D+06 5.888079 13.557803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001595 -0.000073808 -0.000010381 2 6 -0.000037406 0.000024192 -0.000058411 3 6 -0.000019548 0.000022099 0.000074739 4 6 0.000015536 0.000006996 -0.000004331 5 6 0.000014823 0.000005790 -0.000000356 6 6 0.000007040 0.000039674 0.000045869 7 1 0.000001549 -0.000000686 -0.000001131 8 1 0.000002007 -0.000000536 -0.000002856 9 1 0.000002613 -0.000000868 0.000003741 10 1 -0.000001153 0.000003031 -0.000003186 11 6 0.000000952 -0.000002365 -0.000000600 12 1 -0.000000494 0.000000279 0.000000832 13 6 0.000001158 0.000000522 -0.000004770 14 1 0.000000164 -0.000000024 -0.000000192 15 1 -0.000000012 -0.000000052 -0.000000129 16 1 -0.000000181 0.000000221 0.000000603 17 16 -0.000002940 0.000042498 -0.000059891 18 8 -0.000031552 0.000002851 0.000017658 19 8 0.000049040 -0.000069814 0.000002791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074739 RMS 0.000025060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066829 RMS 0.000015363 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 --- -0.06407 0.00216 0.01086 0.01138 0.01202 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02516 0.02944 0.04197 0.04422 0.04653 Eigenvalues --- 0.06061 0.07768 0.07980 0.08517 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14118 0.14727 0.14862 0.16117 Eigenvalues --- 0.18465 0.22878 0.25904 0.26378 0.26833 Eigenvalues --- 0.26937 0.27182 0.27649 0.27936 0.28115 Eigenvalues --- 0.28702 0.36837 0.37728 0.39064 0.45015 Eigenvalues --- 0.49933 0.53992 0.61804 0.75671 0.76877 Eigenvalues --- 0.83621 Eigenvectors required to have negative eigenvalues: R8 R19 D5 D32 D7 1 -0.77743 0.21953 -0.18906 0.18267 -0.16068 R1 R2 D9 R4 D15 1 -0.15863 0.15174 0.14981 0.14602 -0.14250 Angle between quadratic step and forces= 91.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038583 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66852 0.00003 0.00000 -0.00009 -0.00009 2.66843 R2 2.62293 -0.00006 0.00000 0.00007 0.00007 2.62300 R3 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R4 2.62386 -0.00005 0.00000 0.00007 0.00007 2.62393 R5 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R6 2.81289 -0.00002 0.00000 0.00002 0.00002 2.81291 R7 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R8 3.67396 0.00004 0.00000 -0.00091 -0.00091 3.67305 R9 2.81184 0.00001 0.00000 0.00001 0.00001 2.81185 R10 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R11 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70167 -0.00002 0.00000 0.00004 0.00004 2.70171 R19 2.78063 -0.00007 0.00000 0.00010 0.00010 2.78073 A1 2.09104 0.00000 0.00000 -0.00003 -0.00003 2.09101 A2 2.08276 0.00000 0.00000 0.00005 0.00005 2.08281 A3 2.10144 0.00000 0.00000 -0.00003 -0.00003 2.10142 A4 2.06056 0.00001 0.00000 -0.00004 -0.00004 2.06052 A5 2.09720 0.00000 0.00000 0.00005 0.00005 2.09725 A6 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A7 2.08771 0.00000 0.00000 -0.00001 -0.00001 2.08770 A8 2.11564 -0.00001 0.00000 -0.00008 -0.00008 2.11557 A9 1.70005 0.00002 0.00000 0.00020 0.00020 1.70025 A10 2.04567 0.00001 0.00000 0.00002 0.00002 2.04569 A11 1.58684 -0.00002 0.00000 -0.00011 -0.00011 1.58672 A12 1.66676 0.00000 0.00000 0.00014 0.00014 1.66690 A13 2.01242 -0.00001 0.00000 -0.00005 -0.00005 2.01237 A14 2.10575 0.00000 0.00000 0.00002 0.00002 2.10576 A15 2.16487 0.00000 0.00000 0.00003 0.00003 2.16491 A16 2.01074 0.00001 0.00000 -0.00002 -0.00002 2.01072 A17 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A18 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A19 2.09847 0.00000 0.00000 -0.00010 -0.00010 2.09838 A20 2.09273 0.00000 0.00000 -0.00004 -0.00004 2.09269 A21 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24502 0.00001 0.00000 -0.00016 -0.00016 2.24486 A29 2.08066 0.00001 0.00000 0.00011 0.00011 2.08077 D1 -0.00405 0.00000 0.00000 0.00000 0.00000 -0.00406 D2 -2.98923 0.00000 0.00000 0.00003 0.00003 -2.98920 D3 3.00303 0.00000 0.00000 -0.00008 -0.00008 3.00296 D4 0.01786 0.00000 0.00000 -0.00004 -0.00004 0.01782 D5 -0.46883 0.00001 0.00000 -0.00041 -0.00041 -0.46924 D6 3.04718 0.00000 0.00000 0.00008 0.00008 3.04726 D7 2.80873 0.00001 0.00000 -0.00034 -0.00034 2.80839 D8 0.04155 0.00000 0.00000 0.00015 0.00015 0.04170 D9 0.51167 -0.00001 0.00000 0.00023 0.00023 0.51189 D10 -2.91550 0.00000 0.00000 -0.00003 -0.00003 -2.91553 D11 -1.15176 0.00000 0.00000 0.00025 0.00025 -1.15151 D12 -2.78797 -0.00001 0.00000 0.00020 0.00020 -2.78777 D13 0.06804 0.00000 0.00000 -0.00006 -0.00006 0.06798 D14 1.83179 0.00000 0.00000 0.00022 0.00022 1.83201 D15 -0.53468 0.00001 0.00000 -0.00001 -0.00001 -0.53469 D16 2.58950 0.00000 0.00000 0.00017 0.00017 2.58967 D17 2.88123 0.00000 0.00000 0.00026 0.00026 2.88149 D18 -0.27777 0.00000 0.00000 0.00043 0.00043 -0.27734 D19 1.19417 0.00002 0.00000 0.00015 0.00015 1.19433 D20 -1.96483 0.00001 0.00000 0.00033 0.00033 -1.96450 D21 0.89838 0.00002 0.00000 -0.00025 -0.00025 0.89814 D22 -1.19660 0.00002 0.00000 -0.00024 -0.00024 -1.19683 D23 3.03674 0.00001 0.00000 -0.00026 -0.00026 3.03648 D24 0.07348 0.00000 0.00000 -0.00039 -0.00039 0.07309 D25 -3.07321 0.00000 0.00000 -0.00036 -0.00036 -3.07357 D26 -3.05004 0.00001 0.00000 -0.00057 -0.00057 -3.05061 D27 0.08646 0.00000 0.00000 -0.00054 -0.00054 0.08592 D28 0.02722 0.00000 0.00000 -0.00013 -0.00013 0.02709 D29 -3.11126 0.00000 0.00000 -0.00012 -0.00012 -3.11138 D30 -3.13337 0.00000 0.00000 0.00006 0.00006 -3.13331 D31 0.01133 0.00000 0.00000 0.00007 0.00007 0.01140 D32 0.41215 -0.00001 0.00000 0.00060 0.00060 0.41275 D33 -3.09152 0.00000 0.00000 0.00012 0.00012 -3.09140 D34 -2.72445 0.00000 0.00000 0.00057 0.00057 -2.72388 D35 0.05506 0.00000 0.00000 0.00009 0.00009 0.05515 D36 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D37 -3.12879 0.00000 0.00000 -0.00002 -0.00002 -3.12882 D38 3.13573 0.00000 0.00000 -0.00002 -0.00002 3.13571 D39 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D40 -1.85707 0.00006 0.00000 0.00120 0.00120 -1.85587 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy= 4.685251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,6) 1.388 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4885 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,19) 1.9442 -DE/DX = 0.0 ! ! R9 R(4,5) 1.488 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3399 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4778 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0917 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0793 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4714 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.808 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.3333 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.4037 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0614 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1606 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.1522 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6171 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.2174 -DE/DX = 0.0 ! ! A9 A(2,3,19) 97.4057 -DE/DX = 0.0 ! ! A10 A(4,3,9) 117.2081 -DE/DX = 0.0 ! ! A11 A(4,3,19) 90.9191 -DE/DX = 0.0 ! ! A12 A(9,3,19) 95.4984 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.3034 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.6504 -DE/DX = 0.0 ! ! A15 A(5,4,13) 124.038 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.207 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.3312 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.4611 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.2337 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.9046 -DE/DX = 0.0 ! ! A21 A(5,6,10) 116.4888 -DE/DX = 0.0 ! ! A22 A(5,11,12) 123.6748 -DE/DX = 0.0 ! ! A23 A(5,11,15) 123.41 -DE/DX = 0.0 ! ! A24 A(12,11,15) 112.9114 -DE/DX = 0.0 ! ! A25 A(4,13,14) 123.4455 -DE/DX = 0.0 ! ! A26 A(4,13,16) 123.5172 -DE/DX = 0.0 ! ! A27 A(14,13,16) 113.037 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6305 -DE/DX = 0.0 ! ! A29 A(3,19,17) 119.2128 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2323 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.2701 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 172.0612 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 1.0235 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -26.8617 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 174.5905 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 160.9284 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 2.3806 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 29.3164 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -167.0459 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -65.9907 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) -159.739 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) 3.8986 -DE/DX = 0.0 ! ! D14 D(8,2,3,19) 104.9538 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -30.6352 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 148.3671 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 165.0823 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) -15.9153 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 68.421 -DE/DX = 0.0 ! ! D20 D(19,3,4,13) -112.5766 -DE/DX = 0.0 ! ! D21 D(2,3,19,17) 51.4736 -DE/DX = 0.0 ! ! D22 D(4,3,19,17) -68.5599 -DE/DX = 0.0 ! ! D23 D(9,3,19,17) 173.9923 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 4.2098 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) -176.0821 -DE/DX = 0.0 ! ! D26 D(13,4,5,6) -174.7544 -DE/DX = 0.0 ! ! D27 D(13,4,5,11) 4.9536 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 1.5597 -DE/DX = 0.0 ! ! D29 D(3,4,13,16) -178.2622 -DE/DX = 0.0 ! ! D30 D(5,4,13,14) -179.5287 -DE/DX = 0.0 ! ! D31 D(5,4,13,16) 0.6494 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 23.6143 -DE/DX = 0.0 ! ! D33 D(4,5,6,10) -177.131 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -156.0997 -DE/DX = 0.0 ! ! D35 D(11,5,6,10) 3.1549 -DE/DX = 0.0 ! ! D36 D(4,5,11,12) -0.0265 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) -179.2667 -DE/DX = 0.0 ! ! D38 D(6,5,11,12) 179.6638 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) 0.4237 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 10:05:48 2017.