Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneENDOTS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -0.69428 -1.55908 0.04976 C 0.1065 -1.6179 1.1716 C -1.55565 -0.37048 -0.19076 C -1.05418 0.91125 0.37478 C 0.16408 0.80699 1.20184 C 0.54815 -0.39604 1.75088 C -2.71314 -0.49104 -0.85554 C -1.65786 2.09188 0.16888 H -0.89929 -2.44868 -0.54867 H 0.51774 -2.55849 1.52441 H 1.28527 -0.43188 2.55565 H 0.57865 1.74304 1.57917 H -2.55346 2.21101 -0.4216 H -1.3037 3.02145 0.58757 H -3.06742 -1.42454 -1.26906 H -3.39014 0.33316 -1.03097 S 1.4073 0.36476 -0.79088 O 0.67065 -0.83516 -1.17145 O 2.76108 0.51831 -0.37244 Add virtual bond connecting atoms O18 and C1 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4875 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.9694 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4225 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3402 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4762 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3419 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.377 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4585 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4253 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1119 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.337 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 96.7551 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 116.9887 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 90.4213 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 95.151 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 118.342 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 121.4092 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 119.6239 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 115.5748 calculate D2E/DX2 analytically ! ! A11 A(1,3,7) 120.5606 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 123.8525 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.4826 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 123.2249 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 121.2905 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0154 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.5357 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.374 calculate D2E/DX2 analytically ! ! A19 A(2,6,5) 120.0957 calculate D2E/DX2 analytically ! ! A20 A(2,6,11) 118.7848 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.7186 calculate D2E/DX2 analytically ! ! A22 A(3,7,15) 123.409 calculate D2E/DX2 analytically ! ! A23 A(3,7,16) 123.5609 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 113.0298 calculate D2E/DX2 analytically ! ! A25 A(4,8,13) 123.6651 calculate D2E/DX2 analytically ! ! A26 A(4,8,14) 123.4103 calculate D2E/DX2 analytically ! ! A27 A(13,8,14) 112.9208 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.1637 calculate D2E/DX2 analytically ! ! A29 A(1,18,17) 119.3838 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -26.914 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 162.1851 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 167.7684 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -3.1325 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,6) 67.5168 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) -103.3841 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 28.6848 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,7) -150.0992 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -165.3756 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,7) 15.8404 calculate D2E/DX2 analytically ! ! D11 D(18,1,3,4) -69.3771 calculate D2E/DX2 analytically ! ! D12 D(18,1,3,7) 111.8388 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) -52.3978 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,17) 68.0054 calculate D2E/DX2 analytically ! ! D15 D(9,1,18,17) -174.844 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) 0.7258 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,11) -172.0604 calculate D2E/DX2 analytically ! ! D18 D(10,2,6,5) 171.7936 calculate D2E/DX2 analytically ! ! D19 D(10,2,6,11) -0.9925 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,5) -5.3876 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) 175.1139 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) 173.3516 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,8) -6.1469 calculate D2E/DX2 analytically ! ! D24 D(1,3,7,15) -1.7389 calculate D2E/DX2 analytically ! ! D25 D(1,3,7,16) 178.0543 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,15) 179.5819 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,16) -0.6249 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -19.6306 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 176.6923 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) 159.8785 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,12) -3.7986 calculate D2E/DX2 analytically ! ! D32 D(3,4,8,13) -0.0193 calculate D2E/DX2 analytically ! ! D33 D(3,4,8,14) 179.2181 calculate D2E/DX2 analytically ! ! D34 D(5,4,8,13) -179.4895 calculate D2E/DX2 analytically ! ! D35 D(5,4,8,14) -0.2521 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,2) 23.0884 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,11) -164.2668 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,2) -173.8562 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,11) -1.2113 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,1) 107.4242 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 -0.694283 -1.559075 0.049763 2 6 0 0.106498 -1.617895 1.171601 3 6 0 -1.555653 -0.370481 -0.190758 4 6 0 -1.054182 0.911248 0.374783 5 6 0 0.164084 0.806991 1.201840 6 6 0 0.548148 -0.396035 1.750879 7 6 0 -2.713140 -0.491036 -0.855538 8 6 0 -1.657859 2.091878 0.168881 9 1 0 -0.899291 -2.448677 -0.548667 10 1 0 0.517740 -2.558490 1.524408 11 1 0 1.285273 -0.431882 2.555648 12 1 0 0.578651 1.743035 1.579174 13 1 0 -2.553462 2.211007 -0.421602 14 1 0 -1.303699 3.021447 0.587573 15 1 0 -3.067422 -1.424542 -1.269063 16 1 0 -3.390139 0.333164 -1.030966 17 16 0 1.407303 0.364759 -0.790881 18 8 0 0.670648 -0.835160 -1.171453 19 8 0 2.761079 0.518312 -0.372436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379576 0.000000 3 C 1.487469 2.484916 0.000000 4 C 2.517471 2.894592 1.487998 0.000000 5 C 2.768094 2.425758 2.506644 1.476166 0.000000 6 C 2.406261 1.422519 2.862968 2.483967 1.377033 7 C 2.456840 3.650954 1.340240 2.496444 3.767771 8 C 3.777847 4.228572 2.490582 1.341905 2.457115 9 H 1.091576 2.158966 2.208576 3.487957 3.846351 10 H 2.154625 1.085501 3.468160 3.978902 3.399351 11 H 3.386542 2.170650 3.951883 3.468893 2.150504 12 H 3.855307 3.418318 3.486382 2.192845 1.091066 13 H 4.229923 4.926883 2.777227 2.138093 3.462930 14 H 4.652076 4.883978 3.489191 2.135528 2.726816 15 H 2.718306 4.008490 2.135236 3.494464 4.639799 16 H 3.466437 4.569946 2.136915 2.786935 4.224031 17 S 2.970603 3.078043 3.111243 2.777829 2.390000 18 O 1.969380 2.533938 2.476713 2.901004 2.930151 19 O 4.053803 3.740886 4.411024 3.907551 3.050584 6 7 8 9 10 6 C 0.000000 7 C 4.175935 0.000000 8 C 3.682241 2.972288 0.000000 9 H 3.405339 2.686369 4.659071 0.000000 10 H 2.174494 4.514100 5.310048 2.513499 0.000000 11 H 1.091921 5.256139 4.552807 4.298436 2.484960 12 H 2.146167 4.664202 2.666945 4.927725 4.302305 13 H 4.597426 2.741320 1.079336 4.946219 5.997278 14 H 4.057315 4.050510 1.079273 5.601504 5.943988 15 H 4.821848 1.080718 4.052130 2.503720 4.684304 16 H 4.876525 1.080929 2.744723 3.765047 5.492096 17 S 2.788817 4.208873 3.646821 3.646158 3.833702 18 O 2.957678 3.415881 3.973159 2.335810 3.203266 19 O 3.200244 5.587418 4.721880 4.715124 4.254092 11 12 13 14 15 11 H 0.000000 12 H 2.486580 0.000000 13 H 5.530350 3.745962 0.000000 14 H 4.743583 2.482106 1.799209 0.000000 15 H 5.878753 5.607125 3.768231 5.130754 0.000000 16 H 5.942102 4.954983 2.144212 3.768258 1.802877 17 S 3.442206 2.864170 4.385505 4.038274 4.842873 18 O 3.798905 3.771141 4.498477 4.676071 3.785507 19 O 3.413876 3.173597 5.577811 4.869263 6.208868 16 17 18 19 16 H 0.000000 17 S 4.803550 0.000000 18 O 4.227849 1.458527 0.000000 19 O 6.189138 1.425266 2.615381 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 -0.694283 -1.559075 0.049763 2 6 0 0.106498 -1.617895 1.171601 3 6 0 -1.555653 -0.370481 -0.190758 4 6 0 -1.054182 0.911248 0.374783 5 6 0 0.164084 0.806991 1.201840 6 6 0 0.548148 -0.396035 1.750879 7 6 0 -2.713140 -0.491036 -0.855538 8 6 0 -1.657859 2.091878 0.168881 9 1 0 -0.899291 -2.448677 -0.548667 10 1 0 0.517740 -2.558490 1.524408 11 1 0 1.285273 -0.431882 2.555648 12 1 0 0.578651 1.743035 1.579174 13 1 0 -2.553462 2.211007 -0.421602 14 1 0 -1.303699 3.021447 0.587573 15 1 0 -3.067422 -1.424542 -1.269063 16 1 0 -3.390139 0.333164 -1.030966 17 16 0 1.407303 0.364759 -0.790881 18 8 0 0.670648 -0.835160 -1.171453 19 8 0 2.761079 0.518312 -0.372436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5344486 0.9375846 0.8597450 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 347.2137436200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.611919864792E-02 A.U. after 20 cycles NFock= 19 Conv=0.71D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.40D-05 Max=8.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.65D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=5.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.18D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.62D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.62D-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 -- -1.17421 -1.11014 -1.07682 -1.01718 -0.99396 Alpha occ. eigenvalues -- -0.90251 -0.84759 -0.77343 -0.74758 -0.71956 Alpha occ. eigenvalues -- -0.63464 -0.61040 -0.60182 -0.58401 -0.54791 Alpha occ. eigenvalues -- -0.54356 -0.52761 -0.52315 -0.51355 -0.49295 Alpha occ. eigenvalues -- -0.47576 -0.45580 -0.44396 -0.43669 -0.42818 Alpha occ. eigenvalues -- -0.40433 -0.37599 -0.35016 -0.31481 Alpha virt. eigenvalues -- -0.03133 -0.01611 0.01424 0.02651 0.04698 Alpha virt. eigenvalues -- 0.08164 0.09925 0.13330 0.13589 0.14970 Alpha virt. eigenvalues -- 0.16435 0.17401 0.18749 0.19482 0.20422 Alpha virt. eigenvalues -- 0.20956 0.21099 0.21289 0.21739 0.22102 Alpha virt. eigenvalues -- 0.22281 0.22773 0.23449 0.27556 0.28561 Alpha virt. eigenvalues -- 0.29068 0.29699 0.32771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.905033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339534 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.999438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.906344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.327225 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.012494 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 4.332859 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.398468 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854166 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830048 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853669 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831045 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838386 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839240 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841775 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840305 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.819821 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.614466 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615682 Mulliken charges: 1 1 C 0.094967 2 C -0.339534 3 C 0.000562 4 C 0.093656 5 C -0.327225 6 C -0.012494 7 C -0.332859 8 C -0.398468 9 H 0.145834 10 H 0.169952 11 H 0.146331 12 H 0.168955 13 H 0.161614 14 H 0.160760 15 H 0.158225 16 H 0.159695 17 S 1.180179 18 O -0.614466 19 O -0.615682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240801 2 C -0.169583 3 C 0.000562 4 C 0.093656 5 C -0.158270 6 C 0.133837 7 C -0.014940 8 C -0.076094 17 S 1.180179 18 O -0.614466 19 O -0.615682 APT charges: 1 1 C 0.094967 2 C -0.339534 3 C 0.000562 4 C 0.093656 5 C -0.327225 6 C -0.012494 7 C -0.332859 8 C -0.398468 9 H 0.145834 10 H 0.169952 11 H 0.146331 12 H 0.168955 13 H 0.161614 14 H 0.160760 15 H 0.158225 16 H 0.159695 17 S 1.180179 18 O -0.614466 19 O -0.615682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.240801 2 C -0.169583 3 C 0.000562 4 C 0.093656 5 C -0.158270 6 C 0.133837 7 C -0.014940 8 C -0.076094 17 S 1.180179 18 O -0.614466 19 O -0.615682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1785 Y= 0.3733 Z= -0.0488 Tot= 2.2108 N-N= 3.472137436200D+02 E-N=-6.226602971451D+02 KE=-3.449841908723D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.619 14.021 98.044 24.954 3.370 64.434 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 -0.005038810 -0.002698620 0.004598487 2 6 -0.000038921 -0.000032234 -0.000029344 3 6 0.000015539 -0.000013223 -0.000007031 4 6 -0.000002739 -0.000003907 -0.000001570 5 6 -0.000743419 0.000264691 0.001189551 6 6 0.000005927 0.000009081 0.000007512 7 6 -0.000006895 0.000011013 -0.000004042 8 6 -0.000003281 0.000002932 0.000009653 9 1 -0.000011033 0.000004501 -0.000004862 10 1 0.000000776 0.000014911 0.000003743 11 1 -0.000003535 -0.000008184 -0.000000875 12 1 0.000003512 0.000004915 -0.000012345 13 1 0.000000444 -0.000000118 -0.000002992 14 1 0.000002691 0.000001940 -0.000000816 15 1 -0.000001199 -0.000005635 0.000003140 16 1 0.000005188 -0.000001214 -0.000003958 17 16 0.000719356 -0.000216046 -0.001174287 18 8 0.005081349 0.002679802 -0.004566105 19 8 0.000015049 -0.000014607 -0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005081349 RMS 0.001399596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008493053 RMS 0.001072342 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 --- -0.04060 0.00202 0.00935 0.01071 0.01166 Eigenvalues --- 0.01709 0.01844 0.01940 0.01960 0.02074 Eigenvalues --- 0.02435 0.02886 0.04051 0.04413 0.04560 Eigenvalues --- 0.05087 0.07007 0.07805 0.08524 0.08548 Eigenvalues --- 0.08658 0.10171 0.10478 0.10679 0.10793 Eigenvalues --- 0.10941 0.13915 0.14399 0.14803 0.15725 Eigenvalues --- 0.17922 0.19884 0.25971 0.26273 0.26846 Eigenvalues --- 0.26933 0.27151 0.27809 0.27944 0.28102 Eigenvalues --- 0.28476 0.36858 0.37842 0.38967 0.45602 Eigenvalues --- 0.49808 0.56189 0.60341 0.72950 0.75651 Eigenvalues --- 0.77118 Eigenvectors required to have negative eigenvalues: R4 D36 D28 R18 D1 1 -0.77154 0.20566 -0.20076 0.17777 -0.17543 D37 D7 D30 D2 R5 1 0.16981 0.16537 -0.15787 -0.14250 -0.13679 RFO step: Lambda0=1.244958317D-03 Lambda=-4.64894904D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03225449 RMS(Int)= 0.00061863 Iteration 2 RMS(Cart)= 0.00088703 RMS(Int)= 0.00025989 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00025989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60702 0.00017 0.00000 0.01855 0.01855 2.62558 R2 2.81091 0.00016 0.00000 0.00298 0.00294 2.81385 R3 2.06278 0.00000 0.00000 0.00004 0.00004 2.06282 R4 3.72159 0.00849 0.00000 -0.07032 -0.07032 3.65127 R5 2.68817 0.00024 0.00000 -0.02167 -0.02164 2.66653 R6 2.05130 -0.00001 0.00000 -0.00031 -0.00031 2.05099 R7 2.81191 0.00022 0.00000 -0.00009 -0.00012 2.81179 R8 2.53269 0.00000 0.00000 -0.00090 -0.00090 2.53179 R9 2.78955 0.00007 0.00000 0.00283 0.00285 2.79240 R10 2.53583 0.00000 0.00000 -0.00099 -0.00099 2.53484 R11 2.60222 0.00004 0.00000 0.02138 0.02140 2.62361 R12 2.06182 0.00000 0.00000 0.00095 0.00095 2.06276 R13 2.06343 0.00000 0.00000 0.00029 0.00029 2.06373 R14 2.04226 0.00000 0.00000 0.00022 0.00022 2.04248 R15 2.04266 0.00000 0.00000 0.00053 0.00053 2.04319 R16 2.03965 0.00000 0.00000 -0.00013 -0.00013 2.03952 R17 2.03953 0.00000 0.00000 -0.00002 -0.00002 2.03951 R18 2.75622 -0.00013 0.00000 0.02626 0.02626 2.78248 R19 2.69336 0.00001 0.00000 0.00878 0.00878 2.70214 A1 2.09635 -0.00055 0.00000 -0.01044 -0.01109 2.08525 A2 2.11773 0.00024 0.00000 -0.00228 -0.00231 2.11542 A3 1.68869 0.00099 0.00000 0.01490 0.01500 1.70369 A4 2.04184 0.00019 0.00000 0.00408 0.00404 2.04588 A5 1.57815 0.00085 0.00000 0.01137 0.01151 1.58966 A6 1.66070 -0.00138 0.00000 0.00832 0.00826 1.66896 A7 2.06546 0.00031 0.00000 -0.00608 -0.00657 2.05889 A8 2.11899 -0.00020 0.00000 -0.00492 -0.00467 2.11432 A9 2.08783 -0.00006 0.00000 0.01042 0.01065 2.09848 A10 2.01716 0.00030 0.00000 -0.00563 -0.00615 2.01101 A11 2.10418 -0.00013 0.00000 0.00176 0.00202 2.10620 A12 2.16163 -0.00017 0.00000 0.00394 0.00420 2.16584 A13 2.01555 0.00007 0.00000 -0.00557 -0.00605 2.00950 A14 2.15068 -0.00003 0.00000 0.00201 0.00224 2.15293 A15 2.11692 -0.00004 0.00000 0.00359 0.00383 2.12075 A16 2.11212 -0.00019 0.00000 -0.01340 -0.01481 2.09731 A17 2.03393 0.00010 0.00000 0.00000 -0.00096 2.03298 A18 2.10092 0.00013 0.00000 -0.00768 -0.00849 2.09243 A19 2.09607 0.00010 0.00000 -0.00523 -0.00573 2.09034 A20 2.07319 -0.00005 0.00000 0.01007 0.01028 2.08347 A21 2.10694 -0.00001 0.00000 -0.00610 -0.00588 2.10106 A22 2.15389 0.00000 0.00000 0.00079 0.00079 2.15468 A23 2.15654 0.00000 0.00000 -0.00093 -0.00093 2.15561 A24 1.97274 0.00000 0.00000 0.00014 0.00014 1.97288 A25 2.15836 0.00000 0.00000 0.00015 0.00015 2.15852 A26 2.15392 0.00000 0.00000 -0.00003 -0.00003 2.15389 A27 1.97084 0.00000 0.00000 -0.00013 -0.00013 1.97071 A28 2.27179 -0.00005 0.00000 -0.02890 -0.02890 2.24288 A29 2.08364 0.00387 0.00000 -0.00068 -0.00068 2.08296 D1 -0.46974 -0.00002 0.00000 -0.05322 -0.05313 -0.52287 D2 2.83066 -0.00041 0.00000 -0.04996 -0.04989 2.78077 D3 2.92811 0.00051 0.00000 -0.01390 -0.01394 2.91417 D4 -0.05467 0.00013 0.00000 -0.01065 -0.01070 -0.06538 D5 1.17839 0.00146 0.00000 -0.03284 -0.03289 1.14550 D6 -1.80439 0.00108 0.00000 -0.02959 -0.02965 -1.83404 D7 0.50064 0.00005 0.00000 0.04538 0.04528 0.54592 D8 -2.61973 0.00031 0.00000 0.04153 0.04151 -2.57822 D9 -2.88635 -0.00044 0.00000 0.00694 0.00683 -2.87952 D10 0.27647 -0.00019 0.00000 0.00309 0.00306 0.27952 D11 -1.21086 -0.00154 0.00000 0.02237 0.02236 -1.18850 D12 1.95196 -0.00129 0.00000 0.01852 0.01859 1.97055 D13 -0.91451 0.00028 0.00000 0.02049 0.02068 -0.89383 D14 1.18692 -0.00008 0.00000 0.01271 0.01255 1.19946 D15 -3.05160 0.00013 0.00000 0.01846 0.01844 -3.03317 D16 0.01267 0.00021 0.00000 -0.00709 -0.00715 0.00552 D17 -3.00302 -0.00009 0.00000 0.00463 0.00468 -2.99834 D18 2.99836 0.00057 0.00000 -0.01168 -0.01177 2.98659 D19 -0.01732 0.00027 0.00000 0.00004 0.00006 -0.01726 D20 -0.09403 -0.00027 0.00000 0.01861 0.01872 -0.07531 D21 3.05631 -0.00002 0.00000 0.01436 0.01451 3.07082 D22 3.02556 -0.00054 0.00000 0.02257 0.02260 3.04815 D23 -0.10728 -0.00029 0.00000 0.01832 0.01839 -0.08890 D24 -0.03035 -0.00013 0.00000 0.00309 0.00305 -0.02730 D25 3.10763 -0.00013 0.00000 0.00333 0.00329 3.11092 D26 3.13429 0.00014 0.00000 -0.00097 -0.00093 3.13336 D27 -0.01091 0.00014 0.00000 -0.00073 -0.00070 -0.01160 D28 -0.34262 0.00031 0.00000 -0.07741 -0.07720 -0.41982 D29 3.08386 0.00015 0.00000 0.00465 0.00476 3.08862 D30 2.79041 0.00007 0.00000 -0.07326 -0.07308 2.71733 D31 -0.06630 -0.00010 0.00000 0.00880 0.00888 -0.05742 D32 -0.00034 -0.00014 0.00000 0.00118 0.00117 0.00083 D33 3.12795 -0.00013 0.00000 0.00088 0.00087 3.12882 D34 -3.13268 0.00013 0.00000 -0.00326 -0.00325 -3.13593 D35 -0.00440 0.00014 0.00000 -0.00356 -0.00355 -0.00795 D36 0.40297 -0.00029 0.00000 0.07447 0.07428 0.47725 D37 -2.86700 0.00001 0.00000 0.06370 0.06351 -2.80349 D38 -3.03436 -0.00013 0.00000 -0.00953 -0.00930 -3.04366 D39 -0.02114 0.00017 0.00000 -0.02030 -0.02007 -0.04121 D40 1.87491 0.00001 0.00000 -0.02091 -0.02091 1.85399 Item Value Threshold Converged? Maximum Force 0.008493 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.117552 0.001800 NO RMS Displacement 0.032398 0.001200 NO Predicted change in Energy= 4.047927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677187 -1.549362 0.024425 2 6 0 0.102837 -1.610815 1.172556 3 6 0 -1.555304 -0.368416 -0.202445 4 6 0 -1.050065 0.914277 0.357368 5 6 0 0.198178 0.808661 1.141109 6 6 0 0.549225 -0.396134 1.735055 7 6 0 -2.720425 -0.497538 -0.851127 8 6 0 -1.669334 2.090924 0.180433 9 1 0 -0.875612 -2.441222 -0.572896 10 1 0 0.486552 -2.557056 1.540447 11 1 0 1.271336 -0.418475 2.554010 12 1 0 0.616240 1.743534 1.518941 13 1 0 -2.584051 2.207368 -0.380416 14 1 0 -1.309836 3.020005 0.595617 15 1 0 -3.074109 -1.433365 -1.260194 16 1 0 -3.405326 0.322477 -1.016949 17 16 0 1.412404 0.379037 -0.753139 18 8 0 0.666409 -0.823664 -1.159378 19 8 0 2.768362 0.478331 -0.310230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389395 0.000000 3 C 1.489024 2.486687 0.000000 4 C 2.513842 2.893061 1.487937 0.000000 5 C 2.752002 2.421557 2.503067 1.477673 0.000000 6 C 2.400057 1.411070 2.860719 2.484537 1.388357 7 C 2.459216 3.647668 1.339764 2.498756 3.767414 8 C 3.776291 4.222294 2.491576 1.341379 2.460630 9 H 1.091595 2.166458 2.212633 3.486431 3.827868 10 H 2.160569 1.085336 3.463668 3.976307 3.401570 11 H 3.387395 2.166906 3.948474 3.462711 2.157271 12 H 3.840533 3.411044 3.484122 2.193967 1.091568 13 H 4.232380 4.920325 2.779326 2.137643 3.465865 14 H 4.648184 4.875755 3.489778 2.135025 2.731613 15 H 2.721937 4.005340 2.135350 3.496381 4.636896 16 H 3.468571 4.564949 2.136196 2.790382 4.228337 17 S 2.947832 3.063131 3.109541 2.753809 2.290654 18 O 1.932168 2.524902 2.461499 2.875281 2.859364 19 O 4.011899 3.697053 4.407118 3.900785 2.970075 6 7 8 9 10 6 C 0.000000 7 C 4.170039 0.000000 8 C 3.677542 2.978094 0.000000 9 H 3.396937 2.694189 4.662387 0.000000 10 H 2.170572 4.499549 5.301057 2.516968 0.000000 11 H 1.092077 5.247415 4.536353 4.298655 2.493336 12 H 2.151598 4.666150 2.671355 4.910559 4.302598 13 H 4.590300 2.748942 1.079266 4.956329 5.984818 14 H 4.052706 4.056592 1.079263 5.601694 5.934923 15 H 4.814137 1.080833 4.058252 2.514269 4.667396 16 H 4.871181 1.081209 2.752235 3.772887 5.475281 17 S 2.745374 4.225903 3.646810 3.636120 3.839060 18 O 2.928183 3.416433 3.968074 2.310472 3.213417 19 O 3.142045 5.601041 4.747036 4.676679 4.224362 11 12 13 14 15 11 H 0.000000 12 H 2.484914 0.000000 13 H 5.510890 3.750274 0.000000 14 H 4.724499 2.488307 1.799067 0.000000 15 H 5.870354 5.606688 3.777446 5.137042 0.000000 16 H 5.930593 4.962171 2.152320 3.777315 1.803290 17 S 3.404873 2.767323 4.410597 4.025474 4.865255 18 O 3.784094 3.710311 4.512141 4.664690 3.791223 19 O 3.353985 3.094872 5.625194 4.890027 6.220247 16 17 18 19 16 H 0.000000 17 S 4.825279 0.000000 18 O 4.232369 1.472423 0.000000 19 O 6.215961 1.429912 2.614278 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 -0.675086 -1.552033 0.048916 2 6 0 0.123859 -1.596995 1.184734 3 6 0 -1.560432 -0.376517 -0.178062 4 6 0 -1.050016 0.914468 0.357465 5 6 0 0.211240 0.822167 1.121816 6 6 0 0.575685 -0.374151 1.724756 7 6 0 -2.735638 -0.517021 -0.805848 8 6 0 -1.675716 2.087048 0.176207 9 1 0 -0.880547 -2.451804 -0.533990 10 1 0 0.516464 -2.537493 1.557934 11 1 0 1.311204 -0.384256 2.531937 12 1 0 0.632573 1.762853 1.481135 13 1 0 -2.599866 2.193898 -0.370918 14 1 0 -1.312308 3.022237 0.573905 15 1 0 -3.093112 -1.458863 -1.197442 16 1 0 -3.425684 0.298905 -0.970507 17 16 0 1.395530 0.372551 -0.786691 18 8 0 0.646666 -0.837233 -1.165706 19 8 0 2.758262 0.481223 -0.367406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5649358 0.9442118 0.8593271 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 347.9668788725 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\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneENDOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004946 -0.004965 -0.000870 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642456255764E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 0.000182822 0.000487056 -0.001743139 2 6 0.001083186 0.000559942 0.001216490 3 6 -0.000293800 0.000007131 0.000006770 4 6 -0.000586038 0.000159211 -0.000012502 5 6 0.000468251 0.001368772 -0.001249132 6 6 0.000230350 -0.002181156 0.000670952 7 6 0.000038863 0.000034396 0.000026481 8 6 0.000024541 -0.000105993 0.000021245 9 1 -0.000016202 -0.000045464 -0.000019941 10 1 -0.000094905 -0.000025289 0.000105127 11 1 -0.000114049 -0.000004307 0.000090905 12 1 -0.000135580 0.000210433 0.000374361 13 1 0.000004961 0.000003328 -0.000030034 14 1 0.000001668 0.000008121 0.000007390 15 1 -0.000000957 -0.000001198 0.000005088 16 1 0.000008001 0.000002371 -0.000016173 17 16 0.000343517 0.001275820 0.000174925 18 8 -0.001485363 -0.001765541 0.000177352 19 8 0.000340734 0.000012370 0.000193836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181156 RMS 0.000637906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001803014 RMS 0.000340960 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 --- -0.05211 0.00210 0.00957 0.01081 0.01253 Eigenvalues --- 0.01716 0.01840 0.01939 0.01968 0.02071 Eigenvalues --- 0.02430 0.02883 0.04222 0.04416 0.04609 Eigenvalues --- 0.05086 0.07003 0.07796 0.08524 0.08547 Eigenvalues --- 0.08657 0.10160 0.10466 0.10679 0.10792 Eigenvalues --- 0.10925 0.13905 0.14395 0.14802 0.15715 Eigenvalues --- 0.17917 0.19879 0.25970 0.26268 0.26846 Eigenvalues --- 0.26933 0.27143 0.27781 0.27944 0.28101 Eigenvalues --- 0.28418 0.36849 0.37829 0.38965 0.45601 Eigenvalues --- 0.49803 0.56171 0.60337 0.72733 0.75647 Eigenvalues --- 0.77101 Eigenvectors required to have negative eigenvalues: R4 D36 D28 R18 D37 1 -0.76536 0.20510 -0.20043 0.19182 0.17376 D1 D30 D7 R5 D2 1 -0.16643 -0.16048 0.15578 -0.14529 -0.14146 RFO step: Lambda0=6.410252990D-05 Lambda=-2.79324388D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00639841 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00140 0.00000 -0.00187 -0.00187 2.62370 R2 2.81385 0.00022 0.00000 -0.00095 -0.00095 2.81290 R3 2.06282 0.00005 0.00000 -0.00010 -0.00010 2.06271 R4 3.65127 -0.00107 0.00000 0.02359 0.02359 3.67486 R5 2.66653 -0.00070 0.00000 0.00222 0.00222 2.66876 R6 2.05099 0.00002 0.00000 0.00021 0.00021 2.05120 R7 2.81179 0.00015 0.00000 0.00007 0.00007 2.81186 R8 2.53179 -0.00005 0.00000 0.00021 0.00021 2.53200 R9 2.79240 0.00056 0.00000 0.00024 0.00024 2.79264 R10 2.53484 -0.00010 0.00000 0.00006 0.00006 2.53490 R11 2.62361 0.00180 0.00000 -0.00105 -0.00105 2.62257 R12 2.06276 0.00026 0.00000 0.00026 0.00026 2.06303 R13 2.06373 -0.00001 0.00000 -0.00023 -0.00023 2.06349 R14 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R15 2.04319 0.00000 0.00000 -0.00008 -0.00008 2.04311 R16 2.03952 0.00001 0.00000 0.00007 0.00007 2.03959 R17 2.03951 0.00001 0.00000 0.00005 0.00005 2.03956 R18 2.78248 0.00150 0.00000 -0.00213 -0.00213 2.78035 R19 2.70214 0.00038 0.00000 -0.00063 -0.00063 2.70151 A1 2.08525 -0.00004 0.00000 0.00258 0.00255 2.08780 A2 2.11542 -0.00004 0.00000 0.00019 0.00018 2.11560 A3 1.70369 0.00014 0.00000 -0.00360 -0.00360 1.70009 A4 2.04588 0.00004 0.00000 -0.00023 -0.00023 2.04565 A5 1.58966 0.00003 0.00000 -0.00276 -0.00276 1.58690 A6 1.66896 -0.00007 0.00000 -0.00241 -0.00241 1.66655 A7 2.05889 0.00011 0.00000 0.00196 0.00194 2.06083 A8 2.11432 -0.00002 0.00000 0.00018 0.00019 2.11451 A9 2.09848 -0.00007 0.00000 -0.00145 -0.00144 2.09704 A10 2.01101 0.00006 0.00000 0.00154 0.00152 2.01253 A11 2.10620 0.00000 0.00000 -0.00049 -0.00048 2.10572 A12 2.16584 -0.00006 0.00000 -0.00105 -0.00104 2.16479 A13 2.00950 0.00009 0.00000 0.00152 0.00150 2.01101 A14 2.15293 -0.00008 0.00000 -0.00052 -0.00051 2.15241 A15 2.12075 -0.00002 0.00000 -0.00100 -0.00099 2.11975 A16 2.09731 -0.00020 0.00000 0.00140 0.00138 2.09869 A17 2.03298 0.00006 0.00000 0.00009 0.00009 2.03307 A18 2.09243 0.00004 0.00000 0.00041 0.00041 2.09283 A19 2.09034 -0.00010 0.00000 0.00091 0.00089 2.09123 A20 2.08347 0.00005 0.00000 -0.00084 -0.00084 2.08263 A21 2.10106 0.00006 0.00000 0.00040 0.00041 2.10147 A22 2.15468 0.00000 0.00000 -0.00018 -0.00018 2.15450 A23 2.15561 0.00000 0.00000 0.00020 0.00020 2.15581 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15852 0.00000 0.00000 0.00002 0.00002 2.15854 A26 2.15389 0.00000 0.00000 0.00002 0.00002 2.15390 A27 1.97071 0.00000 0.00000 -0.00003 -0.00003 1.97068 A28 2.24288 -0.00001 0.00000 0.00245 0.00245 2.24534 A29 2.08296 -0.00013 0.00000 -0.00241 -0.00241 2.08055 D1 -0.52287 -0.00005 0.00000 0.01247 0.01248 -0.51039 D2 2.78077 -0.00016 0.00000 0.00773 0.00773 2.78850 D3 2.91417 0.00006 0.00000 0.00250 0.00250 2.91667 D4 -0.06538 -0.00005 0.00000 -0.00225 -0.00225 -0.06763 D5 1.14550 0.00006 0.00000 0.00765 0.00765 1.15315 D6 -1.83404 -0.00005 0.00000 0.00291 0.00290 -1.83114 D7 0.54592 0.00008 0.00000 -0.01206 -0.01206 0.53386 D8 -2.57822 0.00009 0.00000 -0.01214 -0.01214 -2.59036 D9 -2.87952 -0.00004 0.00000 -0.00243 -0.00243 -2.88195 D10 0.27952 -0.00003 0.00000 -0.00251 -0.00251 0.27702 D11 -1.18850 -0.00010 0.00000 -0.00660 -0.00660 -1.19510 D12 1.97055 -0.00009 0.00000 -0.00667 -0.00667 1.96387 D13 -0.89383 -0.00010 0.00000 -0.00531 -0.00530 -0.89914 D14 1.19946 -0.00012 0.00000 -0.00351 -0.00351 1.19595 D15 -3.03317 -0.00008 0.00000 -0.00424 -0.00425 -3.03741 D16 0.00552 -0.00009 0.00000 -0.00159 -0.00159 0.00393 D17 -2.99834 -0.00016 0.00000 -0.00547 -0.00547 -3.00381 D18 2.98659 0.00003 0.00000 0.00327 0.00327 2.98986 D19 -0.01726 -0.00004 0.00000 -0.00062 -0.00062 -0.01788 D20 -0.07531 0.00002 0.00000 0.00109 0.00109 -0.07422 D21 3.07082 0.00003 0.00000 0.00174 0.00174 3.07257 D22 3.04815 0.00001 0.00000 0.00118 0.00118 3.04933 D23 -0.08890 0.00001 0.00000 0.00183 0.00183 -0.08707 D24 -0.02730 0.00000 0.00000 0.00012 0.00012 -0.02718 D25 3.11092 0.00001 0.00000 0.00037 0.00037 3.11129 D26 3.13336 0.00001 0.00000 0.00001 0.00001 3.13337 D27 -0.01160 0.00002 0.00000 0.00026 0.00026 -0.01134 D28 -0.41982 -0.00011 0.00000 0.00954 0.00954 -0.41027 D29 3.08862 0.00019 0.00000 0.00393 0.00393 3.09256 D30 2.71733 -0.00011 0.00000 0.00891 0.00891 2.72623 D31 -0.05742 0.00019 0.00000 0.00330 0.00330 -0.05412 D32 0.00083 -0.00003 0.00000 -0.00040 -0.00040 0.00044 D33 3.12882 0.00000 0.00000 -0.00003 -0.00003 3.12878 D34 -3.13593 -0.00002 0.00000 0.00028 0.00028 -3.13565 D35 -0.00795 0.00000 0.00000 0.00065 0.00065 -0.00730 D36 0.47725 0.00011 0.00000 -0.00992 -0.00992 0.46733 D37 -2.80349 0.00018 0.00000 -0.00609 -0.00609 -2.80958 D38 -3.04366 -0.00020 0.00000 -0.00418 -0.00418 -3.04784 D39 -0.04121 -0.00012 0.00000 -0.00035 -0.00035 -0.04156 D40 1.85399 -0.00017 0.00000 0.00151 0.00151 1.85551 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.022610 0.001800 NO RMS Displacement 0.006405 0.001200 NO Predicted change in Energy= 1.811635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681982 -1.551826 0.030847 2 6 0 0.104463 -1.611530 1.173478 3 6 0 -1.555449 -0.368870 -0.200160 4 6 0 -1.050819 0.913682 0.360615 5 6 0 0.194472 0.809402 1.149455 6 6 0 0.550524 -0.396122 1.737615 7 6 0 -2.718054 -0.495539 -0.854046 8 6 0 -1.668999 2.090501 0.180798 9 1 0 -0.882022 -2.443945 -0.565450 10 1 0 0.490955 -2.557163 1.540350 11 1 0 1.273470 -0.419710 2.555636 12 1 0 0.609002 1.744580 1.530808 13 1 0 -2.581703 2.207008 -0.383375 14 1 0 -1.310431 3.019760 0.596447 15 1 0 -3.072050 -1.430839 -1.264039 16 1 0 -3.400174 0.325944 -1.023753 17 16 0 1.412383 0.377002 -0.764066 18 8 0 0.668938 -0.827419 -1.165778 19 8 0 2.767769 0.483651 -0.322195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388404 0.000000 3 C 1.488521 2.487247 0.000000 4 C 2.514661 2.893461 1.487972 0.000000 5 C 2.755876 2.422724 2.504398 1.477799 0.000000 6 C 2.401620 1.412246 2.861964 2.485158 1.387802 7 C 2.458530 3.650054 1.339874 2.498196 3.768249 8 C 3.776669 4.223223 2.491290 1.341411 2.460088 9 H 1.091541 2.165627 2.211985 3.487083 3.831971 10 H 2.159880 1.085446 3.464935 3.976884 3.402126 11 H 3.388220 2.167342 3.949655 3.463866 2.156918 12 H 3.844843 3.412582 3.485365 2.194253 1.091707 13 H 4.231945 4.921434 2.778833 2.137714 3.465547 14 H 4.649113 4.876858 3.489618 2.135083 2.730611 15 H 2.720991 4.008039 2.135344 3.495949 4.638297 16 H 3.467963 4.567725 2.136371 2.789513 4.228244 17 S 2.956117 3.069038 3.111646 2.760489 2.309078 18 O 1.944650 2.530925 2.467911 2.884245 2.874822 19 O 4.021019 3.704055 4.408163 3.902918 2.982235 6 7 8 9 10 6 C 0.000000 7 C 4.172553 0.000000 8 C 3.678757 2.976411 0.000000 9 H 3.398511 2.692691 4.662340 0.000000 10 H 2.170843 4.503462 5.302317 2.516402 0.000000 11 H 1.091954 5.250138 4.538627 4.299401 2.492356 12 H 2.151463 4.666366 2.670483 4.915403 4.303373 13 H 4.591920 2.746613 1.079302 4.955141 5.986591 14 H 4.053846 4.054956 1.079287 5.602286 5.936162 15 H 4.817013 1.080829 4.056592 2.512097 4.672067 16 H 4.873864 1.081167 2.749831 3.771394 5.479764 17 S 2.756616 4.222551 3.650173 3.641632 3.843005 18 O 2.937641 3.417460 3.974099 2.319273 3.216648 19 O 3.151666 5.597851 4.745512 4.685186 4.230781 11 12 13 14 15 11 H 0.000000 12 H 2.485144 0.000000 13 H 5.513600 3.749472 0.000000 14 H 4.727041 2.486632 1.799097 0.000000 15 H 5.873316 5.607549 3.774909 5.135421 0.000000 16 H 5.933883 4.961029 2.149042 3.774749 1.803243 17 S 3.416792 2.789649 4.409827 4.030991 4.860905 18 O 3.792177 3.726976 4.515148 4.671630 3.790615 19 O 3.366141 3.111887 5.620548 4.889527 6.217381 16 17 18 19 16 H 0.000000 17 S 4.819829 0.000000 18 O 4.231795 1.471296 0.000000 19 O 6.209717 1.429579 2.614504 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 -0.679771 -1.554192 0.053049 2 6 0 0.121213 -1.598804 1.186231 3 6 0 -1.559743 -0.376477 -0.180040 4 6 0 -1.052051 0.913745 0.359994 5 6 0 0.203413 0.821964 1.134125 6 6 0 0.570591 -0.375857 1.731115 7 6 0 -2.730110 -0.513879 -0.817713 8 6 0 -1.676094 2.086649 0.174926 9 1 0 -0.884555 -2.453502 -0.530703 10 1 0 0.515232 -2.539134 1.558686 11 1 0 1.303872 -0.388170 2.540134 12 1 0 0.619824 1.762564 1.499770 13 1 0 -2.596201 2.194149 -0.378915 14 1 0 -1.315189 3.021549 0.575636 15 1 0 -3.086353 -1.454741 -1.212757 16 1 0 -3.416858 0.303637 -0.987908 17 16 0 1.398412 0.371821 -0.789722 18 8 0 0.653690 -0.839203 -1.168564 19 8 0 2.758929 0.487406 -0.366251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5575405 0.9419593 0.8590489 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 347.7296815693 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\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneENDOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000338 0.001096 -0.000106 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063416399E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 -0.000101205 -0.000090750 0.000329306 2 6 -0.000172786 -0.000120706 -0.000198048 3 6 0.000071960 -0.000007873 -0.000009940 4 6 0.000077397 -0.000012610 -0.000005959 5 6 -0.000102826 -0.000166474 0.000121430 6 6 0.000004149 0.000294979 -0.000074199 7 6 -0.000005239 -0.000007794 -0.000006755 8 6 -0.000008436 0.000014644 -0.000006538 9 1 0.000013757 0.000014200 -0.000004790 10 1 0.000018295 0.000002790 -0.000018941 11 1 0.000024007 -0.000002842 -0.000014914 12 1 0.000043541 -0.000033807 -0.000079608 13 1 0.000000834 0.000000228 0.000004131 14 1 -0.000000492 -0.000001546 -0.000001400 15 1 -0.000000306 -0.000000587 -0.000002242 16 1 -0.000002110 0.000000856 0.000003829 17 16 -0.000071916 -0.000173613 0.000072634 18 8 0.000241173 0.000286922 -0.000061303 19 8 -0.000029795 0.000003983 -0.000046694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329306 RMS 0.000099771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236164 RMS 0.000059137 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 --- -0.06014 0.00206 0.00957 0.01083 0.01314 Eigenvalues --- 0.01713 0.01842 0.01938 0.01964 0.02069 Eigenvalues --- 0.02457 0.02886 0.04306 0.04419 0.04691 Eigenvalues --- 0.05101 0.07030 0.07803 0.08524 0.08543 Eigenvalues --- 0.08652 0.10162 0.10468 0.10679 0.10793 Eigenvalues --- 0.10927 0.13918 0.14396 0.14803 0.15733 Eigenvalues --- 0.17927 0.19876 0.25970 0.26272 0.26846 Eigenvalues --- 0.26933 0.27144 0.27801 0.27944 0.28102 Eigenvalues --- 0.28457 0.36852 0.37834 0.38966 0.45601 Eigenvalues --- 0.49805 0.56173 0.60337 0.72795 0.75648 Eigenvalues --- 0.77105 Eigenvectors required to have negative eigenvalues: R4 D36 R18 D28 D37 1 -0.77273 0.19857 0.19499 -0.19152 0.17007 D1 D7 D30 R5 D2 1 -0.16696 0.15847 -0.15679 -0.14819 -0.14390 RFO step: Lambda0=1.033292140D-06 Lambda=-1.15131792D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140814 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62370 -0.00024 0.00000 0.00027 0.00027 2.62397 R2 2.81290 -0.00005 0.00000 0.00002 0.00002 2.81291 R3 2.06271 -0.00001 0.00000 0.00001 0.00001 2.06272 R4 3.67486 0.00016 0.00000 -0.00184 -0.00184 3.67301 R5 2.66876 0.00012 0.00000 -0.00037 -0.00037 2.66839 R6 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05118 R7 2.81186 -0.00005 0.00000 -0.00002 -0.00002 2.81183 R8 2.53200 0.00001 0.00000 0.00000 0.00000 2.53199 R9 2.79264 -0.00009 0.00000 0.00006 0.00006 2.79269 R10 2.53490 0.00002 0.00000 -0.00003 -0.00003 2.53487 R11 2.62257 -0.00020 0.00000 0.00046 0.00046 2.62302 R12 2.06303 -0.00004 0.00000 0.00001 0.00001 2.06304 R13 2.06349 0.00000 0.00000 0.00002 0.00002 2.06352 R14 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R15 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 R16 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78035 -0.00018 0.00000 0.00046 0.00046 2.78080 R19 2.70151 -0.00004 0.00000 0.00022 0.00022 2.70173 A1 2.08780 0.00006 0.00000 -0.00001 -0.00001 2.08780 A2 2.11560 -0.00001 0.00000 -0.00007 -0.00007 2.11552 A3 1.70009 -0.00010 0.00000 0.00000 0.00000 1.70009 A4 2.04565 -0.00004 0.00000 0.00000 0.00000 2.04565 A5 1.58690 -0.00004 0.00000 -0.00028 -0.00028 1.58662 A6 1.66655 0.00009 0.00000 0.00055 0.00055 1.66710 A7 2.06083 -0.00006 0.00000 -0.00032 -0.00032 2.06050 A8 2.11451 0.00002 0.00000 -0.00002 -0.00002 2.11448 A9 2.09704 0.00003 0.00000 0.00023 0.00023 2.09727 A10 2.01253 0.00000 0.00000 -0.00017 -0.00017 2.01237 A11 2.10572 -0.00001 0.00000 0.00005 0.00005 2.10577 A12 2.16479 0.00001 0.00000 0.00012 0.00012 2.16491 A13 2.01101 -0.00004 0.00000 -0.00029 -0.00030 2.01071 A14 2.15241 0.00002 0.00000 0.00015 0.00015 2.15256 A15 2.11975 0.00002 0.00000 0.00015 0.00015 2.11990 A16 2.09869 0.00005 0.00000 -0.00030 -0.00030 2.09838 A17 2.03307 -0.00001 0.00000 0.00002 0.00002 2.03309 A18 2.09283 -0.00002 0.00000 -0.00017 -0.00017 2.09266 A19 2.09123 0.00000 0.00000 -0.00024 -0.00024 2.09099 A20 2.08263 0.00000 0.00000 0.00020 0.00020 2.08283 A21 2.10147 0.00000 0.00000 -0.00005 -0.00005 2.10141 A22 2.15450 0.00000 0.00000 0.00003 0.00003 2.15453 A23 2.15581 0.00000 0.00000 -0.00003 -0.00003 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97067 A28 2.24534 0.00001 0.00000 -0.00053 -0.00053 2.24480 A29 2.08055 -0.00014 0.00000 0.00015 0.00015 2.08070 D1 -0.51039 0.00001 0.00000 -0.00140 -0.00140 -0.51179 D2 2.78850 0.00006 0.00000 -0.00062 -0.00062 2.78789 D3 2.91667 -0.00004 0.00000 -0.00109 -0.00109 2.91557 D4 -0.06763 0.00000 0.00000 -0.00031 -0.00031 -0.06793 D5 1.15315 -0.00008 0.00000 -0.00172 -0.00172 1.15143 D6 -1.83114 -0.00004 0.00000 -0.00094 -0.00094 -1.83208 D7 0.53386 -0.00002 0.00000 0.00046 0.00046 0.53432 D8 -2.59036 -0.00003 0.00000 0.00015 0.00015 -2.59021 D9 -2.88195 0.00004 0.00000 0.00016 0.00016 -2.88180 D10 0.27702 0.00002 0.00000 -0.00016 -0.00016 0.27686 D11 -1.19510 0.00012 0.00000 0.00063 0.00063 -1.19447 D12 1.96387 0.00010 0.00000 0.00031 0.00031 1.96418 D13 -0.89914 0.00002 0.00000 0.00087 0.00087 -0.89827 D14 1.19595 0.00007 0.00000 0.00082 0.00082 1.19677 D15 -3.03741 0.00003 0.00000 0.00083 0.00082 -3.03659 D16 0.00393 0.00001 0.00000 0.00016 0.00016 0.00409 D17 -3.00381 0.00004 0.00000 0.00091 0.00091 -3.00290 D18 2.98986 -0.00003 0.00000 -0.00064 -0.00064 2.98922 D19 -0.01788 -0.00001 0.00000 0.00011 0.00011 -0.01777 D20 -0.07422 0.00002 0.00000 0.00160 0.00160 -0.07262 D21 3.07257 0.00000 0.00000 0.00140 0.00140 3.07396 D22 3.04933 0.00004 0.00000 0.00193 0.00193 3.05126 D23 -0.08707 0.00002 0.00000 0.00173 0.00173 -0.08534 D24 -0.02718 0.00001 0.00000 0.00022 0.00022 -0.02695 D25 3.11129 0.00001 0.00000 0.00023 0.00023 3.11152 D26 3.13337 -0.00001 0.00000 -0.00012 -0.00012 3.13325 D27 -0.01134 -0.00001 0.00000 -0.00012 -0.00012 -0.01146 D28 -0.41027 0.00000 0.00000 -0.00282 -0.00282 -0.41310 D29 3.09256 -0.00006 0.00000 -0.00145 -0.00145 3.09111 D30 2.72623 0.00003 0.00000 -0.00263 -0.00263 2.72361 D31 -0.05412 -0.00003 0.00000 -0.00125 -0.00125 -0.05537 D32 0.00044 0.00002 0.00000 0.00015 0.00015 0.00058 D33 3.12878 0.00001 0.00000 0.00008 0.00008 3.12887 D34 -3.13565 -0.00001 0.00000 -0.00007 -0.00007 -3.13572 D35 -0.00730 -0.00001 0.00000 -0.00013 -0.00013 -0.00743 D36 0.46733 -0.00001 0.00000 0.00199 0.00199 0.46932 D37 -2.80958 -0.00004 0.00000 0.00125 0.00125 -2.80833 D38 -3.04784 0.00005 0.00000 0.00061 0.00061 -3.04723 D39 -0.04156 0.00002 0.00000 -0.00013 -0.00013 -0.04169 D40 1.85551 0.00008 0.00000 0.00084 0.00084 1.85634 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006392 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-5.900350D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682031 -1.551737 0.030792 2 6 0 0.104016 -1.611440 1.173868 3 6 0 -1.555586 -0.368883 -0.200463 4 6 0 -1.050894 0.913676 0.360206 5 6 0 0.195557 0.809279 1.147253 6 6 0 0.550805 -0.396024 1.736921 7 6 0 -2.717984 -0.495621 -0.854701 8 6 0 -1.669684 2.090354 0.181685 9 1 0 -0.881869 -2.443927 -0.565473 10 1 0 0.490016 -2.557124 1.541108 11 1 0 1.274096 -0.419171 2.554666 12 1 0 0.611125 1.744483 1.527426 13 1 0 -2.583175 2.206791 -0.381224 14 1 0 -1.310896 3.019557 0.597269 15 1 0 -3.071899 -1.430961 -1.264681 16 1 0 -3.400012 0.325881 -1.024737 17 16 0 1.412204 0.377389 -0.761685 18 8 0 0.668436 -0.826783 -1.164429 19 8 0 2.768067 0.482830 -0.320614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388545 0.000000 3 C 1.488530 2.487371 0.000000 4 C 2.514525 2.893453 1.487959 0.000000 5 C 2.755185 2.422595 2.504178 1.477830 0.000000 6 C 2.401340 1.412049 2.862006 2.485175 1.388043 7 C 2.458574 3.650182 1.339873 2.498261 3.768197 8 C 3.776646 4.222998 2.491365 1.341395 2.460203 9 H 1.091545 2.165713 2.211998 3.486968 3.831139 10 H 2.159989 1.085440 3.464962 3.976856 3.402131 11 H 3.388079 2.167301 3.949730 3.463771 2.157115 12 H 3.844116 3.412386 3.485190 2.194299 1.091712 13 H 4.232096 4.921198 2.778976 2.137698 3.465636 14 H 4.648989 4.876533 3.489667 2.135073 2.730790 15 H 2.721085 4.008183 2.135363 3.496004 4.638143 16 H 3.467998 4.567854 2.136359 2.789610 4.228396 17 S 2.955566 3.068088 3.111217 2.759183 2.304518 18 O 1.943675 2.530196 2.466815 2.882673 2.871270 19 O 4.020713 3.703595 4.408382 3.903025 2.979767 6 7 8 9 10 6 C 0.000000 7 C 4.172698 0.000000 8 C 3.678506 2.976625 0.000000 9 H 3.398158 2.692743 4.662467 0.000000 10 H 2.170804 4.503439 5.302017 2.516459 0.000000 11 H 1.091967 5.250365 4.538126 4.299196 2.492574 12 H 2.151580 4.666429 2.670718 4.914472 4.303334 13 H 4.591624 2.746887 1.079301 4.955559 5.986213 14 H 4.053508 4.055194 1.079286 5.602293 5.935781 15 H 4.817124 1.080833 4.056826 2.512214 4.672037 16 H 4.874100 1.081176 2.750064 3.771446 5.479744 17 S 2.753763 4.222470 3.649962 3.641578 3.842481 18 O 2.935511 3.416642 3.973476 2.318911 3.216496 19 O 3.149935 5.598159 4.746585 4.684858 4.230467 11 12 13 14 15 11 H 0.000000 12 H 2.485186 0.000000 13 H 5.513045 3.749696 0.000000 14 H 4.726355 2.487000 1.799092 0.000000 15 H 5.873568 5.607492 3.775260 5.135669 0.000000 16 H 5.934181 4.961369 2.149221 3.775076 1.803254 17 S 3.413467 2.784008 4.410727 4.030270 4.861102 18 O 3.790071 3.723006 4.515413 4.670724 3.790143 19 O 3.363449 3.107960 5.622411 4.890341 6.217642 16 17 18 19 16 H 0.000000 17 S 4.819675 0.000000 18 O 4.230888 1.471539 0.000000 19 O 6.210123 1.429695 2.614491 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 -0.679812 -1.554117 0.053236 2 6 0 0.121645 -1.598624 1.186260 3 6 0 -1.560001 -0.376496 -0.179567 4 6 0 -1.051776 0.913774 0.359815 5 6 0 0.205412 0.821896 1.131189 6 6 0 0.572209 -0.375634 1.729558 7 6 0 -2.730659 -0.513994 -0.816680 8 6 0 -1.676499 2.086556 0.176388 9 1 0 -0.884882 -2.453559 -0.530219 10 1 0 0.515419 -2.538975 1.558903 11 1 0 1.306450 -0.387442 2.537731 12 1 0 0.623168 1.762538 1.495205 13 1 0 -2.597795 2.193972 -0.375486 14 1 0 -1.315026 3.021432 0.576640 15 1 0 -3.087165 -1.454929 -1.211325 16 1 0 -3.417413 0.303549 -0.986778 17 16 0 1.397713 0.372025 -0.788925 18 8 0 0.652309 -0.838777 -1.168080 19 8 0 2.759030 0.486383 -0.367303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588782 0.9423196 0.8590583 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 347.7683064343 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\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneENDOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000248 0.000030 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063437721E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 0.000019432 0.000006155 -0.000024886 2 6 -0.000003269 0.000009068 0.000013946 3 6 -0.000002212 -0.000005102 0.000002949 4 6 -0.000014200 0.000006307 -0.000003052 5 6 0.000016337 0.000023561 -0.000013154 6 6 -0.000001420 -0.000036417 0.000020180 7 6 -0.000001437 -0.000000189 0.000003982 8 6 -0.000000474 -0.000003216 0.000002066 9 1 0.000003418 0.000001745 -0.000000795 10 1 -0.000002143 -0.000000695 0.000001065 11 1 -0.000001807 0.000000368 0.000001842 12 1 -0.000005068 0.000007178 0.000011859 13 1 -0.000000026 -0.000000085 -0.000000364 14 1 -0.000000042 0.000000215 0.000000277 15 1 -0.000000002 -0.000000043 -0.000000043 16 1 0.000000101 -0.000000007 0.000000006 17 16 0.000009814 0.000005764 -0.000034934 18 8 -0.000020681 -0.000013663 0.000009054 19 8 0.000003680 -0.000000943 0.000010002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036417 RMS 0.000010909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064812 RMS 0.000011914 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 --- -0.06183 0.00177 0.00944 0.01081 0.01259 Eigenvalues --- 0.01705 0.01834 0.01937 0.01953 0.02069 Eigenvalues --- 0.02451 0.02883 0.04285 0.04419 0.04681 Eigenvalues --- 0.05179 0.07171 0.07804 0.08524 0.08558 Eigenvalues --- 0.08692 0.10162 0.10468 0.10679 0.10793 Eigenvalues --- 0.10927 0.13966 0.14426 0.14803 0.15792 Eigenvalues --- 0.18004 0.19967 0.25971 0.26273 0.26846 Eigenvalues --- 0.26933 0.27153 0.27804 0.27944 0.28103 Eigenvalues --- 0.28463 0.36858 0.37847 0.38985 0.45618 Eigenvalues --- 0.49841 0.56175 0.60362 0.73390 0.75662 Eigenvalues --- 0.77155 Eigenvectors required to have negative eigenvalues: R4 D36 D28 R18 D1 1 -0.77546 0.19773 -0.19406 0.19166 -0.17199 D37 D30 D7 R5 D2 1 0.16713 -0.16253 0.15982 -0.14673 -0.14377 RFO step: Lambda0=1.255345685D-09 Lambda=-4.38620663D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018723 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62397 0.00001 0.00000 -0.00004 -0.00004 2.62393 R2 2.81291 0.00000 0.00000 -0.00001 -0.00001 2.81291 R3 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R4 3.67301 0.00000 0.00000 0.00011 0.00011 3.67312 R5 2.66839 -0.00001 0.00000 0.00005 0.00005 2.66844 R6 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R7 2.81183 0.00001 0.00000 0.00001 0.00001 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00002 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62302 0.00003 0.00000 -0.00003 -0.00003 2.62299 R12 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06351 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78080 0.00000 0.00000 -0.00009 -0.00009 2.78072 R19 2.70173 0.00001 0.00000 -0.00002 -0.00002 2.70171 A1 2.08780 -0.00001 0.00000 -0.00008 -0.00008 2.08772 A2 2.11552 0.00000 0.00000 0.00003 0.00003 2.11556 A3 1.70009 0.00003 0.00000 0.00018 0.00018 1.70027 A4 2.04565 0.00001 0.00000 0.00004 0.00004 2.04569 A5 1.58662 0.00001 0.00000 0.00004 0.00004 1.58666 A6 1.66710 -0.00003 0.00000 -0.00021 -0.00021 1.66689 A7 2.06050 0.00001 0.00000 0.00003 0.00003 2.06054 A8 2.11448 -0.00001 0.00000 0.00000 0.00000 2.11448 A9 2.09727 -0.00001 0.00000 -0.00003 -0.00003 2.09724 A10 2.01237 0.00001 0.00000 0.00002 0.00002 2.01238 A11 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A12 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16490 A13 2.01071 0.00000 0.00000 0.00002 0.00002 2.01073 A14 2.15256 0.00000 0.00000 -0.00002 -0.00002 2.15254 A15 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A16 2.09838 -0.00001 0.00000 -0.00003 -0.00003 2.09836 A17 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 A18 2.09266 0.00001 0.00000 0.00003 0.00003 2.09270 A19 2.09099 0.00000 0.00000 0.00001 0.00001 2.09101 A20 2.08283 0.00000 0.00000 -0.00002 -0.00002 2.08281 A21 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15854 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24480 0.00000 0.00000 0.00008 0.00008 2.24488 A29 2.08070 0.00006 0.00000 0.00008 0.00008 2.08078 D1 -0.51179 -0.00001 0.00000 -0.00006 -0.00006 -0.51185 D2 2.78789 -0.00001 0.00000 -0.00007 -0.00007 2.78782 D3 2.91557 0.00001 0.00000 -0.00005 -0.00005 2.91552 D4 -0.06793 0.00000 0.00000 -0.00006 -0.00006 -0.06799 D5 1.15143 0.00002 0.00000 0.00008 0.00008 1.15151 D6 -1.83208 0.00001 0.00000 0.00007 0.00007 -1.83201 D7 0.53432 0.00001 0.00000 0.00015 0.00015 0.53447 D8 -2.59021 0.00001 0.00000 0.00027 0.00027 -2.58994 D9 -2.88180 -0.00001 0.00000 0.00014 0.00014 -2.88165 D10 0.27686 0.00000 0.00000 0.00027 0.00027 0.27712 D11 -1.19447 -0.00003 0.00000 -0.00007 -0.00007 -1.19454 D12 1.96418 -0.00003 0.00000 0.00005 0.00005 1.96423 D13 -0.89827 0.00000 0.00000 0.00012 0.00012 -0.89816 D14 1.19677 -0.00001 0.00000 0.00006 0.00006 1.19683 D15 -3.03659 0.00000 0.00000 0.00009 0.00009 -3.03649 D16 0.00409 0.00000 0.00000 0.00002 0.00002 0.00411 D17 -3.00290 0.00000 0.00000 -0.00001 -0.00001 -3.00291 D18 2.98922 0.00001 0.00000 0.00003 0.00003 2.98924 D19 -0.01777 0.00000 0.00000 0.00000 0.00000 -0.01777 D20 -0.07262 -0.00001 0.00000 -0.00020 -0.00020 -0.07282 D21 3.07396 0.00000 0.00000 -0.00006 -0.00006 3.07390 D22 3.05126 -0.00001 0.00000 -0.00032 -0.00032 3.05094 D23 -0.08534 -0.00001 0.00000 -0.00019 -0.00019 -0.08553 D24 -0.02695 0.00000 0.00000 -0.00009 -0.00009 -0.02704 D25 3.11152 0.00000 0.00000 -0.00009 -0.00009 3.11144 D26 3.13325 0.00000 0.00000 0.00005 0.00005 3.13330 D27 -0.01146 0.00000 0.00000 0.00005 0.00005 -0.01141 D28 -0.41310 0.00000 0.00000 0.00016 0.00016 -0.41294 D29 3.09111 0.00001 0.00000 0.00011 0.00011 3.09122 D30 2.72361 -0.00001 0.00000 0.00003 0.00003 2.72363 D31 -0.05537 0.00000 0.00000 -0.00002 -0.00002 -0.05539 D32 0.00058 0.00000 0.00000 -0.00008 -0.00008 0.00050 D33 3.12887 0.00000 0.00000 -0.00006 -0.00006 3.12881 D34 -3.13572 0.00000 0.00000 0.00006 0.00006 -3.13566 D35 -0.00743 0.00000 0.00000 0.00008 0.00008 -0.00735 D36 0.46932 0.00000 0.00000 -0.00006 -0.00006 0.46926 D37 -2.80833 0.00001 0.00000 -0.00004 -0.00004 -2.80837 D38 -3.04723 -0.00001 0.00000 -0.00002 -0.00002 -3.04725 D39 -0.04169 0.00000 0.00000 0.00000 0.00000 -0.04169 D40 1.85634 -0.00002 0.00000 -0.00052 -0.00052 1.85582 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-2.130336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9437 -DE/DX = 0.0 ! ! R5 R(2,6) 1.412 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,11) 1.092 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0808 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6221 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.2106 -DE/DX = 0.0 ! ! A3 A(2,1,18) 97.4081 -DE/DX = 0.0 ! ! A4 A(3,1,9) 117.2071 -DE/DX = 0.0 ! ! A5 A(3,1,18) 90.9069 -DE/DX = 0.0 ! ! A6 A(9,1,18) 95.5178 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.0581 -DE/DX = 0.0 ! ! A8 A(1,2,10) 121.1509 -DE/DX = 0.0 ! ! A9 A(6,2,10) 120.1649 -DE/DX = 0.0 ! ! A10 A(1,3,4) 115.3001 -DE/DX = 0.0 ! ! A11 A(1,3,7) 120.6517 -DE/DX = 0.0 ! ! A12 A(4,3,7) 124.0404 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2053 -DE/DX = 0.0 ! ! A14 A(3,4,8) 123.3327 -DE/DX = 0.0 ! ! A15 A(5,4,8) 121.4614 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4875 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9009 -DE/DX = 0.0 ! ! A19 A(2,6,5) 119.805 -DE/DX = 0.0 ! ! A20 A(2,6,11) 119.3373 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.4021 -DE/DX = 0.0 ! ! A22 A(3,7,15) 123.4457 -DE/DX = 0.0 ! ! A23 A(3,7,16) 123.517 -DE/DX = 0.0 ! ! A24 A(15,7,16) 113.0371 -DE/DX = 0.0 ! ! A25 A(4,8,13) 123.6749 -DE/DX = 0.0 ! ! A26 A(4,8,14) 123.4099 -DE/DX = 0.0 ! ! A27 A(13,8,14) 112.9113 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6177 -DE/DX = 0.0 ! ! A29 A(1,18,17) 119.2152 -DE/DX = 0.0001 ! ! D1 D(3,1,2,6) -29.3234 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 159.7342 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 167.0501 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -3.8924 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 65.9719 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -104.9706 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 30.6145 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -148.4081 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -165.1147 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) 15.8627 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -68.438 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 112.5394 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -51.4673 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 68.5697 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) -173.9836 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 0.2343 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -172.0535 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) 171.2695 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) -1.0184 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -4.1607 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) 176.1252 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 174.8245 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -4.8895 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -1.5444 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) 178.277 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.522 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) -0.6566 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6688 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1073 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) 156.0512 -DE/DX = 0.0 ! ! D31 D(8,4,5,12) -3.1727 -DE/DX = 0.0 ! ! D32 D(3,4,8,13) 0.0334 -DE/DX = 0.0 ! ! D33 D(3,4,8,14) 179.271 -DE/DX = 0.0 ! ! D34 D(5,4,8,13) -179.6633 -DE/DX = 0.0 ! ! D35 D(5,4,8,14) -0.4257 -DE/DX = 0.0 ! ! D36 D(4,5,6,2) 26.8901 -DE/DX = 0.0 ! ! D37 D(4,5,6,11) -160.9053 -DE/DX = 0.0 ! ! D38 D(12,5,6,2) -174.5933 -DE/DX = 0.0 ! ! D39 D(12,5,6,11) -2.3888 -DE/DX = 0.0 ! ! D40 D(19,17,18,1) 106.3607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682031 -1.551737 0.030792 2 6 0 0.104016 -1.611440 1.173868 3 6 0 -1.555586 -0.368883 -0.200463 4 6 0 -1.050894 0.913676 0.360206 5 6 0 0.195557 0.809279 1.147253 6 6 0 0.550805 -0.396024 1.736921 7 6 0 -2.717984 -0.495621 -0.854701 8 6 0 -1.669684 2.090354 0.181685 9 1 0 -0.881869 -2.443927 -0.565473 10 1 0 0.490016 -2.557124 1.541108 11 1 0 1.274096 -0.419171 2.554666 12 1 0 0.611125 1.744483 1.527426 13 1 0 -2.583175 2.206791 -0.381224 14 1 0 -1.310896 3.019557 0.597269 15 1 0 -3.071899 -1.430961 -1.264681 16 1 0 -3.400012 0.325881 -1.024737 17 16 0 1.412204 0.377389 -0.761685 18 8 0 0.668436 -0.826783 -1.164429 19 8 0 2.768067 0.482830 -0.320614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388545 0.000000 3 C 1.488530 2.487371 0.000000 4 C 2.514525 2.893453 1.487959 0.000000 5 C 2.755185 2.422595 2.504178 1.477830 0.000000 6 C 2.401340 1.412049 2.862006 2.485175 1.388043 7 C 2.458574 3.650182 1.339873 2.498261 3.768197 8 C 3.776646 4.222998 2.491365 1.341395 2.460203 9 H 1.091545 2.165713 2.211998 3.486968 3.831139 10 H 2.159989 1.085440 3.464962 3.976856 3.402131 11 H 3.388079 2.167301 3.949730 3.463771 2.157115 12 H 3.844116 3.412386 3.485190 2.194299 1.091712 13 H 4.232096 4.921198 2.778976 2.137698 3.465636 14 H 4.648989 4.876533 3.489667 2.135073 2.730790 15 H 2.721085 4.008183 2.135363 3.496004 4.638143 16 H 3.467998 4.567854 2.136359 2.789610 4.228396 17 S 2.955566 3.068088 3.111217 2.759183 2.304518 18 O 1.943675 2.530196 2.466815 2.882673 2.871270 19 O 4.020713 3.703595 4.408382 3.903025 2.979767 6 7 8 9 10 6 C 0.000000 7 C 4.172698 0.000000 8 C 3.678506 2.976625 0.000000 9 H 3.398158 2.692743 4.662467 0.000000 10 H 2.170804 4.503439 5.302017 2.516459 0.000000 11 H 1.091967 5.250365 4.538126 4.299196 2.492574 12 H 2.151580 4.666429 2.670718 4.914472 4.303334 13 H 4.591624 2.746887 1.079301 4.955559 5.986213 14 H 4.053508 4.055194 1.079286 5.602293 5.935781 15 H 4.817124 1.080833 4.056826 2.512214 4.672037 16 H 4.874100 1.081176 2.750064 3.771446 5.479744 17 S 2.753763 4.222470 3.649962 3.641578 3.842481 18 O 2.935511 3.416642 3.973476 2.318911 3.216496 19 O 3.149935 5.598159 4.746585 4.684858 4.230467 11 12 13 14 15 11 H 0.000000 12 H 2.485186 0.000000 13 H 5.513045 3.749696 0.000000 14 H 4.726355 2.487000 1.799092 0.000000 15 H 5.873568 5.607492 3.775260 5.135669 0.000000 16 H 5.934181 4.961369 2.149221 3.775076 1.803254 17 S 3.413467 2.784008 4.410727 4.030270 4.861102 18 O 3.790071 3.723006 4.515413 4.670724 3.790143 19 O 3.363449 3.107960 5.622411 4.890341 6.217642 16 17 18 19 16 H 0.000000 17 S 4.819675 0.000000 18 O 4.230888 1.471539 0.000000 19 O 6.210123 1.429695 2.614491 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 -0.679812 -1.554117 0.053236 2 6 0 0.121645 -1.598624 1.186260 3 6 0 -1.560001 -0.376496 -0.179567 4 6 0 -1.051776 0.913774 0.359815 5 6 0 0.205412 0.821896 1.131189 6 6 0 0.572209 -0.375634 1.729558 7 6 0 -2.730659 -0.513994 -0.816680 8 6 0 -1.676499 2.086556 0.176388 9 1 0 -0.884882 -2.453559 -0.530219 10 1 0 0.515419 -2.538975 1.558903 11 1 0 1.306450 -0.387442 2.537731 12 1 0 0.623168 1.762538 1.495205 13 1 0 -2.597795 2.193972 -0.375486 14 1 0 -1.315026 3.021432 0.576640 15 1 0 -3.087165 -1.454929 -1.211325 16 1 0 -3.417413 0.303549 -0.986778 17 16 0 1.397713 0.372025 -0.788925 18 8 0 0.652309 -0.838777 -1.168080 19 8 0 2.759030 0.486383 -0.367303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588782 0.9423196 0.8590583 ********************************************************************** 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 -1.10937 -1.07005 -1.01845 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85088 -0.77494 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58618 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52117 -0.51495 -0.49412 Alpha occ. eigenvalues -- -0.47358 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01497 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13077 0.13464 0.14823 Alpha virt. eigenvalues -- 0.16323 0.16931 0.18461 0.19319 0.20271 Alpha virt. eigenvalues -- 0.20748 0.20903 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22190 0.22622 0.23367 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996891 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 4.327555 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400756 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827413 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838102 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838670 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841806 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810121 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624205 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628757 Mulliken charges: 1 1 C 0.122925 2 C -0.353740 3 C -0.008111 4 C 0.099429 5 C -0.349682 6 C 0.003109 7 C -0.327555 8 C -0.400756 9 H 0.145128 10 H 0.172587 11 H 0.146575 12 H 0.171420 13 H 0.161898 14 H 0.161330 15 H 0.158194 16 H 0.160330 17 S 1.189879 18 O -0.624205 19 O -0.628757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268054 2 C -0.181152 3 C -0.008111 4 C 0.099429 5 C -0.178262 6 C 0.149684 7 C -0.009030 8 C -0.077528 17 S 1.189879 18 O -0.624205 19 O -0.628757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4745 Y= 0.3387 Z= 0.0830 Tot= 2.4989 N-N= 3.477683064343D+02 E-N=-6.237639227186D+02 KE=-3.449018424044D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|YRT13|20-Oct-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-0.6820308996,-1.5517372367,0.030791886 8|C,0.1040162523,-1.611439895,1.173868185|C,-1.555586259,-0.368882725, -0.2004632191|C,-1.0508935784,0.9136758539,0.3602061946|C,0.1955570332 ,0.8092786464,1.1472534451|C,0.5508045099,-0.3960243285,1.7369209874|C ,-2.7179839978,-0.4956214572,-0.8547014234|C,-1.6696836932,2.090353604 4,0.1816846673|H,-0.881868747,-2.4439267591,-0.5654732873|H,0.49001562 17,-2.5571244469,1.5411082343|H,1.2740961605,-0.4191706569,2.554665512 3|H,0.611124929,1.7444828723,1.5274255853|H,-2.583174625,2.206790841,- 0.3812242819|H,-1.3108956819,3.0195570037,0.5972688606|H,-3.0718987259 ,-1.4309612076,-1.2646807149|H,-3.4000117604,0.3258812338,-1.024736844 4|S,1.4122040688,0.3773893634,-0.7616846842|O,0.6684359183,-0.82678313 67,-1.1644294476|O,2.7680674747,0.4828304308,-0.3206136561||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=6.879e-009|RMSF=1.091e-005| Dipole=-0.9735015,0.1358589,0.021111|PG=C01 [X(C8H8O2S1)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 16:14:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneENDOTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6820308996,-1.5517372367,0.0307918868 C,0,0.1040162523,-1.611439895,1.173868185 C,0,-1.555586259,-0.368882725,-0.2004632191 C,0,-1.0508935784,0.9136758539,0.3602061946 C,0,0.1955570332,0.8092786464,1.1472534451 C,0,0.5508045099,-0.3960243285,1.7369209874 C,0,-2.7179839978,-0.4956214572,-0.8547014234 C,0,-1.6696836932,2.0903536044,0.1816846673 H,0,-0.881868747,-2.4439267591,-0.5654732873 H,0,0.4900156217,-2.5571244469,1.5411082343 H,0,1.2740961605,-0.4191706569,2.5546655123 H,0,0.611124929,1.7444828723,1.5274255853 H,0,-2.583174625,2.206790841,-0.3812242819 H,0,-1.3108956819,3.0195570037,0.5972688606 H,0,-3.0718987259,-1.4309612076,-1.2646807149 H,0,-3.4000117604,0.3258812338,-1.0247368444 S,0,1.4122040688,0.3773893634,-0.7616846842 O,0,0.6684359183,-0.8267831367,-1.1644294476 O,0,2.7680674747,0.4828304308,-0.3206136561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4885 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.9437 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.412 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6221 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.2106 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 97.4081 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 117.2071 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 90.9069 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 95.5178 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 118.0581 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 121.1509 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 115.3001 calculate D2E/DX2 analytically ! ! A11 A(1,3,7) 120.6517 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 124.0404 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2053 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 123.3327 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 121.4614 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2286 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.4875 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.9009 calculate D2E/DX2 analytically ! ! A19 A(2,6,5) 119.805 calculate D2E/DX2 analytically ! ! A20 A(2,6,11) 119.3373 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.4021 calculate D2E/DX2 analytically ! ! A22 A(3,7,15) 123.4457 calculate D2E/DX2 analytically ! ! A23 A(3,7,16) 123.517 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 113.0371 calculate D2E/DX2 analytically ! ! A25 A(4,8,13) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(4,8,14) 123.4099 calculate D2E/DX2 analytically ! ! A27 A(13,8,14) 112.9113 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6177 calculate D2E/DX2 analytically ! ! A29 A(1,18,17) 119.2152 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -29.3234 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 159.7342 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 167.0501 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -3.8924 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,6) 65.9719 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) -104.9706 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 30.6145 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,7) -148.4081 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -165.1147 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,7) 15.8627 calculate D2E/DX2 analytically ! ! D11 D(18,1,3,4) -68.438 calculate D2E/DX2 analytically ! ! D12 D(18,1,3,7) 112.5394 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) -51.4673 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,17) 68.5697 calculate D2E/DX2 analytically ! ! D15 D(9,1,18,17) -173.9836 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) 0.2343 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,11) -172.0535 calculate D2E/DX2 analytically ! ! D18 D(10,2,6,5) 171.2695 calculate D2E/DX2 analytically ! ! D19 D(10,2,6,11) -1.0184 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,5) -4.1607 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) 176.1252 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) 174.8245 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,8) -4.8895 calculate D2E/DX2 analytically ! ! D24 D(1,3,7,15) -1.5444 calculate D2E/DX2 analytically ! ! D25 D(1,3,7,16) 178.277 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,15) 179.522 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,16) -0.6566 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6688 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 177.1073 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) 156.0512 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,12) -3.1727 calculate D2E/DX2 analytically ! ! D32 D(3,4,8,13) 0.0334 calculate D2E/DX2 analytically ! ! D33 D(3,4,8,14) 179.271 calculate D2E/DX2 analytically ! ! D34 D(5,4,8,13) -179.6633 calculate D2E/DX2 analytically ! ! D35 D(5,4,8,14) -0.4257 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,2) 26.8901 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,11) -160.9053 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,2) -174.5933 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,11) -2.3888 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,1) 106.3607 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 -0.682031 -1.551737 0.030792 2 6 0 0.104016 -1.611440 1.173868 3 6 0 -1.555586 -0.368883 -0.200463 4 6 0 -1.050894 0.913676 0.360206 5 6 0 0.195557 0.809279 1.147253 6 6 0 0.550805 -0.396024 1.736921 7 6 0 -2.717984 -0.495621 -0.854701 8 6 0 -1.669684 2.090354 0.181685 9 1 0 -0.881869 -2.443927 -0.565473 10 1 0 0.490016 -2.557124 1.541108 11 1 0 1.274096 -0.419171 2.554666 12 1 0 0.611125 1.744483 1.527426 13 1 0 -2.583175 2.206791 -0.381224 14 1 0 -1.310896 3.019557 0.597269 15 1 0 -3.071899 -1.430961 -1.264681 16 1 0 -3.400012 0.325881 -1.024737 17 16 0 1.412204 0.377389 -0.761685 18 8 0 0.668436 -0.826783 -1.164429 19 8 0 2.768067 0.482830 -0.320614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388545 0.000000 3 C 1.488530 2.487371 0.000000 4 C 2.514525 2.893453 1.487959 0.000000 5 C 2.755185 2.422595 2.504178 1.477830 0.000000 6 C 2.401340 1.412049 2.862006 2.485175 1.388043 7 C 2.458574 3.650182 1.339873 2.498261 3.768197 8 C 3.776646 4.222998 2.491365 1.341395 2.460203 9 H 1.091545 2.165713 2.211998 3.486968 3.831139 10 H 2.159989 1.085440 3.464962 3.976856 3.402131 11 H 3.388079 2.167301 3.949730 3.463771 2.157115 12 H 3.844116 3.412386 3.485190 2.194299 1.091712 13 H 4.232096 4.921198 2.778976 2.137698 3.465636 14 H 4.648989 4.876533 3.489667 2.135073 2.730790 15 H 2.721085 4.008183 2.135363 3.496004 4.638143 16 H 3.467998 4.567854 2.136359 2.789610 4.228396 17 S 2.955566 3.068088 3.111217 2.759183 2.304518 18 O 1.943675 2.530196 2.466815 2.882673 2.871270 19 O 4.020713 3.703595 4.408382 3.903025 2.979767 6 7 8 9 10 6 C 0.000000 7 C 4.172698 0.000000 8 C 3.678506 2.976625 0.000000 9 H 3.398158 2.692743 4.662467 0.000000 10 H 2.170804 4.503439 5.302017 2.516459 0.000000 11 H 1.091967 5.250365 4.538126 4.299196 2.492574 12 H 2.151580 4.666429 2.670718 4.914472 4.303334 13 H 4.591624 2.746887 1.079301 4.955559 5.986213 14 H 4.053508 4.055194 1.079286 5.602293 5.935781 15 H 4.817124 1.080833 4.056826 2.512214 4.672037 16 H 4.874100 1.081176 2.750064 3.771446 5.479744 17 S 2.753763 4.222470 3.649962 3.641578 3.842481 18 O 2.935511 3.416642 3.973476 2.318911 3.216496 19 O 3.149935 5.598159 4.746585 4.684858 4.230467 11 12 13 14 15 11 H 0.000000 12 H 2.485186 0.000000 13 H 5.513045 3.749696 0.000000 14 H 4.726355 2.487000 1.799092 0.000000 15 H 5.873568 5.607492 3.775260 5.135669 0.000000 16 H 5.934181 4.961369 2.149221 3.775076 1.803254 17 S 3.413467 2.784008 4.410727 4.030270 4.861102 18 O 3.790071 3.723006 4.515413 4.670724 3.790143 19 O 3.363449 3.107960 5.622411 4.890341 6.217642 16 17 18 19 16 H 0.000000 17 S 4.819675 0.000000 18 O 4.230888 1.471539 0.000000 19 O 6.210123 1.429695 2.614491 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 -0.679812 -1.554117 0.053236 2 6 0 0.121645 -1.598624 1.186260 3 6 0 -1.560001 -0.376496 -0.179567 4 6 0 -1.051776 0.913774 0.359815 5 6 0 0.205412 0.821896 1.131189 6 6 0 0.572209 -0.375634 1.729558 7 6 0 -2.730659 -0.513994 -0.816680 8 6 0 -1.676499 2.086556 0.176388 9 1 0 -0.884882 -2.453559 -0.530219 10 1 0 0.515419 -2.538975 1.558903 11 1 0 1.306450 -0.387442 2.537731 12 1 0 0.623168 1.762538 1.495205 13 1 0 -2.597795 2.193972 -0.375486 14 1 0 -1.315026 3.021432 0.576640 15 1 0 -3.087165 -1.454929 -1.211325 16 1 0 -3.417413 0.303549 -0.986778 17 16 0 1.397713 0.372025 -0.788925 18 8 0 0.652309 -0.838777 -1.168080 19 8 0 2.759030 0.486383 -0.367303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588782 0.9423196 0.8590583 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 347.7683064343 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\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneENDOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063438017E-02 A.U. after 2 cycles NFock= 1 Conv=0.86D-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=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.75D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-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 105.64 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 -1.10937 -1.07005 -1.01845 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85088 -0.77494 -0.74984 -0.71957 Alpha occ. eigenvalues -- -0.63637 -0.61214 -0.60351 -0.58618 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52117 -0.51495 -0.49412 Alpha occ. eigenvalues -- -0.47358 -0.45720 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01501 0.01497 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13077 0.13464 0.14823 Alpha virt. eigenvalues -- 0.16323 0.16931 0.18461 0.19319 0.20271 Alpha virt. eigenvalues -- 0.20748 0.20903 0.21112 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22190 0.22622 0.23367 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353740 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349682 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996891 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 4.327554 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400756 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827413 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828580 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838102 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838670 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841806 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810121 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624205 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628757 Mulliken charges: 1 1 C 0.122925 2 C -0.353740 3 C -0.008111 4 C 0.099429 5 C -0.349682 6 C 0.003109 7 C -0.327554 8 C -0.400756 9 H 0.145128 10 H 0.172587 11 H 0.146575 12 H 0.171420 13 H 0.161898 14 H 0.161330 15 H 0.158194 16 H 0.160330 17 S 1.189879 18 O -0.624205 19 O -0.628757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268054 2 C -0.181152 3 C -0.008111 4 C 0.099429 5 C -0.178262 6 C 0.149684 7 C -0.009030 8 C -0.077528 17 S 1.189879 18 O -0.624205 19 O -0.628757 APT charges: 1 1 C 0.339120 2 C -0.744507 3 C -0.023590 4 C 0.219162 5 C -0.612380 6 C 0.309485 7 C -0.397877 8 C -0.519259 9 H 0.145184 10 H 0.217055 11 H 0.163271 12 H 0.185965 13 H 0.170380 14 H 0.218235 15 H 0.215832 16 H 0.166715 17 S 1.275740 18 O -0.566426 19 O -0.762132 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.484304 2 C -0.527453 3 C -0.023590 4 C 0.219162 5 C -0.426415 6 C 0.472756 7 C -0.015330 8 C -0.130644 17 S 1.275740 18 O -0.566426 19 O -0.762132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4745 Y= 0.3387 Z= 0.0830 Tot= 2.4989 N-N= 3.477683064343D+02 E-N=-6.237639227257D+02 KE=-3.449018424180D+01 Exact polarizability: 120.745 11.416 119.326 18.419 3.487 76.852 Approx polarizability: 95.254 15.582 98.098 20.906 3.371 65.975 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 --- -453.7844 -1.9765 -1.5443 -0.4833 0.1658 0.3063 Low frequencies --- 0.6614 57.3922 91.9181 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2468086 41.3729690 34.3992210 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 -- -453.7844 57.3922 91.9181 Red. masses -- 9.1982 3.7856 7.4139 Frc consts -- 1.1160 0.0073 0.0369 IR Inten -- 35.5567 0.1061 6.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 2 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 3 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 5 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 7 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 8 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 9 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 10 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 11 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 12 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 13 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 14 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 15 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 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 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.8335 175.9123 223.1077 Red. masses -- 6.3123 10.7363 5.6737 Frc consts -- 0.0791 0.1957 0.1664 IR Inten -- 4.2285 6.3373 16.4653 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 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 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 4 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 5 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 6 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 7 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 8 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 9 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 10 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 11 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 12 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 13 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 14 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 15 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 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 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.8241 307.3567 329.3084 Red. masses -- 4.4660 12.7298 2.6941 Frc consts -- 0.1804 0.7085 0.1721 IR Inten -- 0.1893 57.4560 7.4717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 2 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 3 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 4 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.07 -0.04 0.01 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 6 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 7 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 8 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 9 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 11 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 12 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 13 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 14 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 15 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.36 -0.03 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 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.2910 402.0710 429.1527 Red. masses -- 11.7689 2.5727 3.0360 Frc consts -- 0.8029 0.2450 0.3294 IR Inten -- 82.0762 0.1832 7.8958 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 2 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 3 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 4 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 5 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 6 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 7 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.01 0.02 -0.05 8 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 9 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 10 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 11 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 12 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 13 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 14 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 15 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 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 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9131 492.4515 550.2016 Red. masses -- 2.7992 3.6315 3.5568 Frc consts -- 0.3413 0.5189 0.6344 IR Inten -- 7.2983 3.6475 2.4919 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 2 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 8 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 9 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 11 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 12 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 13 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 14 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 -0.26 0.01 0.26 15 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 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 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2499 604.6163 721.5958 Red. masses -- 1.1493 1.4051 3.4754 Frc consts -- 0.2432 0.3026 1.0662 IR Inten -- 6.5213 4.0013 4.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 2 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 3 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 4 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 5 6 -0.04 0.00 0.06 0.02 0.06 0.00 -0.03 0.05 0.06 6 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 7 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 8 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 9 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 10 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 11 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 12 1 -0.12 0.00 0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 13 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 14 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 15 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 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 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7307 824.2787 840.9531 Red. masses -- 1.3373 5.2226 3.0399 Frc consts -- 0.4840 2.0907 1.2666 IR Inten -- 115.6710 0.1235 1.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 2 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 8 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 9 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 10 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 11 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.08 0.14 -0.16 12 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 13 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 14 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 15 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 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 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.4843 920.2489 945.9387 Red. masses -- 2.6203 1.4086 1.5571 Frc consts -- 1.1511 0.7028 0.8209 IR Inten -- 4.6619 4.4288 7.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 2 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 0.02 0.02 0.01 3 6 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 4 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 5 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 6 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 7 6 0.01 0.02 0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 8 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 0.02 0.01 0.02 9 1 0.04 0.12 -0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 10 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 0.05 0.09 0.17 11 1 -0.34 0.07 0.31 -0.27 0.01 0.27 0.03 0.10 0.02 12 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 -0.16 -0.01 0.05 13 1 0.02 0.04 -0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 14 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 15 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 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 0.11 0.18 0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0905 981.7997 988.0867 Red. masses -- 1.5577 1.6255 1.5647 Frc consts -- 0.8284 0.9232 0.9001 IR Inten -- 3.4842 13.4277 44.1306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 2 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 8 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 9 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 10 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 11 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 12 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.28 13 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 14 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 15 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 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 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0081 1039.1636 1137.3280 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1725 115.9003 13.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 3 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 4 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.08 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 8 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 9 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 12 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 13 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 14 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 15 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 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 -- 1146.7132 1160.5095 1182.5712 Red. masses -- 1.4852 11.1663 1.0783 Frc consts -- 1.1506 8.8604 0.8885 IR Inten -- 41.0036 200.8774 2.6799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 2 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 7 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 8 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 9 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 12 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 13 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 14 1 0.16 -0.13 0.07 -0.06 0.06 -0.05 0.05 -0.03 0.02 15 1 -0.20 0.07 -0.09 0.11 -0.04 0.04 0.01 -0.01 0.01 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 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5236 1305.5620 1328.9118 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3393 1.2953 IR Inten -- 0.3015 15.3339 17.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 -0.08 0.03 0.01 0.02 0.03 2 6 0.00 0.02 0.01 0.02 0.04 0.04 0.00 0.04 -0.01 3 6 0.03 -0.12 -0.02 0.01 0.06 0.01 0.04 -0.07 0.01 4 6 -0.08 -0.04 -0.05 0.02 0.04 0.02 0.07 0.01 0.04 5 6 0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 6 6 0.01 0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 7 6 0.00 0.04 0.01 0.00 -0.01 0.00 0.02 0.01 0.02 8 6 0.02 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 9 1 -0.43 0.35 -0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 10 1 -0.02 0.01 -0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 11 1 0.01 0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 12 1 0.47 -0.33 0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 13 1 0.00 -0.10 -0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 14 1 -0.11 0.09 -0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 15 1 0.14 -0.05 0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 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 -0.01 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 37 38 39 A A A Frequencies -- 1344.2663 1371.2801 1435.2722 Red. masses -- 1.3860 2.4113 4.2117 Frc consts -- 1.4756 2.6715 5.1118 IR Inten -- 5.1444 31.9669 6.5206 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 2 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 3 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 8 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 9 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 10 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 12 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 13 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 14 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 15 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 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 -- 1499.9449 1604.8484 1763.8552 Red. masses -- 10.2189 8.7243 9.9428 Frc consts -- 13.5457 13.2388 18.2257 IR Inten -- 258.7241 48.8360 7.7152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -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 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 8 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 9 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 10 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 11 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 12 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 13 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 14 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 15 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 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 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1940 2723.4131 2729.5713 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0617 4.7830 4.8046 IR Inten -- 7.0352 37.1192 41.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 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 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 8 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 9 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 10 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 11 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 12 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 13 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 14 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 15 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1367 2739.2823 2750.0985 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5307 34.8683 135.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 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 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 9 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 11 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 12 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 13 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 14 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 15 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.10 -0.03 -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 -- 2769.2470 2780.2947 2790.1332 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5296 217.4993 151.8403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 8 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 9 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 10 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 11 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 12 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 13 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 14 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 15 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 1157.717891915.211272100.83670 X 0.99861 -0.02361 0.04720 Y 0.02259 0.99950 0.02198 Z -0.04769 -0.02088 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) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55888 0.94232 0.85906 1 imaginary frequencies ignored. Zero-point vibrational energy 344900.9 (Joules/Mol) 82.43330 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.25 209.82 253.10 321.00 (Kelvin) 376.71 442.22 473.80 489.60 578.49 617.45 654.52 708.53 791.62 862.19 869.91 1038.21 1127.61 1185.95 1209.94 1242.36 1324.03 1360.99 1366.97 1412.59 1421.63 1476.19 1495.12 1636.36 1649.86 1669.71 1701.45 1790.59 1878.41 1912.01 1934.10 1972.96 2065.03 2158.08 2309.02 2537.79 2544.03 3918.38 3927.24 3936.69 3941.21 3956.77 3984.32 4000.22 4014.37 Zero-point correction= 0.131366 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095632 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.737 98.714 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.071 32.775 27.526 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.371 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.263 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.791 1.407 0.861 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 0.102933D-43 -43.987447 -101.284841 Total V=0 0.273220D+17 16.436513 37.846469 Vib (Bot) 0.155627D-57 -57.807914 -133.107641 Vib (Bot) 1 0.359917D+01 0.556202 1.280702 Vib (Bot) 2 0.223607D+01 0.349486 0.804722 Vib (Bot) 3 0.139206D+01 0.143659 0.330788 Vib (Bot) 4 0.114336D+01 0.058183 0.133971 Vib (Bot) 5 0.885422D+00 -0.052849 -0.121690 Vib (Bot) 6 0.741173D+00 -0.130080 -0.299521 Vib (Bot) 7 0.616164D+00 -0.210304 -0.484242 Vib (Bot) 8 0.567631D+00 -0.245934 -0.566283 Vib (Bot) 9 0.545565D+00 -0.263153 -0.605933 Vib (Bot) 10 0.442623D+00 -0.353966 -0.815037 Vib (Bot) 11 0.406275D+00 -0.391180 -0.900726 Vib (Bot) 12 0.375460D+00 -0.425436 -0.979603 Vib (Bot) 13 0.335974D+00 -0.473694 -1.090721 Vib (Bot) 14 0.285172D+00 -0.544893 -1.254662 Vib (Bot) 15 0.249370D+00 -0.603156 -1.388817 Vib (Bot) 16 0.245793D+00 -0.609431 -1.403266 Vib (V=0) 0.413091D+03 2.616046 6.023669 Vib (V=0) 1 0.413373D+01 0.616342 1.419180 Vib (V=0) 2 0.279129D+01 0.445806 1.026505 Vib (V=0) 3 0.197914D+01 0.296476 0.682660 Vib (V=0) 4 0.174791D+01 0.242518 0.558419 Vib (V=0) 5 0.151684D+01 0.180941 0.416632 Vib (V=0) 6 0.139406D+01 0.144280 0.332218 Vib (V=0) 7 0.129351D+01 0.111770 0.257359 Vib (V=0) 8 0.125644D+01 0.099143 0.228284 Vib (V=0) 9 0.124003D+01 0.093431 0.215134 Vib (V=0) 10 0.116777D+01 0.067357 0.155095 Vib (V=0) 11 0.114425D+01 0.058521 0.134750 Vib (V=0) 12 0.112528D+01 0.051259 0.118029 Vib (V=0) 13 0.110239D+01 0.042337 0.097484 Vib (V=0) 14 0.107561D+01 0.031654 0.072885 Vib (V=0) 15 0.105874D+01 0.024787 0.057075 Vib (V=0) 16 0.105715D+01 0.024136 0.055575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772596D+06 5.887952 13.557511 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019432 0.000006155 -0.000024886 2 6 -0.000003268 0.000009068 0.000013945 3 6 -0.000002213 -0.000005103 0.000002950 4 6 -0.000014201 0.000006306 -0.000003052 5 6 0.000016336 0.000023560 -0.000013152 6 6 -0.000001420 -0.000036417 0.000020179 7 6 -0.000001438 -0.000000189 0.000003982 8 6 -0.000000473 -0.000003216 0.000002065 9 1 0.000003418 0.000001745 -0.000000795 10 1 -0.000002143 -0.000000695 0.000001065 11 1 -0.000001807 0.000000369 0.000001843 12 1 -0.000005069 0.000007178 0.000011859 13 1 -0.000000026 -0.000000085 -0.000000364 14 1 -0.000000041 0.000000215 0.000000276 15 1 -0.000000002 -0.000000043 -0.000000044 16 1 0.000000101 -0.000000006 0.000000006 17 16 0.000009817 0.000005767 -0.000034930 18 8 -0.000020683 -0.000013662 0.000009053 19 8 0.000003679 -0.000000947 0.000010000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036417 RMS 0.000010908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064818 RMS 0.000011914 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 --- -0.06423 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07781 0.07989 0.08516 0.08589 Eigenvalues --- 0.09256 0.10118 0.10408 0.10655 0.10774 Eigenvalues --- 0.10869 0.14122 0.14727 0.14870 0.16122 Eigenvalues --- 0.18475 0.22922 0.25904 0.26380 0.26833 Eigenvalues --- 0.26938 0.27186 0.27653 0.27936 0.28115 Eigenvalues --- 0.28722 0.36841 0.37732 0.39068 0.45012 Eigenvalues --- 0.49935 0.53984 0.61825 0.75672 0.76881 Eigenvalues --- 0.83860 Eigenvectors required to have negative eigenvalues: R4 R18 D36 D28 D37 1 -0.77744 0.21986 0.18897 -0.18253 0.16065 R5 R11 D1 R1 D7 1 -0.15877 0.15194 -0.14972 0.14623 0.14247 Angle between quadratic step and forces= 77.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033484 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62397 0.00001 0.00000 -0.00004 -0.00004 2.62393 R2 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R3 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R4 3.67301 0.00000 0.00000 0.00004 0.00004 3.67305 R5 2.66839 -0.00001 0.00000 0.00004 0.00004 2.66843 R6 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R7 2.81183 0.00001 0.00000 0.00001 0.00001 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79269 0.00002 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62302 0.00003 0.00000 -0.00002 -0.00002 2.62300 R12 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78080 0.00000 0.00000 -0.00007 -0.00007 2.78073 R19 2.70173 0.00001 0.00000 -0.00002 -0.00002 2.70171 A1 2.08780 -0.00001 0.00000 -0.00010 -0.00010 2.08770 A2 2.11552 0.00000 0.00000 0.00004 0.00004 2.11557 A3 1.70009 0.00003 0.00000 0.00016 0.00016 1.70025 A4 2.04565 0.00001 0.00000 0.00004 0.00004 2.04569 A5 1.58662 0.00001 0.00000 0.00010 0.00010 1.58672 A6 1.66710 -0.00003 0.00000 -0.00020 -0.00020 1.66690 A7 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 A8 2.11448 -0.00001 0.00000 0.00000 0.00000 2.11449 A9 2.09727 -0.00001 0.00000 -0.00002 -0.00002 2.09725 A10 2.01237 0.00001 0.00000 0.00001 0.00001 2.01237 A11 2.10577 0.00000 0.00000 0.00000 0.00000 2.10577 A12 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A14 2.15256 0.00000 0.00000 -0.00002 -0.00002 2.15254 A15 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A16 2.09838 -0.00001 0.00000 -0.00001 -0.00001 2.09838 A17 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09266 0.00001 0.00000 0.00002 0.00002 2.09269 A19 2.09099 0.00000 0.00000 0.00002 0.00002 2.09101 A20 2.08283 0.00000 0.00000 -0.00002 -0.00002 2.08281 A21 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24480 0.00000 0.00000 0.00006 0.00006 2.24486 A29 2.08070 0.00006 0.00000 0.00007 0.00007 2.08077 D1 -0.51179 -0.00001 0.00000 -0.00010 -0.00010 -0.51189 D2 2.78789 -0.00001 0.00000 -0.00011 -0.00011 2.78777 D3 2.91557 0.00001 0.00000 -0.00004 -0.00004 2.91553 D4 -0.06793 0.00000 0.00000 -0.00005 -0.00005 -0.06798 D5 1.15143 0.00002 0.00000 0.00008 0.00008 1.15151 D6 -1.83208 0.00001 0.00000 0.00007 0.00007 -1.83201 D7 0.53432 0.00001 0.00000 0.00037 0.00037 0.53469 D8 -2.59021 0.00001 0.00000 0.00054 0.00054 -2.58967 D9 -2.88180 -0.00001 0.00000 0.00031 0.00031 -2.88149 D10 0.27686 0.00000 0.00000 0.00049 0.00049 0.27734 D11 -1.19447 -0.00003 0.00000 0.00014 0.00014 -1.19432 D12 1.96418 -0.00003 0.00000 0.00032 0.00032 1.96450 D13 -0.89827 0.00000 0.00000 0.00014 0.00014 -0.89814 D14 1.19677 -0.00001 0.00000 0.00007 0.00007 1.19683 D15 -3.03659 0.00000 0.00000 0.00010 0.00010 -3.03648 D16 0.00409 0.00000 0.00000 -0.00003 -0.00003 0.00406 D17 -3.00290 0.00000 0.00000 -0.00006 -0.00006 -3.00296 D18 2.98922 0.00001 0.00000 -0.00002 -0.00002 2.98920 D19 -0.01777 0.00000 0.00000 -0.00004 -0.00004 -0.01782 D20 -0.07262 -0.00001 0.00000 -0.00047 -0.00047 -0.07309 D21 3.07396 0.00000 0.00000 -0.00040 -0.00040 3.07357 D22 3.05126 -0.00001 0.00000 -0.00065 -0.00065 3.05061 D23 -0.08534 -0.00001 0.00000 -0.00058 -0.00058 -0.08592 D24 -0.02695 0.00000 0.00000 -0.00014 -0.00014 -0.02709 D25 3.11152 0.00000 0.00000 -0.00014 -0.00014 3.11138 D26 3.13325 0.00000 0.00000 0.00006 0.00006 3.13331 D27 -0.01146 0.00000 0.00000 0.00006 0.00006 -0.01140 D28 -0.41310 0.00000 0.00000 0.00035 0.00035 -0.41275 D29 3.09111 0.00001 0.00000 0.00030 0.00030 3.09140 D30 2.72361 -0.00001 0.00000 0.00028 0.00028 2.72388 D31 -0.05537 0.00000 0.00000 0.00022 0.00022 -0.05515 D32 0.00058 0.00000 0.00000 -0.00007 -0.00007 0.00051 D33 3.12887 0.00000 0.00000 -0.00005 -0.00005 3.12882 D34 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D35 -0.00743 0.00000 0.00000 0.00003 0.00003 -0.00740 D36 0.46932 0.00000 0.00000 -0.00009 -0.00009 0.46924 D37 -2.80833 0.00001 0.00000 -0.00006 -0.00006 -2.80839 D38 -3.04723 -0.00001 0.00000 -0.00003 -0.00003 -3.04726 D39 -0.04169 0.00000 0.00000 -0.00001 -0.00001 -0.04170 D40 1.85634 -0.00002 0.00000 -0.00047 -0.00047 1.85587 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001244 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.960547D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9437 -DE/DX = 0.0 ! ! R5 R(2,6) 1.412 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0854 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,11) 1.092 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0808 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6221 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.2106 -DE/DX = 0.0 ! ! A3 A(2,1,18) 97.4081 -DE/DX = 0.0 ! ! A4 A(3,1,9) 117.2071 -DE/DX = 0.0 ! ! A5 A(3,1,18) 90.9069 -DE/DX = 0.0 ! ! A6 A(9,1,18) 95.5178 -DE/DX = 0.0 ! ! A7 A(1,2,6) 118.0581 -DE/DX = 0.0 ! ! A8 A(1,2,10) 121.1509 -DE/DX = 0.0 ! ! A9 A(6,2,10) 120.1649 -DE/DX = 0.0 ! ! A10 A(1,3,4) 115.3001 -DE/DX = 0.0 ! ! A11 A(1,3,7) 120.6517 -DE/DX = 0.0 ! ! A12 A(4,3,7) 124.0404 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2053 -DE/DX = 0.0 ! ! A14 A(3,4,8) 123.3327 -DE/DX = 0.0 ! ! A15 A(5,4,8) 121.4614 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.4875 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.9009 -DE/DX = 0.0 ! ! A19 A(2,6,5) 119.805 -DE/DX = 0.0 ! ! A20 A(2,6,11) 119.3373 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.4021 -DE/DX = 0.0 ! ! A22 A(3,7,15) 123.4457 -DE/DX = 0.0 ! ! A23 A(3,7,16) 123.517 -DE/DX = 0.0 ! ! A24 A(15,7,16) 113.0371 -DE/DX = 0.0 ! ! A25 A(4,8,13) 123.6749 -DE/DX = 0.0 ! ! A26 A(4,8,14) 123.4099 -DE/DX = 0.0 ! ! A27 A(13,8,14) 112.9113 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6177 -DE/DX = 0.0 ! ! A29 A(1,18,17) 119.2152 -DE/DX = 0.0001 ! ! D1 D(3,1,2,6) -29.3234 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 159.7342 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 167.0501 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -3.8924 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 65.9719 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -104.9706 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 30.6145 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -148.4081 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -165.1147 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) 15.8627 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -68.438 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 112.5394 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -51.4673 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 68.5697 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) -173.9836 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 0.2343 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -172.0535 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) 171.2695 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) -1.0184 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -4.1607 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) 176.1252 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 174.8245 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -4.8895 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -1.5444 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) 178.277 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.522 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) -0.6566 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6688 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 177.1073 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) 156.0512 -DE/DX = 0.0 ! ! D31 D(8,4,5,12) -3.1727 -DE/DX = 0.0 ! ! D32 D(3,4,8,13) 0.0334 -DE/DX = 0.0 ! ! D33 D(3,4,8,14) 179.271 -DE/DX = 0.0 ! ! D34 D(5,4,8,13) -179.6633 -DE/DX = 0.0 ! ! D35 D(5,4,8,14) -0.4257 -DE/DX = 0.0 ! ! D36 D(4,5,6,2) 26.8901 -DE/DX = 0.0 ! ! D37 D(4,5,6,11) -160.9053 -DE/DX = 0.0 ! ! D38 D(12,5,6,2) -174.5933 -DE/DX = 0.0 ! ! D39 D(12,5,6,11) -2.3888 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 16:14:49 2017.