Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11200. 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\cisbutadieneEXOTS.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 -1.02517 -1.35646 -0.52266 C -0.50554 -2.04512 0.55218 C -1.43321 0.06425 -0.38144 C -0.73884 0.82722 0.68939 C 0.25224 0.06235 1.47737 C 0.15719 -1.30688 1.57351 C -2.38111 0.58426 -1.17416 C -0.99444 2.11615 0.96043 H -1.35045 -1.87711 -1.42466 H -0.4599 -3.12937 0.55912 H 0.68607 -1.85182 2.35587 H 0.83912 0.63342 2.19838 H -1.7193 2.70861 0.42206 H -0.48841 2.67144 1.73652 H -2.87638 0.02559 -1.95528 H -2.72707 1.60586 -1.0998 S 1.62171 0.04812 -0.447 O 0.76017 -0.81296 -1.24181 O 2.01011 1.40907 -0.59419 Add virtual bond connecting atoms O18 and C1 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3782 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4849 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4238 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0852 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4869 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3406 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4792 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3417 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3759 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4545 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4229 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4981 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.2434 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 94.5683 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 116.953 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 91.117 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 95.6555 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 118.4126 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 121.3361 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 119.5941 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 115.538 calculate D2E/DX2 analytically ! ! A11 A(1,3,7) 120.609 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 123.8475 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.5428 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 123.3301 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 121.1148 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.3644 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2173 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.7877 calculate D2E/DX2 analytically ! ! A19 A(2,6,5) 119.8683 calculate D2E/DX2 analytically ! ! A20 A(2,6,11) 118.7737 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.9316 calculate D2E/DX2 analytically ! ! A22 A(3,7,15) 123.4346 calculate D2E/DX2 analytically ! ! A23 A(3,7,16) 123.5109 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 113.0543 calculate D2E/DX2 analytically ! ! A25 A(4,8,13) 123.6551 calculate D2E/DX2 analytically ! ! A26 A(4,8,14) 123.3512 calculate D2E/DX2 analytically ! ! A27 A(13,8,14) 112.9917 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.1752 calculate D2E/DX2 analytically ! ! A29 A(1,18,17) 119.5486 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -26.56 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 162.771 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 166.8854 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -3.7837 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,6) 67.4402 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) -103.2289 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 25.7774 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,7) -153.4019 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -167.1091 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,7) 13.7116 calculate D2E/DX2 analytically ! ! D11 D(18,1,3,4) -70.1886 calculate D2E/DX2 analytically ! ! D12 D(18,1,3,7) 110.6321 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) -63.0539 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,17) 57.662 calculate D2E/DX2 analytically ! ! D15 D(9,1,18,17) 174.8875 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) 0.7132 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,11) -171.864 calculate D2E/DX2 analytically ! ! D18 D(10,2,6,5) 171.5491 calculate D2E/DX2 analytically ! ! D19 D(10,2,6,11) -1.0281 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,5) -0.6654 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) -179.3978 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) 178.4841 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,8) -0.2483 calculate D2E/DX2 analytically ! ! D24 D(1,3,7,15) -1.3555 calculate D2E/DX2 analytically ! ! D25 D(1,3,7,16) 178.8063 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,15) 179.5362 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,16) -0.3021 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -24.1186 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.1201 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) 154.6442 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,12) -7.117 calculate D2E/DX2 analytically ! ! D32 D(3,4,8,13) -0.3786 calculate D2E/DX2 analytically ! ! D33 D(3,4,8,14) -179.8351 calculate D2E/DX2 analytically ! ! D34 D(5,4,8,13) -179.0426 calculate D2E/DX2 analytically ! ! D35 D(5,4,8,14) 1.5009 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,2) 25.0933 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,11) -162.4927 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,2) -173.9839 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,11) -1.5699 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,1) -108.9782 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 -1.025168 -1.356460 -0.522659 2 6 0 -0.505538 -2.045122 0.552182 3 6 0 -1.433212 0.064250 -0.381436 4 6 0 -0.738844 0.827216 0.689392 5 6 0 0.252237 0.062354 1.477371 6 6 0 0.157187 -1.306884 1.573512 7 6 0 -2.381114 0.584259 -1.174158 8 6 0 -0.994437 2.116152 0.960430 9 1 0 -1.350454 -1.877110 -1.424656 10 1 0 -0.459895 -3.129370 0.559121 11 1 0 0.686074 -1.851821 2.355866 12 1 0 0.839122 0.633422 2.198379 13 1 0 -1.719297 2.708614 0.422063 14 1 0 -0.488412 2.671440 1.736522 15 1 0 -2.876376 0.025593 -1.955281 16 1 0 -2.727068 1.605862 -1.099803 17 16 0 1.621714 0.048119 -0.447000 18 8 0 0.760168 -0.812956 -1.241809 19 8 0 2.010108 1.409066 -0.594193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378243 0.000000 3 C 1.484877 2.486297 0.000000 4 C 2.513860 2.885062 1.486922 0.000000 5 C 2.764944 2.423149 2.509164 1.479245 0.000000 6 C 2.407146 1.423838 2.869007 2.477685 1.375896 7 C 2.455490 3.662196 1.340648 2.495776 3.773265 8 C 3.776179 4.209738 2.490669 1.341695 2.457542 9 H 1.091094 2.156386 2.205456 3.486638 3.840820 10 H 2.152438 1.085230 3.468602 3.968546 3.396677 11 H 3.385209 2.170387 3.956706 3.461902 2.150357 12 H 3.852175 3.419455 3.484667 2.191934 1.091057 13 H 4.230738 4.907968 2.778510 2.138320 3.464580 14 H 4.649299 4.863015 3.489389 2.135500 2.724527 15 H 2.718354 4.024438 2.135698 3.493700 4.644639 16 H 3.464810 4.581914 2.136980 2.785775 4.230898 17 S 2.997424 3.147257 3.055672 2.733242 2.361964 18 O 1.999999 2.517667 2.514090 2.943932 2.901396 19 O 4.106842 4.424259 3.702735 3.089155 3.032346 6 7 8 9 10 6 C 0.000000 7 C 4.191549 0.000000 8 C 3.663234 2.970864 0.000000 9 H 3.403990 2.680177 4.664925 0.000000 10 H 2.175140 4.526188 5.287938 2.509307 0.000000 11 H 1.090301 5.272874 4.529478 4.294232 2.484687 12 H 2.149484 4.663297 2.663258 4.921727 4.305022 13 H 4.579438 2.738395 1.079941 4.957346 5.973854 14 H 4.033662 4.051013 1.080150 5.605842 5.919162 15 H 4.840494 1.080530 4.051358 2.496053 4.702700 16 H 4.893836 1.081150 2.739884 3.759214 5.505863 17 S 2.839602 4.103515 3.619650 3.673704 3.929607 18 O 2.921230 3.438668 4.063025 2.370777 3.177684 19 O 3.938102 4.505496 3.456026 4.773049 5.294190 11 12 13 14 15 11 H 0.000000 12 H 2.494927 0.000000 13 H 5.506630 3.742623 0.000000 14 H 4.714117 2.475717 1.801184 0.000000 15 H 5.899298 5.606003 3.766855 5.131500 0.000000 16 H 5.962110 4.953923 2.132543 3.767197 1.803160 17 S 3.513012 2.820117 4.358424 4.012756 4.744284 18 O 3.745397 3.732712 4.617106 4.750834 3.799560 19 O 4.592309 3.125906 4.077997 3.642585 5.257783 16 17 18 19 16 H 0.000000 17 S 4.665257 0.000000 18 O 4.246370 1.454453 0.000000 19 O 4.768145 1.422917 2.630425 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 1.025168 1.356460 -0.522659 2 6 0 0.505538 2.045122 0.552182 3 6 0 1.433212 -0.064250 -0.381436 4 6 0 0.738844 -0.827216 0.689392 5 6 0 -0.252237 -0.062354 1.477371 6 6 0 -0.157187 1.306884 1.573512 7 6 0 2.381114 -0.584259 -1.174158 8 6 0 0.994437 -2.116152 0.960430 9 1 0 1.350454 1.877110 -1.424656 10 1 0 0.459895 3.129370 0.559121 11 1 0 -0.686074 1.851821 2.355866 12 1 0 -0.839122 -0.633422 2.198379 13 1 0 1.719297 -2.708614 0.422063 14 1 0 0.488412 -2.671440 1.736522 15 1 0 2.876376 -0.025593 -1.955281 16 1 0 2.727068 -1.605862 -1.099803 17 16 0 -1.621714 -0.048119 -0.447000 18 8 0 -0.760168 0.812956 -1.241809 19 8 0 -2.010108 -1.409066 -0.594193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965165 1.0889982 0.9282693 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9253332980 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) = 0.865284161273E-02 A.U. after 20 cycles NFock= 19 Conv=0.45D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.19D-04 Max=4.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=9.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.19D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.26D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.61D-07 Max=6.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.44D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.46D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=4.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17109 -1.10751 -1.07717 -1.01455 -0.99073 Alpha occ. eigenvalues -- -0.90056 -0.84600 -0.77076 -0.74404 -0.71724 Alpha occ. eigenvalues -- -0.63284 -0.60676 -0.59888 -0.58381 -0.54402 Alpha occ. eigenvalues -- -0.53861 -0.52636 -0.52107 -0.50994 -0.49035 Alpha occ. eigenvalues -- -0.47252 -0.45324 -0.44151 -0.43325 -0.42673 Alpha occ. eigenvalues -- -0.40221 -0.37240 -0.34743 -0.31064 Alpha virt. eigenvalues -- -0.03140 -0.01269 0.02342 0.02896 0.04370 Alpha virt. eigenvalues -- 0.08616 0.10483 0.13576 0.13846 0.15224 Alpha virt. eigenvalues -- 0.16558 0.17690 0.18993 0.19652 0.20765 Alpha virt. eigenvalues -- 0.21176 0.21279 0.21551 0.21941 0.22350 Alpha virt. eigenvalues -- 0.22708 0.22735 0.23801 0.28446 0.29396 Alpha virt. eigenvalues -- 0.29901 0.30656 0.33532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.920829 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.312419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.005300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.941451 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.316540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.023508 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 4.327832 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.351930 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854940 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836027 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861953 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833544 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 0.840629 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839349 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842766 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839801 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.832865 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.609857 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 6.608459 Mulliken charges: 1 1 C 0.079171 2 C -0.312419 3 C -0.005300 4 C 0.058549 5 C -0.316540 6 C -0.023508 7 C -0.327832 8 C -0.351930 9 H 0.145060 10 H 0.163973 11 H 0.138047 12 H 0.166456 13 H 0.159371 14 H 0.160651 15 H 0.157234 16 H 0.160199 17 S 1.167135 18 O -0.609857 19 O -0.608459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224231 2 C -0.148446 3 C -0.005300 4 C 0.058549 5 C -0.150085 6 C 0.114539 7 C -0.010400 8 C -0.031907 17 S 1.167135 18 O -0.609857 19 O -0.608459 APT charges: 1 1 C 0.079171 2 C -0.312419 3 C -0.005300 4 C 0.058549 5 C -0.316540 6 C -0.023508 7 C -0.327832 8 C -0.351930 9 H 0.145060 10 H 0.163973 11 H 0.138047 12 H 0.166456 13 H 0.159371 14 H 0.160651 15 H 0.157234 16 H 0.160199 17 S 1.167135 18 O -0.609857 19 O -0.608459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.224231 2 C -0.148446 3 C -0.005300 4 C 0.058549 5 C -0.150085 6 C 0.114539 7 C -0.010400 8 C -0.031907 17 S 1.167135 18 O -0.609857 19 O -0.608459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6055 Y= 0.9534 Z= 1.5484 Tot= 1.9165 N-N= 3.489253332980D+02 E-N=-6.261851564768D+02 KE=-3.454380181022D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.574 17.904 121.668 -22.372 -4.884 71.875 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 -0.006762102 -0.002018614 0.002721477 2 6 0.000029160 -0.000070074 0.000054942 3 6 0.000014633 -0.000014938 0.000023985 4 6 -0.000002001 0.000033842 -0.000029983 5 6 -0.003388714 -0.000035926 0.004742039 6 6 -0.000005885 0.000003645 0.000009505 7 6 -0.000010051 0.000036558 -0.000014025 8 6 -0.000010179 -0.000003449 -0.000028676 9 1 -0.000000037 0.000010138 -0.000063165 10 1 0.000005045 0.000022127 0.000011781 11 1 0.000003826 -0.000001550 -0.000009403 12 1 0.000021069 0.000043128 0.000039496 13 1 -0.000006481 -0.000007391 0.000004287 14 1 0.000002776 0.000002373 0.000018824 15 1 -0.000005906 -0.000005703 -0.000002036 16 1 0.000003260 -0.000005398 0.000001482 17 16 0.003363151 0.000040889 -0.004799447 18 8 0.006751188 0.002043154 -0.002691236 19 8 -0.000002753 -0.000072810 0.000010153 ------------------------------------------------------------------- Cartesian Forces: Max 0.006762102 RMS 0.001789595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015908551 RMS 0.002708479 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 --- -0.03267 0.00184 0.00780 0.01059 0.01200 Eigenvalues --- 0.01686 0.01825 0.01932 0.01985 0.02080 Eigenvalues --- 0.02384 0.02891 0.03891 0.04262 0.04465 Eigenvalues --- 0.04573 0.06907 0.07902 0.08318 0.08536 Eigenvalues --- 0.08598 0.10165 0.10423 0.10675 0.10794 Eigenvalues --- 0.10899 0.13816 0.14794 0.14842 0.15821 Eigenvalues --- 0.18048 0.20209 0.26006 0.26400 0.26843 Eigenvalues --- 0.26904 0.27293 0.27930 0.27994 0.28059 Eigenvalues --- 0.30762 0.36820 0.37346 0.39274 0.45639 Eigenvalues --- 0.50325 0.56770 0.61948 0.75185 0.75958 Eigenvalues --- 0.78457 Eigenvectors required to have negative eigenvalues: R4 D28 D36 D1 D37 1 0.77598 0.20962 -0.20528 0.18664 -0.18079 D30 D7 D2 R18 D8 1 0.16810 -0.16672 0.15650 -0.15465 -0.13391 RFO step: Lambda0=3.399839848D-03 Lambda=-1.33847456D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03814807 RMS(Int)= 0.00132595 Iteration 2 RMS(Cart)= 0.00149649 RMS(Int)= 0.00039195 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00039194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60450 0.00104 0.00000 0.03021 0.03019 2.63469 R2 2.80601 0.00059 0.00000 0.00690 0.00690 2.81291 R3 2.06187 0.00005 0.00000 0.00065 0.00065 2.06251 R4 3.77945 0.01226 0.00000 -0.20429 -0.20429 3.57516 R5 2.69066 0.00077 0.00000 -0.02940 -0.02938 2.66128 R6 2.05079 -0.00002 0.00000 -0.00164 -0.00164 2.04914 R7 2.80988 0.00108 0.00000 0.00003 0.00001 2.80989 R8 2.53346 0.00003 0.00000 -0.00144 -0.00144 2.53202 R9 2.79537 0.00042 0.00000 0.00061 0.00060 2.79597 R10 2.53544 -0.00001 0.00000 -0.00083 -0.00083 2.53461 R11 2.60007 -0.00016 0.00000 0.02331 0.02334 2.62340 R12 2.06180 0.00006 0.00000 -0.00134 -0.00134 2.06046 R13 2.06037 0.00000 0.00000 0.00038 0.00038 2.06075 R14 2.04191 0.00001 0.00000 0.00019 0.00019 2.04210 R15 2.04308 -0.00001 0.00000 0.00094 0.00094 2.04401 R16 2.04079 0.00000 0.00000 -0.00077 -0.00077 2.04002 R17 2.04119 0.00002 0.00000 -0.00030 -0.00030 2.04089 R18 2.74852 -0.00065 0.00000 0.03425 0.03425 2.78277 R19 2.68892 -0.00007 0.00000 0.00722 0.00722 2.69614 A1 2.10309 -0.00221 0.00000 -0.02118 -0.02314 2.07995 A2 2.11610 0.00067 0.00000 -0.00297 -0.00361 2.11249 A3 1.65053 0.00417 0.00000 0.02778 0.02840 1.67893 A4 2.04122 0.00109 0.00000 0.00672 0.00586 2.04708 A5 1.59029 0.00339 0.00000 0.05229 0.05277 1.64306 A6 1.66950 -0.00571 0.00000 -0.00371 -0.00394 1.66556 A7 2.06669 0.00149 0.00000 -0.00907 -0.00987 2.05682 A8 2.11771 -0.00093 0.00000 -0.00819 -0.00780 2.10991 A9 2.08731 -0.00033 0.00000 0.01596 0.01633 2.10364 A10 2.01652 0.00085 0.00000 -0.00682 -0.00753 2.00899 A11 2.10502 -0.00038 0.00000 0.00142 0.00177 2.10680 A12 2.16155 -0.00049 0.00000 0.00545 0.00580 2.16734 A13 2.01660 0.00058 0.00000 -0.00684 -0.00756 2.00904 A14 2.15252 -0.00031 0.00000 0.00077 0.00112 2.15364 A15 2.11385 -0.00029 0.00000 0.00618 0.00653 2.12038 A16 2.10075 -0.00072 0.00000 -0.01606 -0.01762 2.08313 A17 2.02837 0.00039 0.00000 0.00088 0.00027 2.02865 A18 2.10814 0.00050 0.00000 -0.00631 -0.00683 2.10132 A19 2.09210 0.00025 0.00000 -0.00327 -0.00401 2.08809 A20 2.07299 -0.00011 0.00000 0.01165 0.01202 2.08501 A21 2.11065 0.00000 0.00000 -0.00860 -0.00823 2.10242 A22 2.15434 0.00000 0.00000 0.00155 0.00155 2.15589 A23 2.15567 0.00000 0.00000 -0.00200 -0.00200 2.15367 A24 1.97317 0.00000 0.00000 0.00045 0.00045 1.97362 A25 2.15819 0.00000 0.00000 0.00070 0.00070 2.15889 A26 2.15289 0.00000 0.00000 -0.00111 -0.00111 2.15178 A27 1.97208 0.00001 0.00000 0.00040 0.00040 1.97248 A28 2.30689 0.00003 0.00000 -0.02876 -0.02876 2.27813 A29 2.08652 0.01591 0.00000 0.01841 0.01841 2.10493 D1 -0.46356 -0.00014 0.00000 -0.09043 -0.09005 -0.55361 D2 2.84089 -0.00171 0.00000 -0.08281 -0.08246 2.75843 D3 2.91270 0.00200 0.00000 -0.00290 -0.00311 2.90959 D4 -0.06604 0.00044 0.00000 0.00471 0.00448 -0.06156 D5 1.17705 0.00602 0.00000 -0.01542 -0.01559 1.16147 D6 -1.80168 0.00446 0.00000 -0.00781 -0.00800 -1.80969 D7 0.44990 0.00020 0.00000 0.07937 0.07891 0.52881 D8 -2.67737 0.00129 0.00000 0.07616 0.07578 -2.60159 D9 -2.91660 -0.00189 0.00000 -0.00559 -0.00586 -2.92246 D10 0.23931 -0.00080 0.00000 -0.00879 -0.00899 0.23032 D11 -1.22502 -0.00648 0.00000 0.01769 0.01796 -1.20707 D12 1.93089 -0.00539 0.00000 0.01449 0.01482 1.94572 D13 -1.10050 0.00021 0.00000 -0.03409 -0.03449 -1.13499 D14 1.00639 -0.00136 0.00000 -0.04797 -0.04763 0.95877 D15 3.05236 -0.00027 0.00000 -0.03512 -0.03506 3.01730 D16 0.01245 0.00079 0.00000 0.01509 0.01511 0.02756 D17 -2.99959 -0.00039 0.00000 0.01760 0.01766 -2.98193 D18 2.99410 0.00226 0.00000 0.00535 0.00526 2.99936 D19 -0.01794 0.00108 0.00000 0.00786 0.00781 -0.01014 D20 -0.01161 -0.00115 0.00000 0.00205 0.00198 -0.00964 D21 -3.13108 -0.00007 0.00000 -0.00340 -0.00337 -3.13445 D22 3.11513 -0.00228 0.00000 0.00533 0.00519 3.12032 D23 -0.00433 -0.00119 0.00000 -0.00012 -0.00015 -0.00449 D24 -0.02366 -0.00058 0.00000 0.00291 0.00288 -0.02078 D25 3.12076 -0.00059 0.00000 0.00163 0.00160 3.12236 D26 3.13350 0.00059 0.00000 -0.00046 -0.00043 3.13307 D27 -0.00527 0.00059 0.00000 -0.00175 -0.00172 -0.00699 D28 -0.42095 0.00135 0.00000 -0.07538 -0.07521 -0.49616 D29 3.03897 0.00067 0.00000 -0.00211 -0.00201 3.03696 D30 2.69905 0.00029 0.00000 -0.07013 -0.07005 2.62901 D31 -0.12422 -0.00039 0.00000 0.00314 0.00315 -0.12106 D32 -0.00661 -0.00056 0.00000 -0.00112 -0.00116 -0.00777 D33 -3.13871 -0.00057 0.00000 -0.00034 -0.00038 -3.13910 D34 -3.12488 0.00057 0.00000 -0.00670 -0.00666 -3.13154 D35 0.02620 0.00056 0.00000 -0.00592 -0.00588 0.02032 D36 0.43796 -0.00120 0.00000 0.07023 0.07006 0.50802 D37 -2.83603 -0.00001 0.00000 0.06920 0.06902 -2.76701 D38 -3.03659 -0.00053 0.00000 -0.00521 -0.00506 -3.04165 D39 -0.02740 0.00067 0.00000 -0.00624 -0.00610 -0.03350 D40 -1.90203 -0.00003 0.00000 0.07900 0.07900 -1.82303 Item Value Threshold Converged? Maximum Force 0.015909 0.000450 NO RMS Force 0.002708 0.000300 NO Maximum Displacement 0.122641 0.001800 NO RMS Displacement 0.038501 0.001200 NO Predicted change in Energy= 1.179083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967195 -1.335255 -0.552772 2 6 0 -0.510361 -2.035291 0.563069 3 6 0 -1.411945 0.076128 -0.391818 4 6 0 -0.725494 0.834784 0.687155 5 6 0 0.287173 0.068821 1.446702 6 6 0 0.146165 -1.306411 1.573506 7 6 0 -2.373948 0.583884 -1.174141 8 6 0 -1.001995 2.113908 0.981029 9 1 0 -1.285555 -1.860432 -1.455029 10 1 0 -0.514479 -3.119510 0.580125 11 1 0 0.644944 -1.840993 2.382604 12 1 0 0.872888 0.632676 2.173245 13 1 0 -1.739295 2.702955 0.456813 14 1 0 -0.500738 2.663991 1.763673 15 1 0 -2.860615 0.024972 -1.960612 16 1 0 -2.742126 1.596901 -1.083596 17 16 0 1.621350 0.033078 -0.445681 18 8 0 0.742353 -0.865317 -1.212973 19 8 0 1.945667 1.407736 -0.647455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394220 0.000000 3 C 1.488527 2.486515 0.000000 4 C 2.510958 2.880801 1.486929 0.000000 5 C 2.746409 2.417469 2.503439 1.479562 0.000000 6 C 2.400304 1.408288 2.863847 2.475909 1.388245 7 C 2.459299 3.653893 1.339886 2.498955 3.770367 8 C 3.774981 4.199077 2.491047 1.341257 2.461947 9 H 1.091436 2.168922 2.212839 3.488096 3.823027 10 H 2.161474 1.084360 3.458644 3.961366 3.399860 11 H 3.386915 2.164067 3.950134 3.451439 2.156688 12 H 3.832731 3.409412 3.479908 2.191834 1.090349 13 H 4.233503 4.896177 2.779848 2.137969 3.467725 14 H 4.645155 4.850237 3.489050 2.134338 2.730601 15 H 2.723468 4.017132 2.135972 3.496457 4.638996 16 H 3.468385 4.570022 2.135577 2.789836 4.232503 17 S 2.929909 3.136864 3.034079 2.726487 2.315690 18 O 1.891893 2.468290 2.490304 2.942008 2.855464 19 O 4.002215 4.399077 3.621061 3.040487 2.988108 6 7 8 9 10 6 C 0.000000 7 C 4.180162 0.000000 8 C 3.656211 2.977916 0.000000 9 H 3.395407 2.690387 4.670135 0.000000 10 H 2.170388 4.500022 5.271343 2.514296 0.000000 11 H 1.090503 5.257773 4.507556 4.295885 2.495555 12 H 2.155892 4.663617 2.670321 4.902942 4.306009 13 H 4.569133 2.748319 1.079533 4.968453 5.951174 14 H 4.027249 4.057894 1.079991 5.607707 5.903376 15 H 4.827350 1.080632 4.058494 2.508222 4.674128 16 H 4.881765 1.081645 2.749187 3.769975 5.474934 17 S 2.836815 4.098347 3.639683 3.613068 3.943710 18 O 2.883482 3.437008 4.090498 2.271840 3.142643 19 O 3.941760 4.428905 3.440835 4.666250 5.296718 11 12 13 14 15 11 H 0.000000 12 H 2.492956 0.000000 13 H 5.480943 3.749093 0.000000 14 H 4.689408 2.486130 1.800951 0.000000 15 H 5.885091 5.603314 3.777949 5.138457 0.000000 16 H 5.941876 4.960350 2.145200 3.777491 1.803928 17 S 3.530539 2.788994 4.385963 4.038094 4.731077 18 O 3.726876 3.705063 4.656107 4.781392 3.785889 19 O 4.628972 3.115754 4.059057 3.657405 5.170760 16 17 18 19 16 H 0.000000 17 S 4.678931 0.000000 18 O 4.268589 1.472578 0.000000 19 O 4.711836 1.426737 2.633352 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 0.870606 1.397723 -0.545308 2 6 0 0.373933 2.058054 0.577692 3 6 0 1.411441 0.018965 -0.396192 4 6 0 0.784836 -0.791399 0.681599 5 6 0 -0.273024 -0.100970 1.451888 6 6 0 -0.225262 1.279861 1.586978 7 6 0 2.401028 -0.417173 -1.187265 8 6 0 1.149613 -2.050500 0.965452 9 1 0 1.146962 1.948969 -1.445856 10 1 0 0.304284 3.139904 0.601887 11 1 0 -0.754375 1.774170 2.402390 12 1 0 -0.814542 -0.707935 2.177981 13 1 0 1.922129 -2.584657 0.433206 14 1 0 0.691759 -2.638317 1.747258 15 1 0 2.843702 0.178482 -1.972759 16 1 0 2.837904 -1.403281 -1.105492 17 16 0 -1.618011 -0.144504 -0.432664 18 8 0 -0.806936 0.816461 -1.198948 19 8 0 -1.849148 -1.536792 -0.641684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951741 1.1064962 0.9401377 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8502183174 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\cisbutadieneEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999409 -0.005463 -0.001300 -0.033926 Ang= -3.94 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) = 0.948236640784E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001410086 0.002041505 -0.002565994 2 6 0.001944376 -0.001162952 0.002973013 3 6 -0.000703132 0.000537007 -0.000341635 4 6 -0.000287634 0.000167384 0.000106414 5 6 0.001182839 0.002222048 -0.001218365 6 6 -0.000486461 -0.002838397 -0.000795982 7 6 0.000072312 -0.000020767 0.000122371 8 6 0.000000364 -0.000046763 -0.000074550 9 1 -0.000488110 -0.000273194 -0.000094685 10 1 -0.000210421 -0.000028707 0.000195224 11 1 -0.000200902 0.000002773 0.000081375 12 1 0.000013291 0.000019546 0.000065391 13 1 0.000029450 0.000010558 -0.000021551 14 1 -0.000009601 -0.000011920 0.000001840 15 1 -0.000003593 -0.000000259 0.000012201 16 1 0.000021271 0.000007704 -0.000016682 17 16 0.000782118 0.001274171 0.003059936 18 8 -0.003107352 -0.002201360 -0.001525712 19 8 0.000041099 0.000301625 0.000037390 ------------------------------------------------------------------- Cartesian Forces: Max 0.003107352 RMS 0.001135483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005022872 RMS 0.000918344 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 --- -0.05330 0.00185 0.00878 0.01082 0.01233 Eigenvalues --- 0.01688 0.01826 0.01932 0.01983 0.02097 Eigenvalues --- 0.02385 0.02890 0.03910 0.04301 0.04467 Eigenvalues --- 0.04592 0.06894 0.07886 0.08373 0.08536 Eigenvalues --- 0.08599 0.10154 0.10411 0.10675 0.10792 Eigenvalues --- 0.10890 0.13799 0.14797 0.14841 0.15815 Eigenvalues --- 0.18048 0.20194 0.26005 0.26402 0.26843 Eigenvalues --- 0.26904 0.27293 0.27930 0.27992 0.28059 Eigenvalues --- 0.30767 0.36795 0.37330 0.39272 0.45634 Eigenvalues --- 0.50328 0.56736 0.61905 0.75192 0.75962 Eigenvalues --- 0.78473 Eigenvectors required to have negative eigenvalues: R4 D28 D36 R18 D37 1 0.77025 0.20218 -0.19680 -0.18134 -0.17711 D1 D30 D7 D2 R5 1 0.17661 0.16020 -0.15605 0.15429 0.14324 RFO step: Lambda0=3.368953007D-04 Lambda=-2.07268195D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01354135 RMS(Int)= 0.00013676 Iteration 2 RMS(Cart)= 0.00019332 RMS(Int)= 0.00002591 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 0.00275 0.00000 -0.00349 -0.00350 2.63120 R2 2.81291 0.00046 0.00000 -0.00170 -0.00170 2.81121 R3 2.06251 0.00035 0.00000 0.00063 0.00063 2.06315 R4 3.57516 -0.00277 0.00000 0.05850 0.05850 3.63366 R5 2.66128 -0.00133 0.00000 0.00417 0.00417 2.66545 R6 2.04914 0.00003 0.00000 0.00015 0.00015 2.04929 R7 2.80989 -0.00014 0.00000 0.00013 0.00013 2.81001 R8 2.53202 -0.00014 0.00000 0.00018 0.00018 2.53220 R9 2.79597 0.00031 0.00000 -0.00027 -0.00027 2.79570 R10 2.53461 -0.00007 0.00000 0.00023 0.00023 2.53484 R11 2.62340 0.00247 0.00000 -0.00261 -0.00261 2.62080 R12 2.06046 0.00006 0.00000 0.00022 0.00022 2.06068 R13 2.06075 -0.00003 0.00000 -0.00018 -0.00018 2.06058 R14 2.04210 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R15 2.04401 0.00000 0.00000 -0.00020 -0.00020 2.04381 R16 2.04002 0.00000 0.00000 0.00016 0.00016 2.04018 R17 2.04089 -0.00001 0.00000 0.00010 0.00010 2.04099 R18 2.78277 0.00307 0.00000 -0.00322 -0.00322 2.77955 R19 2.69614 0.00029 0.00000 -0.00100 -0.00100 2.69514 A1 2.07995 0.00067 0.00000 0.00699 0.00689 2.08684 A2 2.11249 -0.00010 0.00000 -0.00106 -0.00106 2.11143 A3 1.67893 -0.00133 0.00000 -0.00506 -0.00502 1.67391 A4 2.04708 -0.00048 0.00000 -0.00161 -0.00162 2.04546 A5 1.64306 -0.00050 0.00000 -0.01241 -0.01238 1.63068 A6 1.66556 0.00155 0.00000 0.00358 0.00356 1.66912 A7 2.05682 -0.00071 0.00000 0.00217 0.00210 2.05892 A8 2.10991 0.00049 0.00000 0.00172 0.00174 2.11165 A9 2.10364 0.00019 0.00000 -0.00236 -0.00235 2.10129 A10 2.00899 -0.00028 0.00000 0.00131 0.00125 2.01023 A11 2.10680 0.00020 0.00000 -0.00009 -0.00006 2.10674 A12 2.16734 0.00008 0.00000 -0.00124 -0.00121 2.16613 A13 2.00904 0.00002 0.00000 0.00275 0.00269 2.01173 A14 2.15364 -0.00007 0.00000 -0.00096 -0.00093 2.15271 A15 2.12038 0.00006 0.00000 -0.00178 -0.00175 2.11863 A16 2.08313 0.00024 0.00000 0.00549 0.00538 2.08851 A17 2.02865 -0.00013 0.00000 0.00040 0.00036 2.02901 A18 2.10132 -0.00017 0.00000 0.00112 0.00108 2.10240 A19 2.08809 0.00000 0.00000 0.00155 0.00148 2.08957 A20 2.08501 -0.00003 0.00000 -0.00176 -0.00173 2.08328 A21 2.10242 0.00002 0.00000 0.00081 0.00084 2.10326 A22 2.15589 0.00000 0.00000 -0.00033 -0.00033 2.15557 A23 2.15367 0.00000 0.00000 0.00039 0.00039 2.15406 A24 1.97362 0.00000 0.00000 -0.00007 -0.00007 1.97356 A25 2.15889 0.00001 0.00000 -0.00009 -0.00009 2.15879 A26 2.15178 -0.00001 0.00000 0.00019 0.00019 2.15196 A27 1.97248 0.00000 0.00000 -0.00010 -0.00010 1.97239 A28 2.27813 0.00013 0.00000 0.00364 0.00364 2.28177 A29 2.10493 -0.00502 0.00000 -0.01030 -0.01030 2.09462 D1 -0.55361 0.00001 0.00000 0.02356 0.02358 -0.53003 D2 2.75843 0.00018 0.00000 0.01368 0.01369 2.77212 D3 2.90959 -0.00024 0.00000 0.00837 0.00838 2.91797 D4 -0.06156 -0.00007 0.00000 -0.00150 -0.00151 -0.06307 D5 1.16147 -0.00122 0.00000 0.00755 0.00754 1.16901 D6 -1.80969 -0.00105 0.00000 -0.00233 -0.00234 -1.81203 D7 0.52881 -0.00001 0.00000 -0.01720 -0.01724 0.51158 D8 -2.60159 -0.00027 0.00000 -0.01536 -0.01538 -2.61697 D9 -2.92246 0.00029 0.00000 -0.00256 -0.00257 -2.92503 D10 0.23032 0.00003 0.00000 -0.00071 -0.00072 0.22960 D11 -1.20707 0.00170 0.00000 -0.00534 -0.00532 -1.21239 D12 1.94572 0.00145 0.00000 -0.00349 -0.00347 1.94225 D13 -1.13499 0.00033 0.00000 0.02097 0.02096 -1.11403 D14 0.95877 0.00073 0.00000 0.02526 0.02527 0.98404 D15 3.01730 0.00038 0.00000 0.02229 0.02229 3.03959 D16 0.02756 -0.00016 0.00000 -0.00566 -0.00566 0.02190 D17 -2.98193 -0.00008 0.00000 -0.01087 -0.01086 -2.99280 D18 2.99936 -0.00030 0.00000 0.00459 0.00458 3.00393 D19 -0.01014 -0.00022 0.00000 -0.00062 -0.00063 -0.01076 D20 -0.00964 0.00032 0.00000 -0.00543 -0.00543 -0.01507 D21 -3.13445 0.00000 0.00000 -0.00575 -0.00575 -3.14020 D22 3.12032 0.00058 0.00000 -0.00734 -0.00735 3.11298 D23 -0.00449 0.00027 0.00000 -0.00766 -0.00767 -0.01215 D24 -0.02078 0.00015 0.00000 -0.00151 -0.00151 -0.02229 D25 3.12236 0.00016 0.00000 -0.00086 -0.00086 3.12150 D26 3.13307 -0.00013 0.00000 0.00049 0.00050 3.13356 D27 -0.00699 -0.00011 0.00000 0.00115 0.00115 -0.00584 D28 -0.49616 -0.00037 0.00000 0.02347 0.02349 -0.47267 D29 3.03696 -0.00017 0.00000 0.00461 0.00461 3.04157 D30 2.62901 -0.00006 0.00000 0.02380 0.02381 2.65281 D31 -0.12106 0.00014 0.00000 0.00493 0.00493 -0.11613 D32 -0.00777 0.00014 0.00000 0.00002 0.00002 -0.00775 D33 -3.13910 0.00016 0.00000 0.00020 0.00019 -3.13890 D34 -3.13154 -0.00020 0.00000 -0.00036 -0.00036 -3.13190 D35 0.02032 -0.00018 0.00000 -0.00019 -0.00018 0.02013 D36 0.50802 0.00022 0.00000 -0.01876 -0.01877 0.48925 D37 -2.76701 0.00014 0.00000 -0.01369 -0.01371 -2.78072 D38 -3.04165 0.00002 0.00000 0.00080 0.00080 -3.04085 D39 -0.03350 -0.00006 0.00000 0.00586 0.00587 -0.02763 D40 -1.82303 0.00014 0.00000 -0.02597 -0.02597 -1.84900 Item Value Threshold Converged? Maximum Force 0.005023 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.052735 0.001800 NO RMS Displacement 0.013535 0.001200 NO Predicted change in Energy= 6.551925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980120 -1.339178 -0.547660 2 6 0 -0.504465 -2.038685 0.558295 3 6 0 -1.419001 0.073421 -0.389609 4 6 0 -0.729442 0.833473 0.686487 5 6 0 0.276980 0.068122 1.454627 6 6 0 0.150033 -1.307944 1.571780 7 6 0 -2.381448 0.582402 -1.170753 8 6 0 -0.998245 2.116392 0.971370 9 1 0 -1.304492 -1.864705 -1.447974 10 1 0 -0.499416 -3.123009 0.573235 11 1 0 0.653305 -1.843699 2.377184 12 1 0 0.860780 0.633294 2.181867 13 1 0 -1.730434 2.706814 0.441395 14 1 0 -0.495266 2.668495 1.751559 15 1 0 -2.871202 0.023110 -1.955010 16 1 0 -2.746487 1.596594 -1.081955 17 16 0 1.626964 0.032760 -0.442256 18 8 0 0.749176 -0.846840 -1.229190 19 8 0 1.969572 1.405806 -0.619549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392370 0.000000 3 C 1.487626 2.489155 0.000000 4 C 2.511249 2.883807 1.486995 0.000000 5 C 2.751354 2.419236 2.505512 1.479421 0.000000 6 C 2.402133 1.410496 2.866545 2.478485 1.386867 7 C 2.458544 3.658247 1.339982 2.498299 3.771518 8 C 3.774751 4.204654 2.490589 1.341377 2.460721 9 H 1.091770 2.166893 2.211240 3.488090 3.829095 10 H 2.160910 1.084438 3.462639 3.964781 3.400435 11 H 3.387821 2.164903 3.952841 3.455098 2.155874 12 H 3.837952 3.411650 3.481860 2.192040 1.090468 13 H 4.232168 4.902695 2.778906 2.138097 3.466849 14 H 4.645743 4.856080 3.488882 2.134601 2.728823 15 H 2.722619 4.021088 2.135860 3.495901 4.640980 16 H 3.467604 4.575187 2.135794 2.788944 4.232237 17 S 2.947916 3.136076 3.046691 2.732737 2.328491 18 O 1.922848 2.487411 2.500553 2.946113 2.874544 19 O 4.029986 4.401442 3.648363 3.052536 2.992736 6 7 8 9 10 6 C 0.000000 7 C 4.183693 0.000000 8 C 3.661299 2.975746 0.000000 9 H 3.397725 2.687940 4.668634 0.000000 10 H 2.171022 4.507062 5.278131 2.513316 0.000000 11 H 1.090410 5.261516 4.515114 4.297120 2.493919 12 H 2.155406 4.664193 2.668493 4.909598 4.306697 13 H 4.575172 2.745171 1.079617 4.964869 5.959833 14 H 4.032468 4.055782 1.080046 5.607296 5.910159 15 H 4.830922 1.080613 4.056291 2.505098 4.681394 16 H 4.885537 1.081537 2.746395 3.767481 5.483031 17 S 2.834634 4.110983 3.637524 3.633906 3.938475 18 O 2.901211 3.441941 4.083710 2.302492 3.160484 19 O 3.934093 4.462421 3.441496 4.701279 5.294223 11 12 13 14 15 11 H 0.000000 12 H 2.493329 0.000000 13 H 5.489687 3.747415 0.000000 14 H 4.697928 2.483158 1.801010 0.000000 15 H 5.888551 5.604798 3.774436 5.136320 0.000000 16 H 5.946415 4.959119 2.141389 3.774357 1.803782 17 S 3.523968 2.798875 4.382183 4.032839 4.745736 18 O 3.742841 3.720022 4.644112 4.774001 3.793516 19 O 4.612185 3.110326 4.063037 3.645815 5.208493 16 17 18 19 16 H 0.000000 17 S 4.688482 0.000000 18 O 4.267518 1.470875 0.000000 19 O 4.742514 1.426208 2.633523 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 0.910298 1.390553 -0.532417 2 6 0 0.400328 2.053329 0.580845 3 6 0 1.422109 0.001137 -0.388877 4 6 0 0.774252 -0.804412 0.680014 5 6 0 -0.269601 -0.100064 1.456514 6 6 0 -0.214113 1.279497 1.587397 7 6 0 2.408722 -0.449353 -1.175772 8 6 0 1.109637 -2.074429 0.951803 9 1 0 1.205850 1.941188 -1.427633 10 1 0 0.339017 3.135725 0.606682 11 1 0 -0.743531 1.780321 2.398498 12 1 0 -0.822385 -0.702027 2.178449 13 1 0 1.870839 -2.620711 0.415407 14 1 0 0.636953 -2.659674 1.726759 15 1 0 2.867822 0.142425 -1.954715 16 1 0 2.826024 -1.444061 -1.097426 17 16 0 -1.621922 -0.115878 -0.438967 18 8 0 -0.791942 0.815933 -1.217642 19 8 0 -1.893011 -1.503019 -0.629806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965635 1.0997765 0.9351184 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4873901908 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\cisbutadieneEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000790 0.001411 0.008262 Ang= -0.96 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) = 0.953403938985E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553290 -0.000249314 0.000413269 2 6 -0.000157609 0.000132994 -0.000415669 3 6 0.000195201 -0.000063874 0.000019562 4 6 0.000094908 -0.000064421 -0.000054567 5 6 -0.000267924 -0.000304660 0.000283435 6 6 0.000058607 0.000348020 0.000152490 7 6 -0.000004160 0.000006867 -0.000035113 8 6 0.000010149 0.000018029 0.000001377 9 1 0.000134914 0.000055097 0.000000713 10 1 0.000058820 -0.000001858 -0.000045216 11 1 0.000046884 -0.000019214 -0.000025881 12 1 0.000014122 0.000003084 -0.000025958 13 1 -0.000005204 -0.000001568 0.000005121 14 1 0.000004172 0.000002852 -0.000002541 15 1 0.000000444 0.000000617 -0.000003661 16 1 -0.000004848 -0.000000922 0.000003099 17 16 -0.000126902 0.000041041 -0.000375999 18 8 0.000443059 0.000137940 0.000153081 19 8 0.000058658 -0.000040710 -0.000047541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553290 RMS 0.000169822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857541 RMS 0.000147026 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 --- -0.06341 0.00200 0.00996 0.01098 0.01283 Eigenvalues --- 0.01692 0.01828 0.01931 0.01987 0.02115 Eigenvalues --- 0.02414 0.02897 0.03936 0.04294 0.04467 Eigenvalues --- 0.04589 0.06915 0.07893 0.08382 0.08537 Eigenvalues --- 0.08599 0.10166 0.10417 0.10676 0.10794 Eigenvalues --- 0.10894 0.13806 0.14816 0.14842 0.15819 Eigenvalues --- 0.18049 0.20265 0.26007 0.26404 0.26843 Eigenvalues --- 0.26904 0.27295 0.27930 0.27997 0.28062 Eigenvalues --- 0.31062 0.36815 0.37337 0.39280 0.45636 Eigenvalues --- 0.50330 0.56750 0.61946 0.75190 0.75961 Eigenvalues --- 0.78467 Eigenvectors required to have negative eigenvalues: R4 D28 D36 R18 D1 1 0.76136 0.20710 -0.19658 -0.18513 0.18091 D37 D30 D7 D2 R5 1 -0.17595 0.16795 -0.15544 0.15260 0.14589 RFO step: Lambda0=8.702744727D-06 Lambda=-6.19874244D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333876 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63120 -0.00030 0.00000 0.00097 0.00097 2.63217 R2 2.81121 -0.00012 0.00000 0.00013 0.00013 2.81134 R3 2.06315 -0.00007 0.00000 -0.00008 -0.00008 2.06306 R4 3.63366 0.00047 0.00000 -0.00962 -0.00962 3.62403 R5 2.66545 0.00017 0.00000 -0.00096 -0.00096 2.66450 R6 2.04929 0.00000 0.00000 -0.00001 -0.00001 2.04928 R7 2.81001 0.00004 0.00000 -0.00003 -0.00003 2.80999 R8 2.53220 0.00003 0.00000 -0.00001 -0.00001 2.53219 R9 2.79570 -0.00002 0.00000 0.00000 0.00000 2.79570 R10 2.53484 0.00002 0.00000 0.00000 0.00000 2.53484 R11 2.62080 -0.00033 0.00000 0.00075 0.00075 2.62155 R12 2.06068 -0.00001 0.00000 -0.00005 -0.00005 2.06064 R13 2.06058 0.00001 0.00000 0.00002 0.00002 2.06060 R14 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R15 2.04381 0.00000 0.00000 0.00005 0.00005 2.04386 R16 2.04018 0.00000 0.00000 -0.00003 -0.00003 2.04015 R17 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 R18 2.77955 -0.00027 0.00000 0.00122 0.00122 2.78077 R19 2.69514 -0.00002 0.00000 0.00019 0.00019 2.69534 A1 2.08684 -0.00006 0.00000 -0.00033 -0.00033 2.08651 A2 2.11143 -0.00004 0.00000 -0.00013 -0.00013 2.11129 A3 1.67391 0.00024 0.00000 -0.00075 -0.00075 1.67317 A4 2.04546 0.00011 0.00000 0.00030 0.00030 2.04576 A5 1.63068 -0.00001 0.00000 0.00191 0.00191 1.63259 A6 1.66912 -0.00026 0.00000 -0.00054 -0.00054 1.66858 A7 2.05892 0.00015 0.00000 -0.00022 -0.00022 2.05870 A8 2.11165 -0.00009 0.00000 -0.00046 -0.00046 2.11119 A9 2.10129 -0.00005 0.00000 0.00050 0.00050 2.10179 A10 2.01023 0.00000 0.00000 -0.00020 -0.00020 2.01004 A11 2.10674 -0.00001 0.00000 0.00002 0.00002 2.10676 A12 2.16613 0.00001 0.00000 0.00018 0.00018 2.16632 A13 2.01173 0.00004 0.00000 -0.00028 -0.00028 2.01145 A14 2.15271 -0.00001 0.00000 0.00004 0.00004 2.15275 A15 2.11863 -0.00003 0.00000 0.00025 0.00025 2.11887 A16 2.08851 0.00000 0.00000 -0.00053 -0.00053 2.08798 A17 2.02901 0.00001 0.00000 -0.00002 -0.00002 2.02899 A18 2.10240 0.00002 0.00000 -0.00031 -0.00031 2.10209 A19 2.08957 -0.00006 0.00000 -0.00026 -0.00026 2.08931 A20 2.08328 0.00002 0.00000 0.00030 0.00030 2.08358 A21 2.10326 0.00004 0.00000 -0.00015 -0.00015 2.10311 A22 2.15557 0.00000 0.00000 0.00004 0.00004 2.15561 A23 2.15406 0.00000 0.00000 -0.00006 -0.00006 2.15400 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15879 0.00000 0.00000 0.00003 0.00003 2.15883 A26 2.15196 0.00000 0.00000 -0.00002 -0.00002 2.15194 A27 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.28177 -0.00001 0.00000 -0.00066 -0.00066 2.28111 A29 2.09462 0.00086 0.00000 0.00108 0.00108 2.09571 D1 -0.53003 0.00007 0.00000 -0.00175 -0.00175 -0.53178 D2 2.77212 0.00003 0.00000 -0.00053 -0.00053 2.77159 D3 2.91797 0.00001 0.00000 -0.00117 -0.00117 2.91680 D4 -0.06307 -0.00002 0.00000 0.00006 0.00005 -0.06301 D5 1.16901 0.00019 0.00000 -0.00002 -0.00002 1.16898 D6 -1.81203 0.00015 0.00000 0.00120 0.00120 -1.81084 D7 0.51158 -0.00005 0.00000 0.00041 0.00041 0.51198 D8 -2.61697 -0.00001 0.00000 -0.00038 -0.00038 -2.61735 D9 -2.92503 -0.00003 0.00000 -0.00023 -0.00023 -2.92526 D10 0.22960 0.00002 0.00000 -0.00101 -0.00101 0.22859 D11 -1.21239 -0.00032 0.00000 0.00021 0.00021 -1.21218 D12 1.94225 -0.00027 0.00000 -0.00058 -0.00058 1.94167 D13 -1.11403 -0.00020 0.00000 -0.00745 -0.00744 -1.12147 D14 0.98404 -0.00023 0.00000 -0.00759 -0.00759 0.97645 D15 3.03959 -0.00015 0.00000 -0.00707 -0.00707 3.03252 D16 0.02190 -0.00001 0.00000 0.00035 0.00035 0.02225 D17 -2.99280 -0.00001 0.00000 0.00128 0.00128 -2.99151 D18 3.00393 0.00002 0.00000 -0.00096 -0.00096 3.00298 D19 -0.01076 0.00002 0.00000 -0.00002 -0.00002 -0.01079 D20 -0.01507 -0.00007 0.00000 0.00207 0.00207 -0.01300 D21 -3.14020 -0.00001 0.00000 0.00160 0.00160 -3.13860 D22 3.11298 -0.00011 0.00000 0.00288 0.00288 3.11586 D23 -0.01215 -0.00006 0.00000 0.00242 0.00242 -0.00974 D24 -0.02229 -0.00003 0.00000 0.00069 0.00069 -0.02159 D25 3.12150 -0.00003 0.00000 0.00062 0.00062 3.12212 D26 3.13356 0.00002 0.00000 -0.00016 -0.00016 3.13340 D27 -0.00584 0.00002 0.00000 -0.00024 -0.00024 -0.00607 D28 -0.47267 0.00011 0.00000 -0.00354 -0.00354 -0.47621 D29 3.04157 0.00001 0.00000 -0.00106 -0.00106 3.04051 D30 2.65281 0.00005 0.00000 -0.00308 -0.00308 2.64973 D31 -0.11613 -0.00004 0.00000 -0.00061 -0.00061 -0.11674 D32 -0.00775 -0.00002 0.00000 0.00026 0.00026 -0.00749 D33 -3.13890 -0.00002 0.00000 0.00015 0.00015 -3.13875 D34 -3.13190 0.00004 0.00000 -0.00023 -0.00023 -3.13213 D35 0.02013 0.00003 0.00000 -0.00034 -0.00034 0.01979 D36 0.48925 -0.00008 0.00000 0.00234 0.00234 0.49159 D37 -2.78072 -0.00009 0.00000 0.00143 0.00143 -2.77929 D38 -3.04085 0.00001 0.00000 -0.00018 -0.00018 -3.04103 D39 -0.02763 0.00000 0.00000 -0.00109 -0.00109 -0.02872 D40 -1.84900 -0.00017 0.00000 0.00391 0.00391 -1.84509 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.016628 0.001800 NO RMS Displacement 0.003343 0.001200 NO Predicted change in Energy= 1.252600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978981 -1.338841 -0.547552 2 6 0 -0.504938 -2.038676 0.559534 3 6 0 -1.417774 0.073880 -0.389685 4 6 0 -0.729015 0.833360 0.687307 5 6 0 0.278300 0.067881 1.454145 6 6 0 0.149780 -1.308341 1.572466 7 6 0 -2.378695 0.583477 -1.172299 8 6 0 -0.998899 2.115749 0.973551 9 1 0 -1.302543 -1.864459 -1.448052 10 1 0 -0.500739 -3.123003 0.574229 11 1 0 0.652914 -1.843920 2.378088 12 1 0 0.862348 0.632768 2.181368 13 1 0 -1.731647 2.706103 0.444303 14 1 0 -0.496370 2.667423 1.754319 15 1 0 -2.867696 0.024504 -1.957267 16 1 0 -2.743176 1.597940 -1.084023 17 16 0 1.623727 0.034672 -0.442873 18 8 0 0.747548 -0.851550 -1.225366 19 8 0 1.962653 1.407657 -0.628348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392884 0.000000 3 C 1.487697 2.489414 0.000000 4 C 2.511139 2.883596 1.486981 0.000000 5 C 2.750711 2.418961 2.505277 1.479420 0.000000 6 C 2.401979 1.409991 2.866670 2.478441 1.387265 7 C 2.458620 3.658674 1.339979 2.498404 3.771428 8 C 3.774698 4.204124 2.490602 1.341378 2.460888 9 H 1.091727 2.167240 2.211464 3.488111 3.828283 10 H 2.161097 1.084434 3.462678 3.964556 3.400425 11 H 3.387854 2.164645 3.953008 3.454895 2.156151 12 H 3.837282 3.411220 3.481613 2.192007 1.090442 13 H 4.232239 4.902144 2.778965 2.138103 3.466970 14 H 4.645608 4.855405 3.488869 2.134578 2.729073 15 H 2.722729 4.021646 2.135890 3.495995 4.640787 16 H 3.467690 4.575584 2.135780 2.789093 4.232339 17 S 2.944755 3.136049 3.042219 2.729580 2.325931 18 O 1.917756 2.482712 2.498680 2.945757 2.871468 19 O 4.025293 4.401963 3.641868 3.050548 2.994800 6 7 8 9 10 6 C 0.000000 7 C 4.184004 0.000000 8 C 3.660950 2.975966 0.000000 9 H 3.397357 2.688220 4.668877 0.000000 10 H 2.170863 4.507224 5.277513 2.513253 0.000000 11 H 1.090420 5.261953 4.514442 4.296927 2.494168 12 H 2.155555 4.664105 2.668763 4.908725 4.306589 13 H 4.574743 2.745471 1.079602 4.965397 5.959067 14 H 4.032032 4.055992 1.080036 5.607410 5.909455 15 H 4.831217 1.080624 4.056527 2.505431 4.681641 16 H 4.885959 1.081562 2.746679 3.767777 5.483213 17 S 2.835101 4.105196 3.635287 3.630446 3.939386 18 O 2.897214 3.440279 4.085362 2.297487 3.155354 19 O 3.937859 4.452242 3.440678 4.694695 5.295410 11 12 13 14 15 11 H 0.000000 12 H 2.493299 0.000000 13 H 5.488931 3.747656 0.000000 14 H 4.697037 2.483608 1.800985 0.000000 15 H 5.889059 5.604598 3.774800 5.136543 0.000000 16 H 5.946936 4.959248 2.141727 3.774668 1.803818 17 S 3.525536 2.797152 4.379744 4.031606 4.739871 18 O 3.738802 3.717825 4.646622 4.775880 3.791193 19 O 4.618098 3.115386 4.060098 3.648412 5.197250 16 17 18 19 16 H 0.000000 17 S 4.682385 0.000000 18 O 4.266748 1.471521 0.000000 19 O 4.731667 1.426310 2.633805 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 0.904141 1.391127 -0.536619 2 6 0 0.395265 2.055951 0.576566 3 6 0 1.419561 0.003276 -0.390143 4 6 0 0.775668 -0.800482 0.682465 5 6 0 -0.270049 -0.096653 1.456921 6 6 0 -0.216372 1.283619 1.585266 7 6 0 2.404986 -0.447467 -1.178375 8 6 0 1.115631 -2.068339 0.958611 9 1 0 1.196522 1.940190 -1.433787 10 1 0 0.332072 3.138302 0.599363 11 1 0 -0.746052 1.785067 2.395825 12 1 0 -0.820792 -0.697838 2.181022 13 1 0 1.878206 -2.614006 0.423569 14 1 0 0.645692 -2.652286 1.736197 15 1 0 2.861011 0.143061 -1.960082 16 1 0 2.824361 -1.441198 -1.098372 17 16 0 -1.619679 -0.122820 -0.437221 18 8 0 -0.794862 0.815530 -1.214750 19 8 0 -1.883781 -1.510825 -0.632293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953596 1.1017837 0.9365096 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5560939172 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\cisbutadieneEXOTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001057 -0.000220 -0.001422 Ang= 0.20 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) = 0.953546475995E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008617 -0.000011894 -0.000023704 2 6 -0.000016443 0.000006171 0.000021522 3 6 0.000008398 -0.000009858 0.000013397 4 6 -0.000004818 0.000003473 0.000000972 5 6 -0.000004467 0.000023029 -0.000019110 6 6 0.000000406 -0.000004371 0.000006057 7 6 0.000001138 0.000000536 -0.000002716 8 6 -0.000001892 0.000001007 0.000001945 9 1 0.000005882 0.000003728 0.000001442 10 1 0.000004509 -0.000001777 -0.000003591 11 1 0.000004427 -0.000001003 -0.000002331 12 1 0.000001270 -0.000000703 -0.000002247 13 1 0.000000322 0.000000183 0.000000222 14 1 -0.000000513 -0.000000081 -0.000000189 15 1 -0.000000273 -0.000000161 -0.000000395 16 1 -0.000000241 0.000000654 0.000000152 17 16 0.000057900 -0.000017769 0.000002108 18 8 -0.000044297 0.000010134 -0.000010969 19 8 -0.000019925 -0.000001297 0.000017437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057900 RMS 0.000012980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051194 RMS 0.000011422 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 --- -0.06268 0.00171 0.01049 0.01127 0.01314 Eigenvalues --- 0.01694 0.01827 0.01931 0.01982 0.02120 Eigenvalues --- 0.02413 0.02898 0.04000 0.04385 0.04528 Eigenvalues --- 0.04606 0.06925 0.07906 0.08394 0.08537 Eigenvalues --- 0.08599 0.10175 0.10417 0.10676 0.10794 Eigenvalues --- 0.10894 0.13809 0.14820 0.14843 0.15822 Eigenvalues --- 0.18048 0.20418 0.26009 0.26405 0.26843 Eigenvalues --- 0.26904 0.27296 0.27931 0.28002 0.28064 Eigenvalues --- 0.31239 0.36836 0.37340 0.39290 0.45644 Eigenvalues --- 0.50327 0.56752 0.61994 0.75182 0.75956 Eigenvalues --- 0.78450 Eigenvectors required to have negative eigenvalues: R4 D28 D36 R18 D1 1 0.76234 0.21116 -0.19676 -0.18303 0.18206 D30 D37 D7 D2 R5 1 0.17357 -0.17155 -0.15290 0.14583 0.14301 RFO step: Lambda0=7.393242379D-09 Lambda=-1.68274553D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052471 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00000 0.00000 -0.00005 -0.00005 2.63212 R2 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81132 R3 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R4 3.62403 -0.00001 0.00000 0.00035 0.00035 3.62438 R5 2.66450 0.00001 0.00000 0.00006 0.00006 2.66456 R6 2.04928 0.00000 0.00000 0.00001 0.00001 2.04930 R7 2.80999 -0.00001 0.00000 -0.00001 -0.00001 2.80997 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79570 -0.00001 0.00000 -0.00003 -0.00003 2.79567 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62155 0.00002 0.00000 -0.00004 -0.00004 2.62151 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78077 0.00002 0.00000 -0.00001 -0.00001 2.78076 R19 2.69534 -0.00001 0.00000 0.00001 0.00001 2.69534 A1 2.08651 -0.00001 0.00000 0.00001 0.00001 2.08651 A2 2.11129 0.00002 0.00000 0.00006 0.00006 2.11135 A3 1.67317 -0.00001 0.00000 0.00022 0.00022 1.67338 A4 2.04576 -0.00001 0.00000 0.00002 0.00002 2.04578 A5 1.63259 0.00001 0.00000 -0.00034 -0.00034 1.63225 A6 1.66858 0.00000 0.00000 -0.00017 -0.00017 1.66841 A7 2.05870 -0.00001 0.00000 0.00003 0.00003 2.05873 A8 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A9 2.10179 0.00001 0.00000 -0.00004 -0.00004 2.10175 A10 2.01004 0.00002 0.00000 0.00004 0.00004 2.01007 A11 2.10676 -0.00001 0.00000 -0.00001 -0.00001 2.10675 A12 2.16632 -0.00001 0.00000 -0.00002 -0.00002 2.16629 A13 2.01145 -0.00001 0.00000 -0.00001 -0.00001 2.01144 A14 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 A15 2.11887 0.00001 0.00000 -0.00002 -0.00002 2.11886 A16 2.08798 0.00000 0.00000 -0.00003 -0.00003 2.08794 A17 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A18 2.10209 0.00000 0.00000 0.00005 0.00005 2.10215 A19 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08929 A20 2.08358 0.00000 0.00000 -0.00003 -0.00003 2.08355 A21 2.10311 0.00000 0.00000 0.00004 0.00004 2.10314 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00001 0.00000 -0.00005 -0.00005 2.28106 A29 2.09571 -0.00001 0.00000 0.00015 0.00015 2.09585 D1 -0.53178 0.00000 0.00000 0.00001 0.00001 -0.53177 D2 2.77159 0.00000 0.00000 0.00029 0.00029 2.77188 D3 2.91680 0.00000 0.00000 -0.00031 -0.00031 2.91649 D4 -0.06301 0.00000 0.00000 -0.00004 -0.00004 -0.06305 D5 1.16898 0.00000 0.00000 -0.00026 -0.00026 1.16872 D6 -1.81084 0.00001 0.00000 0.00002 0.00002 -1.81082 D7 0.51198 0.00000 0.00000 -0.00039 -0.00039 0.51159 D8 -2.61735 0.00000 0.00000 -0.00057 -0.00057 -2.61792 D9 -2.92526 0.00001 0.00000 -0.00008 -0.00008 -2.92534 D10 0.22859 0.00000 0.00000 -0.00025 -0.00025 0.22834 D11 -1.21218 0.00001 0.00000 -0.00045 -0.00045 -1.21263 D12 1.94167 0.00001 0.00000 -0.00063 -0.00063 1.94104 D13 -1.12147 0.00005 0.00000 0.00114 0.00114 -1.12033 D14 0.97645 0.00004 0.00000 0.00112 0.00112 0.97757 D15 3.03252 0.00003 0.00000 0.00107 0.00107 3.03359 D16 0.02225 0.00001 0.00000 0.00019 0.00019 0.02244 D17 -2.99151 0.00001 0.00000 0.00034 0.00034 -2.99118 D18 3.00298 0.00000 0.00000 -0.00008 -0.00008 3.00290 D19 -0.01079 0.00000 0.00000 0.00006 0.00006 -0.01072 D20 -0.01300 0.00001 0.00000 0.00055 0.00055 -0.01246 D21 -3.13860 0.00000 0.00000 0.00068 0.00068 -3.13792 D22 3.11586 0.00001 0.00000 0.00073 0.00073 3.11659 D23 -0.00974 0.00000 0.00000 0.00086 0.00086 -0.00887 D24 -0.02159 0.00000 0.00000 0.00015 0.00015 -0.02145 D25 3.12212 0.00000 0.00000 0.00014 0.00014 3.12226 D26 3.13340 0.00000 0.00000 -0.00005 -0.00005 3.13335 D27 -0.00607 0.00000 0.00000 -0.00005 -0.00005 -0.00612 D28 -0.47621 -0.00001 0.00000 -0.00039 -0.00039 -0.47660 D29 3.04051 0.00000 0.00000 -0.00049 -0.00049 3.04002 D30 2.64973 0.00000 0.00000 -0.00052 -0.00052 2.64921 D31 -0.11674 0.00000 0.00000 -0.00062 -0.00062 -0.11736 D32 -0.00749 0.00000 0.00000 -0.00002 -0.00002 -0.00751 D33 -3.13875 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D34 -3.13213 0.00000 0.00000 0.00012 0.00012 -3.13201 D35 0.01979 0.00000 0.00000 0.00013 0.00013 0.01992 D36 0.49159 0.00000 0.00000 0.00000 0.00000 0.49159 D37 -2.77929 0.00000 0.00000 -0.00015 -0.00015 -2.77944 D38 -3.04103 0.00000 0.00000 0.00009 0.00009 -3.04094 D39 -0.02872 0.00000 0.00000 -0.00006 -0.00006 -0.02878 D40 -1.84509 0.00005 0.00000 0.00059 0.00059 -1.84450 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001666 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-8.044068D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4877 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9178 -DE/DX = 0.0 ! ! R5 R(2,6) 1.41 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,7) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0806 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0796 -DE/DX = 0.0 ! ! R17 R(8,14) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.548 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9682 -DE/DX = 0.0 ! ! A3 A(2,1,18) 95.8653 -DE/DX = 0.0 ! ! A4 A(3,1,9) 117.2132 -DE/DX = 0.0 ! ! A5 A(3,1,18) 93.5405 -DE/DX = 0.0 ! ! A6 A(9,1,18) 95.6025 -DE/DX = 0.0 ! ! A7 A(1,2,6) 117.9548 -DE/DX = 0.0 ! ! A8 A(1,2,10) 120.9623 -DE/DX = 0.0 ! ! A9 A(6,2,10) 120.4235 -DE/DX = 0.0 ! ! A10 A(1,3,4) 115.1666 -DE/DX = 0.0 ! ! A11 A(1,3,7) 120.7086 -DE/DX = 0.0 ! ! A12 A(4,3,7) 124.1208 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2475 -DE/DX = 0.0 ! ! A14 A(3,4,8) 123.3435 -DE/DX = 0.0 ! ! A15 A(5,4,8) 121.4025 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6322 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.441 -DE/DX = 0.0 ! ! A19 A(2,6,5) 119.7089 -DE/DX = 0.0 ! ! A20 A(2,6,11) 119.3804 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.4991 -DE/DX = 0.0 ! ! A22 A(3,7,15) 123.5074 -DE/DX = 0.0 ! ! A23 A(3,7,16) 123.4154 -DE/DX = 0.0 ! ! A24 A(15,7,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,8,13) 123.6917 -DE/DX = 0.0 ! ! A26 A(4,8,14) 123.2971 -DE/DX = 0.0 ! ! A27 A(13,8,14) 113.009 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6979 -DE/DX = 0.0 ! ! A29 A(1,18,17) 120.0751 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -30.4685 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 158.8005 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 167.1206 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -3.6104 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 66.9777 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -103.7533 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 29.3345 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -149.9631 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -167.6051 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) 13.0973 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -69.4528 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 111.2496 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -64.2556 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 55.9465 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) 173.7504 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 1.2748 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -171.4011 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) 172.0578 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) -0.618 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -0.7451 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) -179.8284 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 178.5255 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -0.5579 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -1.2373 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) 178.8843 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.5307 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) -0.3478 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2846 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.2085 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) 151.8182 -DE/DX = 0.0 ! ! D31 D(8,4,5,12) -6.6887 -DE/DX = 0.0 ! ! D32 D(3,4,8,13) -0.4291 -DE/DX = 0.0 ! ! D33 D(3,4,8,14) -179.8374 -DE/DX = 0.0 ! ! D34 D(5,4,8,13) -179.4577 -DE/DX = 0.0 ! ! D35 D(5,4,8,14) 1.134 -DE/DX = 0.0 ! ! D36 D(4,5,6,2) 28.166 -DE/DX = 0.0 ! ! D37 D(4,5,6,11) -159.2415 -DE/DX = 0.0 ! ! D38 D(12,5,6,2) -174.2381 -DE/DX = 0.0 ! ! D39 D(12,5,6,11) -1.6455 -DE/DX = 0.0 ! ! D40 D(19,17,18,1) -105.7157 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978981 -1.338841 -0.547552 2 6 0 -0.504938 -2.038676 0.559534 3 6 0 -1.417774 0.073880 -0.389685 4 6 0 -0.729015 0.833360 0.687307 5 6 0 0.278300 0.067881 1.454145 6 6 0 0.149780 -1.308341 1.572466 7 6 0 -2.378695 0.583477 -1.172299 8 6 0 -0.998899 2.115749 0.973551 9 1 0 -1.302543 -1.864459 -1.448052 10 1 0 -0.500739 -3.123003 0.574229 11 1 0 0.652914 -1.843920 2.378088 12 1 0 0.862348 0.632768 2.181368 13 1 0 -1.731647 2.706103 0.444303 14 1 0 -0.496370 2.667423 1.754319 15 1 0 -2.867696 0.024504 -1.957267 16 1 0 -2.743176 1.597940 -1.084023 17 16 0 1.623727 0.034672 -0.442873 18 8 0 0.747548 -0.851550 -1.225366 19 8 0 1.962653 1.407657 -0.628348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392884 0.000000 3 C 1.487697 2.489414 0.000000 4 C 2.511139 2.883596 1.486981 0.000000 5 C 2.750711 2.418961 2.505277 1.479420 0.000000 6 C 2.401979 1.409991 2.866670 2.478441 1.387265 7 C 2.458620 3.658674 1.339979 2.498404 3.771428 8 C 3.774698 4.204124 2.490602 1.341378 2.460888 9 H 1.091727 2.167240 2.211464 3.488111 3.828283 10 H 2.161097 1.084434 3.462678 3.964556 3.400425 11 H 3.387854 2.164645 3.953008 3.454895 2.156151 12 H 3.837282 3.411220 3.481613 2.192007 1.090442 13 H 4.232239 4.902144 2.778965 2.138103 3.466970 14 H 4.645608 4.855405 3.488869 2.134578 2.729073 15 H 2.722729 4.021646 2.135890 3.495995 4.640787 16 H 3.467690 4.575584 2.135780 2.789093 4.232339 17 S 2.944755 3.136049 3.042219 2.729580 2.325931 18 O 1.917756 2.482712 2.498680 2.945757 2.871468 19 O 4.025293 4.401963 3.641868 3.050548 2.994800 6 7 8 9 10 6 C 0.000000 7 C 4.184004 0.000000 8 C 3.660950 2.975966 0.000000 9 H 3.397357 2.688220 4.668877 0.000000 10 H 2.170863 4.507224 5.277513 2.513253 0.000000 11 H 1.090420 5.261953 4.514442 4.296927 2.494168 12 H 2.155555 4.664105 2.668763 4.908725 4.306589 13 H 4.574743 2.745471 1.079602 4.965397 5.959067 14 H 4.032032 4.055992 1.080036 5.607410 5.909455 15 H 4.831217 1.080624 4.056527 2.505431 4.681641 16 H 4.885959 1.081562 2.746679 3.767777 5.483213 17 S 2.835101 4.105196 3.635287 3.630446 3.939386 18 O 2.897214 3.440279 4.085362 2.297487 3.155354 19 O 3.937859 4.452242 3.440678 4.694695 5.295410 11 12 13 14 15 11 H 0.000000 12 H 2.493299 0.000000 13 H 5.488931 3.747656 0.000000 14 H 4.697037 2.483608 1.800985 0.000000 15 H 5.889059 5.604598 3.774800 5.136543 0.000000 16 H 5.946936 4.959248 2.141727 3.774668 1.803818 17 S 3.525536 2.797152 4.379744 4.031606 4.739871 18 O 3.738802 3.717825 4.646622 4.775880 3.791193 19 O 4.618098 3.115386 4.060098 3.648412 5.197250 16 17 18 19 16 H 0.000000 17 S 4.682385 0.000000 18 O 4.266748 1.471521 0.000000 19 O 4.731667 1.426310 2.633805 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 0.904141 1.391127 -0.536619 2 6 0 0.395265 2.055951 0.576566 3 6 0 1.419561 0.003276 -0.390143 4 6 0 0.775668 -0.800482 0.682465 5 6 0 -0.270049 -0.096653 1.456921 6 6 0 -0.216372 1.283619 1.585266 7 6 0 2.404986 -0.447467 -1.178375 8 6 0 1.115631 -2.068339 0.958611 9 1 0 1.196522 1.940190 -1.433787 10 1 0 0.332072 3.138302 0.599363 11 1 0 -0.746052 1.785067 2.395825 12 1 0 -0.820792 -0.697838 2.181022 13 1 0 1.878206 -2.614006 0.423569 14 1 0 0.645692 -2.652286 1.736197 15 1 0 2.861011 0.143061 -1.960082 16 1 0 2.824361 -1.441198 -1.098372 17 16 0 -1.619679 -0.122820 -0.437221 18 8 0 -0.794862 0.815530 -1.214750 19 8 0 -1.883781 -1.510825 -0.632293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953596 1.1017837 0.9365096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44350 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30767 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02837 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13392 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23893 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345801 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005725 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 4.319844 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358026 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856828 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863389 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832249 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 0.841045 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838985 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838870 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830033 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610770 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 6.612413 Mulliken charges: 1 1 C 0.122701 2 C -0.339670 3 C -0.021896 4 C 0.069522 5 C -0.345801 6 C -0.005725 7 C -0.319844 8 C -0.358026 9 H 0.143172 10 H 0.166721 11 H 0.136611 12 H 0.167751 13 H 0.158955 14 H 0.161015 15 H 0.156600 16 H 0.161130 17 S 1.169967 18 O -0.610770 19 O -0.612413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265873 2 C -0.172949 3 C -0.021896 4 C 0.069522 5 C -0.178050 6 C 0.130886 7 C -0.002114 8 C -0.038055 17 S 1.169967 18 O -0.610770 19 O -0.612413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6181 Y= 1.0771 Z= 1.4847 Tot= 1.9356 N-N= 3.495560939172D+02 E-N=-6.274456847762D+02 KE=-3.453934998193D+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,-0.9789805367,-1.3388409135,-0.54755192 85|C,-0.5049376562,-2.0386760354,0.5595344766|C,-1.4177737873,0.073879 9451,-0.3896853731|C,-0.729015269,0.8333601477,0.6873070302|C,0.278299 5371,0.0678807443,1.4541450918|C,0.1497795796,-1.3083408852,1.57246564 04|C,-2.3786952511,0.5834765407,-1.1722989055|C,-0.9988990826,2.115749 1391,0.9735514814|H,-1.3025433404,-1.8644585831,-1.4480519832|H,-0.500 7390164,-3.1230025347,0.5742287773|H,0.6529138036,-1.8439197906,2.3780 880413|H,0.862347775,0.6327675442,2.1813681981|H,-1.7316472232,2.70610 25418,0.4443026739|H,-0.4963703688,2.6674233079,1.7543185609|H,-2.8676 964004,0.0245043402,-1.9572673987|H,-2.7431761901,1.5979401846,-1.0840 233271|S,1.6237271574,0.0346717073,-0.4428732896|O,0.7475483049,-0.851 5502611,-1.2253664307|O,1.9626529647,1.4076568609,-0.6283483353||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0095355|RMSD=9.238e-009|RMSF=1.298e -005|Dipole=-0.264784,-0.4142532,0.5815683|PG=C01 [X(C8H8O2S1)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 16:59:48 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\cisbutadieneEXOTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9789805367,-1.3388409135,-0.5475519285 C,0,-0.5049376562,-2.0386760354,0.5595344766 C,0,-1.4177737873,0.0738799451,-0.3896853731 C,0,-0.729015269,0.8333601477,0.6873070302 C,0,0.2782995371,0.0678807443,1.4541450918 C,0,0.1497795796,-1.3083408852,1.5724656404 C,0,-2.3786952511,0.5834765407,-1.1722989055 C,0,-0.9988990826,2.1157491391,0.9735514814 H,0,-1.3025433404,-1.8644585831,-1.4480519832 H,0,-0.5007390164,-3.1230025347,0.5742287773 H,0,0.6529138036,-1.8439197906,2.3780880413 H,0,0.862347775,0.6327675442,2.1813681981 H,0,-1.7316472232,2.7061025418,0.4443026739 H,0,-0.4963703688,2.6674233079,1.7543185609 H,0,-2.8676964004,0.0245043402,-1.9572673987 H,0,-2.7431761901,1.5979401846,-1.0840233271 S,0,1.6237271574,0.0346717073,-0.4428732896 O,0,0.7475483049,-0.8515502611,-1.2253664307 O,0,1.9626529647,1.4076568609,-0.6283483353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4877 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.9178 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.41 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.548 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.9682 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 95.8653 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 117.2132 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 93.5405 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 95.6025 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 117.9548 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 120.9623 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 120.4235 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 115.1666 calculate D2E/DX2 analytically ! ! A11 A(1,3,7) 120.7086 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 124.1208 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2475 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 123.3435 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 121.4025 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6322 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2525 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.441 calculate D2E/DX2 analytically ! ! A19 A(2,6,5) 119.7089 calculate D2E/DX2 analytically ! ! A20 A(2,6,11) 119.3804 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.4991 calculate D2E/DX2 analytically ! ! A22 A(3,7,15) 123.5074 calculate D2E/DX2 analytically ! ! A23 A(3,7,16) 123.4154 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(4,8,13) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(4,8,14) 123.2971 calculate D2E/DX2 analytically ! ! A27 A(13,8,14) 113.009 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6979 calculate D2E/DX2 analytically ! ! A29 A(1,18,17) 120.0751 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -30.4685 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 158.8005 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 167.1206 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -3.6104 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,6) 66.9777 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) -103.7533 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 29.3345 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,7) -149.9631 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -167.6051 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,7) 13.0973 calculate D2E/DX2 analytically ! ! D11 D(18,1,3,4) -69.4528 calculate D2E/DX2 analytically ! ! D12 D(18,1,3,7) 111.2496 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) -64.2556 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,17) 55.9465 calculate D2E/DX2 analytically ! ! D15 D(9,1,18,17) 173.7504 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) 1.2748 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,11) -171.4011 calculate D2E/DX2 analytically ! ! D18 D(10,2,6,5) 172.0578 calculate D2E/DX2 analytically ! ! D19 D(10,2,6,11) -0.618 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,5) -0.7451 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) -179.8284 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) 178.5255 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,8) -0.5579 calculate D2E/DX2 analytically ! ! D24 D(1,3,7,15) -1.2373 calculate D2E/DX2 analytically ! ! D25 D(1,3,7,16) 178.8843 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,15) 179.5307 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,16) -0.3478 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2846 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.2085 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) 151.8182 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,12) -6.6887 calculate D2E/DX2 analytically ! ! D32 D(3,4,8,13) -0.4291 calculate D2E/DX2 analytically ! ! D33 D(3,4,8,14) -179.8374 calculate D2E/DX2 analytically ! ! D34 D(5,4,8,13) -179.4577 calculate D2E/DX2 analytically ! ! D35 D(5,4,8,14) 1.134 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,2) 28.166 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,11) -159.2415 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,2) -174.2381 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,11) -1.6455 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,1) -105.7157 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 -0.978981 -1.338841 -0.547552 2 6 0 -0.504938 -2.038676 0.559534 3 6 0 -1.417774 0.073880 -0.389685 4 6 0 -0.729015 0.833360 0.687307 5 6 0 0.278300 0.067881 1.454145 6 6 0 0.149780 -1.308341 1.572466 7 6 0 -2.378695 0.583477 -1.172299 8 6 0 -0.998899 2.115749 0.973551 9 1 0 -1.302543 -1.864459 -1.448052 10 1 0 -0.500739 -3.123003 0.574229 11 1 0 0.652914 -1.843920 2.378088 12 1 0 0.862348 0.632768 2.181368 13 1 0 -1.731647 2.706103 0.444303 14 1 0 -0.496370 2.667423 1.754319 15 1 0 -2.867696 0.024504 -1.957267 16 1 0 -2.743176 1.597940 -1.084023 17 16 0 1.623727 0.034672 -0.442873 18 8 0 0.747548 -0.851550 -1.225366 19 8 0 1.962653 1.407657 -0.628348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392884 0.000000 3 C 1.487697 2.489414 0.000000 4 C 2.511139 2.883596 1.486981 0.000000 5 C 2.750711 2.418961 2.505277 1.479420 0.000000 6 C 2.401979 1.409991 2.866670 2.478441 1.387265 7 C 2.458620 3.658674 1.339979 2.498404 3.771428 8 C 3.774698 4.204124 2.490602 1.341378 2.460888 9 H 1.091727 2.167240 2.211464 3.488111 3.828283 10 H 2.161097 1.084434 3.462678 3.964556 3.400425 11 H 3.387854 2.164645 3.953008 3.454895 2.156151 12 H 3.837282 3.411220 3.481613 2.192007 1.090442 13 H 4.232239 4.902144 2.778965 2.138103 3.466970 14 H 4.645608 4.855405 3.488869 2.134578 2.729073 15 H 2.722729 4.021646 2.135890 3.495995 4.640787 16 H 3.467690 4.575584 2.135780 2.789093 4.232339 17 S 2.944755 3.136049 3.042219 2.729580 2.325931 18 O 1.917756 2.482712 2.498680 2.945757 2.871468 19 O 4.025293 4.401963 3.641868 3.050548 2.994800 6 7 8 9 10 6 C 0.000000 7 C 4.184004 0.000000 8 C 3.660950 2.975966 0.000000 9 H 3.397357 2.688220 4.668877 0.000000 10 H 2.170863 4.507224 5.277513 2.513253 0.000000 11 H 1.090420 5.261953 4.514442 4.296927 2.494168 12 H 2.155555 4.664105 2.668763 4.908725 4.306589 13 H 4.574743 2.745471 1.079602 4.965397 5.959067 14 H 4.032032 4.055992 1.080036 5.607410 5.909455 15 H 4.831217 1.080624 4.056527 2.505431 4.681641 16 H 4.885959 1.081562 2.746679 3.767777 5.483213 17 S 2.835101 4.105196 3.635287 3.630446 3.939386 18 O 2.897214 3.440279 4.085362 2.297487 3.155354 19 O 3.937859 4.452242 3.440678 4.694695 5.295410 11 12 13 14 15 11 H 0.000000 12 H 2.493299 0.000000 13 H 5.488931 3.747656 0.000000 14 H 4.697037 2.483608 1.800985 0.000000 15 H 5.889059 5.604598 3.774800 5.136543 0.000000 16 H 5.946936 4.959248 2.141727 3.774668 1.803818 17 S 3.525536 2.797152 4.379744 4.031606 4.739871 18 O 3.738802 3.717825 4.646622 4.775880 3.791193 19 O 4.618098 3.115386 4.060098 3.648412 5.197250 16 17 18 19 16 H 0.000000 17 S 4.682385 0.000000 18 O 4.266748 1.471521 0.000000 19 O 4.731667 1.426310 2.633805 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 0.904141 1.391127 -0.536619 2 6 0 0.395265 2.055951 0.576566 3 6 0 1.419561 0.003276 -0.390143 4 6 0 0.775668 -0.800482 0.682465 5 6 0 -0.270049 -0.096653 1.456921 6 6 0 -0.216372 1.283619 1.585266 7 6 0 2.404986 -0.447467 -1.178375 8 6 0 1.115631 -2.068339 0.958611 9 1 0 1.196522 1.940190 -1.433787 10 1 0 0.332072 3.138302 0.599363 11 1 0 -0.746052 1.785067 2.395825 12 1 0 -0.820792 -0.697838 2.181022 13 1 0 1.878206 -2.614006 0.423569 14 1 0 0.645692 -2.652286 1.736197 15 1 0 2.861011 0.143061 -1.960082 16 1 0 2.824361 -1.441198 -1.098372 17 16 0 -1.619679 -0.122820 -0.437221 18 8 0 -0.794862 0.815530 -1.214750 19 8 0 -1.883781 -1.510825 -0.632293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953596 1.1017837 0.9365096 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5560939172 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\cisbutadieneEXOTS.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) = 0.953546475756E-02 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.79D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44350 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30767 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02837 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13392 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23893 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877299 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345801 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005725 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 4.319844 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358026 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856828 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863389 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832249 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 0.841045 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838985 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838870 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830033 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610770 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 6.612413 Mulliken charges: 1 1 C 0.122701 2 C -0.339670 3 C -0.021896 4 C 0.069522 5 C -0.345801 6 C -0.005725 7 C -0.319844 8 C -0.358026 9 H 0.143172 10 H 0.166721 11 H 0.136611 12 H 0.167751 13 H 0.158955 14 H 0.161015 15 H 0.156600 16 H 0.161130 17 S 1.169967 18 O -0.610770 19 O -0.612413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265873 2 C -0.172949 3 C -0.021896 4 C 0.069522 5 C -0.178050 6 C 0.130886 7 C -0.002114 8 C -0.038055 17 S 1.169967 18 O -0.610770 19 O -0.612413 APT charges: 1 1 C 0.317382 2 C -0.749072 3 C -0.021324 4 C 0.124544 5 C -0.604824 6 C 0.315930 7 C -0.384173 8 C -0.441896 9 H 0.142621 10 H 0.217126 11 H 0.156120 12 H 0.180112 13 H 0.158398 14 H 0.213618 15 H 0.211953 16 H 0.162699 17 S 1.197173 18 O -0.518300 19 O -0.678084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460004 2 C -0.531945 3 C -0.021324 4 C 0.124544 5 C -0.424712 6 C 0.472050 7 C -0.009521 8 C -0.069880 17 S 1.197173 18 O -0.518300 19 O -0.678084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6181 Y= 1.0771 Z= 1.4847 Tot= 1.9356 N-N= 3.495560939172D+02 E-N=-6.274456848002D+02 KE=-3.453934998293D+01 Exact polarizability: 93.851 11.217 130.085 -19.077 -6.218 92.219 Approx polarizability: 69.754 17.933 123.305 -17.774 -5.505 75.230 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.9915 -1.1204 -1.0329 -0.0785 0.0437 0.5231 Low frequencies --- 1.8402 53.3969 97.6221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.8867863 14.0192368 46.6058659 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.9915 53.3968 97.6221 Red. masses -- 9.3140 4.0848 6.4766 Frc consts -- 1.2802 0.0069 0.0364 IR Inten -- 36.8280 0.2385 1.9949 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.19 0.24 -0.02 0.00 -0.06 0.02 -0.01 0.03 2 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 3 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 5 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 6 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 7 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 8 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 9 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 10 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 11 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 12 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 13 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.16 0.24 14 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 0.38 0.05 0.17 15 1 0.03 0.00 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 16 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 17 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 18 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 19 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 4 5 6 A A A Frequencies -- 146.6578 181.1895 222.2180 Red. masses -- 6.8128 10.3003 5.5566 Frc consts -- 0.0863 0.1992 0.1617 IR Inten -- 5.2172 0.3187 14.9203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.12 -0.05 0.06 0.00 -0.22 -0.10 -0.07 2 6 0.08 -0.05 -0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 3 6 0.01 -0.07 -0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 4 6 0.04 -0.04 0.01 0.02 0.10 0.08 0.06 -0.05 0.12 5 6 0.06 -0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 6 6 0.12 -0.01 -0.04 0.12 0.16 0.09 0.03 -0.02 0.09 7 6 0.20 0.00 0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 8 6 0.14 0.02 0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 9 1 -0.12 -0.16 -0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 10 1 0.10 -0.04 -0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 11 1 0.18 0.04 -0.03 0.20 0.18 0.12 0.07 0.00 0.10 12 1 0.07 0.03 0.04 0.18 0.20 0.24 0.30 -0.02 0.34 13 1 0.16 0.01 0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 14 1 0.21 0.07 0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 15 1 0.24 -0.01 0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 16 1 0.32 0.06 0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 17 16 -0.14 0.01 0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 -0.25 0.14 0.13 0.14 -0.13 0.12 0.04 0.03 -0.16 19 8 0.00 0.03 -0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.03 7 8 9 A A A Frequencies -- 252.8141 296.5753 327.8659 Red. masses -- 4.6267 11.4249 3.0672 Frc consts -- 0.1742 0.5921 0.1943 IR Inten -- 13.9005 40.5114 16.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 2 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 3 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 4 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 5 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 6 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 7 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 8 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 9 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 10 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 11 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 12 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 13 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 14 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 15 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 16 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 19 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 335.0526 401.4714 427.4668 Red. masses -- 7.2943 2.5835 3.0198 Frc consts -- 0.4825 0.2453 0.3251 IR Inten -- 72.1532 0.0325 2.6756 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 2 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 3 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 4 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 5 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 6 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 7 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 8 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 9 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 10 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 11 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 12 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 13 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 14 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 15 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 16 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 19 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3165 490.9909 550.1043 Red. masses -- 2.7446 3.6153 3.3724 Frc consts -- 0.3352 0.5135 0.6013 IR Inten -- 7.1781 3.2454 3.2705 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 2 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 3 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 4 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 5 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 6 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 7 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 8 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 9 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 10 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 11 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 12 1 -0.08 0.10 -0.02 0.16 -0.03 -0.05 0.02 0.13 -0.17 13 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 14 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 15 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 16 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8094 603.7357 720.9621 Red. masses -- 1.1846 1.4055 3.5497 Frc consts -- 0.2486 0.3018 1.0871 IR Inten -- 5.4484 5.3342 5.5917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.02 0.00 -0.07 -0.07 -0.03 0.02 2 6 0.02 0.02 0.02 0.04 -0.05 -0.02 0.04 0.05 0.02 3 6 0.00 -0.01 -0.01 0.05 0.06 0.07 0.24 0.09 0.20 4 6 -0.02 -0.02 -0.04 0.04 0.05 0.06 -0.22 -0.08 -0.20 5 6 0.06 0.02 0.04 -0.03 -0.05 0.03 0.02 -0.03 0.07 6 6 -0.04 0.02 -0.01 0.01 -0.05 -0.03 -0.02 -0.02 -0.07 7 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 -0.03 8 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 0.01 9 1 -0.08 -0.02 -0.01 -0.13 -0.04 -0.13 -0.32 -0.15 -0.14 10 1 0.13 0.02 0.04 0.03 -0.05 0.02 0.10 0.05 0.05 11 1 -0.11 0.02 -0.05 -0.01 0.00 -0.07 -0.06 -0.02 -0.09 12 1 0.15 0.03 0.12 -0.08 -0.05 -0.02 0.27 0.03 0.31 13 1 0.43 0.19 0.42 -0.21 -0.07 -0.19 -0.03 0.02 -0.03 14 1 -0.39 -0.18 -0.36 0.12 0.09 0.13 0.30 0.17 0.30 15 1 0.24 0.09 0.20 0.37 0.21 0.38 -0.30 -0.16 -0.31 16 1 -0.20 -0.12 -0.20 -0.48 -0.21 -0.43 0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3245 823.6089 840.7331 Red. masses -- 1.4030 5.1094 2.8432 Frc consts -- 0.5021 2.0420 1.1841 IR Inten -- 112.3172 0.7745 1.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 2 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 3 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 4 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 6 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 7 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 8 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 9 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 10 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 11 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 12 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 13 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 14 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 15 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 16 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.0985 916.8002 947.1477 Red. masses -- 2.6360 1.4186 1.5577 Frc consts -- 1.1382 0.7025 0.8233 IR Inten -- 6.6087 2.7808 7.9011 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 2 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 3 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 4 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 5 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 6 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 7 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 8 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 9 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 10 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 11 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 12 1 -0.03 0.06 0.10 0.56 0.07 0.47 -0.18 0.02 -0.04 13 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 14 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 15 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 16 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 17 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.10 0.15 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8954 980.5229 989.3939 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4792 2.6565 47.8478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 2 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 3 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 4 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 5 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 8 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 9 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 10 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 11 1 -0.23 -0.15 -0.10 0.53 -0.09 0.39 0.24 -0.01 0.14 12 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 13 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 14 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 15 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 16 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5596 1039.6180 1138.6397 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0610 102.8752 7.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 3 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 4 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 7 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 8 6 -0.11 -0.05 -0.11 0.04 0.02 0.03 0.01 0.01 -0.02 9 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 10 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 11 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 12 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 13 1 0.45 0.20 0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 14 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 15 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 16 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1777 1168.0606 1182.6647 Red. masses -- 1.4811 9.6109 1.0942 Frc consts -- 1.1464 7.7258 0.9017 IR Inten -- 31.9861 180.9683 7.8327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.08 -0.09 0.00 -0.03 -0.01 0.00 0.03 2 6 0.00 -0.02 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 3 6 0.00 0.09 -0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 4 6 0.06 0.00 -0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 5 6 -0.05 -0.04 0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 6 6 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 7 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 0.00 0.01 0.00 8 6 -0.03 -0.03 0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 9 1 -0.20 0.35 0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 10 1 0.28 0.01 -0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 11 1 0.14 0.44 -0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 12 1 0.07 -0.23 -0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 13 1 0.01 0.08 -0.05 0.03 0.00 0.03 0.01 0.04 -0.03 14 1 0.11 -0.18 -0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 15 1 -0.15 0.16 0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 16 1 0.07 0.02 -0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 17 16 0.01 0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 19 8 -0.01 -0.04 -0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9642 1305.8601 1328.8524 Red. masses -- 1.3948 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6735 15.7795 19.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 2 6 0.00 0.02 -0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 3 6 0.01 -0.11 0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 4 6 -0.08 0.00 0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 5 6 0.03 0.01 -0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 6 6 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 7 6 0.01 0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 8 6 0.02 0.02 -0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 9 1 -0.25 0.55 0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 10 1 -0.02 0.02 0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 11 1 0.02 0.04 -0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 12 1 0.30 -0.56 -0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 13 1 -0.01 -0.08 0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 14 1 -0.08 0.13 0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 15 1 0.11 -0.11 -0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 16 1 -0.07 -0.02 0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5148 1371.1240 1433.9643 Red. masses -- 1.3757 2.4256 4.2649 Frc consts -- 1.4653 2.6867 5.1670 IR Inten -- 4.7608 26.3604 10.2372 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 2 6 0.02 0.00 -0.05 -0.01 -0.04 0.02 -0.04 -0.21 0.04 3 6 -0.03 0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 4 6 0.05 -0.03 -0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 5 6 -0.05 0.03 0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 6 6 0.01 0.04 -0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 7 6 -0.04 0.01 0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 8 6 0.01 -0.05 0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 9 1 -0.08 0.13 0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 10 1 -0.13 -0.02 0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 11 1 -0.09 -0.26 0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 12 1 0.05 -0.13 -0.03 0.22 -0.33 -0.18 0.17 -0.31 -0.20 13 1 0.10 0.34 -0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 14 1 -0.24 0.27 0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 15 1 0.23 -0.33 -0.07 -0.26 0.36 0.07 0.00 0.01 0.00 16 1 0.28 0.12 -0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2291 1600.3241 1761.1605 Red. masses -- 9.7006 8.6310 9.9170 Frc consts -- 12.7097 13.0235 18.1230 IR Inten -- 233.1690 50.8149 3.2656 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 2 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 3 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 4 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 5 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 6 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 7 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 8 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 9 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 10 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 11 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 12 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 13 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 14 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 15 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 16 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6524 2723.0391 2728.1391 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0452 4.7818 4.8015 IR Inten -- 3.6720 37.0022 40.8717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 8 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 9 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 10 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 12 1 -0.04 0.01 0.03 -0.01 -0.01 0.02 -0.06 -0.07 0.08 13 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 14 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 15 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 16 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 -- 2736.0898 2743.3594 2753.0386 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7333 4.7445 4.7933 IR Inten -- 96.2112 23.7658 127.2425 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 6 6 0.00 0.00 0.00 0.03 -0.03 -0.04 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 0.00 0.01 0.01 0.00 0.00 9 1 -0.26 -0.48 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 10 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 11 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 12 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.44 0.53 13 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 14 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 15 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0506 2779.5105 2788.2645 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3990 220.5309 122.7391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 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 -0.01 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 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 9 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 10 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 11 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 12 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 13 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.42 -0.30 -0.30 14 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 15 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 16 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 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 -- 1393.235681638.017721927.09313 X 0.99024 -0.11598 -0.07726 Y 0.11447 0.99314 -0.02376 Z 0.07949 0.01469 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05288 0.04495 Rotational constants (GHZ): 1.29536 1.10178 0.93651 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36997 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.83 140.46 211.01 260.69 319.72 (Kelvin) 363.74 426.71 471.73 482.07 577.63 615.03 655.10 706.43 791.48 858.67 868.64 1037.30 1121.27 1184.99 1209.63 1231.73 1319.07 1362.73 1366.69 1410.75 1423.52 1479.87 1495.78 1638.25 1649.09 1680.58 1701.59 1789.78 1878.84 1911.92 1934.45 1972.74 2063.15 2145.54 2302.51 2533.91 2543.25 3917.84 3925.18 3936.62 3947.08 3961.00 3986.92 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115948D-43 -43.935735 -101.165769 Total V=0 0.276567D+17 16.441800 37.858643 Vib (Bot) 0.180419D-57 -57.743719 -132.959826 Vib (Bot) 1 0.387013D+01 0.587726 1.353288 Vib (Bot) 2 0.210322D+01 0.322885 0.743471 Vib (Bot) 3 0.138392D+01 0.141111 0.324919 Vib (Bot) 4 0.110806D+01 0.044562 0.102607 Vib (Bot) 5 0.889303D+00 -0.050950 -0.117318 Vib (Bot) 6 0.770963D+00 -0.112966 -0.260115 Vib (Bot) 7 0.642473D+00 -0.192145 -0.442430 Vib (Bot) 8 0.570632D+00 -0.243644 -0.561010 Vib (Bot) 9 0.555921D+00 -0.254987 -0.587130 Vib (Bot) 10 0.443479D+00 -0.353127 -0.813104 Vib (Bot) 11 0.408412D+00 -0.388902 -0.895479 Vib (Bot) 12 0.375004D+00 -0.425965 -0.980820 Vib (Bot) 13 0.337404D+00 -0.471849 -1.086473 Vib (Bot) 14 0.285249D+00 -0.544776 -1.254392 Vib (Bot) 15 0.251017D+00 -0.600296 -1.382233 Vib (Bot) 16 0.246376D+00 -0.608402 -1.400898 Vib (V=0) 0.430345D+03 2.633816 6.064587 Vib (V=0) 1 0.440229D+01 0.643679 1.482126 Vib (V=0) 2 0.266184D+01 0.425182 0.979017 Vib (V=0) 3 0.197147D+01 0.294791 0.678781 Vib (V=0) 4 0.171564D+01 0.234427 0.539788 Vib (V=0) 5 0.152023D+01 0.181908 0.418858 Vib (V=0) 6 0.141890D+01 0.151953 0.349885 Vib (V=0) 7 0.131411D+01 0.118631 0.273158 Vib (V=0) 8 0.125870D+01 0.099921 0.230077 Vib (V=0) 9 0.124769D+01 0.096108 0.221298 Vib (V=0) 10 0.116834D+01 0.067568 0.155581 Vib (V=0) 11 0.114560D+01 0.059033 0.135929 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110319D+01 0.042651 0.098209 Vib (V=0) 14 0.107564D+01 0.031669 0.072920 Vib (V=0) 15 0.105947D+01 0.025090 0.057771 Vib (V=0) 16 0.105741D+01 0.024242 0.055818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750705D+06 5.875469 13.528768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008613 -0.000011894 -0.000023702 2 6 -0.000016442 0.000006171 0.000021520 3 6 0.000008403 -0.000009857 0.000013395 4 6 -0.000004819 0.000003470 0.000000973 5 6 -0.000004471 0.000023029 -0.000019107 6 6 0.000000408 -0.000004370 0.000006056 7 6 0.000001135 0.000000535 -0.000002714 8 6 -0.000001890 0.000001009 0.000001943 9 1 0.000005881 0.000003728 0.000001443 10 1 0.000004510 -0.000001777 -0.000003591 11 1 0.000004427 -0.000001003 -0.000002332 12 1 0.000001270 -0.000000703 -0.000002247 13 1 0.000000323 0.000000183 0.000000221 14 1 -0.000000512 -0.000000081 -0.000000190 15 1 -0.000000274 -0.000000161 -0.000000394 16 1 -0.000000241 0.000000654 0.000000152 17 16 0.000057905 -0.000017764 0.000002105 18 8 -0.000044298 0.000010131 -0.000010967 19 8 -0.000019928 -0.000001299 0.000017435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057905 RMS 0.000012980 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051195 RMS 0.000011422 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 --- -0.07499 0.00215 0.01082 0.01161 0.01250 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02070 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05440 0.07220 0.07902 0.08500 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18493 0.22364 0.25906 0.26454 0.26828 Eigenvalues --- 0.26898 0.27049 0.27602 0.27924 0.28068 Eigenvalues --- 0.28540 0.36632 0.37089 0.39170 0.44804 Eigenvalues --- 0.50193 0.53857 0.62492 0.75610 0.76644 Eigenvalues --- 0.81659 Eigenvectors required to have negative eigenvalues: R4 R18 D28 D36 R5 1 0.76456 -0.23253 0.18919 -0.18348 0.16935 D37 R1 R11 D1 D30 1 -0.16462 -0.16228 -0.15564 0.15022 0.14113 Angle between quadratic step and forces= 54.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032665 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00000 0.00000 -0.00003 -0.00003 2.63214 R2 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81132 R3 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R4 3.62403 -0.00001 0.00000 0.00022 0.00022 3.62425 R5 2.66450 0.00001 0.00000 0.00004 0.00004 2.66454 R6 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R7 2.80999 -0.00001 0.00000 -0.00001 -0.00001 2.80997 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79570 -0.00001 0.00000 -0.00002 -0.00002 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62155 0.00002 0.00000 -0.00003 -0.00003 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 R19 2.69534 -0.00001 0.00000 0.00001 0.00001 2.69534 A1 2.08651 -0.00001 0.00000 -0.00004 -0.00004 2.08647 A2 2.11129 0.00002 0.00000 0.00005 0.00005 2.11134 A3 1.67317 -0.00001 0.00000 0.00023 0.00023 1.67339 A4 2.04576 -0.00001 0.00000 0.00004 0.00004 2.04579 A5 1.63259 0.00001 0.00000 -0.00024 -0.00024 1.63235 A6 1.66858 0.00000 0.00000 -0.00017 -0.00017 1.66841 A7 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A8 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A9 2.10179 0.00001 0.00000 -0.00003 -0.00003 2.10176 A10 2.01004 0.00002 0.00000 0.00004 0.00004 2.01007 A11 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10675 A12 2.16632 -0.00001 0.00000 -0.00002 -0.00002 2.16630 A13 2.01145 -0.00001 0.00000 -0.00001 -0.00001 2.01144 A14 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 A15 2.11887 0.00001 0.00000 -0.00001 -0.00001 2.11887 A16 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10209 0.00000 0.00000 0.00003 0.00003 2.10212 A19 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08930 A20 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A21 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00001 0.00000 -0.00003 -0.00003 2.28108 A29 2.09571 -0.00001 0.00000 0.00012 0.00012 2.09583 D1 -0.53178 0.00000 0.00000 -0.00004 -0.00004 -0.53181 D2 2.77159 0.00000 0.00000 0.00018 0.00018 2.77177 D3 2.91680 0.00000 0.00000 -0.00023 -0.00023 2.91657 D4 -0.06301 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D5 1.16898 0.00000 0.00000 -0.00018 -0.00018 1.16880 D6 -1.81084 0.00001 0.00000 0.00004 0.00004 -1.81080 D7 0.51198 0.00000 0.00000 -0.00004 -0.00004 0.51195 D8 -2.61735 0.00000 0.00000 -0.00013 -0.00013 -2.61748 D9 -2.92526 0.00001 0.00000 0.00016 0.00016 -2.92510 D10 0.22859 0.00000 0.00000 0.00006 0.00006 0.22865 D11 -1.21218 0.00001 0.00000 -0.00016 -0.00016 -1.21234 D12 1.94167 0.00001 0.00000 -0.00025 -0.00025 1.94142 D13 -1.12147 0.00005 0.00000 0.00110 0.00110 -1.12038 D14 0.97645 0.00004 0.00000 0.00105 0.00105 0.97750 D15 3.03252 0.00003 0.00000 0.00103 0.00103 3.03355 D16 0.02225 0.00001 0.00000 0.00008 0.00008 0.02233 D17 -2.99151 0.00001 0.00000 0.00020 0.00020 -2.99131 D18 3.00298 0.00000 0.00000 -0.00014 -0.00014 3.00284 D19 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D20 -0.01300 0.00001 0.00000 0.00006 0.00006 -0.01294 D21 -3.13860 0.00000 0.00000 0.00012 0.00012 -3.13848 D22 3.11586 0.00001 0.00000 0.00016 0.00016 3.11602 D23 -0.00974 0.00000 0.00000 0.00022 0.00022 -0.00952 D24 -0.02159 0.00000 0.00000 0.00007 0.00007 -0.02153 D25 3.12212 0.00000 0.00000 0.00006 0.00006 3.12218 D26 3.13340 0.00000 0.00000 -0.00004 -0.00004 3.13336 D27 -0.00607 0.00000 0.00000 -0.00005 -0.00005 -0.00612 D28 -0.47621 -0.00001 0.00000 -0.00005 -0.00005 -0.47625 D29 3.04051 0.00000 0.00000 -0.00016 -0.00016 3.04035 D30 2.64973 0.00000 0.00000 -0.00010 -0.00010 2.64963 D31 -0.11674 0.00000 0.00000 -0.00021 -0.00021 -0.11695 D32 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D33 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D34 -3.13213 0.00000 0.00000 0.00005 0.00005 -3.13208 D35 0.01979 0.00000 0.00000 0.00006 0.00006 0.01985 D36 0.49159 0.00000 0.00000 -0.00003 -0.00003 0.49156 D37 -2.77929 0.00000 0.00000 -0.00016 -0.00016 -2.77944 D38 -3.04103 0.00000 0.00000 0.00008 0.00008 -3.04095 D39 -0.02872 0.00000 0.00000 -0.00005 -0.00005 -0.02877 D40 -1.84509 0.00005 0.00000 0.00014 0.00014 -1.84494 Item Value Threshold Converged? 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SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 20 16:59:56 2017.