Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6400. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55016 -1.1169 0.26262 C 1.48529 -1.3924 -0.52745 C 0.51512 -0.36221 -0.89067 C 0.73425 0.98246 -0.37162 C 1.88022 1.20619 0.50036 C 2.755 0.21447 0.79329 H -1.2268 0.0275 -2.11296 H 3.27813 -1.88429 0.52563 H 1.31628 -2.39314 -0.92313 C -0.62925 -0.69395 -1.57262 C -0.19609 1.97343 -0.56908 H 2.01081 2.21266 0.89891 H 3.62043 0.38148 1.43033 H -0.90801 1.97413 -1.38837 S -2.06647 -0.28622 0.30572 O -1.81375 -1.35772 1.20796 O -1.7611 1.13239 0.39531 H -0.83339 -1.71179 -1.87416 H -0.16327 2.90907 -0.02288 Add virtual bond connecting atoms O17 and C11 Dist= 3.82D+00. Add virtual bond connecting atoms O17 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4478 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.461 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4579 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3735 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3545 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.081 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0216 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1489 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4234 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8074 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5146 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6774 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.584 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3854 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0304 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5186 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4411 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6686 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2174 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.8275 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5239 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6601 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.04 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.296 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1764 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9387 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8837 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2014 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.5673 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6072 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5904 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 98.9531 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 121.9954 calculate D2E/DX2 analytically ! ! A25 A(14,11,19) 113.5584 calculate D2E/DX2 analytically ! ! A26 A(17,11,19) 98.1739 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.1609 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 122.6265 calculate D2E/DX2 analytically ! ! A29 A(14,17,15) 114.4844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3415 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4458 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3592 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1866 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4322 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8986 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2797 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0723 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.0457 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7408 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1411 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.5843 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0866 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.4439 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0584 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -161.4979 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -1.2301 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 25.6747 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -174.0575 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3017 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.4149 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8277 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.889 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -24.6292 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 61.0966 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.6502 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 163.0414 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -111.2328 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.6792 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4231 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9735 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3239 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2796 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) -40.0569 calculate D2E/DX2 analytically ! ! D36 D(19,11,17,15) -164.426 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 101.2092 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,14) 134.2084 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550156 -1.116899 0.262620 2 6 0 1.485287 -1.392395 -0.527454 3 6 0 0.515118 -0.362214 -0.890674 4 6 0 0.734245 0.982463 -0.371623 5 6 0 1.880222 1.206193 0.500363 6 6 0 2.754996 0.214466 0.793293 7 1 0 -1.226799 0.027502 -2.112957 8 1 0 3.278133 -1.884288 0.525626 9 1 0 1.316275 -2.393137 -0.923129 10 6 0 -0.629247 -0.693950 -1.572615 11 6 0 -0.196086 1.973434 -0.569075 12 1 0 2.010813 2.212655 0.898906 13 1 0 3.620433 0.381484 1.430327 14 1 0 -0.908012 1.974129 -1.388365 15 16 0 -2.066472 -0.286224 0.305720 16 8 0 -1.813745 -1.357717 1.207955 17 8 0 -1.761103 1.132388 0.395307 18 1 0 -0.833390 -1.711789 -1.874155 19 1 0 -0.163268 2.909068 -0.022880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354275 0.000000 3 C 2.457848 1.460969 0.000000 4 C 2.847300 2.495656 1.457939 0.000000 5 C 2.429422 2.822240 2.501678 1.457284 0.000000 6 C 1.447794 2.436911 2.861006 2.455664 1.354459 7 H 4.606344 3.447512 2.163361 2.791037 4.227568 8 H 1.089958 2.136641 3.457870 3.936329 3.392030 9 H 2.134771 1.089316 2.183473 3.469523 3.911463 10 C 3.695345 2.459968 1.372830 2.472216 3.768981 11 C 4.217075 3.762652 2.462618 1.373509 2.458335 12 H 3.432445 3.912425 3.474140 2.181110 1.090347 13 H 2.180409 3.396822 3.947545 3.455182 2.138530 14 H 4.923325 4.219305 2.780556 2.171215 3.454167 15 S 4.690963 3.812189 2.846356 3.148393 4.223930 16 O 4.471609 3.727795 3.289205 3.803125 4.551891 17 O 4.864551 4.214862 3.011439 2.614846 3.643588 18 H 4.045749 2.700348 2.146407 3.460358 4.638604 19 H 4.863393 4.634103 3.451747 2.153824 2.710981 6 7 8 9 10 6 C 0.000000 7 H 4.933147 0.000000 8 H 2.179469 5.559809 0.000000 9 H 3.437385 3.707076 2.491326 0.000000 10 C 4.227983 1.081448 4.592073 2.663480 0.000000 11 C 3.695795 2.689348 5.305713 4.634602 2.882648 12 H 2.134882 4.932377 4.304693 5.001551 4.639686 13 H 1.087515 6.014634 2.463610 4.306556 5.313567 14 H 4.612339 2.101432 6.006210 4.923100 2.688922 15 S 4.871855 2.579433 5.582739 4.170387 2.400000 16 O 4.849443 3.645791 5.164307 3.925639 3.094381 17 O 4.625594 2.792426 5.874625 4.861878 2.913645 18 H 4.868496 1.799147 4.763751 2.447396 1.081017 19 H 4.055032 3.715231 5.926243 5.577892 3.949754 11 12 13 14 15 11 C 0.000000 12 H 2.661315 0.000000 13 H 4.593227 2.495290 0.000000 14 H 1.085392 3.715917 5.566719 0.000000 15 S 3.060991 4.818767 5.835363 3.053056 0.000000 16 O 4.107459 5.241213 5.710040 4.320003 1.423375 17 O 2.021551 3.955748 5.531370 2.148902 1.453869 18 H 3.961093 5.583961 5.927726 3.718542 2.881767 19 H 1.083890 2.461973 4.776702 1.814746 3.733638 16 17 18 19 16 O 0.000000 17 O 2.619884 0.000000 18 H 3.253593 3.755057 0.000000 19 H 4.737561 2.425809 5.022808 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550156 -1.116899 -0.262620 2 6 0 -1.485287 -1.392395 0.527454 3 6 0 -0.515118 -0.362214 0.890674 4 6 0 -0.734245 0.982463 0.371623 5 6 0 -1.880222 1.206193 -0.500363 6 6 0 -2.754996 0.214466 -0.793293 7 1 0 1.226799 0.027502 2.112957 8 1 0 -3.278133 -1.884288 -0.525626 9 1 0 -1.316275 -2.393137 0.923129 10 6 0 0.629247 -0.693950 1.572615 11 6 0 0.196086 1.973434 0.569075 12 1 0 -2.010813 2.212655 -0.898906 13 1 0 -3.620433 0.381484 -1.430327 14 1 0 0.908012 1.974129 1.388365 15 16 0 2.066472 -0.286224 -0.305720 16 8 0 1.813745 -1.357717 -1.207955 17 8 0 1.761103 1.132388 -0.395307 18 1 0 0.833390 -1.711789 1.874155 19 1 0 0.163268 2.909068 0.022880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6508333 0.8067818 0.6930887 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 341.0676033225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503937173505E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=5.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.93D-05 Max=7.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.97D-05 Max=2.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.60D-06 Max=1.05D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.26D-06 Max=2.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=5.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.36D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.78D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=4.98D-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 -- -1.16935 -1.09752 -1.08466 -1.01371 -0.98721 Alpha occ. eigenvalues -- -0.90081 -0.84429 -0.77133 -0.74920 -0.71341 Alpha occ. eigenvalues -- -0.63128 -0.60903 -0.58923 -0.56726 -0.54526 Alpha occ. eigenvalues -- -0.53560 -0.52497 -0.51753 -0.50971 -0.49450 Alpha occ. eigenvalues -- -0.47816 -0.45328 -0.44360 -0.43192 -0.42706 Alpha occ. eigenvalues -- -0.39732 -0.37541 -0.34277 -0.30866 Alpha virt. eigenvalues -- -0.03075 -0.01317 0.01985 0.03322 0.04561 Alpha virt. eigenvalues -- 0.09472 0.10333 0.14374 0.14565 0.16207 Alpha virt. eigenvalues -- 0.17196 0.18432 0.18907 0.19555 0.20860 Alpha virt. eigenvalues -- 0.20982 0.21289 0.21592 0.21682 0.22533 Alpha virt. eigenvalues -- 0.22754 0.22901 0.23622 0.28125 0.29095 Alpha virt. eigenvalues -- 0.29645 0.30264 0.33266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058799 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.244539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.805466 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163120 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.073301 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.214390 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829711 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858546 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839393 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.532829 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.081023 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858309 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847025 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852378 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819566 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.607929 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.631747 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828153 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853775 Mulliken charges: 1 1 C -0.058799 2 C -0.244539 3 C 0.194534 4 C -0.163120 5 C -0.073301 6 C -0.214390 7 H 0.170289 8 H 0.141454 9 H 0.160607 10 C -0.532829 11 C -0.081023 12 H 0.141691 13 H 0.152975 14 H 0.147622 15 S 1.180434 16 O -0.607929 17 O -0.631747 18 H 0.171847 19 H 0.146225 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082655 2 C -0.083932 3 C 0.194534 4 C -0.163120 5 C 0.068390 6 C -0.061415 10 C -0.190693 11 C 0.212823 15 S 1.180434 16 O -0.607929 17 O -0.631747 APT charges: 1 1 C -0.058799 2 C -0.244539 3 C 0.194534 4 C -0.163120 5 C -0.073301 6 C -0.214390 7 H 0.170289 8 H 0.141454 9 H 0.160607 10 C -0.532829 11 C -0.081023 12 H 0.141691 13 H 0.152975 14 H 0.147622 15 S 1.180434 16 O -0.607929 17 O -0.631747 18 H 0.171847 19 H 0.146225 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082655 2 C -0.083932 3 C 0.194534 4 C -0.163120 5 C 0.068390 6 C -0.061415 10 C -0.190693 11 C 0.212823 15 S 1.180434 16 O -0.607929 17 O -0.631747 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0459 Y= 1.4701 Z= 2.2673 Tot= 2.7026 N-N= 3.410676033225D+02 E-N=-6.107190222876D+02 KE=-3.439818826582D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.293 4.762 122.750 18.816 2.118 53.531 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 0.000016039 0.000043041 0.000025264 2 6 -0.000033882 -0.000010451 -0.000015987 3 6 -0.000060146 -0.000028065 -0.000053181 4 6 0.000044615 0.000014678 0.000022473 5 6 -0.000054646 0.000069202 -0.000016142 6 6 0.000025311 -0.000061495 -0.000003393 7 1 -0.000004709 0.000027886 -0.000003787 8 1 0.000005979 -0.000017516 -0.000000827 9 1 0.000006551 0.000001468 0.000006846 10 6 -0.002612625 0.000720774 0.003507016 11 6 0.000444688 0.000250608 -0.000269905 12 1 0.000007312 -0.000021606 -0.000001355 13 1 0.000003191 0.000010620 0.000003773 14 1 -0.000013623 -0.000010643 0.000001518 15 16 0.002660524 -0.000744569 -0.003542179 16 8 0.000011126 0.000000686 0.000027570 17 8 -0.000458573 -0.000245353 0.000301356 18 1 0.000000069 0.000004873 0.000006610 19 1 0.000012798 -0.000004139 0.000004328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542179 RMS 0.000843437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009818542 RMS 0.002185741 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06470 0.00653 0.00803 0.00880 0.01100 Eigenvalues --- 0.01609 0.01679 0.01975 0.02263 0.02310 Eigenvalues --- 0.02505 0.02687 0.02882 0.03042 0.03304 Eigenvalues --- 0.03605 0.06344 0.07436 0.07906 0.08559 Eigenvalues --- 0.09428 0.10304 0.10796 0.10941 0.11156 Eigenvalues --- 0.11257 0.13717 0.14819 0.14971 0.16478 Eigenvalues --- 0.19057 0.21497 0.24539 0.26259 0.26351 Eigenvalues --- 0.26799 0.27191 0.27475 0.27961 0.28060 Eigenvalues --- 0.29531 0.40429 0.41343 0.43059 0.45940 Eigenvalues --- 0.48871 0.57288 0.64007 0.66975 0.70589 Eigenvalues --- 0.80899 Eigenvectors required to have negative eigenvalues: R16 D19 D25 D28 D17 1 -0.66750 0.30088 -0.28834 -0.24399 0.23166 R20 R18 R7 A27 R9 1 0.18845 -0.16784 0.15058 -0.14033 0.12609 RFO step: Lambda0=7.848841706D-04 Lambda=-1.57034725D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03586743 RMS(Int)= 0.00058543 Iteration 2 RMS(Cart)= 0.00087294 RMS(Int)= 0.00017159 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00017159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00029 0.00000 -0.00065 -0.00065 2.55856 R2 2.73593 0.00045 0.00000 0.00183 0.00183 2.73776 R3 2.05972 0.00002 0.00000 0.00030 0.00030 2.06002 R4 2.76083 -0.00019 0.00000 -0.00048 -0.00048 2.76035 R5 2.05851 0.00000 0.00000 0.00058 0.00058 2.05909 R6 2.75511 -0.00196 0.00000 0.00504 0.00504 2.76015 R7 2.59427 0.00026 0.00000 0.00256 0.00256 2.59683 R8 2.75387 -0.00028 0.00000 0.00517 0.00517 2.75903 R9 2.59556 -0.00184 0.00000 -0.01086 -0.01086 2.58470 R10 2.55956 0.00026 0.00000 -0.00194 -0.00194 2.55761 R11 2.06046 -0.00002 0.00000 0.00006 0.00006 2.06052 R12 2.05511 0.00001 0.00000 0.00063 0.00063 2.05574 R13 2.04364 0.00002 0.00000 0.00439 0.00439 2.04804 R14 2.04283 -0.00001 0.00000 0.00305 0.00305 2.04588 R15 2.05109 -0.00016 0.00000 -0.00212 -0.00197 2.04912 R16 3.82018 -0.00228 0.00000 0.15820 0.15820 3.97838 R17 2.04825 0.00000 0.00000 -0.00159 -0.00159 2.04667 R18 4.06084 -0.00044 0.00000 0.02111 0.02104 4.08188 R19 2.68979 0.00002 0.00000 0.00483 0.00483 2.69462 R20 2.74741 0.00038 0.00000 -0.00489 -0.00489 2.74252 A1 2.10849 0.00005 0.00000 0.00008 0.00008 2.10857 A2 2.12083 -0.00004 0.00000 0.00025 0.00025 2.12108 A3 2.05386 -0.00002 0.00000 -0.00033 -0.00033 2.05353 A4 2.12204 -0.00058 0.00000 0.00046 0.00046 2.12250 A5 2.11857 0.00029 0.00000 -0.00042 -0.00042 2.11815 A6 2.04257 0.00030 0.00000 -0.00004 -0.00004 2.04253 A7 2.05109 0.00040 0.00000 0.00094 0.00094 2.05202 A8 2.10209 0.00201 0.00000 -0.00025 -0.00025 2.10184 A9 2.12352 -0.00257 0.00000 -0.00114 -0.00115 2.12237 A10 2.06328 0.00083 0.00000 -0.00279 -0.00279 2.06049 A11 2.10884 -0.00495 0.00000 0.00427 0.00426 2.11310 A12 2.10354 0.00398 0.00000 -0.00085 -0.00085 2.10268 A13 2.12337 -0.00074 0.00000 0.00057 0.00057 2.12394 A14 2.04273 0.00038 0.00000 -0.00160 -0.00160 2.04113 A15 2.11701 0.00036 0.00000 0.00105 0.00105 2.11806 A16 2.09747 0.00000 0.00000 0.00087 0.00086 2.09834 A17 2.05842 0.00001 0.00000 -0.00099 -0.00099 2.05743 A18 2.12727 -0.00001 0.00000 0.00012 0.00012 2.12739 A19 2.15027 -0.00002 0.00000 -0.00669 -0.00695 2.14332 A20 2.12175 0.00001 0.00000 -0.00339 -0.00365 2.11810 A21 1.96537 0.00001 0.00000 -0.00170 -0.00197 1.96339 A22 2.15706 0.00112 0.00000 0.00913 0.00829 2.16535 A23 1.72706 -0.00982 0.00000 -0.02627 -0.02618 1.70088 A24 2.12922 0.00067 0.00000 0.00423 0.00391 2.13313 A25 1.98197 -0.00135 0.00000 -0.00324 -0.00382 1.97815 A26 1.71346 0.00747 0.00000 0.03257 0.03265 1.74610 A27 2.28919 -0.00006 0.00000 -0.01177 -0.01177 2.27741 A28 2.14024 -0.00731 0.00000 -0.02061 -0.02112 2.11912 A29 1.99813 -0.00524 0.00000 -0.00990 -0.00922 1.98891 D1 0.01490 0.00048 0.00000 -0.00018 -0.00018 0.01471 D2 -3.13010 0.00094 0.00000 0.00157 0.00157 -3.12853 D3 -3.13192 -0.00010 0.00000 -0.00040 -0.00040 -3.13232 D4 0.00627 0.00036 0.00000 0.00135 0.00135 0.00762 D5 -0.00326 -0.00038 0.00000 0.00100 0.00100 -0.00226 D6 3.13168 -0.00046 0.00000 0.00030 0.00030 3.13198 D7 -3.13982 0.00018 0.00000 0.00121 0.00121 -3.13862 D8 -0.00488 0.00009 0.00000 0.00051 0.00051 -0.00438 D9 0.00126 0.00029 0.00000 -0.00283 -0.00283 -0.00157 D10 -3.02022 0.00195 0.00000 0.00141 0.00141 -3.01881 D11 -3.13707 -0.00015 0.00000 -0.00450 -0.00451 -3.14157 D12 0.12464 0.00151 0.00000 -0.00026 -0.00027 0.12437 D13 -0.02765 -0.00114 0.00000 0.00501 0.00501 -0.02264 D14 -3.03838 -0.00022 0.00000 -0.00036 -0.00037 -3.03875 D15 2.99226 -0.00248 0.00000 0.00079 0.00079 2.99305 D16 -0.01847 -0.00156 0.00000 -0.00459 -0.00459 -0.02306 D17 -2.81867 -0.00076 0.00000 0.01991 0.01987 -2.79880 D18 -0.02147 -0.00075 0.00000 -0.02338 -0.02334 -0.04481 D19 0.44811 0.00075 0.00000 0.02418 0.02414 0.47225 D20 -3.03788 0.00076 0.00000 -0.01911 -0.01907 -3.05695 D21 0.04017 0.00126 0.00000 -0.00443 -0.00443 0.03574 D22 -3.11393 0.00082 0.00000 -0.00291 -0.00291 -3.11684 D23 3.05132 -0.00035 0.00000 0.00133 0.00132 3.05263 D24 -0.10278 -0.00080 0.00000 0.00285 0.00284 -0.09994 D25 -0.42986 -0.00104 0.00000 0.05528 0.05529 -0.37457 D26 1.06634 -0.00634 0.00000 -0.03365 -0.03362 1.03271 D27 2.90860 -0.00375 0.00000 -0.01046 -0.01049 2.89811 D28 2.84561 0.00016 0.00000 0.04991 0.04991 2.89552 D29 -1.94138 -0.00514 0.00000 -0.03902 -0.03900 -1.98038 D30 -0.09912 -0.00255 0.00000 -0.01583 -0.01586 -0.11498 D31 -0.02484 -0.00050 0.00000 0.00135 0.00135 -0.02349 D32 3.12368 -0.00041 0.00000 0.00208 0.00208 3.12576 D33 3.12979 -0.00003 0.00000 -0.00022 -0.00022 3.12957 D34 -0.00488 0.00005 0.00000 0.00051 0.00051 -0.00437 D35 -0.69912 0.00007 0.00000 0.00277 0.00228 -0.69684 D36 -2.86977 -0.00002 0.00000 -0.00369 -0.00345 -2.87322 D37 1.76643 0.00064 0.00000 0.01565 0.01592 1.78236 D38 2.34238 -0.00064 0.00000 0.00353 0.00326 2.34564 Item Value Threshold Converged? Maximum Force 0.009819 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 0.119483 0.001800 NO RMS Displacement 0.036415 0.001200 NO Predicted change in Energy=-4.094075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.539119 -1.115774 0.274856 2 6 0 1.466813 -1.388265 -0.505549 3 6 0 0.507095 -0.351644 -0.877094 4 6 0 0.742322 0.999182 -0.373791 5 6 0 1.900194 1.219008 0.487988 6 6 0 2.763566 0.220618 0.787291 7 1 0 -1.225799 0.044726 -2.108598 8 1 0 3.259176 -1.888605 0.544305 9 1 0 1.282812 -2.392653 -0.885843 10 6 0 -0.646698 -0.679526 -1.547645 11 6 0 -0.170829 1.997069 -0.576663 12 1 0 2.045208 2.228900 0.872717 13 1 0 3.635253 0.384185 1.417228 14 1 0 -0.920727 1.984159 -1.359794 15 16 0 -2.057147 -0.341368 0.258268 16 8 0 -1.791411 -1.420945 1.151120 17 8 0 -1.797865 1.080013 0.394887 18 1 0 -0.851904 -1.698341 -1.850952 19 1 0 -0.131622 2.934430 -0.035541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353930 0.000000 3 C 2.457642 1.460714 0.000000 4 C 2.849958 2.498430 1.460609 0.000000 5 C 2.429990 2.823616 2.504221 1.460018 0.000000 6 C 1.448761 2.437521 2.861699 2.457580 1.353431 7 H 4.604587 3.445777 2.162552 2.791781 4.230015 8 H 1.090116 2.136609 3.457827 3.939133 3.392235 9 H 2.134468 1.089621 2.183468 3.472589 3.913140 10 C 3.696114 2.460732 1.374185 2.474949 3.772916 11 C 4.214106 3.761305 2.462985 1.367765 2.455198 12 H 3.433399 3.913828 3.476613 2.182544 1.090380 13 H 2.180917 3.397173 3.948510 3.457603 2.137954 14 H 4.924652 4.219399 2.779866 2.169819 3.457940 15 S 4.661077 3.754691 2.804369 3.167586 4.260058 16 O 4.428821 3.655358 3.246565 3.821279 4.586615 17 O 4.862645 4.190621 2.996735 2.655175 3.701842 18 H 4.044439 2.698648 2.146828 3.464130 4.642802 19 H 4.861415 4.632666 3.451732 2.150204 2.710172 6 7 8 9 10 6 C 0.000000 7 H 4.932762 0.000000 8 H 2.180251 5.557936 0.000000 9 H 3.438197 3.705276 2.491064 0.000000 10 C 4.229904 1.083774 4.592818 2.663794 0.000000 11 C 3.691452 2.696559 5.302826 4.634472 2.886766 12 H 2.134604 4.935417 4.305278 5.003253 4.643647 13 H 1.087848 6.014690 2.463535 4.306849 5.315737 14 H 4.614549 2.101232 6.007951 4.923078 2.684324 15 S 4.882106 2.538161 5.544280 4.083146 2.316255 16 O 4.855400 3.618545 5.108361 3.813696 3.023806 17 O 4.658239 2.768847 5.865892 4.815626 2.862620 18 H 4.869738 1.801239 4.761768 2.443464 1.082631 19 H 4.052646 3.720911 5.924137 5.576868 3.951258 11 12 13 14 15 11 C 0.000000 12 H 2.658057 0.000000 13 H 4.589472 2.495538 0.000000 14 H 1.084347 3.720319 5.570343 0.000000 15 S 3.118268 4.879871 5.854317 3.052483 0.000000 16 O 4.158646 5.302690 5.725206 4.319435 1.425933 17 O 2.105267 4.039490 5.572085 2.160036 1.451281 18 H 3.967838 5.588816 5.928954 3.715748 2.782588 19 H 1.083049 2.461970 4.775315 1.810898 3.811145 16 17 18 19 16 O 0.000000 17 O 2.612800 0.000000 18 H 3.157857 3.695658 0.000000 19 H 4.809611 2.529921 5.027633 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511449 -1.174750 -0.227337 2 6 0 -1.422210 -1.402096 0.544025 3 6 0 -0.485758 -0.332792 0.880674 4 6 0 -0.763468 1.000292 0.352334 5 6 0 -1.937886 1.171004 -0.498109 6 6 0 -2.778117 0.143997 -0.764648 7 1 0 1.251783 0.135419 2.079992 8 1 0 -3.214061 -1.971906 -0.470710 9 1 0 -1.206547 -2.392921 0.942809 10 6 0 0.684984 -0.615691 1.542275 11 6 0 0.125282 2.026051 0.521807 12 1 0 -2.114784 2.168266 -0.901972 13 1 0 -3.661964 0.270994 -1.386017 14 1 0 0.885362 2.049681 1.294807 15 16 0 2.062339 -0.279059 -0.289284 16 8 0 1.813941 -1.384104 -1.155576 17 8 0 1.763463 1.131736 -0.452211 18 1 0 0.921228 -1.622020 1.864113 19 1 0 0.054050 2.950276 -0.038308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580998 0.8126919 0.6897002 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 341.1731050992 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.014554 -0.003662 -0.009167 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539747455360E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9998 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 0.000097977 0.000134616 0.000104760 2 6 -0.000162203 0.000093447 -0.000137897 3 6 0.000811109 0.000237459 0.000221427 4 6 0.000650469 -0.000727059 0.000125638 5 6 -0.000170221 0.000066896 -0.000194608 6 6 0.000068257 -0.000191678 -0.000005096 7 1 0.000132600 0.000068597 -0.000292617 8 1 -0.000002577 -0.000002743 0.000000066 9 1 -0.000003286 -0.000004775 0.000010691 10 6 -0.000508681 -0.000109278 -0.000071288 11 6 -0.000891714 0.000107416 0.000307715 12 1 0.000002790 -0.000002995 -0.000000399 13 1 -0.000007823 -0.000000215 0.000000637 14 1 0.000044394 0.000006594 -0.000177735 15 16 -0.000510400 -0.000426315 0.000232864 16 8 0.000038369 -0.000127859 0.000151859 17 8 0.000079259 0.000760893 0.000108265 18 1 0.000157787 -0.000125967 -0.000282193 19 1 0.000173895 0.000242968 -0.000102088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891714 RMS 0.000284379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001710809 RMS 0.000375073 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.06883 0.00652 0.00803 0.00880 0.01100 Eigenvalues --- 0.01604 0.01696 0.01964 0.02273 0.02308 Eigenvalues --- 0.02628 0.02686 0.02864 0.03044 0.03274 Eigenvalues --- 0.03604 0.06336 0.07477 0.07922 0.08546 Eigenvalues --- 0.09431 0.10304 0.10797 0.10941 0.11156 Eigenvalues --- 0.11257 0.13717 0.14819 0.14974 0.16479 Eigenvalues --- 0.19068 0.21747 0.24584 0.26259 0.26350 Eigenvalues --- 0.26801 0.27186 0.27477 0.27967 0.28060 Eigenvalues --- 0.29542 0.40433 0.41372 0.43093 0.45938 Eigenvalues --- 0.48956 0.57471 0.64007 0.66974 0.70599 Eigenvalues --- 0.81248 Eigenvectors required to have negative eigenvalues: R16 D25 D19 D28 D17 1 -0.68145 -0.29233 0.28502 -0.24433 0.21619 R20 R18 R7 A27 R9 1 0.18567 -0.16781 0.14840 -0.13389 0.12370 RFO step: Lambda0=3.597120417D-06 Lambda=-3.00149979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441329 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55856 0.00006 0.00000 0.00025 0.00025 2.55881 R2 2.73776 -0.00020 0.00000 -0.00033 -0.00033 2.73743 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76035 -0.00012 0.00000 -0.00035 -0.00035 2.76000 R5 2.05909 0.00000 0.00000 -0.00006 -0.00006 2.05903 R6 2.76015 0.00000 0.00000 -0.00079 -0.00079 2.75936 R7 2.59683 0.00054 0.00000 0.00035 0.00035 2.59719 R8 2.75903 -0.00013 0.00000 -0.00089 -0.00089 2.75814 R9 2.58470 0.00105 0.00000 0.00165 0.00165 2.58635 R10 2.55761 0.00008 0.00000 0.00038 0.00038 2.55799 R11 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06050 R12 2.05574 -0.00001 0.00000 -0.00007 -0.00007 2.05566 R13 2.04804 0.00013 0.00000 -0.00011 -0.00011 2.04793 R14 2.04588 0.00017 0.00000 0.00016 0.00016 2.04604 R15 2.04912 0.00011 0.00000 0.00050 0.00050 2.04961 R16 3.97838 0.00036 0.00000 -0.00869 -0.00870 3.96968 R17 2.04667 0.00017 0.00000 0.00045 0.00045 2.04711 R18 4.08188 0.00007 0.00000 -0.00028 -0.00028 4.08160 R19 2.69462 0.00020 0.00000 -0.00010 -0.00010 2.69452 R20 2.74252 0.00059 0.00000 0.00144 0.00144 2.74397 A1 2.10857 -0.00004 0.00000 0.00007 0.00007 2.10864 A2 2.12108 0.00002 0.00000 -0.00015 -0.00015 2.12092 A3 2.05353 0.00002 0.00000 0.00009 0.00009 2.05361 A4 2.12250 0.00006 0.00000 -0.00024 -0.00024 2.12226 A5 2.11815 -0.00004 0.00000 -0.00001 -0.00001 2.11815 A6 2.04253 -0.00003 0.00000 0.00024 0.00024 2.04277 A7 2.05202 0.00000 0.00000 0.00003 0.00003 2.05206 A8 2.10184 -0.00022 0.00000 0.00056 0.00056 2.10240 A9 2.12237 0.00025 0.00000 -0.00048 -0.00048 2.12189 A10 2.06049 -0.00008 0.00000 0.00052 0.00052 2.06101 A11 2.11310 0.00063 0.00000 -0.00090 -0.00090 2.11220 A12 2.10268 -0.00053 0.00000 0.00062 0.00062 2.10330 A13 2.12394 0.00010 0.00000 -0.00026 -0.00026 2.12368 A14 2.04113 -0.00005 0.00000 0.00036 0.00036 2.04150 A15 2.11806 -0.00005 0.00000 -0.00010 -0.00010 2.11796 A16 2.09834 -0.00004 0.00000 -0.00009 -0.00009 2.09825 A17 2.05743 0.00002 0.00000 0.00018 0.00018 2.05761 A18 2.12739 0.00002 0.00000 -0.00009 -0.00009 2.12730 A19 2.14332 -0.00010 0.00000 -0.00028 -0.00029 2.14304 A20 2.11810 -0.00010 0.00000 -0.00043 -0.00044 2.11767 A21 1.96339 0.00003 0.00000 -0.00043 -0.00043 1.96296 A22 2.16535 -0.00022 0.00000 -0.00155 -0.00156 2.16379 A23 1.70088 0.00171 0.00000 0.00412 0.00413 1.70500 A24 2.13313 -0.00010 0.00000 0.00006 0.00005 2.13318 A25 1.97815 0.00024 0.00000 0.00041 0.00040 1.97855 A26 1.74610 -0.00111 0.00000 0.00048 0.00048 1.74659 A27 2.27741 -0.00009 0.00000 -0.00054 -0.00054 2.27688 A28 2.11912 0.00100 0.00000 -0.00107 -0.00108 2.11804 A29 1.98891 0.00065 0.00000 -0.00259 -0.00259 1.98632 D1 0.01471 -0.00009 0.00000 0.00002 0.00002 0.01474 D2 -3.12853 -0.00015 0.00000 0.00021 0.00021 -3.12832 D3 -3.13232 0.00001 0.00000 0.00005 0.00004 -3.13227 D4 0.00762 -0.00006 0.00000 0.00023 0.00023 0.00785 D5 -0.00226 0.00007 0.00000 0.00061 0.00061 -0.00165 D6 3.13198 0.00008 0.00000 0.00057 0.00057 3.13255 D7 -3.13862 -0.00003 0.00000 0.00059 0.00059 -3.13803 D8 -0.00438 -0.00001 0.00000 0.00055 0.00055 -0.00383 D9 -0.00157 -0.00005 0.00000 -0.00127 -0.00127 -0.00284 D10 -3.01881 -0.00032 0.00000 -0.00222 -0.00222 -3.02103 D11 -3.14157 0.00002 0.00000 -0.00144 -0.00144 3.14017 D12 0.12437 -0.00026 0.00000 -0.00239 -0.00239 0.12198 D13 -0.02264 0.00020 0.00000 0.00185 0.00185 -0.02079 D14 -3.03875 0.00000 0.00000 -0.00036 -0.00036 -3.03911 D15 2.99305 0.00044 0.00000 0.00289 0.00289 2.99594 D16 -0.02306 0.00024 0.00000 0.00068 0.00068 -0.02238 D17 -2.79880 0.00039 0.00000 0.00084 0.00084 -2.79795 D18 -0.04481 -0.00013 0.00000 -0.00291 -0.00291 -0.04772 D19 0.47225 0.00013 0.00000 -0.00019 -0.00019 0.47206 D20 -3.05695 -0.00040 0.00000 -0.00394 -0.00394 -3.06089 D21 0.03574 -0.00022 0.00000 -0.00131 -0.00131 0.03443 D22 -3.11684 -0.00014 0.00000 -0.00108 -0.00108 -3.11791 D23 3.05263 0.00006 0.00000 0.00077 0.00077 3.05341 D24 -0.09994 0.00014 0.00000 0.00101 0.00101 -0.09894 D25 -0.37457 0.00005 0.00000 -0.00243 -0.00242 -0.37700 D26 1.03271 0.00101 0.00000 0.00469 0.00469 1.03740 D27 2.89811 0.00081 0.00000 0.00818 0.00818 2.90629 D28 2.89552 -0.00018 0.00000 -0.00468 -0.00467 2.89085 D29 -1.98038 0.00077 0.00000 0.00244 0.00244 -1.97794 D30 -0.11498 0.00058 0.00000 0.00593 0.00593 -0.10905 D31 -0.02349 0.00009 0.00000 0.00007 0.00007 -0.02342 D32 3.12576 0.00008 0.00000 0.00011 0.00011 3.12587 D33 3.12957 0.00001 0.00000 -0.00017 -0.00017 3.12940 D34 -0.00437 -0.00001 0.00000 -0.00014 -0.00014 -0.00451 D35 -0.69684 0.00009 0.00000 -0.00099 -0.00099 -0.69784 D36 -2.87322 -0.00001 0.00000 -0.00246 -0.00246 -2.87568 D37 1.78236 -0.00007 0.00000 -0.00081 -0.00081 1.78155 D38 2.34564 0.00009 0.00000 -0.00109 -0.00109 2.34455 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.014805 0.001800 NO RMS Displacement 0.004408 0.001200 NO Predicted change in Energy=-1.320788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540874 -1.115975 0.273681 2 6 0 1.468671 -1.389061 -0.506892 3 6 0 0.508113 -0.353090 -0.877340 4 6 0 0.741243 0.996786 -0.371736 5 6 0 1.898973 1.217728 0.489148 6 6 0 2.763984 0.220078 0.787086 7 1 0 -1.223010 0.044813 -2.110762 8 1 0 3.261716 -1.888337 0.542359 9 1 0 1.285618 -2.393374 -0.887754 10 6 0 -0.644622 -0.680368 -1.550385 11 6 0 -0.174096 1.993846 -0.574712 12 1 0 2.042916 2.227406 0.874805 13 1 0 3.635800 0.384347 1.416597 14 1 0 -0.921163 1.979981 -1.360890 15 16 0 -2.061710 -0.336217 0.263895 16 8 0 -1.796503 -1.414415 1.158482 17 8 0 -1.799397 1.085620 0.398071 18 1 0 -0.846821 -1.698346 -1.858786 19 1 0 -0.133028 2.933747 -0.037677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354064 0.000000 3 C 2.457430 1.460528 0.000000 4 C 2.849385 2.497936 1.460188 0.000000 5 C 2.429945 2.823581 2.503847 1.459546 0.000000 6 C 1.448586 2.437529 2.861432 2.457158 1.353631 7 H 4.604326 3.445800 2.162508 2.790834 4.228716 8 H 1.090112 2.136636 3.457580 3.938564 3.392276 9 H 2.134560 1.089591 2.183434 3.472147 3.913071 10 C 3.696533 2.461124 1.374372 2.474405 3.772577 11 C 4.214477 3.761295 2.462742 1.368639 2.455967 12 H 3.433294 3.913781 3.476290 2.182348 1.090367 13 H 2.180845 3.397239 3.948213 3.457120 2.138049 14 H 4.923664 4.217946 2.778465 2.169952 3.457866 15 S 4.668179 3.763799 2.811884 3.168197 4.260575 16 O 4.436753 3.665443 3.253035 3.820420 4.586145 17 O 4.868310 4.198008 3.003525 2.656190 3.701850 18 H 4.045127 2.699033 2.146811 3.463669 4.642808 19 H 4.862812 4.633819 3.452448 2.151224 2.711327 6 7 8 9 10 6 C 0.000000 7 H 4.931974 0.000000 8 H 2.180147 5.557777 0.000000 9 H 3.438137 3.705904 2.491033 0.000000 10 C 4.230032 1.083717 4.593282 2.664451 0.000000 11 C 3.692297 2.694142 5.303206 4.634270 2.885265 12 H 2.134713 4.933923 4.305268 5.003171 4.643227 13 H 1.087810 6.013782 2.463600 4.306869 5.315883 14 H 4.614257 2.097212 6.006889 4.921380 2.681388 15 S 4.885747 2.547077 5.552070 4.094240 2.327701 16 O 4.858759 3.625769 5.117595 3.826867 3.033746 17 O 4.661002 2.776643 5.871976 4.824320 2.872056 18 H 4.870206 1.801003 4.762528 2.444027 1.082716 19 H 4.054246 3.719097 5.925641 5.577940 3.951183 11 12 13 14 15 11 C 0.000000 12 H 2.659096 0.000000 13 H 4.590327 2.495533 0.000000 14 H 1.084609 3.720930 5.570134 0.000000 15 S 3.113767 4.877841 5.857436 3.050500 0.000000 16 O 4.153602 5.299478 5.728183 4.316871 1.425879 17 O 2.100664 4.036622 5.574096 2.159890 1.452044 18 H 3.966571 5.588795 5.929556 3.712616 2.799487 19 H 1.083286 2.462981 4.776863 1.811552 3.808337 16 17 18 19 16 O 0.000000 17 O 2.613122 0.000000 18 H 3.175913 3.708271 0.000000 19 H 4.806710 2.526309 5.028143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517153 -1.168652 -0.232112 2 6 0 -1.430192 -1.401430 0.541076 3 6 0 -0.490599 -0.336182 0.881007 4 6 0 -0.761439 0.997956 0.352924 5 6 0 -1.933539 1.175065 -0.498597 6 6 0 -2.777732 0.151758 -0.767850 7 1 0 1.244039 0.125905 2.086805 8 1 0 -3.222280 -1.962810 -0.477986 9 1 0 -1.219035 -2.393718 0.938550 10 6 0 0.676972 -0.623264 1.546783 11 6 0 0.132031 2.020060 0.526672 12 1 0 -2.105781 2.173549 -0.901415 13 1 0 -3.660112 0.283376 -1.390275 14 1 0 0.887845 2.038802 1.304342 15 16 0 2.065341 -0.280216 -0.289774 16 8 0 1.816084 -1.381181 -1.160911 17 8 0 1.767710 1.132214 -0.447531 18 1 0 0.906796 -1.630134 1.871850 19 1 0 0.062624 2.948358 -0.027362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573444 0.8106442 0.6890735 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 341.0628296286 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001524 0.000642 0.000986 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540776562462E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 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 -0.000008223 -0.000008764 -0.000008329 2 6 0.000012357 -0.000012290 0.000015522 3 6 -0.000108493 -0.000022342 0.000004969 4 6 -0.000007450 0.000078044 -0.000028904 5 6 0.000007231 -0.000009044 0.000010415 6 6 -0.000004827 0.000012933 0.000000632 7 1 -0.000029846 -0.000023807 0.000053107 8 1 0.000000161 0.000000100 -0.000000251 9 1 0.000000886 0.000001207 -0.000002242 10 6 0.000040581 0.000036593 0.000045307 11 6 -0.000031322 -0.000019132 0.000016061 12 1 0.000000382 -0.000000132 0.000000353 13 1 0.000000282 0.000000400 -0.000000330 14 1 0.000012321 0.000003578 0.000010449 15 16 0.000108602 0.000005473 -0.000101869 16 8 -0.000001960 0.000017068 -0.000029034 17 8 0.000033599 -0.000071950 -0.000061916 18 1 -0.000044379 0.000028085 0.000062983 19 1 0.000020097 -0.000016020 0.000013076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108602 RMS 0.000035715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000470363 RMS 0.000103599 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.08202 0.00552 0.00804 0.00873 0.01100 Eigenvalues --- 0.01532 0.01683 0.01933 0.02252 0.02289 Eigenvalues --- 0.02487 0.02703 0.02858 0.03039 0.03223 Eigenvalues --- 0.03544 0.06307 0.07659 0.07958 0.08548 Eigenvalues --- 0.09504 0.10304 0.10797 0.10941 0.11155 Eigenvalues --- 0.11257 0.13715 0.14820 0.14990 0.16481 Eigenvalues --- 0.19123 0.22764 0.24983 0.26259 0.26354 Eigenvalues --- 0.26811 0.27187 0.27484 0.28016 0.28064 Eigenvalues --- 0.29625 0.40455 0.41489 0.43266 0.45937 Eigenvalues --- 0.49279 0.58339 0.64007 0.66977 0.70643 Eigenvalues --- 0.82919 Eigenvectors required to have negative eigenvalues: R16 D25 D28 D19 D17 1 -0.69564 -0.28540 -0.26051 0.24916 0.18883 R20 R18 R7 A29 A27 1 0.18621 -0.15655 0.14444 -0.13372 -0.12695 RFO step: Lambda0=1.102090603D-06 Lambda=-2.04834963D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113463 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55881 0.00000 0.00000 -0.00007 -0.00007 2.55875 R2 2.73743 0.00003 0.00000 0.00008 0.00008 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76000 0.00001 0.00000 0.00009 0.00009 2.76009 R5 2.05903 0.00000 0.00000 0.00002 0.00002 2.05904 R6 2.75936 -0.00006 0.00000 0.00024 0.00024 2.75959 R7 2.59719 -0.00006 0.00000 -0.00013 -0.00013 2.59706 R8 2.75814 0.00000 0.00000 0.00019 0.00019 2.75833 R9 2.58635 -0.00013 0.00000 -0.00033 -0.00033 2.58602 R10 2.55799 0.00000 0.00000 -0.00009 -0.00009 2.55790 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05566 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04793 -0.00003 0.00000 0.00002 0.00002 2.04795 R14 2.04604 -0.00004 0.00000 -0.00002 -0.00002 2.04602 R15 2.04961 -0.00002 0.00000 -0.00012 -0.00012 2.04949 R16 3.96968 -0.00014 0.00000 0.00378 0.00378 3.97346 R17 2.04711 -0.00001 0.00000 -0.00002 -0.00002 2.04709 R18 4.08160 -0.00004 0.00000 0.00005 0.00005 4.08165 R19 2.69452 -0.00003 0.00000 0.00000 0.00000 2.69452 R20 2.74397 -0.00003 0.00000 -0.00037 -0.00037 2.74359 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12092 0.00000 0.00000 0.00003 0.00003 2.12096 A3 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05360 A4 2.12226 -0.00002 0.00000 0.00006 0.00006 2.12232 A5 2.11815 0.00001 0.00000 0.00000 0.00000 2.11814 A6 2.04277 0.00001 0.00000 -0.00006 -0.00006 2.04272 A7 2.05206 0.00002 0.00000 -0.00001 -0.00001 2.05205 A8 2.10240 0.00008 0.00000 -0.00016 -0.00016 2.10225 A9 2.12189 -0.00010 0.00000 0.00018 0.00018 2.12206 A10 2.06101 0.00003 0.00000 -0.00014 -0.00014 2.06088 A11 2.11220 -0.00021 0.00000 0.00023 0.00023 2.11243 A12 2.10330 0.00017 0.00000 -0.00013 -0.00013 2.10317 A13 2.12368 -0.00003 0.00000 0.00008 0.00008 2.12376 A14 2.04150 0.00001 0.00000 -0.00008 -0.00008 2.04141 A15 2.11796 0.00001 0.00000 0.00000 0.00000 2.11796 A16 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05761 0.00000 0.00000 -0.00004 -0.00004 2.05758 A18 2.12730 0.00000 0.00000 0.00002 0.00002 2.12732 A19 2.14304 0.00003 0.00000 0.00012 0.00012 2.14316 A20 2.11767 0.00003 0.00000 0.00017 0.00017 2.11783 A21 1.96296 -0.00002 0.00000 0.00003 0.00003 1.96299 A22 2.16379 0.00006 0.00000 0.00035 0.00035 2.16414 A23 1.70500 -0.00047 0.00000 -0.00072 -0.00072 1.70428 A24 2.13318 0.00000 0.00000 -0.00020 -0.00020 2.13297 A25 1.97855 -0.00004 0.00000 0.00003 0.00003 1.97857 A26 1.74659 0.00037 0.00000 0.00113 0.00113 1.74771 A27 2.27688 0.00002 0.00000 0.00022 0.00022 2.27710 A28 2.11804 -0.00029 0.00000 0.00021 0.00021 2.11825 A29 1.98632 -0.00020 0.00000 0.00071 0.00071 1.98703 D1 0.01474 0.00003 0.00000 -0.00004 -0.00004 0.01470 D2 -3.12832 0.00005 0.00000 -0.00011 -0.00011 -3.12843 D3 -3.13227 0.00000 0.00000 -0.00001 -0.00001 -3.13228 D4 0.00785 0.00002 0.00000 -0.00008 -0.00008 0.00777 D5 -0.00165 -0.00002 0.00000 0.00001 0.00001 -0.00165 D6 3.13255 -0.00002 0.00000 0.00002 0.00002 3.13257 D7 -3.13803 0.00001 0.00000 -0.00003 -0.00003 -3.13806 D8 -0.00383 0.00000 0.00000 -0.00001 -0.00001 -0.00384 D9 -0.00284 0.00001 0.00000 0.00000 0.00000 -0.00284 D10 -3.02103 0.00010 0.00000 -0.00011 -0.00011 -3.02113 D11 3.14017 -0.00001 0.00000 0.00006 0.00006 3.14023 D12 0.12198 0.00008 0.00000 -0.00004 -0.00004 0.12194 D13 -0.02079 -0.00006 0.00000 0.00008 0.00008 -0.02071 D14 -3.03911 0.00000 0.00000 0.00042 0.00042 -3.03869 D15 2.99594 -0.00013 0.00000 0.00016 0.00016 2.99610 D16 -0.02238 -0.00007 0.00000 0.00049 0.00049 -0.02189 D17 -2.79795 -0.00009 0.00000 -0.00044 -0.00044 -2.79840 D18 -0.04772 0.00002 0.00000 0.00058 0.00058 -0.04714 D19 0.47206 -0.00001 0.00000 -0.00053 -0.00053 0.47152 D20 -3.06089 0.00010 0.00000 0.00049 0.00049 -3.06040 D21 0.03443 0.00006 0.00000 -0.00012 -0.00012 0.03432 D22 -3.11791 0.00004 0.00000 -0.00010 -0.00010 -3.11801 D23 3.05341 -0.00002 0.00000 -0.00042 -0.00042 3.05298 D24 -0.09894 -0.00004 0.00000 -0.00040 -0.00040 -0.09934 D25 -0.37700 -0.00007 0.00000 0.00090 0.00090 -0.37609 D26 1.03740 -0.00032 0.00000 -0.00154 -0.00154 1.03586 D27 2.90629 -0.00019 0.00000 -0.00073 -0.00073 2.90556 D28 2.89085 0.00000 0.00000 0.00125 0.00125 2.89209 D29 -1.97794 -0.00025 0.00000 -0.00120 -0.00120 -1.97914 D30 -0.10905 -0.00012 0.00000 -0.00038 -0.00038 -0.10944 D31 -0.02342 -0.00003 0.00000 0.00007 0.00007 -0.02334 D32 3.12587 -0.00002 0.00000 0.00006 0.00006 3.12592 D33 3.12940 0.00000 0.00000 0.00005 0.00005 3.12945 D34 -0.00451 0.00000 0.00000 0.00004 0.00004 -0.00447 D35 -0.69784 -0.00004 0.00000 0.00054 0.00054 -0.69730 D36 -2.87568 0.00000 0.00000 0.00066 0.00066 -2.87502 D37 1.78155 0.00001 0.00000 -0.00004 -0.00004 1.78150 D38 2.34455 -0.00003 0.00000 -0.00003 -0.00003 2.34452 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.003939 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-4.731203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540516 -1.115912 0.274095 2 6 0 1.468172 -1.388890 -0.506263 3 6 0 0.507907 -0.352719 -0.877109 4 6 0 0.741556 0.997408 -0.372054 5 6 0 1.899605 1.218163 0.488619 6 6 0 2.764199 0.220320 0.786909 7 1 0 -1.223366 0.044950 -2.110429 8 1 0 3.261096 -1.888423 0.543051 9 1 0 1.284736 -2.393281 -0.886760 10 6 0 -0.644808 -0.680078 -1.550009 11 6 0 -0.173372 1.994651 -0.574795 12 1 0 2.044022 2.227961 0.873796 13 1 0 3.636150 0.384486 1.416272 14 1 0 -0.921447 1.980850 -1.359925 15 16 0 -2.061558 -0.337846 0.262624 16 8 0 -1.796307 -1.416499 1.156650 17 8 0 -1.800107 1.083878 0.397529 18 1 0 -0.847575 -1.698188 -1.857572 19 1 0 -0.131864 2.934338 -0.037439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457485 1.460577 0.000000 4 C 2.849542 2.498080 1.460314 0.000000 5 C 2.429958 2.823588 2.503938 1.459647 0.000000 6 C 1.448630 2.437526 2.861500 2.457265 1.353585 7 H 4.604385 3.445812 2.162527 2.791064 4.228998 8 H 1.090113 2.136625 3.457642 3.938721 3.392270 9 H 2.134534 1.089600 2.183448 3.472281 3.913088 10 C 3.696430 2.460997 1.374303 2.474579 3.772712 11 C 4.214428 3.761345 2.462861 1.368462 2.455813 12 H 3.433313 3.913793 3.476382 2.182389 1.090372 13 H 2.180866 3.397224 3.948287 3.457233 2.138024 14 H 4.923936 4.218313 2.778796 2.169936 3.457909 15 S 4.667398 3.762297 2.810937 3.169096 4.261813 16 O 4.435909 3.663723 3.252262 3.821600 4.587753 17 O 4.867784 4.196793 3.002573 2.657026 3.703269 18 H 4.045023 2.698961 2.146841 3.463862 4.642921 19 H 4.862427 4.633596 3.452405 2.150936 2.710878 6 7 8 9 10 6 C 0.000000 7 H 4.932139 0.000000 8 H 2.180177 5.557813 0.000000 9 H 3.438151 3.705794 2.491032 0.000000 10 C 4.230039 1.083728 4.593156 2.664226 0.000000 11 C 3.692129 2.694808 5.303151 4.634366 2.885736 12 H 2.134673 4.934264 4.305262 5.003194 4.643418 13 H 1.087817 6.013967 2.463594 4.306865 5.315893 14 H 4.614363 2.098123 6.007184 4.921803 2.682014 15 S 4.886139 2.545679 5.550998 4.091892 2.325928 16 O 4.859434 3.624624 5.116301 3.823932 3.032205 17 O 4.661571 2.775222 5.871246 4.822478 2.870394 18 H 4.870202 1.801023 4.762390 2.443846 1.082708 19 H 4.053718 3.719842 5.925215 5.577779 3.951580 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590146 2.495506 0.000000 14 H 1.084544 3.720830 5.570219 0.000000 15 S 3.115616 4.879825 5.858032 3.051044 0.000000 16 O 4.155450 5.301908 5.729096 4.317466 1.425880 17 O 2.102663 4.038947 5.574933 2.159918 1.451846 18 H 3.967005 5.588949 5.929534 3.713277 2.796340 19 H 1.083275 2.462478 4.776291 1.811504 3.810636 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 3.172535 3.705764 0.000000 19 H 4.808950 2.529117 5.028461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515822 -1.170615 -0.231211 2 6 0 -1.428226 -1.401796 0.541503 3 6 0 -0.489765 -0.335276 0.880786 4 6 0 -0.762528 0.998521 0.352485 5 6 0 -1.935419 1.173822 -0.498494 6 6 0 -2.778367 0.149386 -0.767118 7 1 0 1.245058 0.128937 2.085534 8 1 0 -3.220058 -1.965719 -0.476581 9 1 0 -1.215641 -2.393708 0.939179 10 6 0 0.678296 -0.620950 1.546169 11 6 0 0.129661 2.021715 0.524998 12 1 0 -2.109187 2.172005 -0.901416 13 1 0 -3.661229 0.279696 -1.389147 14 1 0 0.886743 2.041717 1.301312 15 16 0 2.065395 -0.279737 -0.289443 16 8 0 1.816784 -1.381940 -1.159197 17 8 0 1.767282 1.132215 -0.448745 18 1 0 0.909714 -1.627533 1.870965 19 1 0 0.058769 2.949357 -0.029927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574781 0.8107779 0.6889348 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 341.0649991039 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000439 -0.000083 -0.000331 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824819382E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9998 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 0.000001329 0.000002201 0.000000408 2 6 -0.000001714 -0.000000484 -0.000000326 3 6 -0.000002201 0.000001053 0.000004733 4 6 0.000014807 -0.000006388 -0.000002915 5 6 -0.000003187 0.000001365 -0.000004397 6 6 0.000000877 -0.000003229 0.000000219 7 1 -0.000000499 -0.000002699 0.000003721 8 1 -0.000000190 -0.000000059 0.000000139 9 1 -0.000000608 -0.000000105 0.000000994 10 6 -0.000004422 0.000006468 0.000005853 11 6 -0.000038884 -0.000007545 0.000021165 12 1 0.000000157 -0.000000149 0.000000060 13 1 -0.000000020 0.000000130 -0.000000359 14 1 0.000004722 -0.000001000 -0.000004024 15 16 0.000009488 -0.000016682 -0.000013653 16 8 0.000000480 0.000001905 -0.000003135 17 8 0.000008850 0.000016333 -0.000007059 18 1 -0.000001299 0.000003106 0.000003218 19 1 0.000012314 0.000005778 -0.000004640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038884 RMS 0.000008074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000041929 RMS 0.000010556 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.06808 0.00331 0.00798 0.00868 0.01094 Eigenvalues --- 0.01378 0.01707 0.01886 0.02227 0.02282 Eigenvalues --- 0.02444 0.02693 0.02791 0.03039 0.03142 Eigenvalues --- 0.03537 0.06267 0.07663 0.07936 0.08546 Eigenvalues --- 0.09507 0.10303 0.10796 0.10941 0.11155 Eigenvalues --- 0.11257 0.13718 0.14820 0.14984 0.16480 Eigenvalues --- 0.19122 0.22556 0.24865 0.26259 0.26353 Eigenvalues --- 0.26806 0.27183 0.27483 0.28008 0.28062 Eigenvalues --- 0.29567 0.40449 0.41494 0.43240 0.45929 Eigenvalues --- 0.49295 0.58362 0.64007 0.66974 0.70643 Eigenvalues --- 0.82997 Eigenvectors required to have negative eigenvalues: R16 D19 D25 D28 D17 1 -0.65349 0.28031 -0.27000 -0.25803 0.21925 R20 R18 D18 A26 R7 1 0.18572 -0.16158 -0.15710 0.14769 0.14738 RFO step: Lambda0=3.440702095D-08 Lambda=-4.79307624D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051330 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73751 0.00000 0.00000 0.00003 0.00003 2.73754 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76009 0.00000 0.00000 0.00003 0.00003 2.76012 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00000 0.00007 0.00007 2.75966 R7 2.59706 0.00000 0.00000 -0.00007 -0.00007 2.59699 R8 2.75833 0.00000 0.00000 0.00003 0.00003 2.75836 R9 2.58602 0.00000 0.00000 -0.00007 -0.00007 2.58595 R10 2.55790 0.00000 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 3.97346 -0.00002 0.00000 0.00096 0.00096 3.97442 R17 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R18 4.08165 -0.00001 0.00000 -0.00016 -0.00016 4.08150 R19 2.69452 0.00000 0.00000 -0.00002 -0.00002 2.69451 R20 2.74359 0.00001 0.00000 -0.00007 -0.00007 2.74353 A1 2.10862 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 A8 2.10225 0.00001 0.00000 0.00000 0.00000 2.10225 A9 2.12206 -0.00001 0.00000 0.00002 0.00002 2.12209 A10 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00002 0.00000 -0.00001 -0.00001 2.11242 A12 2.10317 0.00002 0.00000 0.00003 0.00003 2.10320 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05756 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14316 0.00000 0.00000 0.00004 0.00004 2.14320 A20 2.11783 0.00000 0.00000 0.00005 0.00005 2.11788 A21 1.96299 0.00000 0.00000 -0.00001 -0.00001 1.96298 A22 2.16414 0.00000 0.00000 0.00001 0.00001 2.16415 A23 1.70428 -0.00004 0.00000 -0.00005 -0.00005 1.70423 A24 2.13297 0.00000 0.00000 -0.00003 -0.00003 2.13294 A25 1.97857 0.00000 0.00000 -0.00001 -0.00001 1.97856 A26 1.74771 0.00004 0.00000 0.00078 0.00078 1.74849 A27 2.27710 0.00000 0.00000 0.00006 0.00006 2.27717 A28 2.11825 -0.00003 0.00000 -0.00016 -0.00016 2.11810 A29 1.98703 -0.00003 0.00000 -0.00019 -0.00019 1.98684 D1 0.01470 0.00000 0.00000 0.00008 0.00008 0.01477 D2 -3.12843 0.00000 0.00000 0.00014 0.00014 -3.12830 D3 -3.13228 0.00000 0.00000 0.00002 0.00002 -3.13226 D4 0.00777 0.00000 0.00000 0.00008 0.00008 0.00786 D5 -0.00165 0.00000 0.00000 0.00020 0.00020 -0.00145 D6 3.13257 0.00000 0.00000 0.00018 0.00018 3.13275 D7 -3.13806 0.00000 0.00000 0.00025 0.00025 -3.13780 D8 -0.00384 0.00000 0.00000 0.00023 0.00023 -0.00360 D9 -0.00284 0.00000 0.00000 -0.00046 -0.00046 -0.00330 D10 -3.02113 0.00001 0.00000 -0.00059 -0.00059 -3.02172 D11 3.14023 0.00000 0.00000 -0.00052 -0.00052 3.13971 D12 0.12194 0.00001 0.00000 -0.00065 -0.00065 0.12129 D13 -0.02071 0.00000 0.00000 0.00057 0.00057 -0.02014 D14 -3.03869 0.00000 0.00000 0.00040 0.00040 -3.03829 D15 2.99610 -0.00001 0.00000 0.00070 0.00070 2.99679 D16 -0.02189 -0.00001 0.00000 0.00053 0.00053 -0.02136 D17 -2.79840 -0.00001 0.00000 -0.00038 -0.00038 -2.79878 D18 -0.04714 0.00000 0.00000 -0.00014 -0.00014 -0.04728 D19 0.47152 0.00000 0.00000 -0.00051 -0.00051 0.47102 D20 -3.06040 0.00001 0.00000 -0.00026 -0.00026 -3.06067 D21 0.03432 0.00000 0.00000 -0.00032 -0.00032 0.03399 D22 -3.11801 0.00000 0.00000 -0.00030 -0.00030 -3.11831 D23 3.05298 0.00000 0.00000 -0.00016 -0.00016 3.05282 D24 -0.09934 0.00000 0.00000 -0.00014 -0.00014 -0.09948 D25 -0.37609 -0.00001 0.00000 0.00035 0.00035 -0.37574 D26 1.03586 -0.00003 0.00000 -0.00029 -0.00029 1.03557 D27 2.90556 -0.00001 0.00000 0.00062 0.00062 2.90618 D28 2.89209 -0.00001 0.00000 0.00018 0.00018 2.89228 D29 -1.97914 -0.00003 0.00000 -0.00046 -0.00046 -1.97960 D30 -0.10944 0.00000 0.00000 0.00045 0.00045 -0.10899 D31 -0.02334 0.00000 0.00000 -0.00007 -0.00007 -0.02341 D32 3.12592 0.00000 0.00000 -0.00005 -0.00005 3.12587 D33 3.12945 0.00000 0.00000 -0.00009 -0.00009 3.12936 D34 -0.00447 0.00000 0.00000 -0.00007 -0.00007 -0.00454 D35 -0.69730 0.00000 0.00000 -0.00016 -0.00016 -0.69746 D36 -2.87502 0.00000 0.00000 -0.00034 -0.00034 -2.87537 D37 1.78150 0.00000 0.00000 0.00017 0.00017 1.78167 D38 2.34452 0.00000 0.00000 0.00006 0.00006 2.34457 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-6.761682D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1027 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5219 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3606 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0796 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0332 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9644 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8904 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.794 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3429 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9962 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6481 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.2104 -DE/DX = 0.0 ! ! A25 A(14,11,19) 113.3639 -DE/DX = 0.0 ! ! A26 A(17,11,19) 100.1367 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4683 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.367 -DE/DX = 0.0 ! ! A29 A(14,17,15) 113.8483 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.842 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2461 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4665 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4454 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4833 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7974 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2199 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1626 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.098 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9218 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9865 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1866 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1042 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6637 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.254 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -160.3364 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -2.701 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 27.0163 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -175.3483 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9662 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6486 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.923 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6918 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5486 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 59.3504 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.4764 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7047 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -113.3963 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.2703 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3375 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1023 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3042 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2561 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) -39.9521 -DE/DX = 0.0 ! ! D36 D(19,11,17,15) -164.7267 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 102.0727 -DE/DX = 0.0 ! ! D38 D(16,15,17,14) 134.3308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540516 -1.115912 0.274095 2 6 0 1.468172 -1.388890 -0.506263 3 6 0 0.507907 -0.352719 -0.877109 4 6 0 0.741556 0.997408 -0.372054 5 6 0 1.899605 1.218163 0.488619 6 6 0 2.764199 0.220320 0.786909 7 1 0 -1.223366 0.044950 -2.110429 8 1 0 3.261096 -1.888423 0.543051 9 1 0 1.284736 -2.393281 -0.886760 10 6 0 -0.644808 -0.680078 -1.550009 11 6 0 -0.173372 1.994651 -0.574795 12 1 0 2.044022 2.227961 0.873796 13 1 0 3.636150 0.384486 1.416272 14 1 0 -0.921447 1.980850 -1.359925 15 16 0 -2.061558 -0.337846 0.262624 16 8 0 -1.796307 -1.416499 1.156650 17 8 0 -1.800107 1.083878 0.397529 18 1 0 -0.847575 -1.698188 -1.857572 19 1 0 -0.131864 2.934338 -0.037439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457485 1.460577 0.000000 4 C 2.849542 2.498080 1.460314 0.000000 5 C 2.429958 2.823588 2.503938 1.459647 0.000000 6 C 1.448630 2.437526 2.861500 2.457265 1.353585 7 H 4.604385 3.445812 2.162527 2.791064 4.228998 8 H 1.090113 2.136625 3.457642 3.938721 3.392270 9 H 2.134534 1.089600 2.183448 3.472281 3.913088 10 C 3.696430 2.460997 1.374303 2.474579 3.772712 11 C 4.214428 3.761345 2.462861 1.368462 2.455813 12 H 3.433313 3.913793 3.476382 2.182389 1.090372 13 H 2.180866 3.397224 3.948287 3.457233 2.138024 14 H 4.923936 4.218313 2.778796 2.169936 3.457909 15 S 4.667398 3.762297 2.810937 3.169096 4.261813 16 O 4.435909 3.663723 3.252262 3.821600 4.587753 17 O 4.867784 4.196793 3.002573 2.657026 3.703269 18 H 4.045023 2.698961 2.146841 3.463862 4.642921 19 H 4.862427 4.633596 3.452405 2.150936 2.710878 6 7 8 9 10 6 C 0.000000 7 H 4.932139 0.000000 8 H 2.180177 5.557813 0.000000 9 H 3.438151 3.705794 2.491032 0.000000 10 C 4.230039 1.083728 4.593156 2.664226 0.000000 11 C 3.692129 2.694808 5.303151 4.634366 2.885736 12 H 2.134673 4.934264 4.305262 5.003194 4.643418 13 H 1.087817 6.013967 2.463594 4.306865 5.315893 14 H 4.614363 2.098123 6.007184 4.921803 2.682014 15 S 4.886139 2.545679 5.550998 4.091892 2.325928 16 O 4.859434 3.624624 5.116301 3.823932 3.032205 17 O 4.661571 2.775222 5.871246 4.822478 2.870394 18 H 4.870202 1.801023 4.762390 2.443846 1.082708 19 H 4.053718 3.719842 5.925215 5.577779 3.951580 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590146 2.495506 0.000000 14 H 1.084544 3.720830 5.570219 0.000000 15 S 3.115616 4.879825 5.858032 3.051044 0.000000 16 O 4.155450 5.301908 5.729096 4.317466 1.425880 17 O 2.102663 4.038947 5.574933 2.159918 1.451846 18 H 3.967005 5.588949 5.929534 3.713277 2.796340 19 H 1.083275 2.462478 4.776291 1.811504 3.810636 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 3.172535 3.705764 0.000000 19 H 4.808950 2.529117 5.028461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515822 -1.170615 -0.231211 2 6 0 -1.428226 -1.401796 0.541503 3 6 0 -0.489765 -0.335276 0.880786 4 6 0 -0.762528 0.998521 0.352485 5 6 0 -1.935419 1.173822 -0.498494 6 6 0 -2.778367 0.149386 -0.767118 7 1 0 1.245058 0.128937 2.085534 8 1 0 -3.220058 -1.965719 -0.476581 9 1 0 -1.215641 -2.393708 0.939179 10 6 0 0.678296 -0.620950 1.546169 11 6 0 0.129661 2.021715 0.524998 12 1 0 -2.109187 2.172005 -0.901416 13 1 0 -3.661229 0.279696 -1.389147 14 1 0 0.886743 2.041717 1.301312 15 16 0 2.065395 -0.279737 -0.289443 16 8 0 1.816784 -1.381940 -1.159197 17 8 0 1.767282 1.132215 -0.448745 18 1 0 0.909714 -1.627533 1.870965 19 1 0 0.058769 2.949357 -0.029927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574781 0.8107779 0.6889348 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058274 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243044 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808401 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142003 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209085 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857457 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838218 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529675 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101383 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856487 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848880 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808459 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621891 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645447 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852575 Mulliken charges: 1 1 C -0.058274 2 C -0.243044 3 C 0.191599 4 C -0.142003 5 C -0.079239 6 C -0.209085 7 H 0.173324 8 H 0.142543 9 H 0.161782 10 C -0.529675 11 C -0.101383 12 H 0.143513 13 H 0.153604 14 H 0.151120 15 S 1.191541 16 O -0.621891 17 O -0.645447 18 H 0.173590 19 H 0.147425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084269 2 C -0.081262 3 C 0.191599 4 C -0.142003 5 C 0.064274 6 C -0.055481 10 C -0.182762 11 C 0.197163 15 S 1.191541 16 O -0.621891 17 O -0.645447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4328 Y= 1.3984 Z= 2.4957 Tot= 2.8933 N-N= 3.410649991039D+02 E-N=-6.107102458080D+02 KE=-3.438856069931D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.5405158784,-1.1159124279,0.2 740954117|C,1.4681722234,-1.3888900556,-0.5062626704|C,0.5079071312,-0 .3527191945,-0.8771091682|C,0.7415555833,0.9974082672,-0.3720539593|C, 1.8996050305,1.2181630079,0.4886185737|C,2.7641991563,0.2203196897,0.7 869091133|H,-1.2233655094,0.0449499891,-2.1104291282|H,3.2610958642,-1 .8884232491,0.5430512866|H,1.2847364163,-2.3932805016,-0.8867600945|C, -0.6448079384,-0.6800783101,-1.5500086045|C,-0.1733716838,1.9946511927 ,-0.5747954478|H,2.0440223981,2.2279614373,0.8737955875|H,3.6361499585 ,0.3844860868,1.4162719294|H,-0.9214469197,1.9808498354,-1.3599247539| S,-2.0615580992,-0.3378462528,0.2626242967|O,-1.7963066168,-1.41649910 59,1.1566502188|O,-1.8001074178,1.0838783484,0.3975287057|H,-0.8475751 138,-1.6981877328,-1.8575720491|H,-0.1318643413,2.9343379757,-0.037439 2475||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=4.934e-009 |RMSF=8.074e-006|Dipole=0.1683541,0.5350835,-0.9905164|PG=C01 [X(C8H8O 2S1)]||@ FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:38:12 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5405158784,-1.1159124279,0.2740954117 C,0,1.4681722234,-1.3888900556,-0.5062626704 C,0,0.5079071312,-0.3527191945,-0.8771091682 C,0,0.7415555833,0.9974082672,-0.3720539593 C,0,1.8996050305,1.2181630079,0.4886185737 C,0,2.7641991563,0.2203196897,0.7869091133 H,0,-1.2233655094,0.0449499891,-2.1104291282 H,0,3.2610958642,-1.8884232491,0.5430512866 H,0,1.2847364163,-2.3932805016,-0.8867600945 C,0,-0.6448079384,-0.6800783101,-1.5500086045 C,0,-0.1733716838,1.9946511927,-0.5747954478 H,0,2.0440223981,2.2279614373,0.8737955875 H,0,3.6361499585,0.3844860868,1.4162719294 H,0,-0.9214469197,1.9808498354,-1.3599247539 S,0,-2.0615580992,-0.3378462528,0.2626242967 O,0,-1.7963066168,-1.4164991059,1.1566502188 O,0,-1.8001074178,1.0838783484,0.3975287057 H,0,-0.8475751138,-1.6981877328,-1.8575720491 H,0,-0.1318643413,2.9343379757,-0.0374392475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.1027 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5219 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3606 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0391 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4498 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5854 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0796 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0332 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5028 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9644 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2218 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8904 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.794 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3429 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4712 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9962 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.6481 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.2104 calculate D2E/DX2 analytically ! ! A25 A(14,11,19) 113.3639 calculate D2E/DX2 analytically ! ! A26 A(17,11,19) 100.1367 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4683 calculate D2E/DX2 analytically ! ! A28 A(11,17,15) 121.367 calculate D2E/DX2 analytically ! ! A29 A(14,17,15) 113.8483 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.842 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2461 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4665 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4454 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4833 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7974 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2199 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1626 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.098 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9218 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9865 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1866 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1042 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6637 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.254 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -160.3364 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -2.701 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 27.0163 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -175.3483 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9662 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6486 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.923 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6918 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5486 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 59.3504 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.4764 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7047 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -113.3963 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -6.2703 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3375 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1023 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3042 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2561 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) -39.9521 calculate D2E/DX2 analytically ! ! D36 D(19,11,17,15) -164.7267 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,11) 102.0727 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,14) 134.3308 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.540516 -1.115912 0.274095 2 6 0 1.468172 -1.388890 -0.506263 3 6 0 0.507907 -0.352719 -0.877109 4 6 0 0.741556 0.997408 -0.372054 5 6 0 1.899605 1.218163 0.488619 6 6 0 2.764199 0.220320 0.786909 7 1 0 -1.223366 0.044950 -2.110429 8 1 0 3.261096 -1.888423 0.543051 9 1 0 1.284736 -2.393281 -0.886760 10 6 0 -0.644808 -0.680078 -1.550009 11 6 0 -0.173372 1.994651 -0.574795 12 1 0 2.044022 2.227961 0.873796 13 1 0 3.636150 0.384486 1.416272 14 1 0 -0.921447 1.980850 -1.359925 15 16 0 -2.061558 -0.337846 0.262624 16 8 0 -1.796307 -1.416499 1.156650 17 8 0 -1.800107 1.083878 0.397529 18 1 0 -0.847575 -1.698188 -1.857572 19 1 0 -0.131864 2.934338 -0.037439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457485 1.460577 0.000000 4 C 2.849542 2.498080 1.460314 0.000000 5 C 2.429958 2.823588 2.503938 1.459647 0.000000 6 C 1.448630 2.437526 2.861500 2.457265 1.353585 7 H 4.604385 3.445812 2.162527 2.791064 4.228998 8 H 1.090113 2.136625 3.457642 3.938721 3.392270 9 H 2.134534 1.089600 2.183448 3.472281 3.913088 10 C 3.696430 2.460997 1.374303 2.474579 3.772712 11 C 4.214428 3.761345 2.462861 1.368462 2.455813 12 H 3.433313 3.913793 3.476382 2.182389 1.090372 13 H 2.180866 3.397224 3.948287 3.457233 2.138024 14 H 4.923936 4.218313 2.778796 2.169936 3.457909 15 S 4.667398 3.762297 2.810937 3.169096 4.261813 16 O 4.435909 3.663723 3.252262 3.821600 4.587753 17 O 4.867784 4.196793 3.002573 2.657026 3.703269 18 H 4.045023 2.698961 2.146841 3.463862 4.642921 19 H 4.862427 4.633596 3.452405 2.150936 2.710878 6 7 8 9 10 6 C 0.000000 7 H 4.932139 0.000000 8 H 2.180177 5.557813 0.000000 9 H 3.438151 3.705794 2.491032 0.000000 10 C 4.230039 1.083728 4.593156 2.664226 0.000000 11 C 3.692129 2.694808 5.303151 4.634366 2.885736 12 H 2.134673 4.934264 4.305262 5.003194 4.643418 13 H 1.087817 6.013967 2.463594 4.306865 5.315893 14 H 4.614363 2.098123 6.007184 4.921803 2.682014 15 S 4.886139 2.545679 5.550998 4.091892 2.325928 16 O 4.859434 3.624624 5.116301 3.823932 3.032205 17 O 4.661571 2.775222 5.871246 4.822478 2.870394 18 H 4.870202 1.801023 4.762390 2.443846 1.082708 19 H 4.053718 3.719842 5.925215 5.577779 3.951580 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590146 2.495506 0.000000 14 H 1.084544 3.720830 5.570219 0.000000 15 S 3.115616 4.879825 5.858032 3.051044 0.000000 16 O 4.155450 5.301908 5.729096 4.317466 1.425880 17 O 2.102663 4.038947 5.574933 2.159918 1.451846 18 H 3.967005 5.588949 5.929534 3.713277 2.796340 19 H 1.083275 2.462478 4.776291 1.811504 3.810636 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 3.172535 3.705764 0.000000 19 H 4.808950 2.529117 5.028461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515822 -1.170615 -0.231211 2 6 0 -1.428226 -1.401796 0.541503 3 6 0 -0.489765 -0.335276 0.880786 4 6 0 -0.762528 0.998521 0.352485 5 6 0 -1.935419 1.173822 -0.498494 6 6 0 -2.778367 0.149386 -0.767118 7 1 0 1.245058 0.128937 2.085534 8 1 0 -3.220058 -1.965719 -0.476581 9 1 0 -1.215641 -2.393708 0.939179 10 6 0 0.678296 -0.620950 1.546169 11 6 0 0.129661 2.021715 0.524998 12 1 0 -2.109187 2.172005 -0.901416 13 1 0 -3.661229 0.279696 -1.389147 14 1 0 0.886743 2.041717 1.301312 15 16 0 2.065395 -0.279737 -0.289443 16 8 0 1.816784 -1.381940 -1.159197 17 8 0 1.767282 1.132215 -0.448745 18 1 0 0.909714 -1.627533 1.870965 19 1 0 0.058769 2.949357 -0.029927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574781 0.8107779 0.6889348 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 341.0649991039 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824819939E-02 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058274 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243044 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808401 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142003 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209085 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857457 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838218 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529675 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101383 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856487 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848880 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808459 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621891 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645447 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852575 Mulliken charges: 1 1 C -0.058274 2 C -0.243044 3 C 0.191599 4 C -0.142003 5 C -0.079239 6 C -0.209085 7 H 0.173324 8 H 0.142543 9 H 0.161782 10 C -0.529675 11 C -0.101383 12 H 0.143513 13 H 0.153604 14 H 0.151120 15 S 1.191541 16 O -0.621891 17 O -0.645447 18 H 0.173590 19 H 0.147425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084269 2 C -0.081262 3 C 0.191599 4 C -0.142003 5 C 0.064274 6 C -0.055481 10 C -0.182762 11 C 0.197163 15 S 1.191541 16 O -0.621891 17 O -0.645447 APT charges: 1 1 C 0.092269 2 C -0.377341 3 C 0.421904 4 C -0.389502 5 C 0.002377 6 C -0.388943 7 H 0.186401 8 H 0.172858 9 H 0.181022 10 C -0.820353 11 C 0.035650 12 H 0.161256 13 H 0.194632 14 H 0.133633 15 S 1.084151 16 O -0.584874 17 O -0.518956 18 H 0.226152 19 H 0.187656 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265127 2 C -0.196319 3 C 0.421904 4 C -0.389502 5 C 0.163633 6 C -0.194311 10 C -0.407800 11 C 0.356939 15 S 1.084151 16 O -0.584874 17 O -0.518956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4328 Y= 1.3984 Z= 2.4957 Tot= 2.8933 N-N= 3.410649991039D+02 E-N=-6.107102458011D+02 KE=-3.438856069860D+01 Exact polarizability: 132.266 0.515 127.152 18.894 -2.745 60.011 Approx polarizability: 99.483 5.275 124.261 19.021 1.587 50.927 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 --- -333.9443 -1.0077 -0.3670 -0.0117 1.1697 1.2746 Low frequencies --- 2.1313 63.4879 84.1439 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2477180 16.0789019 44.7038335 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 -- -333.9443 63.4879 84.1439 Red. masses -- 7.0700 7.4413 5.2908 Frc consts -- 0.4645 0.0177 0.0221 IR Inten -- 32.7435 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 18 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1943 176.8038 224.0403 Red. masses -- 6.5567 8.9241 4.8688 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6425 1.3567 19.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7257 295.2012 304.7581 Red. masses -- 3.9089 14.1834 9.0944 Frc consts -- 0.1357 0.7282 0.4977 IR Inten -- 0.1964 60.2791 70.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 17 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 18 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.8053 420.3232 434.7587 Red. masses -- 2.7521 2.6373 2.5786 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.2981 2.7109 9.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.0743 490.1173 558.0315 Red. masses -- 2.8206 4.8936 6.7868 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1190 0.6717 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 18 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 17 18 A A A Frequencies -- 702.9365 711.1122 747.8274 Red. masses -- 1.1935 2.2579 1.1284 Frc consts -- 0.3475 0.6727 0.3718 IR Inten -- 23.6255 0.2166 5.8812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 7 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 14 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 0.12 -0.07 -0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 18 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 19 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 19 20 21 A A A Frequencies -- 812.5950 821.9297 853.9853 Red. masses -- 1.2639 5.8111 2.9227 Frc consts -- 0.4917 2.3130 1.2558 IR Inten -- 41.4660 3.1862 32.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 18 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0399 898.2381 948.7365 Red. masses -- 2.8972 1.9651 1.5130 Frc consts -- 1.3644 0.9342 0.8024 IR Inten -- 59.9555 43.3069 4.0212 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.03 0.02 0.07 -0.04 -0.02 0.02 2 6 0.07 0.05 -0.08 -0.04 0.08 0.08 -0.01 -0.08 -0.02 3 6 -0.03 0.04 0.01 0.04 -0.01 -0.09 0.02 0.02 0.00 4 6 0.04 -0.06 -0.05 -0.03 0.00 0.05 0.02 -0.01 0.00 5 6 0.02 -0.05 0.11 0.06 -0.03 -0.05 -0.03 0.04 -0.08 6 6 -0.02 0.02 0.07 0.05 -0.02 -0.05 -0.05 0.02 0.00 7 1 0.20 -0.02 -0.25 -0.10 0.07 -0.03 0.34 -0.27 0.13 8 1 -0.02 0.02 0.17 0.26 -0.12 -0.30 0.03 -0.02 -0.17 9 1 -0.19 0.19 0.42 0.35 -0.06 -0.46 -0.10 -0.03 0.11 10 6 -0.07 0.05 -0.05 -0.04 0.00 -0.01 0.04 0.09 0.02 11 6 -0.05 -0.06 0.00 -0.01 -0.05 0.01 0.07 -0.04 0.09 12 1 0.31 -0.11 -0.19 -0.23 0.10 0.41 -0.16 0.09 0.12 13 1 0.26 0.00 -0.33 -0.15 0.08 0.25 0.04 -0.12 -0.15 14 1 -0.01 -0.10 -0.04 0.10 0.00 -0.10 0.22 0.48 -0.12 15 16 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 16 8 0.02 0.13 0.09 0.01 0.07 0.05 0.00 0.00 0.00 17 8 0.01 -0.21 0.02 0.01 -0.12 0.02 0.00 -0.01 0.00 18 1 -0.03 -0.02 -0.30 0.09 0.01 -0.10 -0.28 -0.07 -0.16 19 1 0.08 -0.16 -0.16 0.01 -0.13 -0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 959.0033 962.0420 985.2744 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9194 2.9320 2.9930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 8 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 0.06 -0.16 -0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 19 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.4580 1054.7896 1106.2026 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2682 6.1925 5.2024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 18 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2173 1185.7178 1194.5091 Red. masses -- 1.3588 13.4906 1.0618 Frc consts -- 1.0907 11.1749 0.8926 IR Inten -- 6.2851 185.4411 2.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7811 1307.3472 1322.7470 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4716 20.4037 25.6632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 8 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 19 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2685 1382.5791 1446.7378 Red. masses -- 1.8929 1.9373 6.5334 Frc consts -- 2.0605 2.1818 8.0570 IR Inten -- 5.7076 11.0012 22.7621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 19 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.1326 1650.0479 1661.7883 Red. masses -- 8.4118 9.6649 9.8385 Frc consts -- 12.2962 15.5039 16.0078 IR Inten -- 116.2251 76.2371 9.7787 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5286 2708.0596 2717.0779 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0519 4.7360 4.7625 IR Inten -- 37.1980 39.7822 50.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 19 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2754 2747.3628 2756.1479 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8324 53.2173 80.5993 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 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 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7852 2765.5202 2775.8876 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7821 IR Inten -- 212.2804 203.2616 125.2653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 8 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 13 1 0.23 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 14 1 0.38 0.01 0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.847722225.937722619.61094 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03332 Z -0.02944 0.03291 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65748 0.81078 0.68893 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.06 165.74 254.38 322.34 (Kelvin) 349.23 424.73 438.48 501.85 604.75 625.52 644.68 705.17 802.88 1011.37 1023.13 1075.96 1169.14 1182.57 1228.69 1286.32 1292.36 1365.02 1379.79 1384.16 1417.59 1492.67 1517.61 1591.58 1679.36 1705.98 1718.63 1831.25 1880.98 1903.14 1955.68 1989.22 2081.53 2266.26 2374.05 2390.94 2497.04 3896.29 3909.26 3948.40 3952.84 3965.48 3973.59 3978.96 3993.88 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.775 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720407D-44 -44.142422 -101.641682 Total V=0 0.373277D+17 16.572031 38.158512 Vib (Bot) 0.932952D-58 -58.030141 -133.619337 Vib (Bot) 1 0.325127D+01 0.512054 1.179047 Vib (Bot) 2 0.244591D+01 0.388440 0.894416 Vib (Bot) 3 0.177596D+01 0.249433 0.574341 Vib (Bot) 4 0.113725D+01 0.055857 0.128615 Vib (Bot) 5 0.881387D+00 -0.054834 -0.126259 Vib (Bot) 6 0.806821D+00 -0.093223 -0.214653 Vib (Bot) 7 0.645957D+00 -0.189796 -0.437023 Vib (Bot) 8 0.622344D+00 -0.205969 -0.474262 Vib (Bot) 9 0.529357D+00 -0.276252 -0.636093 Vib (Bot) 10 0.417645D+00 -0.379192 -0.873123 Vib (Bot) 11 0.399279D+00 -0.398723 -0.918095 Vib (Bot) 12 0.383318D+00 -0.416441 -0.958890 Vib (Bot) 13 0.338264D+00 -0.470744 -1.083929 Vib (Bot) 14 0.279053D+00 -0.554313 -1.276354 Vib (V=0) 0.483406D+03 2.684312 6.180857 Vib (V=0) 1 0.378950D+01 0.578582 1.332233 Vib (V=0) 2 0.299649D+01 0.476613 1.097442 Vib (V=0) 3 0.234500D+01 0.370143 0.852287 Vib (V=0) 4 0.174231D+01 0.241126 0.555214 Vib (V=0) 5 0.151333D+01 0.179934 0.414314 Vib (V=0) 6 0.144919D+01 0.161125 0.371004 Vib (V=0) 7 0.131686D+01 0.119540 0.275250 Vib (V=0) 8 0.129832D+01 0.113381 0.261070 Vib (V=0) 9 0.122816D+01 0.089255 0.205518 Vib (V=0) 10 0.115148D+01 0.061257 0.141049 Vib (V=0) 11 0.113986D+01 0.056852 0.130907 Vib (V=0) 12 0.113003D+01 0.053088 0.122241 Vib (V=0) 13 0.110367D+01 0.042841 0.098645 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901997D+06 5.955205 13.712366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001330 0.000002203 0.000000408 2 6 -0.000001715 -0.000000483 -0.000000327 3 6 -0.000002200 0.000001053 0.000004734 4 6 0.000014808 -0.000006389 -0.000002913 5 6 -0.000003189 0.000001365 -0.000004398 6 6 0.000000877 -0.000003231 0.000000219 7 1 -0.000000499 -0.000002700 0.000003720 8 1 -0.000000190 -0.000000059 0.000000139 9 1 -0.000000608 -0.000000104 0.000000993 10 6 -0.000004423 0.000006468 0.000005852 11 6 -0.000038885 -0.000007544 0.000021165 12 1 0.000000157 -0.000000149 0.000000060 13 1 -0.000000020 0.000000131 -0.000000359 14 1 0.000004722 -0.000001000 -0.000004024 15 16 0.000009488 -0.000016682 -0.000013656 16 8 0.000000481 0.000001904 -0.000003135 17 8 0.000008850 0.000016334 -0.000007057 18 1 -0.000001299 0.000003106 0.000003218 19 1 0.000012315 0.000005778 -0.000004640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038885 RMS 0.000008075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041933 RMS 0.000010557 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 --- -0.03922 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01750 0.01965 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02889 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07428 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19688 0.24026 0.26148 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31179 0.40348 0.41841 0.44149 0.46896 Eigenvalues --- 0.49348 0.60781 0.64171 0.67695 0.70871 Eigenvalues --- 0.89960 Eigenvectors required to have negative eigenvalues: R16 D19 D25 D28 D17 1 -0.70880 0.30534 -0.29615 -0.25691 0.23910 R18 R20 A27 R7 D18 1 -0.17509 0.14858 -0.13247 0.12603 -0.11692 Angle between quadratic step and forces= 87.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029336 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 0.00000 0.00000 0.00002 0.00002 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00000 0.00004 0.00004 2.75963 R7 2.59706 0.00000 0.00000 -0.00005 -0.00005 2.59701 R8 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R9 2.58602 0.00000 0.00000 -0.00004 -0.00004 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 3.97346 -0.00002 0.00000 0.00067 0.00067 3.97413 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 4.08165 -0.00001 0.00000 -0.00013 -0.00013 4.08153 R19 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 2.74359 0.00001 0.00000 -0.00004 -0.00004 2.74355 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12206 -0.00001 0.00000 0.00001 0.00001 2.12208 A10 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00002 0.00000 0.00001 0.00001 2.11244 A12 2.10317 0.00002 0.00000 0.00000 0.00000 2.10318 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A20 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A23 1.70428 -0.00004 0.00000 0.00000 0.00000 1.70428 A24 2.13297 0.00000 0.00000 -0.00005 -0.00005 2.13293 A25 1.97857 0.00000 0.00000 0.00002 0.00002 1.97860 A26 1.74771 0.00004 0.00000 0.00047 0.00047 1.74819 A27 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 A28 2.11825 -0.00003 0.00000 -0.00008 -0.00008 2.11817 A29 1.98703 -0.00003 0.00000 -0.00005 -0.00005 1.98698 D1 0.01470 0.00000 0.00000 0.00002 0.00002 0.01472 D2 -3.12843 0.00000 0.00000 0.00003 0.00003 -3.12840 D3 -3.13228 0.00000 0.00000 0.00001 0.00001 -3.13227 D4 0.00777 0.00000 0.00000 0.00002 0.00002 0.00780 D5 -0.00165 0.00000 0.00000 0.00010 0.00010 -0.00155 D6 3.13257 0.00000 0.00000 0.00009 0.00009 3.13267 D7 -3.13806 0.00000 0.00000 0.00011 0.00011 -3.13795 D8 -0.00384 0.00000 0.00000 0.00010 0.00010 -0.00373 D9 -0.00284 0.00000 0.00000 -0.00022 -0.00022 -0.00306 D10 -3.02113 0.00001 0.00000 -0.00032 -0.00032 -3.02145 D11 3.14023 0.00000 0.00000 -0.00023 -0.00023 3.14000 D12 0.12194 0.00001 0.00000 -0.00033 -0.00033 0.12161 D13 -0.02071 0.00000 0.00000 0.00030 0.00030 -0.02041 D14 -3.03869 0.00000 0.00000 0.00025 0.00025 -3.03844 D15 2.99610 -0.00001 0.00000 0.00039 0.00039 2.99649 D16 -0.02189 -0.00001 0.00000 0.00035 0.00035 -0.02154 D17 -2.79840 -0.00001 0.00000 -0.00023 -0.00023 -2.79862 D18 -0.04714 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D19 0.47152 0.00000 0.00000 -0.00033 -0.00033 0.47120 D20 -3.06040 0.00001 0.00000 -0.00012 -0.00012 -3.06052 D21 0.03432 0.00000 0.00000 -0.00019 -0.00019 0.03413 D22 -3.11801 0.00000 0.00000 -0.00017 -0.00017 -3.11818 D23 3.05298 0.00000 0.00000 -0.00014 -0.00014 3.05284 D24 -0.09934 0.00000 0.00000 -0.00012 -0.00012 -0.09946 D25 -0.37609 -0.00001 0.00000 0.00019 0.00019 -0.37590 D26 1.03586 -0.00003 0.00000 -0.00024 -0.00024 1.03562 D27 2.90556 -0.00001 0.00000 0.00032 0.00032 2.90588 D28 2.89209 -0.00001 0.00000 0.00014 0.00014 2.89224 D29 -1.97914 -0.00003 0.00000 -0.00029 -0.00029 -1.97943 D30 -0.10944 0.00000 0.00000 0.00027 0.00027 -0.10917 D31 -0.02334 0.00000 0.00000 -0.00001 -0.00001 -0.02336 D32 3.12592 0.00000 0.00000 -0.00001 -0.00001 3.12592 D33 3.12945 0.00000 0.00000 -0.00003 -0.00003 3.12942 D34 -0.00447 0.00000 0.00000 -0.00002 -0.00002 -0.00449 D35 -0.69730 0.00000 0.00000 0.00002 0.00002 -0.69728 D36 -2.87502 0.00000 0.00000 -0.00007 -0.00007 -2.87509 D37 1.78150 0.00000 0.00000 0.00004 0.00004 1.78155 D38 2.34452 0.00000 0.00000 0.00000 0.00000 2.34451 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-3.286265D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,17) 2.1027 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4518 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5219 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3606 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4498 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5854 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0796 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0332 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5028 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9644 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8904 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.794 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3429 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9962 -DE/DX = 0.0 ! ! A23 A(4,11,17) 97.6481 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.2104 -DE/DX = 0.0 ! ! A25 A(14,11,19) 113.3639 -DE/DX = 0.0 ! ! A26 A(17,11,19) 100.1367 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4683 -DE/DX = 0.0 ! ! A28 A(11,17,15) 121.367 -DE/DX = 0.0 ! ! A29 A(14,17,15) 113.8483 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.842 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2461 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4665 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4454 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4833 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7974 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2199 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1626 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.098 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9218 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9865 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1866 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1042 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6637 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.254 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -160.3364 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -2.701 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 27.0163 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -175.3483 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9662 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6486 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.923 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6918 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5486 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 59.3504 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.4764 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7047 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -113.3963 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.2703 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3375 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1023 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3042 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2561 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) -39.9521 -DE/DX = 0.0 ! ! D36 D(19,11,17,15) -164.7267 -DE/DX = 0.0 ! ! D37 D(16,15,17,11) 102.0727 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:38:18 2017.