Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7484. 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 06-Nov-2017 ****************************************** %chk=H:\y3c\exercise 3\ult solution\exo ts2.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 -2.69321 -1.16463 -0.47264 C -1.54009 -1.58033 0.10313 C -0.55915 -0.63144 0.62487 C -0.85992 0.79045 0.49228 C -2.10495 1.17234 -0.16491 C -2.98508 0.24655 -0.61443 H 0.91511 -2.12058 1.10408 H -3.43226 -1.87399 -0.84555 H -1.31147 -2.63947 0.21459 C 0.65706 -1.06938 1.08421 C 0.06832 1.7407 0.82956 H -2.30239 2.23985 -0.26953 H -3.92208 0.52791 -1.08972 H 0.89271 1.5677 1.5117 O 1.43387 1.21154 -0.53252 O 3.22947 -0.62626 -0.146 S 1.95848 -0.14353 -0.58229 H -0.04114 2.78018 0.54308 H 1.27267 -0.49379 1.76766 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.05D+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) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1444 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6097 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0019 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5118 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4941 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6121 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4927 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9989 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9392 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8327 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9931 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6102 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0098 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 96.3955 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1106 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3438 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 98.2043 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.082 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 106.1698 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7415 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1529 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9861 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.898 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0648 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2758 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6132 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7732 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3378 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5768 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5951 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4588 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5229 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8047 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1764 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1306 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2411 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9267 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8375 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6541 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4351 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6919 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9481 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0961 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5438 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5891 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 62.4927 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3717 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2169 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -109.7013 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8223 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1718 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9437 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4956 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3889 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -56.661 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) 179.5197 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) -104.3922 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) -75.7205 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 -2.693210 -1.164630 -0.472645 2 6 0 -1.540092 -1.580326 0.103131 3 6 0 -0.559147 -0.631442 0.624874 4 6 0 -0.859918 0.790453 0.492278 5 6 0 -2.104955 1.172341 -0.164906 6 6 0 -2.985078 0.246549 -0.614431 7 1 0 0.915108 -2.120579 1.104081 8 1 0 -3.432265 -1.873993 -0.845546 9 1 0 -1.311467 -2.639469 0.214586 10 6 0 0.657061 -1.069379 1.084213 11 6 0 0.068318 1.740699 0.829557 12 1 0 -2.302390 2.239846 -0.269533 13 1 0 -3.922076 0.527909 -1.089718 14 1 0 0.892712 1.567699 1.511700 15 8 0 1.433874 1.211540 -0.532518 16 8 0 3.229471 -0.626260 -0.146002 17 16 0 1.958476 -0.143527 -0.582294 18 1 0 -0.041136 2.780182 0.543081 19 1 0 1.272669 -0.493788 1.767663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354253 0.000000 3 C 2.458264 1.461112 0.000000 4 C 2.848576 2.496931 1.459394 0.000000 5 C 2.429440 2.822780 2.503379 1.458714 0.000000 6 C 1.448004 2.437284 2.862147 2.457019 1.354171 7 H 4.052143 2.705879 2.149557 3.463976 4.644828 8 H 1.090162 2.136948 3.458450 3.937768 3.391928 9 H 2.134631 1.089255 2.183230 3.470645 3.911973 10 C 3.695564 2.459892 1.371839 2.471960 3.770191 11 C 4.214582 3.760836 2.462247 1.370528 2.456645 12 H 3.432849 3.913271 3.476083 2.182160 1.090639 13 H 2.180729 3.397262 3.948824 3.456653 2.138340 14 H 4.925656 4.220505 2.780391 2.171415 3.457358 15 O 4.762624 4.128321 2.950978 2.547352 3.558087 16 O 5.956063 4.870424 3.866251 4.374651 5.629513 17 S 4.763701 3.843719 2.834385 3.157589 4.291525 18 H 4.860734 4.631895 3.451696 2.152210 2.710304 19 H 4.604042 3.444250 2.163438 2.797107 4.233102 6 7 8 9 10 6 C 0.000000 7 H 4.875247 0.000000 8 H 2.179470 4.770902 0.000000 9 H 3.437636 2.453178 2.491509 0.000000 10 C 4.228739 1.082592 4.592816 2.663932 0.000000 11 C 3.693347 3.962560 5.303400 4.633343 2.882361 12 H 2.135006 5.590386 4.304890 5.002401 4.641330 13 H 1.087670 5.935115 2.463467 4.306828 5.314678 14 H 4.615531 3.710802 6.008933 4.923533 2.681876 15 O 4.523831 3.748412 5.770425 4.788040 2.901698 16 O 6.292999 3.025222 6.813583 4.980276 2.885667 17 S 4.959023 2.800216 5.667795 4.190139 2.308274 18 H 4.052891 5.024598 5.923629 5.576223 3.949610 19 H 4.934661 1.792942 5.556099 3.700507 1.085072 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591048 2.495359 0.000000 14 H 1.083916 3.719308 5.570523 0.000000 15 O 2.000000 3.884101 5.428077 2.144419 0.000000 16 O 4.067812 6.231477 7.305294 3.608583 2.598283 17 S 3.019326 4.892163 5.940471 2.906709 1.453923 18 H 1.083777 2.462839 4.774983 1.811190 2.406908 19 H 2.706185 4.940037 6.016134 2.111780 2.867920 16 17 18 19 16 O 0.000000 17 S 1.427869 0.000000 18 H 4.772374 3.716583 0.000000 19 H 2.740207 2.472916 3.734242 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 -2.721617 -1.115342 -0.445035 2 6 0 -1.567646 -1.552706 0.112699 3 6 0 -0.567232 -0.622755 0.631556 4 6 0 -0.849501 0.804430 0.516236 5 6 0 -2.096828 1.210069 -0.122104 6 6 0 -2.995245 0.301093 -0.569755 7 1 0 0.891531 -2.136952 1.078560 8 1 0 -3.475019 -1.810638 -0.815711 9 1 0 -1.352652 -2.615977 0.211228 10 6 0 0.648107 -1.082104 1.071888 11 6 0 0.096018 1.738277 0.851304 12 1 0 -2.280438 2.281198 -0.214105 13 1 0 -3.933820 0.600140 -1.030920 14 1 0 0.926019 1.547133 1.521704 15 8 0 1.437535 1.203373 -0.532247 16 8 0 3.211557 -0.663026 -0.185160 17 16 0 1.942349 -0.158346 -0.601354 18 1 0 -0.002203 2.781930 0.576140 19 1 0 1.279925 -0.521859 1.753294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268160 0.7064781 0.6014382 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 338.5847698121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.355528085652E-02 A.U. after 22 cycles NFock= 21 Conv=0.94D-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=1.43D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.35D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=2.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.62D-06 Max=9.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.58D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.69D-07 Max=7.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.81D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.74D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.17D-09 Max=5.61D-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 -- -1.17056 -1.10275 -1.08169 -1.01944 -0.99316 Alpha occ. eigenvalues -- -0.90720 -0.85036 -0.77647 -0.75117 -0.71634 Alpha occ. eigenvalues -- -0.63807 -0.61510 -0.59426 -0.56680 -0.54669 Alpha occ. eigenvalues -- -0.54139 -0.53135 -0.51804 -0.51494 -0.49649 Alpha occ. eigenvalues -- -0.48052 -0.45859 -0.44755 -0.43636 -0.42822 Alpha occ. eigenvalues -- -0.40245 -0.37823 -0.34279 -0.31184 Alpha virt. eigenvalues -- -0.03717 -0.01366 0.02162 0.03026 0.04262 Alpha virt. eigenvalues -- 0.08831 0.10143 0.13854 0.14003 0.15644 Alpha virt. eigenvalues -- 0.16583 0.17906 0.18453 0.18976 0.20266 Alpha virt. eigenvalues -- 0.20423 0.20833 0.21011 0.21163 0.21945 Alpha virt. eigenvalues -- 0.22160 0.22305 0.23398 0.27845 0.28740 Alpha virt. eigenvalues -- 0.29352 0.29936 0.33001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051554 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.262911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792474 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163412 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062011 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.227135 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 O 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 S 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 0.820782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839249 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548784 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.067271 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857918 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 O 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 S 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 0.845300 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854024 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.634270 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638052 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.803053 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852024 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.820591 Mulliken charges: 1 1 C -0.051554 2 C -0.262911 3 C 0.207526 4 C -0.163412 5 C -0.062011 6 C -0.227135 7 H 0.179218 8 H 0.140812 9 H 0.160751 10 C -0.548784 11 C -0.067271 12 H 0.142082 13 H 0.154700 14 H 0.145976 15 O -0.634270 16 O -0.638052 17 S 1.196947 18 H 0.147976 19 H 0.179409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089259 2 C -0.102160 3 C 0.207526 4 C -0.163412 5 C 0.080072 6 C -0.072435 10 C -0.190156 11 C 0.226681 15 O -0.634270 16 O -0.638052 17 S 1.196947 APT charges: 1 1 C -0.051554 2 C -0.262911 3 C 0.207526 4 C -0.163412 5 C -0.062011 6 C -0.227135 7 H 0.179218 8 H 0.140812 9 H 0.160751 10 C -0.548784 11 C -0.067271 12 H 0.142082 13 H 0.154700 14 H 0.145976 15 O -0.634270 16 O -0.638052 17 S 1.196947 18 H 0.147976 19 H 0.179409 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.089259 2 C -0.102160 3 C 0.207526 4 C -0.163412 5 C 0.080072 6 C -0.072435 10 C -0.190156 11 C 0.226681 15 O -0.634270 16 O -0.638052 17 S 1.196947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7825 Y= 0.7123 Z= -0.3126 Tot= 2.8892 N-N= 3.385847698121D+02 E-N=-6.055948206763D+02 KE=-3.434419482407D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.801 -15.157 107.733 15.539 -1.737 38.422 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 -0.001328009 0.001971253 -0.000648731 2 6 0.001984038 0.000675188 0.001306285 3 6 -0.008208399 0.004117814 -0.001677515 4 6 -0.007821933 -0.008419609 -0.001201296 5 6 0.002546484 0.000299653 0.001660791 6 6 -0.000655373 -0.002432545 -0.000336106 7 1 0.000108232 -0.000182358 0.000074974 8 1 0.000016619 -0.000000789 -0.000016263 9 1 0.000001018 0.000026358 -0.000010507 10 6 0.005877820 0.001573022 -0.002098277 11 6 0.008899244 0.003405829 -0.002541057 12 1 0.000001816 -0.000025715 -0.000011242 13 1 0.000057547 -0.000013089 0.000009926 14 1 -0.001259364 0.000878569 0.003498935 15 8 -0.004313253 0.006633672 0.001171625 16 8 0.002101631 -0.000185359 0.000428400 17 16 0.003341498 -0.008320158 -0.002644686 18 1 -0.000613632 0.000703847 0.000393552 19 1 -0.000735984 -0.000705581 0.002641194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008899244 RMS 0.003153960 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 0.009967063 RMS 0.001971186 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 --- -0.06511 0.00593 0.00766 0.00891 0.01116 Eigenvalues --- 0.01694 0.01803 0.02025 0.02281 0.02302 Eigenvalues --- 0.02633 0.02776 0.02991 0.03042 0.03409 Eigenvalues --- 0.03842 0.06366 0.07750 0.08034 0.08999 Eigenvalues --- 0.10197 0.10637 0.10942 0.10979 0.11171 Eigenvalues --- 0.11286 0.14347 0.14802 0.15030 0.16453 Eigenvalues --- 0.20511 0.23187 0.25800 0.26237 0.26516 Eigenvalues --- 0.26951 0.27273 0.27492 0.27938 0.28060 Eigenvalues --- 0.30471 0.40319 0.41050 0.43182 0.45183 Eigenvalues --- 0.49776 0.64058 0.64696 0.68154 0.71290 Eigenvalues --- 1.06317 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.68380 0.30084 -0.28480 0.24517 -0.24292 R19 A29 R18 R7 R9 1 0.18925 -0.15039 -0.14995 0.14153 0.13438 RFO step: Lambda0=7.841329741D-04 Lambda=-1.07690997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02182407 RMS(Int)= 0.00013977 Iteration 2 RMS(Cart)= 0.00026203 RMS(Int)= 0.00003599 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00110 0.00000 -0.00002 -0.00002 2.55915 R2 2.73633 -0.00174 0.00000 0.00006 0.00006 2.73639 R3 2.06011 -0.00001 0.00000 0.00002 0.00002 2.06013 R4 2.76110 -0.00162 0.00000 0.00000 0.00000 2.76110 R5 2.05839 -0.00003 0.00000 0.00002 0.00002 2.05841 R6 2.75785 -0.00605 0.00000 -0.00019 -0.00019 2.75767 R7 2.59240 0.00464 0.00000 0.00020 0.00020 2.59260 R8 2.75657 -0.00200 0.00000 0.00017 0.00017 2.75674 R9 2.58992 0.00776 0.00000 -0.00041 -0.00041 2.58951 R10 2.55901 0.00130 0.00000 -0.00007 -0.00007 2.55894 R11 2.06101 -0.00002 0.00000 0.00001 0.00001 2.06102 R12 2.05540 -0.00006 0.00000 0.00000 0.00000 2.05540 R13 2.04580 0.00020 0.00000 0.00013 0.00013 2.04593 R14 2.05049 0.00087 0.00000 0.00020 0.00020 2.05069 R15 2.04830 0.00111 0.00000 -0.00013 -0.00021 2.04809 R16 3.77945 0.00051 0.00000 0.13445 0.13439 3.91384 R17 2.04804 0.00063 0.00000 -0.00009 -0.00009 2.04795 R18 4.05236 0.00137 0.00000 0.10086 0.10095 4.15332 R19 2.74752 0.00997 0.00000 -0.00011 -0.00011 2.74741 R20 2.69828 0.00206 0.00000 0.00022 0.00022 2.69851 A1 2.10878 -0.00060 0.00000 0.00002 0.00002 2.10880 A2 2.12109 0.00029 0.00000 0.00002 0.00002 2.12111 A3 2.05331 0.00030 0.00000 -0.00004 -0.00004 2.05327 A4 2.12249 -0.00048 0.00000 -0.00001 -0.00001 2.12248 A5 2.11846 0.00024 0.00000 0.00003 0.00003 2.11849 A6 2.04207 0.00024 0.00000 -0.00002 -0.00002 2.04205 A7 2.05097 0.00111 0.00000 0.00003 0.00003 2.05100 A8 2.10302 0.00184 0.00000 -0.00003 -0.00003 2.10299 A9 2.12253 -0.00299 0.00000 -0.00001 -0.00001 2.12252 A10 2.06225 0.00079 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00189 0.00000 -0.00003 -0.00003 2.11013 A12 2.10299 0.00106 0.00000 0.00003 0.00003 2.10302 A13 2.12387 -0.00025 0.00000 -0.00001 -0.00001 2.12386 A14 2.04202 0.00013 0.00000 -0.00007 -0.00007 2.04194 A15 2.11725 0.00012 0.00000 0.00008 0.00008 2.11733 A16 2.09759 -0.00058 0.00000 -0.00003 -0.00003 2.09756 A17 2.05843 0.00029 0.00000 -0.00003 -0.00003 2.05840 A18 2.12717 0.00029 0.00000 0.00006 0.00006 2.12723 A19 2.12638 -0.00010 0.00000 -0.00003 -0.00003 2.12635 A20 2.14664 -0.00032 0.00000 -0.00014 -0.00014 2.14649 A21 1.94797 -0.00029 0.00000 -0.00018 -0.00018 1.94779 A22 2.16438 -0.00027 0.00000 0.00054 0.00054 2.16492 A23 1.68242 0.00248 0.00000 -0.00736 -0.00728 1.67514 A24 2.13123 -0.00104 0.00000 0.00030 0.00030 2.13153 A25 1.97822 0.00097 0.00000 -0.00017 -0.00018 1.97804 A26 1.71399 -0.00055 0.00000 0.01163 0.01163 1.72562 A27 2.11328 0.00534 0.00000 0.01183 0.01191 2.12519 A28 1.85301 0.00356 0.00000 0.02100 0.02089 1.87390 A29 2.24696 -0.00130 0.00000 -0.00004 -0.00004 2.24693 D1 0.02012 0.00014 0.00000 0.00002 0.00002 0.02014 D2 3.14135 0.00008 0.00000 0.00004 0.00004 3.14139 D3 -3.12236 0.00007 0.00000 0.00001 0.00001 -3.12235 D4 -0.00113 0.00001 0.00000 0.00003 0.00003 -0.00110 D5 -0.00481 0.00007 0.00000 -0.00008 -0.00008 -0.00489 D6 3.13484 -0.00007 0.00000 -0.00010 -0.00010 3.13474 D7 3.13763 0.00014 0.00000 -0.00007 -0.00007 3.13757 D8 -0.00589 -0.00001 0.00000 -0.00009 -0.00009 -0.00599 D9 -0.01007 -0.00029 0.00000 0.00008 0.00008 -0.00999 D10 -3.02981 0.00026 0.00000 0.00017 0.00017 -3.02964 D11 -3.13215 -0.00023 0.00000 0.00006 0.00006 -3.13209 D12 0.13130 0.00032 0.00000 0.00014 0.00014 0.13144 D13 -0.01404 0.00021 0.00000 -0.00012 -0.00012 -0.01416 D14 -3.02250 0.00045 0.00000 -0.00015 -0.00015 -3.02265 D15 3.00425 0.00001 0.00000 -0.00020 -0.00020 3.00404 D16 -0.00421 0.00026 0.00000 -0.00024 -0.00024 -0.00444 D17 -0.03363 -0.00012 0.00000 -0.00072 -0.00072 -0.03434 D18 -2.77224 0.00214 0.00000 0.00041 0.00041 -2.77183 D19 -3.04829 0.00014 0.00000 -0.00063 -0.00063 -3.04892 D20 0.49629 0.00240 0.00000 0.00049 0.00049 0.49678 D21 0.02953 0.00000 0.00000 0.00006 0.00006 0.02959 D22 -3.12323 0.00009 0.00000 0.00007 0.00007 -3.12316 D23 3.03855 -0.00048 0.00000 0.00009 0.00009 3.03864 D24 -0.11421 -0.00039 0.00000 0.00010 0.00010 -0.11411 D25 -0.39425 -0.00202 0.00000 0.00353 0.00359 -0.39067 D26 1.09070 -0.00006 0.00000 -0.01121 -0.01127 1.07943 D27 2.90373 0.00066 0.00000 -0.00202 -0.00202 2.90172 D28 2.88358 -0.00174 0.00000 0.00350 0.00355 2.88713 D29 -1.91465 0.00022 0.00000 -0.01124 -0.01130 -1.92595 D30 -0.10162 0.00095 0.00000 -0.00205 -0.00205 -0.10367 D31 -0.02045 -0.00013 0.00000 0.00004 0.00004 -0.02041 D32 3.12316 0.00003 0.00000 0.00006 0.00006 3.12322 D33 3.13279 -0.00023 0.00000 0.00003 0.00003 3.13282 D34 -0.00679 -0.00007 0.00000 0.00005 0.00005 -0.00673 D35 -0.98892 -0.00208 0.00000 0.00404 0.00403 -0.98489 D36 3.13321 -0.00150 0.00000 0.00287 0.00288 3.13609 D37 -1.82199 -0.00045 0.00000 -0.00235 -0.00251 -1.82450 D38 -1.32157 -0.00035 0.00000 -0.01213 -0.01196 -1.33353 Item Value Threshold Converged? Maximum Force 0.009967 0.000450 NO RMS Force 0.001971 0.000300 NO Maximum Displacement 0.076697 0.001800 NO RMS Displacement 0.021964 0.001200 NO Predicted change in Energy=-1.511885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693992 -1.163883 -0.475750 2 6 0 -1.540823 -1.576520 0.102098 3 6 0 -0.565275 -0.625136 0.629370 4 6 0 -0.871503 0.795802 0.500150 5 6 0 -2.116269 1.174557 -0.159551 6 6 0 -2.991262 0.246520 -0.614315 7 1 0 0.913670 -2.109757 1.108760 8 1 0 -3.429092 -1.875173 -0.852810 9 1 0 -1.308125 -2.635038 0.211133 10 6 0 0.651579 -1.059454 1.090752 11 6 0 0.051688 1.748669 0.842951 12 1 0 -2.317697 2.241572 -0.261592 13 1 0 -3.928022 0.525375 -1.091547 14 1 0 0.876730 1.576654 1.524382 15 8 0 1.472504 1.185096 -0.554617 16 8 0 3.270053 -0.651286 -0.170223 17 16 0 1.999062 -0.169036 -0.607450 18 1 0 -0.059981 2.788250 0.557865 19 1 0 1.262714 -0.483385 1.777967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354244 0.000000 3 C 2.458246 1.461110 0.000000 4 C 2.848546 2.496868 1.459294 0.000000 5 C 2.429413 2.822769 2.503372 1.458802 0.000000 6 C 1.448036 2.437314 2.862159 2.457056 1.354133 7 H 4.052230 2.705965 2.149696 3.464033 4.644982 8 H 1.090174 2.136961 3.458454 3.937750 3.391897 9 H 2.134650 1.089264 2.183222 3.470567 3.911971 10 C 3.695629 2.459963 1.371947 2.471956 3.770284 11 C 4.214344 3.760564 2.461952 1.370310 2.456554 12 H 3.432868 3.913263 3.476033 2.182195 1.090645 13 H 2.180741 3.397274 3.948835 3.456724 2.138341 14 H 4.925558 4.220185 2.779982 2.171428 3.457652 15 O 4.783681 4.139799 2.971751 2.599702 3.610468 16 O 5.993824 4.906602 3.917878 4.438011 5.687379 17 S 4.799148 3.874952 2.883327 3.224567 4.352218 18 H 4.860631 4.631613 3.451324 2.152149 2.710537 19 H 4.604111 3.444315 2.163541 2.797145 4.233235 6 7 8 9 10 6 C 0.000000 7 H 4.875400 0.000000 8 H 2.179485 4.770992 0.000000 9 H 3.437687 2.453167 2.491560 0.000000 10 C 4.228843 1.082660 4.592897 2.663951 0.000000 11 C 3.693186 3.962464 5.303176 4.633053 2.882157 12 H 2.135026 5.590497 4.304919 5.002402 4.641358 13 H 1.087671 5.935255 2.463444 4.306860 5.314777 14 H 4.615696 3.709951 6.008848 4.923065 2.681006 15 O 4.561764 3.732984 5.786174 4.786616 2.901579 16 O 6.340926 3.052126 6.844148 5.004040 2.934803 17 S 5.007601 2.808888 5.695258 4.205798 2.343597 18 H 4.053000 5.024137 5.923549 5.575853 3.949064 19 H 4.934784 1.792974 5.556178 3.700513 1.085176 11 12 13 14 15 11 C 0.000000 12 H 2.660255 0.000000 13 H 4.590950 2.495457 0.000000 14 H 1.083804 3.719702 5.570809 0.000000 15 O 2.071117 3.945583 5.467102 2.197840 0.000000 16 O 4.140552 6.292847 7.351574 3.682851 2.598314 17 S 3.094111 4.956315 5.987226 2.975192 1.453866 18 H 1.083730 2.463260 4.775239 1.810951 2.481175 19 H 2.706087 4.940095 6.016266 2.111173 2.875550 16 17 18 19 16 O 0.000000 17 S 1.427988 0.000000 18 H 4.842483 3.787236 0.000000 19 H 2.802328 2.516196 3.733867 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 -2.718514 -1.137807 -0.450317 2 6 0 -1.565128 -1.555079 0.123757 3 6 0 -0.582604 -0.607552 0.644988 4 6 0 -0.882100 0.814649 0.513897 5 6 0 -2.127586 1.198330 -0.141584 6 6 0 -3.009144 0.273794 -0.590766 7 1 0 0.890681 -2.098671 1.121633 8 1 0 -3.458760 -1.846146 -0.822838 9 1 0 -1.337394 -2.614533 0.234167 10 6 0 0.633881 -1.047083 1.102388 11 6 0 0.047327 1.763526 0.850869 12 1 0 -2.323979 2.266137 -0.245145 13 1 0 -3.946399 0.556398 -1.064809 14 1 0 0.874241 1.588775 1.529327 15 8 0 1.459559 1.189666 -0.551206 16 8 0 3.249260 -0.655042 -0.170075 17 16 0 1.978982 -0.167251 -0.603205 18 1 0 -0.060193 2.803043 0.563961 19 1 0 1.250735 -0.472656 1.785858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0123177 0.6925620 0.5929172 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4408708465 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: "H:\y3c\exercise 3\ult solution\exo ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007092 0.002829 -0.002841 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372153444357E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127732 0.000174077 -0.000062954 2 6 0.000183962 0.000054786 0.000119646 3 6 -0.000666287 0.000238183 -0.000105703 4 6 -0.000789386 -0.000723074 -0.000133853 5 6 0.000239309 0.000042353 0.000181982 6 6 -0.000059553 -0.000233741 -0.000033983 7 1 0.000009757 0.000003521 -0.000013216 8 1 0.000004794 0.000000976 0.000001039 9 1 -0.000003576 0.000003222 -0.000001329 10 6 0.000401040 0.000162888 -0.000134353 11 6 0.000994851 0.000401973 -0.000412210 12 1 -0.000001654 -0.000004993 -0.000000793 13 1 0.000005159 0.000001103 -0.000000274 14 1 -0.000176572 0.000100566 0.000506200 15 8 -0.000433598 0.000534875 0.000055668 16 8 0.000131134 0.000021119 0.000013490 17 16 0.000509764 -0.000811140 -0.000325814 18 1 -0.000137920 0.000111806 0.000120837 19 1 -0.000083492 -0.000078500 0.000225623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994851 RMS 0.000307300 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 0.000979295 RMS 0.000210758 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 --- -0.06131 0.00592 0.00766 0.00891 0.01116 Eigenvalues --- 0.01697 0.01763 0.02019 0.02282 0.02302 Eigenvalues --- 0.02646 0.02779 0.02980 0.03042 0.03400 Eigenvalues --- 0.03740 0.06366 0.07747 0.08014 0.08998 Eigenvalues --- 0.10181 0.10618 0.10941 0.10966 0.11170 Eigenvalues --- 0.11284 0.14345 0.14802 0.15029 0.16453 Eigenvalues --- 0.20508 0.23176 0.25794 0.26237 0.26516 Eigenvalues --- 0.26949 0.27272 0.27486 0.27936 0.28060 Eigenvalues --- 0.30346 0.40319 0.41008 0.43131 0.45176 Eigenvalues --- 0.49757 0.64058 0.64684 0.68135 0.71286 Eigenvalues --- 1.06180 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.67621 0.30917 -0.28867 0.25217 -0.24634 R19 A29 R7 R18 R9 1 0.18524 -0.15224 0.14120 -0.13857 0.13103 RFO step: Lambda0=4.803797046D-06 Lambda=-1.55875318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249233 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55915 0.00009 0.00000 0.00001 0.00001 2.55916 R2 2.73639 -0.00016 0.00000 -0.00004 -0.00004 2.73635 R3 2.06013 0.00000 0.00000 -0.00002 -0.00002 2.06011 R4 2.76110 -0.00014 0.00000 0.00001 0.00001 2.76111 R5 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05840 R6 2.75767 -0.00044 0.00000 0.00021 0.00021 2.75788 R7 2.59260 0.00029 0.00000 -0.00022 -0.00022 2.59238 R8 2.75674 -0.00019 0.00000 -0.00013 -0.00013 2.75660 R9 2.58951 0.00084 0.00000 0.00033 0.00033 2.58984 R10 2.55894 0.00013 0.00000 0.00006 0.00006 2.55900 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04593 0.00000 0.00000 -0.00011 -0.00011 2.04583 R14 2.05069 0.00005 0.00000 -0.00018 -0.00018 2.05051 R15 2.04809 0.00016 0.00000 0.00019 0.00019 2.04828 R16 3.91384 0.00014 0.00000 0.01211 0.01211 3.92596 R17 2.04795 0.00009 0.00000 0.00007 0.00007 2.04802 R18 4.15332 0.00024 0.00000 0.01626 0.01626 4.16958 R19 2.74741 0.00098 0.00000 0.00005 0.00005 2.74746 R20 2.69851 0.00011 0.00000 -0.00022 -0.00022 2.69829 A1 2.10880 -0.00005 0.00000 -0.00001 -0.00001 2.10879 A2 2.12111 0.00002 0.00000 -0.00002 -0.00002 2.12110 A3 2.05327 0.00003 0.00000 0.00003 0.00003 2.05330 A4 2.12248 -0.00004 0.00000 0.00001 0.00001 2.12249 A5 2.11849 0.00002 0.00000 -0.00003 -0.00003 2.11846 A6 2.04205 0.00002 0.00000 0.00002 0.00002 2.04207 A7 2.05100 0.00011 0.00000 -0.00003 -0.00003 2.05097 A8 2.10299 0.00014 0.00000 0.00002 0.00002 2.10301 A9 2.12252 -0.00025 0.00000 0.00003 0.00003 2.12255 A10 2.06225 0.00003 0.00000 -0.00001 -0.00001 2.06224 A11 2.11013 -0.00004 0.00000 0.00003 0.00003 2.11016 A12 2.10302 0.00000 0.00000 -0.00002 -0.00002 2.10300 A13 2.12386 -0.00001 0.00000 0.00001 0.00001 2.12387 A14 2.04194 0.00001 0.00000 0.00006 0.00006 2.04200 A15 2.11733 0.00000 0.00000 -0.00007 -0.00007 2.11726 A16 2.09756 -0.00004 0.00000 0.00003 0.00003 2.09759 A17 2.05840 0.00002 0.00000 0.00002 0.00002 2.05842 A18 2.12723 0.00002 0.00000 -0.00005 -0.00005 2.12717 A19 2.12635 -0.00001 0.00000 0.00003 0.00003 2.12638 A20 2.14649 -0.00003 0.00000 0.00015 0.00015 2.14665 A21 1.94779 -0.00002 0.00000 0.00016 0.00016 1.94794 A22 2.16492 -0.00006 0.00000 -0.00053 -0.00054 2.16438 A23 1.67514 0.00042 0.00000 -0.00169 -0.00169 1.67344 A24 2.13153 -0.00015 0.00000 -0.00024 -0.00025 2.13129 A25 1.97804 0.00016 0.00000 0.00019 0.00019 1.97823 A26 1.72562 -0.00011 0.00000 0.00318 0.00318 1.72880 A27 2.12519 0.00078 0.00000 0.00237 0.00237 2.12755 A28 1.87390 0.00052 0.00000 0.00205 0.00205 1.87595 A29 2.24693 -0.00015 0.00000 0.00008 0.00008 2.24701 D1 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02012 D2 3.14139 -0.00001 0.00000 -0.00007 -0.00007 3.14133 D3 -3.12235 0.00001 0.00000 0.00002 0.00002 -3.12233 D4 -0.00110 -0.00001 0.00000 -0.00003 -0.00003 -0.00113 D5 -0.00489 0.00001 0.00000 0.00008 0.00008 -0.00482 D6 3.13474 0.00000 0.00000 0.00010 0.00010 3.13484 D7 3.13757 0.00001 0.00000 0.00004 0.00004 3.13761 D8 -0.00599 0.00000 0.00000 0.00006 0.00006 -0.00592 D9 -0.00999 -0.00004 0.00000 -0.00013 -0.00013 -0.01012 D10 -3.02964 -0.00001 0.00000 -0.00032 -0.00032 -3.02996 D11 -3.13209 -0.00002 0.00000 -0.00008 -0.00008 -3.13217 D12 0.13144 0.00001 0.00000 -0.00027 -0.00027 0.13117 D13 -0.01416 0.00005 0.00000 0.00021 0.00021 -0.01395 D14 -3.02265 0.00005 0.00000 0.00020 0.00020 -3.02245 D15 3.00404 0.00005 0.00000 0.00040 0.00040 3.00444 D16 -0.00444 0.00005 0.00000 0.00039 0.00039 -0.00405 D17 -0.03434 0.00002 0.00000 0.00064 0.00064 -0.03371 D18 -2.77183 0.00021 0.00000 -0.00043 -0.00043 -2.77226 D19 -3.04892 0.00002 0.00000 0.00045 0.00045 -3.04847 D20 0.49678 0.00021 0.00000 -0.00062 -0.00062 0.49615 D21 0.02959 -0.00003 0.00000 -0.00015 -0.00015 0.02944 D22 -3.12316 -0.00001 0.00000 -0.00014 -0.00014 -3.12330 D23 3.03864 -0.00003 0.00000 -0.00014 -0.00014 3.03850 D24 -0.11411 -0.00002 0.00000 -0.00013 -0.00013 -0.11424 D25 -0.39067 -0.00023 0.00000 -0.00309 -0.00309 -0.39376 D26 1.07943 0.00009 0.00000 -0.00069 -0.00069 1.07874 D27 2.90172 0.00020 0.00000 0.00196 0.00196 2.90367 D28 2.88713 -0.00023 0.00000 -0.00310 -0.00310 2.88404 D29 -1.92595 0.00009 0.00000 -0.00070 -0.00070 -1.92665 D30 -0.10367 0.00020 0.00000 0.00195 0.00195 -0.10172 D31 -0.02041 0.00000 0.00000 0.00001 0.00001 -0.02040 D32 3.12322 0.00001 0.00000 -0.00001 -0.00001 3.12321 D33 3.13282 -0.00002 0.00000 -0.00001 -0.00001 3.13281 D34 -0.00673 -0.00001 0.00000 -0.00003 -0.00003 -0.00676 D35 -0.98489 -0.00029 0.00000 -0.00253 -0.00253 -0.98742 D36 3.13609 -0.00021 0.00000 -0.00257 -0.00257 3.13352 D37 -1.82450 -0.00005 0.00000 0.00300 0.00300 -1.82150 D38 -1.33353 -0.00004 0.00000 0.00090 0.00090 -1.33263 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.010153 0.001800 NO RMS Displacement 0.002493 0.001200 NO Predicted change in Energy=-5.391671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694187 -1.163698 -0.475950 2 6 0 -1.541053 -1.576199 0.102076 3 6 0 -0.565821 -0.624716 0.629773 4 6 0 -0.872310 0.796288 0.500605 5 6 0 -2.117016 1.174832 -0.159176 6 6 0 -2.991732 0.246650 -0.614265 7 1 0 0.913221 -2.109014 1.109248 8 1 0 -3.429034 -1.875081 -0.853297 9 1 0 -1.308198 -2.634689 0.210972 10 6 0 0.650780 -1.058849 1.091650 11 6 0 0.050759 1.749449 0.843607 12 1 0 -2.318751 2.241797 -0.261083 13 1 0 -3.928482 0.525425 -1.091562 14 1 0 0.874064 1.577784 1.527385 15 8 0 1.474692 1.181054 -0.558341 16 8 0 3.275425 -0.651790 -0.172166 17 16 0 2.004042 -0.172039 -0.610622 18 1 0 -0.062226 2.789319 0.559958 19 1 0 1.261786 -0.482697 1.778760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458265 1.461116 0.000000 4 C 2.848585 2.496945 1.459408 0.000000 5 C 2.429443 2.822793 2.503401 1.458732 0.000000 6 C 1.448014 2.437292 2.862159 2.457027 1.354162 7 H 4.052144 2.705873 2.149559 3.464008 4.644877 8 H 1.090163 2.136947 3.458453 3.937778 3.391926 9 H 2.134630 1.089257 2.183234 3.470661 3.911988 10 C 3.695560 2.459885 1.371831 2.471977 3.770224 11 C 4.214545 3.760807 2.462225 1.370483 2.456625 12 H 3.432858 3.913284 3.476102 2.182168 1.090640 13 H 2.180733 3.397266 3.948836 3.456667 2.138336 14 H 4.925596 4.220415 2.780285 2.171368 3.457371 15 O 4.783744 4.139240 2.972560 2.603427 3.613826 16 O 5.999217 4.912046 3.924158 4.444464 5.693429 17 S 4.803632 3.879085 2.889237 3.232009 4.359012 18 H 4.860727 4.631882 3.451683 2.152192 2.710328 19 H 4.604042 3.444259 2.163443 2.797114 4.233119 6 7 8 9 10 6 C 0.000000 7 H 4.875275 0.000000 8 H 2.179475 4.770900 0.000000 9 H 3.437647 2.453148 2.491509 0.000000 10 C 4.228754 1.082604 4.592813 2.663918 0.000000 11 C 3.693311 3.962593 5.303363 4.633321 2.882375 12 H 2.135005 5.590439 4.304895 5.002416 4.641364 13 H 1.087671 5.935143 2.463463 4.306832 5.314694 14 H 4.615513 3.710641 6.008875 4.923428 2.681708 15 O 4.563462 3.731039 5.785628 4.784999 2.901460 16 O 6.346645 3.057046 6.849099 5.008821 2.941376 17 S 5.013289 2.810643 5.698908 4.208396 2.348506 18 H 4.052896 5.024628 5.923623 5.576208 3.949616 19 H 4.934666 1.792945 5.556100 3.700520 1.085081 11 12 13 14 15 11 C 0.000000 12 H 2.660325 0.000000 13 H 4.591021 2.495367 0.000000 14 H 1.083906 3.719355 5.570529 0.000000 15 O 2.077526 3.950158 5.468863 2.206446 0.000000 16 O 4.146832 6.298854 7.357132 3.691343 2.598286 17 S 3.101969 4.963398 5.992712 2.984930 1.453893 18 H 1.083767 2.462884 4.775004 1.811179 2.489824 19 H 2.706210 4.940048 6.016140 2.111659 2.876706 16 17 18 19 16 O 0.000000 17 S 1.427872 0.000000 18 H 4.849448 3.795966 0.000000 19 H 2.808816 2.521229 3.734243 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 -2.718497 -1.139693 -0.451039 2 6 0 -1.565285 -1.555310 0.124596 3 6 0 -0.584360 -0.606361 0.646268 4 6 0 -0.885239 0.815528 0.513696 5 6 0 -2.130425 1.197326 -0.143299 6 6 0 -3.010507 0.271474 -0.592752 7 1 0 0.889903 -2.095445 1.125621 8 1 0 -3.457546 -1.849105 -0.823863 9 1 0 -1.336569 -2.614440 0.236014 10 6 0 0.631856 -1.044235 1.105621 11 6 0 0.042944 1.765811 0.850834 12 1 0 -2.327964 2.264820 -0.247852 13 1 0 -3.947582 0.552757 -1.067935 14 1 0 0.867686 1.592751 1.532525 15 8 0 1.459989 1.187083 -0.553863 16 8 0 3.254166 -0.652194 -0.167755 17 16 0 1.983436 -0.168399 -0.603654 18 1 0 -0.066540 2.805276 0.564343 19 1 0 1.247479 -0.468577 1.789013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111664 0.6910153 0.5920156 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3223866955 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: "H:\y3c\exercise 3\ult solution\exo ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000656 0.000297 -0.000297 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372765673171E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008418 0.000011052 -0.000004139 2 6 0.000011924 0.000003914 0.000007745 3 6 -0.000059293 0.000017557 -0.000003328 4 6 -0.000046160 -0.000047074 -0.000014612 5 6 0.000016182 0.000002100 0.000008540 6 6 -0.000003678 -0.000014736 -0.000001932 7 1 0.000003131 -0.000000316 -0.000003140 8 1 0.000000289 0.000000184 -0.000000063 9 1 -0.000000087 0.000000217 -0.000000192 10 6 0.000008281 0.000009947 0.000005023 11 6 0.000062374 0.000030056 -0.000014882 12 1 0.000000042 -0.000000271 0.000000138 13 1 0.000000194 -0.000000082 0.000000160 14 1 -0.000011222 0.000013419 0.000039445 15 8 -0.000048997 0.000022319 0.000008683 16 8 0.000017193 0.000002916 -0.000000239 17 16 0.000073010 -0.000057463 -0.000056224 18 1 -0.000010521 0.000010018 0.000009665 19 1 -0.000004243 -0.000003757 0.000019351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073010 RMS 0.000023794 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 0.000150700 RMS 0.000030022 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 --- -0.06076 0.00593 0.00761 0.00891 0.01115 Eigenvalues --- 0.01700 0.01747 0.02020 0.02282 0.02302 Eigenvalues --- 0.02646 0.02783 0.02998 0.03042 0.03395 Eigenvalues --- 0.03670 0.06360 0.07737 0.08006 0.08998 Eigenvalues --- 0.10166 0.10596 0.10938 0.10954 0.11168 Eigenvalues --- 0.11283 0.14342 0.14802 0.15029 0.16453 Eigenvalues --- 0.20501 0.23155 0.25795 0.26237 0.26514 Eigenvalues --- 0.26949 0.27272 0.27482 0.27935 0.28060 Eigenvalues --- 0.30336 0.40319 0.40979 0.43112 0.45171 Eigenvalues --- 0.49731 0.64056 0.64645 0.68113 0.71277 Eigenvalues --- 1.05886 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.67409 0.31053 -0.29020 0.25371 -0.24775 R19 A29 R7 R18 R9 1 0.18384 -0.15259 0.14130 -0.13491 0.13005 RFO step: Lambda0=8.828594106D-12 Lambda=-2.36805959D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033982 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73635 -0.00001 0.00000 -0.00002 -0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 -0.00001 0.00000 -0.00002 -0.00002 2.76109 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75788 -0.00003 0.00000 -0.00003 -0.00003 2.75785 R7 2.59238 0.00001 0.00000 0.00002 0.00002 2.59241 R8 2.75660 -0.00001 0.00000 -0.00003 -0.00003 2.75657 R9 2.58984 0.00007 0.00000 0.00009 0.00009 2.58992 R10 2.55900 0.00001 0.00000 0.00002 0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04583 0.00000 0.00000 -0.00002 -0.00002 2.04581 R14 2.05051 0.00001 0.00000 -0.00001 -0.00001 2.05049 R15 2.04828 0.00002 0.00000 0.00002 0.00002 2.04831 R16 3.92596 0.00004 0.00000 0.00041 0.00041 3.92636 R17 2.04802 0.00001 0.00000 0.00002 0.00002 2.04805 R18 4.16958 0.00002 0.00000 0.00176 0.00176 4.17134 R19 2.74746 0.00009 0.00000 0.00007 0.00007 2.74753 R20 2.69829 0.00001 0.00000 0.00000 0.00000 2.69829 A1 2.10879 -0.00001 0.00000 -0.00001 -0.00001 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00001 0.00000 0.00001 0.00001 2.05098 A8 2.10301 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A10 2.06224 -0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00003 0.00000 0.00000 0.00000 2.11016 A12 2.10300 -0.00003 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04200 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11726 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A20 2.14665 0.00000 0.00000 -0.00001 -0.00001 2.14663 A21 1.94794 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67344 0.00010 0.00000 -0.00041 -0.00041 1.67304 A24 2.13129 -0.00003 0.00000 -0.00007 -0.00007 2.13122 A25 1.97823 0.00003 0.00000 -0.00002 -0.00002 1.97822 A26 1.72880 -0.00005 0.00000 0.00029 0.00029 1.72909 A27 2.12755 0.00015 0.00000 0.00056 0.00056 2.12811 A28 1.87595 0.00010 0.00000 0.00022 0.00022 1.87618 A29 2.24701 -0.00002 0.00000 -0.00005 -0.00005 2.24695 D1 0.02012 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14133 -0.00001 0.00000 0.00001 0.00001 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00483 D6 3.13484 0.00000 0.00000 -0.00002 -0.00002 3.13482 D7 3.13761 0.00000 0.00000 -0.00001 -0.00001 3.13760 D8 -0.00592 0.00000 0.00000 -0.00001 -0.00001 -0.00594 D9 -0.01012 -0.00001 0.00000 0.00004 0.00004 -0.01007 D10 -3.02996 -0.00001 0.00000 0.00009 0.00009 -3.02987 D11 -3.13217 0.00000 0.00000 0.00004 0.00004 -3.13213 D12 0.13117 -0.00001 0.00000 0.00009 0.00009 0.13126 D13 -0.01395 0.00001 0.00000 -0.00008 -0.00008 -0.01403 D14 -3.02245 0.00001 0.00000 -0.00001 -0.00001 -3.02246 D15 3.00444 0.00002 0.00000 -0.00012 -0.00012 3.00432 D16 -0.00405 0.00001 0.00000 -0.00006 -0.00006 -0.00411 D17 -0.03371 0.00001 0.00000 0.00008 0.00008 -0.03362 D18 -2.77226 0.00002 0.00000 0.00003 0.00003 -2.77223 D19 -3.04847 0.00000 0.00000 0.00013 0.00013 -3.04834 D20 0.49615 0.00001 0.00000 0.00008 0.00008 0.49623 D21 0.02944 -0.00001 0.00000 0.00007 0.00007 0.02951 D22 -3.12330 -0.00001 0.00000 0.00006 0.00006 -3.12324 D23 3.03850 0.00000 0.00000 0.00000 0.00000 3.03850 D24 -0.11424 0.00000 0.00000 -0.00001 -0.00001 -0.11425 D25 -0.39376 -0.00001 0.00000 -0.00051 -0.00051 -0.39427 D26 1.07874 0.00004 0.00000 0.00010 0.00010 1.07884 D27 2.90367 0.00004 0.00000 0.00016 0.00016 2.90384 D28 2.88404 -0.00001 0.00000 -0.00045 -0.00045 2.88359 D29 -1.92665 0.00004 0.00000 0.00017 0.00017 -1.92648 D30 -0.10172 0.00003 0.00000 0.00023 0.00023 -0.10149 D31 -0.02040 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D32 3.12321 0.00000 0.00000 -0.00002 -0.00002 3.12319 D33 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D34 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D35 -0.98742 -0.00006 0.00000 -0.00099 -0.00099 -0.98840 D36 3.13352 -0.00004 0.00000 -0.00088 -0.00088 3.13264 D37 -1.82150 -0.00001 0.00000 0.00106 0.00106 -1.82045 D38 -1.33263 -0.00001 0.00000 0.00072 0.00072 -1.33191 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.183986D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2064 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0018 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5117 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4939 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6131 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1578 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9033 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4929 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9982 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3099 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9387 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8781 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8326 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9937 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6089 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.01 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8812 -DE/DX = 0.0001 ! ! A24 A(4,11,18) 122.1136 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.053 -DE/DX = -0.0001 ! ! A27 A(11,15,17) 121.8999 -DE/DX = 0.0002 ! ! A28 A(14,15,17) 107.4842 -DE/DX = 0.0001 ! ! A29 A(15,17,16) 128.744 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1531 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9847 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2759 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6129 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7718 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3394 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5796 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6038 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4601 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5157 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7995 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1734 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1418 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2322 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9312 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8391 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6646 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4275 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6865 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9519 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.093 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5454 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5606 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8075 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3683 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2432 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3886 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8279 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1691 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9466 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4967 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3876 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.5749 -DE/DX = -0.0001 ! ! D36 D(18,11,15,17) 179.5374 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) -104.3643 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) -76.3542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.694187 -1.163698 -0.475950 2 6 0 -1.541053 -1.576199 0.102076 3 6 0 -0.565821 -0.624716 0.629773 4 6 0 -0.872310 0.796288 0.500605 5 6 0 -2.117016 1.174832 -0.159176 6 6 0 -2.991732 0.246650 -0.614265 7 1 0 0.913221 -2.109014 1.109248 8 1 0 -3.429034 -1.875081 -0.853297 9 1 0 -1.308198 -2.634689 0.210972 10 6 0 0.650780 -1.058849 1.091650 11 6 0 0.050759 1.749449 0.843607 12 1 0 -2.318751 2.241797 -0.261083 13 1 0 -3.928482 0.525425 -1.091562 14 1 0 0.874064 1.577784 1.527385 15 8 0 1.474692 1.181054 -0.558341 16 8 0 3.275425 -0.651790 -0.172166 17 16 0 2.004042 -0.172039 -0.610622 18 1 0 -0.062226 2.789319 0.559958 19 1 0 1.261786 -0.482697 1.778760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458265 1.461116 0.000000 4 C 2.848585 2.496945 1.459408 0.000000 5 C 2.429443 2.822793 2.503401 1.458732 0.000000 6 C 1.448014 2.437292 2.862159 2.457027 1.354162 7 H 4.052144 2.705873 2.149559 3.464008 4.644877 8 H 1.090163 2.136947 3.458453 3.937778 3.391926 9 H 2.134630 1.089257 2.183234 3.470661 3.911988 10 C 3.695560 2.459885 1.371831 2.471977 3.770224 11 C 4.214545 3.760807 2.462225 1.370483 2.456625 12 H 3.432858 3.913284 3.476102 2.182168 1.090640 13 H 2.180733 3.397266 3.948836 3.456667 2.138336 14 H 4.925596 4.220415 2.780285 2.171368 3.457371 15 O 4.783744 4.139240 2.972560 2.603427 3.613826 16 O 5.999217 4.912046 3.924158 4.444464 5.693429 17 S 4.803632 3.879085 2.889237 3.232009 4.359012 18 H 4.860727 4.631882 3.451683 2.152192 2.710328 19 H 4.604042 3.444259 2.163443 2.797114 4.233119 6 7 8 9 10 6 C 0.000000 7 H 4.875275 0.000000 8 H 2.179475 4.770900 0.000000 9 H 3.437647 2.453148 2.491509 0.000000 10 C 4.228754 1.082604 4.592813 2.663918 0.000000 11 C 3.693311 3.962593 5.303363 4.633321 2.882375 12 H 2.135005 5.590439 4.304895 5.002416 4.641364 13 H 1.087671 5.935143 2.463463 4.306832 5.314694 14 H 4.615513 3.710641 6.008875 4.923428 2.681708 15 O 4.563462 3.731039 5.785628 4.784999 2.901460 16 O 6.346645 3.057046 6.849099 5.008821 2.941376 17 S 5.013289 2.810643 5.698908 4.208396 2.348506 18 H 4.052896 5.024628 5.923623 5.576208 3.949616 19 H 4.934666 1.792945 5.556100 3.700520 1.085081 11 12 13 14 15 11 C 0.000000 12 H 2.660325 0.000000 13 H 4.591021 2.495367 0.000000 14 H 1.083906 3.719355 5.570529 0.000000 15 O 2.077526 3.950158 5.468863 2.206446 0.000000 16 O 4.146832 6.298854 7.357132 3.691343 2.598286 17 S 3.101969 4.963398 5.992712 2.984930 1.453893 18 H 1.083767 2.462884 4.775004 1.811179 2.489824 19 H 2.706210 4.940048 6.016140 2.111659 2.876706 16 17 18 19 16 O 0.000000 17 S 1.427872 0.000000 18 H 4.849448 3.795966 0.000000 19 H 2.808816 2.521229 3.734243 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 -2.718497 -1.139693 -0.451039 2 6 0 -1.565285 -1.555310 0.124596 3 6 0 -0.584360 -0.606361 0.646268 4 6 0 -0.885239 0.815528 0.513696 5 6 0 -2.130425 1.197326 -0.143299 6 6 0 -3.010507 0.271474 -0.592752 7 1 0 0.889903 -2.095445 1.125621 8 1 0 -3.457546 -1.849105 -0.823863 9 1 0 -1.336569 -2.614440 0.236014 10 6 0 0.631856 -1.044235 1.105621 11 6 0 0.042944 1.765811 0.850834 12 1 0 -2.327964 2.264820 -0.247852 13 1 0 -3.947582 0.552757 -1.067935 14 1 0 0.867686 1.592751 1.532525 15 8 0 1.459989 1.187083 -0.553863 16 8 0 3.254166 -0.652194 -0.167755 17 16 0 1.983436 -0.168399 -0.603654 18 1 0 -0.066540 2.805276 0.564343 19 1 0 1.247479 -0.468577 1.789013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111664 0.6910153 0.5920156 ********************************************************************** 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 -- -1.16875 -1.10170 -1.08057 -1.01848 -0.99246 Alpha occ. eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63689 -0.61356 -0.59378 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53154 -0.51863 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44368 -0.43623 -0.42761 Alpha occ. eigenvalues -- -0.40145 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02281 0.03062 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10093 0.13862 0.14009 0.15604 Alpha virt. eigenvalues -- 0.16547 0.17957 0.18548 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21234 0.21968 Alpha virt. eigenvalues -- 0.22121 0.22267 0.23443 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29455 0.29989 0.33110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055077 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142608 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069757 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 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 O 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 S 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 0.823265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858722 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839405 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543389 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 O 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 S 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 0.845507 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 O 0.000000 0.000000 6.638853 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633228 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801840 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852211 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821397 Mulliken charges: 1 1 C -0.055077 2 C -0.259803 3 C 0.204476 4 C -0.142608 5 C -0.069757 6 C -0.221148 7 H 0.176735 8 H 0.141278 9 H 0.160595 10 C -0.543389 11 C -0.089217 12 H 0.143327 13 H 0.154493 14 H 0.147622 15 O -0.638853 16 O -0.633228 17 S 1.198160 18 H 0.147789 19 H 0.178603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086201 2 C -0.099208 3 C 0.204476 4 C -0.142608 5 C 0.073570 6 C -0.066655 10 C -0.188051 11 C 0.206195 15 O -0.638853 16 O -0.633228 17 S 1.198160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8226 Y= 0.5596 Z= -0.3790 Tot= 2.9024 N-N= 3.373223866955D+02 E-N=-6.031605181206D+02 KE=-3.430492209253D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|SCC215|06-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.6941872628,-1.1636977213,-0 .4759500042|C,-1.5410525799,-1.5761990721,0.102075734|C,-0.5658212628, -0.6247157497,0.6297733614|C,-0.8723102,0.7962875435,0.5006047561|C,-2 .1170157003,1.1748321115,-0.1591755277|C,-2.9917319817,0.2466504792,-0 .6142645473|H,0.9132210354,-2.1090144539,1.1092480093|H,-3.4290338948, -1.875080705,-0.8532973502|H,-1.308198346,-2.6346892617,0.2109723009|C ,0.650779529,-1.0588492191,1.0916501093|C,0.0507593898,1.749448869,0.8 436071804|H,-2.3187512045,2.2417965155,-0.2610834914|H,-3.9284815341,0 .5254253844,-1.0915624158|H,0.8740637913,1.57778445,1.5273853656|O,1.4 746921501,1.1810540871,-0.5583408978|O,3.2754251696,-0.651790183,-0.17 21659967|S,2.0040419141,-0.1720391683,-0.6106215905|H,-0.062225909,2.7 89318566,0.5599579492|H,1.2617857964,-0.4826972823,1.7787601353||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=4.676e-009|RMSF=2.379 e-005|Dipole=-1.1109449,0.2159041,-0.1519713|PG=C01 [X(C8H8O2S1)]||@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 15:35:10 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: "H:\y3c\exercise 3\ult solution\exo ts2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6941872628,-1.1636977213,-0.4759500042 C,0,-1.5410525799,-1.5761990721,0.102075734 C,0,-0.5658212628,-0.6247157497,0.6297733614 C,0,-0.8723102,0.7962875435,0.5006047561 C,0,-2.1170157003,1.1748321115,-0.1591755277 C,0,-2.9917319817,0.2466504792,-0.6142645473 H,0,0.9132210354,-2.1090144539,1.1092480093 H,0,-3.4290338948,-1.875080705,-0.8532973502 H,0,-1.308198346,-2.6346892617,0.2109723009 C,0,0.650779529,-1.0588492191,1.0916501093 C,0,0.0507593898,1.749448869,0.8436071804 H,0,-2.3187512045,2.2417965155,-0.2610834914 H,0,-3.9284815341,0.5254253844,-1.0915624158 H,0,0.8740637913,1.57778445,1.5273853656 O,0,1.4746921501,1.1810540871,-0.5583408978 O,0,3.2754251696,-0.651790183,-0.1721659967 S,0,2.0040419141,-0.1720391683,-0.6106215905 H,0,-0.062225909,2.789318566,0.5599579492 H,0,1.2617857964,-0.4826972823,1.7787601353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2064 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5298 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6098 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0018 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5117 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4939 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6131 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1578 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9033 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4929 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9982 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3099 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9387 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8781 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8326 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9937 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6089 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.01 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8812 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1136 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3444 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 99.053 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.8999 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 107.4842 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.744 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1531 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9847 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0648 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2759 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6129 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7718 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3394 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5796 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6038 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4601 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5157 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7995 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1734 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1418 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2322 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9312 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8391 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6646 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4275 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6865 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9519 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.093 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5454 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5606 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8075 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3683 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2432 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3886 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8279 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1691 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9466 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4967 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3876 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -56.5749 calculate D2E/DX2 analytically ! ! D36 D(18,11,15,17) 179.5374 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) -104.3643 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) -76.3542 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 -2.694187 -1.163698 -0.475950 2 6 0 -1.541053 -1.576199 0.102076 3 6 0 -0.565821 -0.624716 0.629773 4 6 0 -0.872310 0.796288 0.500605 5 6 0 -2.117016 1.174832 -0.159176 6 6 0 -2.991732 0.246650 -0.614265 7 1 0 0.913221 -2.109014 1.109248 8 1 0 -3.429034 -1.875081 -0.853297 9 1 0 -1.308198 -2.634689 0.210972 10 6 0 0.650780 -1.058849 1.091650 11 6 0 0.050759 1.749449 0.843607 12 1 0 -2.318751 2.241797 -0.261083 13 1 0 -3.928482 0.525425 -1.091562 14 1 0 0.874064 1.577784 1.527385 15 8 0 1.474692 1.181054 -0.558341 16 8 0 3.275425 -0.651790 -0.172166 17 16 0 2.004042 -0.172039 -0.610622 18 1 0 -0.062226 2.789319 0.559958 19 1 0 1.261786 -0.482697 1.778760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458265 1.461116 0.000000 4 C 2.848585 2.496945 1.459408 0.000000 5 C 2.429443 2.822793 2.503401 1.458732 0.000000 6 C 1.448014 2.437292 2.862159 2.457027 1.354162 7 H 4.052144 2.705873 2.149559 3.464008 4.644877 8 H 1.090163 2.136947 3.458453 3.937778 3.391926 9 H 2.134630 1.089257 2.183234 3.470661 3.911988 10 C 3.695560 2.459885 1.371831 2.471977 3.770224 11 C 4.214545 3.760807 2.462225 1.370483 2.456625 12 H 3.432858 3.913284 3.476102 2.182168 1.090640 13 H 2.180733 3.397266 3.948836 3.456667 2.138336 14 H 4.925596 4.220415 2.780285 2.171368 3.457371 15 O 4.783744 4.139240 2.972560 2.603427 3.613826 16 O 5.999217 4.912046 3.924158 4.444464 5.693429 17 S 4.803632 3.879085 2.889237 3.232009 4.359012 18 H 4.860727 4.631882 3.451683 2.152192 2.710328 19 H 4.604042 3.444259 2.163443 2.797114 4.233119 6 7 8 9 10 6 C 0.000000 7 H 4.875275 0.000000 8 H 2.179475 4.770900 0.000000 9 H 3.437647 2.453148 2.491509 0.000000 10 C 4.228754 1.082604 4.592813 2.663918 0.000000 11 C 3.693311 3.962593 5.303363 4.633321 2.882375 12 H 2.135005 5.590439 4.304895 5.002416 4.641364 13 H 1.087671 5.935143 2.463463 4.306832 5.314694 14 H 4.615513 3.710641 6.008875 4.923428 2.681708 15 O 4.563462 3.731039 5.785628 4.784999 2.901460 16 O 6.346645 3.057046 6.849099 5.008821 2.941376 17 S 5.013289 2.810643 5.698908 4.208396 2.348506 18 H 4.052896 5.024628 5.923623 5.576208 3.949616 19 H 4.934666 1.792945 5.556100 3.700520 1.085081 11 12 13 14 15 11 C 0.000000 12 H 2.660325 0.000000 13 H 4.591021 2.495367 0.000000 14 H 1.083906 3.719355 5.570529 0.000000 15 O 2.077526 3.950158 5.468863 2.206446 0.000000 16 O 4.146832 6.298854 7.357132 3.691343 2.598286 17 S 3.101969 4.963398 5.992712 2.984930 1.453893 18 H 1.083767 2.462884 4.775004 1.811179 2.489824 19 H 2.706210 4.940048 6.016140 2.111659 2.876706 16 17 18 19 16 O 0.000000 17 S 1.427872 0.000000 18 H 4.849448 3.795966 0.000000 19 H 2.808816 2.521229 3.734243 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 -2.718497 -1.139693 -0.451039 2 6 0 -1.565285 -1.555310 0.124596 3 6 0 -0.584360 -0.606361 0.646268 4 6 0 -0.885239 0.815528 0.513696 5 6 0 -2.130425 1.197326 -0.143299 6 6 0 -3.010507 0.271474 -0.592752 7 1 0 0.889903 -2.095445 1.125621 8 1 0 -3.457546 -1.849105 -0.823863 9 1 0 -1.336569 -2.614440 0.236014 10 6 0 0.631856 -1.044235 1.105621 11 6 0 0.042944 1.765811 0.850834 12 1 0 -2.327964 2.264820 -0.247852 13 1 0 -3.947582 0.552757 -1.067935 14 1 0 0.867686 1.592751 1.532525 15 8 0 1.459989 1.187083 -0.553863 16 8 0 3.254166 -0.652194 -0.167755 17 16 0 1.983436 -0.168399 -0.603654 18 1 0 -0.066540 2.805276 0.564343 19 1 0 1.247479 -0.468577 1.789013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111664 0.6910153 0.5920156 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3223866955 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: "H:\y3c\exercise 3\ult solution\exo ts2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372765673342E-02 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.88D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16875 -1.10170 -1.08057 -1.01848 -0.99246 Alpha occ. eigenvalues -- -0.90571 -0.84893 -0.77591 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63689 -0.61356 -0.59378 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53154 -0.51863 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44368 -0.43623 -0.42761 Alpha occ. eigenvalues -- -0.40145 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02281 0.03062 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10093 0.13862 0.14009 0.15604 Alpha virt. eigenvalues -- 0.16547 0.17957 0.18548 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21234 0.21968 Alpha virt. eigenvalues -- 0.22121 0.22267 0.23443 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29455 0.29989 0.33110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055077 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142608 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069757 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 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 O 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 S 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 0.823265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858722 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839405 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543389 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 O 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 S 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 0.845507 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 O 0.000000 0.000000 6.638853 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633228 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801840 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852211 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821397 Mulliken charges: 1 1 C -0.055077 2 C -0.259803 3 C 0.204476 4 C -0.142608 5 C -0.069757 6 C -0.221148 7 H 0.176735 8 H 0.141278 9 H 0.160595 10 C -0.543389 11 C -0.089217 12 H 0.143327 13 H 0.154493 14 H 0.147622 15 O -0.638853 16 O -0.633228 17 S 1.198160 18 H 0.147789 19 H 0.178603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086201 2 C -0.099208 3 C 0.204476 4 C -0.142608 5 C 0.073570 6 C -0.066655 10 C -0.188051 11 C 0.206195 15 O -0.638853 16 O -0.633228 17 S 1.198160 APT charges: 1 1 C 0.118644 2 C -0.407885 3 C 0.488918 4 C -0.430021 5 C 0.039143 6 C -0.438955 7 H 0.227756 8 H 0.172907 9 H 0.183929 10 C -0.885580 11 C 0.039281 12 H 0.161263 13 H 0.201008 14 H 0.129448 15 O -0.536366 16 O -0.835889 17 S 1.399722 18 H 0.185788 19 H 0.186870 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291551 2 C -0.223956 3 C 0.488918 4 C -0.430021 5 C 0.200406 6 C -0.237947 10 C -0.470954 11 C 0.354517 15 O -0.536366 16 O -0.835889 17 S 1.399722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8226 Y= 0.5596 Z= -0.3790 Tot= 2.9024 N-N= 3.373223866955D+02 E-N=-6.031605181278D+02 KE=-3.430492209192D+01 Exact polarizability: 159.943 -11.131 117.271 17.442 0.063 47.181 Approx polarizability: 127.229 -14.937 106.631 18.801 -1.837 37.919 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.6295 -3.2315 -2.6836 -1.6220 0.0219 0.1826 Low frequencies --- 0.3252 66.0219 96.0026 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2849380 37.4225450 41.2721541 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.6295 66.0218 96.0026 Red. masses -- 7.2523 7.5149 5.8548 Frc consts -- 0.5283 0.0193 0.0318 IR Inten -- 33.3696 3.0379 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.24 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7874 158.4417 218.3279 Red. masses -- 4.9910 13.1454 5.5500 Frc consts -- 0.0342 0.1944 0.1559 IR Inten -- 3.9426 6.9571 38.6572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.01 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.02 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.08 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 8 -0.15 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 18 1 0.11 -0.08 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2945 291.7132 303.9779 Red. masses -- 3.7029 10.5810 10.8281 Frc consts -- 0.1249 0.5305 0.5895 IR Inten -- 8.3307 42.2033 109.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.07 0.43 -0.02 -0.15 -0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.18 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.07 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.15 -0.04 -0.10 0.08 0.14 0.14 -0.24 15 8 0.05 0.03 -0.01 0.27 0.00 0.39 0.46 0.19 -0.20 16 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.29 -0.25 -0.13 0.21 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.02 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 347.9897 419.6183 436.5644 Red. masses -- 2.7386 2.6535 2.5808 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6764 4.4643 8.3373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.02 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2551 489.3940 558.2124 Red. masses -- 2.8238 4.8029 6.7800 Frc consts -- 0.3343 0.6777 1.2447 IR Inten -- 7.6102 0.5132 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.04 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.6836 712.7400 747.6602 Red. masses -- 1.4352 1.7091 1.1254 Frc consts -- 0.4235 0.5115 0.3706 IR Inten -- 21.2806 0.7992 7.5478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.06 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.13 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.13 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.08 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.08 0.52 0.21 -0.09 -0.28 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.31 -0.08 -0.42 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.28 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.8285 822.3786 855.4491 Red. masses -- 1.2855 5.2295 2.8850 Frc consts -- 0.5016 2.0838 1.2439 IR Inten -- 51.7162 5.3798 28.5499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 1 0.10 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.4017 897.8505 945.4335 Red. masses -- 4.4491 1.6015 1.5384 Frc consts -- 2.0923 0.7607 0.8102 IR Inten -- 84.3922 16.4521 6.3098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 17 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 18 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6065 962.5789 985.6979 Red. masses -- 1.5447 1.5122 1.6818 Frc consts -- 0.8311 0.8255 0.9627 IR Inten -- 3.0174 1.4689 3.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.03 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.6322 1058.0646 1106.3501 Red. masses -- 1.3833 1.2665 1.7931 Frc consts -- 0.8826 0.8354 1.2931 IR Inten -- 122.4027 19.8915 4.0131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.08 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9126 1178.5603 1194.4412 Red. masses -- 1.3700 11.5522 1.0588 Frc consts -- 1.0991 9.4540 0.8900 IR Inten -- 11.9603 266.7057 1.8160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 0.01 0.02 0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 0.04 0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 0.03 0.01 0.26 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 0.11 0.02 0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 0.05 0.21 0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4371 1301.8823 1322.5655 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1460 1.2397 IR Inten -- 1.0039 27.1232 23.0318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 0.00 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6508 1382.1573 1448.0219 Red. masses -- 1.9047 1.9545 6.5194 Frc consts -- 2.0746 2.1999 8.0540 IR Inten -- 7.2136 14.5214 16.7655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.8034 1651.2106 1658.8436 Red. masses -- 8.3367 9.6261 9.8548 Frc consts -- 12.1505 15.4634 15.9776 IR Inten -- 140.4020 98.4696 18.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.3048 2707.7939 2709.9121 Red. masses -- 9.6140 1.0962 1.0939 Frc consts -- 17.0375 4.7356 4.7331 IR Inten -- 48.7022 34.7151 63.7617 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8918 2746.8306 2756.4882 Red. masses -- 1.0704 1.0698 1.0721 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5761 50.2441 72.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2649 2765.5636 2775.9991 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7467 4.8423 4.7895 IR Inten -- 225.0942 209.4663 111.8164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.19 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.36 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.360482611.723963048.46890 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01117 0.69102 0.59202 1 imaginary frequencies ignored. Zero-point vibrational energy 346303.9 (Joules/Mol) 82.76862 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.99 138.13 155.08 227.96 314.12 (Kelvin) 344.29 419.71 437.36 500.68 603.74 628.12 644.94 704.13 803.14 1018.20 1025.47 1075.71 1170.92 1183.22 1230.80 1285.40 1291.81 1360.27 1374.90 1384.93 1418.20 1497.24 1522.32 1591.79 1678.92 1695.68 1718.53 1829.31 1873.12 1902.87 1956.23 1988.61 2083.38 2262.91 2375.72 2386.70 2495.27 3895.91 3898.95 3947.84 3952.07 3965.97 3972.84 3979.02 3994.04 Zero-point correction= 0.131900 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143072 Thermal correction to Gibbs Free Energy= 0.095806 Sum of electronic and zero-point Energies= 0.128173 Sum of electronic and thermal Energies= 0.138400 Sum of electronic and thermal Enthalpies= 0.139344 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.347 Vibrational 87.409 32.261 27.867 Vibration 1 0.597 1.970 4.269 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.568 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856191D-44 -44.067429 -101.469006 Total V=0 0.400238D+17 16.602318 38.228251 Vib (Bot) 0.104525D-57 -57.980778 -133.505675 Vib (Bot) 1 0.312550D+01 0.494919 1.139593 Vib (Bot) 2 0.213935D+01 0.330282 0.760502 Vib (Bot) 3 0.190103D+01 0.278989 0.642396 Vib (Bot) 4 0.127657D+01 0.106045 0.244177 Vib (Bot) 5 0.906627D+00 -0.042571 -0.098024 Vib (Bot) 6 0.819676D+00 -0.086358 -0.198847 Vib (Bot) 7 0.654939D+00 -0.183799 -0.423213 Vib (Bot) 8 0.624219D+00 -0.204663 -0.471253 Vib (Bot) 9 0.530877D+00 -0.275006 -0.633225 Vib (Bot) 10 0.418572D+00 -0.378229 -0.870905 Vib (Bot) 11 0.397061D+00 -0.401142 -0.923664 Vib (Bot) 12 0.383108D+00 -0.416679 -0.959440 Vib (Bot) 13 0.338978D+00 -0.469829 -1.081821 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276854 Vib (V=0) 0.488618D+03 2.688970 6.191582 Vib (V=0) 1 0.366524D+01 0.564102 1.298893 Vib (V=0) 2 0.269700D+01 0.430881 0.992141 Vib (V=0) 3 0.246568D+01 0.391938 0.902470 Vib (V=0) 4 0.187100D+01 0.272073 0.626471 Vib (V=0) 5 0.153536D+01 0.186211 0.428766 Vib (V=0) 6 0.146014D+01 0.164394 0.378532 Vib (V=0) 7 0.132398D+01 0.121882 0.280643 Vib (V=0) 8 0.129978D+01 0.113870 0.262196 Vib (V=0) 9 0.122927D+01 0.089646 0.206418 Vib (V=0) 10 0.115208D+01 0.061481 0.141565 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112990D+01 0.053039 0.122127 Vib (V=0) 13 0.110407D+01 0.042998 0.099007 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956829D+06 5.980834 13.771380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008418 0.000011052 -0.000004139 2 6 0.000011924 0.000003913 0.000007745 3 6 -0.000059293 0.000017557 -0.000003327 4 6 -0.000046162 -0.000047074 -0.000014612 5 6 0.000016183 0.000002100 0.000008539 6 6 -0.000003679 -0.000014736 -0.000001931 7 1 0.000003131 -0.000000316 -0.000003139 8 1 0.000000289 0.000000184 -0.000000062 9 1 -0.000000088 0.000000217 -0.000000191 10 6 0.000008281 0.000009947 0.000005022 11 6 0.000062376 0.000030056 -0.000014884 12 1 0.000000043 -0.000000271 0.000000138 13 1 0.000000194 -0.000000082 0.000000160 14 1 -0.000011222 0.000013419 0.000039445 15 8 -0.000048999 0.000022319 0.000008683 16 8 0.000017192 0.000002919 -0.000000239 17 16 0.000073013 -0.000057466 -0.000056223 18 1 -0.000010521 0.000010018 0.000009665 19 1 -0.000004243 -0.000003757 0.000019350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073013 RMS 0.000023794 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 0.000150703 RMS 0.000030023 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 --- -0.04649 0.00551 0.00701 0.00865 0.01086 Eigenvalues --- 0.01499 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02522 0.02690 0.02820 0.03043 0.03254 Eigenvalues --- 0.03492 0.06196 0.07603 0.07986 0.08866 Eigenvalues --- 0.09864 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13822 0.14800 0.14982 0.16397 Eigenvalues --- 0.19377 0.22348 0.25546 0.26235 0.26446 Eigenvalues --- 0.26659 0.27212 0.27429 0.27737 0.28039 Eigenvalues --- 0.30898 0.40264 0.41083 0.43445 0.45177 Eigenvalues --- 0.49219 0.62255 0.64065 0.67307 0.70982 Eigenvalues --- 0.92445 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D18 D28 1 -0.69511 0.31193 -0.28447 0.25498 -0.24072 R18 R19 A29 R7 R9 1 -0.16502 0.16019 -0.14711 0.12445 0.11179 Angle between quadratic step and forces= 71.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037520 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73635 -0.00001 0.00000 -0.00002 -0.00002 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 -0.00001 0.00000 -0.00001 -0.00001 2.76110 R5 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75788 -0.00003 0.00000 -0.00003 -0.00003 2.75785 R7 2.59238 0.00001 0.00000 0.00002 0.00002 2.59240 R8 2.75660 -0.00001 0.00000 -0.00003 -0.00003 2.75657 R9 2.58984 0.00007 0.00000 0.00009 0.00009 2.58993 R10 2.55900 0.00001 0.00000 0.00002 0.00002 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04583 0.00000 0.00000 -0.00002 -0.00002 2.04580 R14 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05049 R15 2.04828 0.00002 0.00000 0.00002 0.00002 2.04830 R16 3.92596 0.00004 0.00000 0.00007 0.00007 3.92603 R17 2.04802 0.00001 0.00000 0.00002 0.00002 2.04805 R18 4.16958 0.00002 0.00000 0.00154 0.00154 4.17112 R19 2.74746 0.00009 0.00000 0.00007 0.00007 2.74753 R20 2.69829 0.00001 0.00000 -0.00001 -0.00001 2.69828 A1 2.10879 -0.00001 0.00000 -0.00001 -0.00001 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 A4 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05097 0.00001 0.00000 0.00001 0.00001 2.05097 A8 2.10301 0.00001 0.00000 0.00001 0.00001 2.10303 A9 2.12255 -0.00002 0.00000 -0.00003 -0.00003 2.12252 A10 2.06224 -0.00001 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00003 0.00000 0.00000 0.00000 2.11016 A12 2.10300 -0.00003 0.00000 -0.00001 -0.00001 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04200 0.00000 0.00000 0.00001 0.00001 2.04202 A15 2.11726 0.00000 0.00000 -0.00001 -0.00001 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A18 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12717 A19 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A20 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A21 1.94794 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67344 0.00010 0.00000 -0.00040 -0.00040 1.67305 A24 2.13129 -0.00003 0.00000 -0.00007 -0.00007 2.13122 A25 1.97823 0.00003 0.00000 -0.00001 -0.00001 1.97823 A26 1.72880 -0.00005 0.00000 0.00023 0.00023 1.72903 A27 2.12755 0.00015 0.00000 0.00068 0.00068 2.12823 A28 1.87595 0.00010 0.00000 0.00029 0.00029 1.87624 A29 2.24701 -0.00002 0.00000 -0.00004 -0.00004 2.24697 D1 0.02012 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14133 -0.00001 0.00000 0.00001 0.00001 3.14134 D3 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00482 0.00000 0.00000 -0.00003 -0.00003 -0.00484 D6 3.13484 0.00000 0.00000 -0.00003 -0.00003 3.13481 D7 3.13761 0.00000 0.00000 -0.00002 -0.00002 3.13759 D8 -0.00592 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.01012 -0.00001 0.00000 0.00007 0.00007 -0.01005 D10 -3.02996 -0.00001 0.00000 0.00013 0.00013 -3.02983 D11 -3.13217 0.00000 0.00000 0.00006 0.00006 -3.13211 D12 0.13117 -0.00001 0.00000 0.00012 0.00012 0.13130 D13 -0.01395 0.00001 0.00000 -0.00012 -0.00012 -0.01407 D14 -3.02245 0.00001 0.00000 -0.00004 -0.00004 -3.02249 D15 3.00444 0.00002 0.00000 -0.00017 -0.00017 3.00427 D16 -0.00405 0.00001 0.00000 -0.00010 -0.00010 -0.00415 D17 -0.03371 0.00001 0.00000 0.00012 0.00012 -0.03359 D18 -2.77226 0.00002 0.00000 0.00001 0.00001 -2.77225 D19 -3.04847 0.00000 0.00000 0.00018 0.00018 -3.04830 D20 0.49615 0.00001 0.00000 0.00007 0.00007 0.49622 D21 0.02944 -0.00001 0.00000 0.00010 0.00010 0.02953 D22 -3.12330 -0.00001 0.00000 0.00008 0.00008 -3.12322 D23 3.03850 0.00000 0.00000 0.00002 0.00002 3.03852 D24 -0.11424 0.00000 0.00000 0.00001 0.00001 -0.11423 D25 -0.39376 -0.00001 0.00000 -0.00052 -0.00052 -0.39428 D26 1.07874 0.00004 0.00000 0.00014 0.00014 1.07889 D27 2.90367 0.00004 0.00000 0.00013 0.00013 2.90380 D28 2.88404 -0.00001 0.00000 -0.00045 -0.00045 2.88359 D29 -1.92665 0.00004 0.00000 0.00022 0.00022 -1.92643 D30 -0.10172 0.00003 0.00000 0.00020 0.00020 -0.10151 D31 -0.02040 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D32 3.12321 0.00000 0.00000 -0.00002 -0.00002 3.12319 D33 3.13281 0.00000 0.00000 -0.00001 -0.00001 3.13280 D34 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D35 -0.98742 -0.00006 0.00000 -0.00104 -0.00104 -0.98846 D36 3.13352 -0.00004 0.00000 -0.00091 -0.00091 3.13260 D37 -1.82150 -0.00001 0.00000 0.00109 0.00109 -1.82041 D38 -1.33263 -0.00001 0.00000 0.00078 0.00078 -1.33185 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001649 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.244670D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2064 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5298 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6098 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0018 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5117 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4939 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6131 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1578 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9033 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4929 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9982 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3099 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9387 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8781 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8326 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9937 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6089 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.01 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8812 -DE/DX = 0.0001 ! ! A24 A(4,11,18) 122.1136 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A26 A(15,11,18) 99.053 -DE/DX = -0.0001 ! ! A27 A(11,15,17) 121.8999 -DE/DX = 0.0002 ! ! A28 A(14,15,17) 107.4842 -DE/DX = 0.0001 ! ! A29 A(15,17,16) 128.744 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1531 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9847 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0648 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2759 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6129 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7718 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3394 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5796 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6038 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4601 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5157 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7995 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1734 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1418 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2322 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9312 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8391 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6646 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4275 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6865 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9519 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.093 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5454 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5606 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8075 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3683 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2432 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3886 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8279 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1691 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9466 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4967 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3876 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -56.5749 -DE/DX = -0.0001 ! ! D36 D(18,11,15,17) 179.5374 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) -104.3643 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) -76.3542 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|SCC215|06-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.6941872628,-1.1636977213,-0.4759500042|C, -1.5410525799,-1.5761990721,0.102075734|C,-0.5658212628,-0.6247157497, 0.6297733614|C,-0.8723102,0.7962875435,0.5006047561|C,-2.1170157003,1. 1748321115,-0.1591755277|C,-2.9917319817,0.2466504792,-0.6142645473|H, 0.9132210354,-2.1090144539,1.1092480093|H,-3.4290338948,-1.875080705,- 0.8532973502|H,-1.308198346,-2.6346892617,0.2109723009|C,0.650779529,- 1.0588492191,1.0916501093|C,0.0507593898,1.749448869,0.8436071804|H,-2 .3187512045,2.2417965155,-0.2610834914|H,-3.9284815341,0.5254253844,-1 .0915624158|H,0.8740637913,1.57778445,1.5273853656|O,1.4746921501,1.18 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.00001618,-0.00000210,-0.00000854,0.00000368,0.00001474,0.00000193,-0. 00000313,0.00000032,0.00000314,-0.00000029,-0.00000018,0.00000006,0.00 000009,-0.00000022,0.00000019,-0.00000828,-0.00000995,-0.00000502,-0.0 0006238,-0.00003006,0.00001488,-0.00000004,0.00000027,-0.00000014,-0.0 0000019,0.00000008,-0.00000016,0.00001122,-0.00001342,-0.00003945,0.00 004900,-0.00002232,-0.00000868,-0.00001719,-0.00000292,0.00000024,-0.0 0007301,0.00005747,0.00005622,0.00001052,-0.00001002,-0.00000966,0.000 00424,0.00000376,-0.00001935|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 15:35:28 2017.