Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14520. 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 28-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_xs3015.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14059 1.31053 1.57712 C 0.2297 -0.05765 1.49422 C -0.74347 -0.8278 0.69054 C -1.43107 -0.06862 -0.3873 C -1.02533 1.35268 -0.5297 C -0.51226 2.04521 0.544 C -2.37265 -0.59269 -1.18499 C -0.99133 -2.11985 0.95464 O 0.76277 0.80907 -1.24186 O 2.02835 -1.40097 -0.58108 S 1.62592 -0.04423 -0.44489 H -2.71757 -1.61451 -1.11004 H -2.86373 -0.03692 -1.97082 H -0.4912 -2.67279 1.73623 H -1.70375 -2.71708 0.40504 H -1.34615 1.86913 -1.43592 H -0.46259 3.12916 0.54616 H 0.66456 1.86089 2.35894 H 0.81157 -0.62601 2.22114 Add virtual bond connecting atoms O9 and C5 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3736 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4259 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4785 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0909 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4869 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4849 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3407 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3768 calculate D2E/DX2 analytically ! ! R11 R(5,9) 2.0 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.08 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.452 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4217 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9458 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.9914 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 118.6519 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5933 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.8873 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 116.2249 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6224 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.0744 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 123.2901 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.5861 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 123.8124 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 120.5953 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5619 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 91.0472 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 116.8905 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 94.6594 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 121.2722 calculate D2E/DX2 analytically ! ! A18 A(9,5,16) 95.4961 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.4543 calculate D2E/DX2 analytically ! ! A20 A(1,6,17) 119.4914 calculate D2E/DX2 analytically ! ! A21 A(5,6,17) 121.4037 calculate D2E/DX2 analytically ! ! A22 A(4,7,12) 123.5238 calculate D2E/DX2 analytically ! ! A23 A(4,7,13) 123.4237 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 113.0524 calculate D2E/DX2 analytically ! ! A25 A(3,8,14) 123.3525 calculate D2E/DX2 analytically ! ! A26 A(3,8,15) 123.6547 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 112.9911 calculate D2E/DX2 analytically ! ! A28 A(5,9,11) 119.7202 calculate D2E/DX2 analytically ! ! A29 A(9,11,10) 132.5714 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -24.1048 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 173.7453 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 163.3512 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,19) 1.2014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.8662 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) -171.7542 calculate D2E/DX2 analytically ! ! D7 D(18,1,6,5) 171.8512 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,17) 0.9633 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 22.9137 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -155.8118 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -174.1383 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,8) 7.1361 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.2853 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) -177.8138 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 179.9794 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 0.8803 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,14) -1.4855 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,15) 179.0227 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,14) 179.8893 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,15) 0.3974 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -25.6011 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 70.4346 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) 167.1349 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 153.5293 calculate D2E/DX2 analytically ! ! D25 D(7,4,5,9) -110.435 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,16) -13.7347 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,12) 0.2968 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,13) -179.5815 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,12) -178.7592 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,13) 1.3625 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 26.1099 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,17) -163.1843 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -67.8709 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,17) 102.8349 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) -167.1898 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,17) 3.516 calculate D2E/DX2 analytically ! ! D37 D(4,5,9,11) -57.8732 calculate D2E/DX2 analytically ! ! D38 D(6,5,9,11) 62.906 calculate D2E/DX2 analytically ! ! D39 D(16,5,9,11) -175.016 calculate D2E/DX2 analytically ! ! D40 D(5,9,11,10) 109.2805 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140591 1.310528 1.577115 2 6 0 0.229701 -0.057648 1.494218 3 6 0 -0.743471 -0.827800 0.690543 4 6 0 -1.431065 -0.068618 -0.387299 5 6 0 -1.025331 1.352682 -0.529704 6 6 0 -0.512259 2.045214 0.544003 7 6 0 -2.372653 -0.592687 -1.184992 8 6 0 -0.991330 -2.119846 0.954637 9 8 0 0.762774 0.809071 -1.241860 10 8 0 2.028354 -1.400970 -0.581083 11 16 0 1.625922 -0.044227 -0.444894 12 1 0 -2.717574 -1.614509 -1.110039 13 1 0 -2.863733 -0.036923 -1.970816 14 1 0 -0.491198 -2.672786 1.736228 15 1 0 -1.703749 -2.717083 0.405035 16 1 0 -1.346150 1.869129 -1.435919 17 1 0 -0.462591 3.129160 0.546159 18 1 0 0.664564 1.860894 2.358940 19 1 0 0.811566 -0.626010 2.221142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373579 0.000000 3 C 2.477907 1.478544 0.000000 4 C 2.868984 2.509655 1.486905 0.000000 5 C 2.408285 2.767742 2.514548 1.484922 0.000000 6 C 1.425937 2.423931 2.886025 2.485923 1.376841 7 C 4.191403 3.773152 2.495425 1.340728 2.455431 8 C 3.665541 2.456568 1.341850 2.490320 3.776622 9 O 2.930050 2.919159 2.946575 2.512676 2.000000 10 O 3.946351 3.057211 3.102994 3.712182 4.112205 11 S 2.851331 2.389512 2.741756 3.057627 2.997948 12 H 4.893439 4.229941 2.785335 2.137110 3.464780 13 H 4.840393 4.645021 3.493398 2.135666 2.718001 14 H 4.036244 2.723456 2.135667 3.489184 4.650176 15 H 4.582250 3.463689 2.138466 2.777862 4.230482 16 H 3.405996 3.844669 3.486902 2.204921 1.091269 17 H 2.175804 3.396149 3.969543 3.469160 2.151751 18 H 1.090276 2.148873 3.463407 3.956830 3.385009 19 H 2.148292 1.090881 2.191254 3.484831 3.854422 6 7 8 9 10 6 C 0.000000 7 C 3.661832 0.000000 8 C 4.212583 2.969559 0.000000 9 O 2.518544 3.434976 4.059561 0.000000 10 O 4.426818 4.515184 3.463194 2.631083 0.000000 11 S 3.148889 4.103310 3.621725 1.451998 1.421707 12 H 4.581795 1.081068 2.738279 4.243105 4.780086 13 H 4.023560 1.080533 4.050029 3.794553 5.265406 14 H 4.866351 4.049717 1.080166 4.750240 3.651793 15 H 4.911052 2.736545 1.079951 4.607576 4.078379 16 H 2.155568 2.679032 4.663966 2.368321 4.776146 17 H 1.085085 4.527402 5.291359 3.175113 5.291272 18 H 2.170917 5.272969 4.534351 3.752564 4.598197 19 H 3.420635 4.662844 2.661957 3.748896 3.151762 11 12 13 14 15 11 S 0.000000 12 H 4.666279 0.000000 13 H 4.741887 1.803074 0.000000 14 H 4.018559 3.765360 5.130192 0.000000 15 H 4.353533 2.130483 3.764769 1.801199 0.000000 16 H 3.671004 3.758023 2.494435 5.605573 4.954829 17 H 3.926125 5.507298 4.703693 5.922808 5.978206 18 H 3.523518 5.962474 5.898930 4.719938 5.512216 19 H 2.847700 4.952648 5.606011 2.474192 3.741342 16 17 18 19 16 H 0.000000 17 H 2.509380 0.000000 18 H 4.294647 2.482972 0.000000 19 H 4.924993 4.304689 2.495053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140591 1.310528 1.577115 2 6 0 0.229701 -0.057648 1.494218 3 6 0 -0.743471 -0.827800 0.690543 4 6 0 -1.431065 -0.068618 -0.387299 5 6 0 -1.025331 1.352682 -0.529704 6 6 0 -0.512260 2.045214 0.544003 7 6 0 -2.372653 -0.592687 -1.184992 8 6 0 -0.991330 -2.119846 0.954637 9 8 0 0.762774 0.809071 -1.241860 10 8 0 2.028354 -1.400970 -0.581083 11 16 0 1.625922 -0.044227 -0.444894 12 1 0 -2.717574 -1.614510 -1.110039 13 1 0 -2.863733 -0.036924 -1.970816 14 1 0 -0.491198 -2.672786 1.736228 15 1 0 -1.703749 -2.717083 0.405035 16 1 0 -1.346150 1.869129 -1.435919 17 1 0 -0.462592 3.129160 0.546159 18 1 0 0.664564 1.860894 2.358940 19 1 0 0.811566 -0.626010 2.221142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2939132 1.0851919 0.9271165 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.7451568219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.835901745609E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.75D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.13D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.37D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.41D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.00D-09 Max=4.29D-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 -- -1.17201 -1.10802 -1.07848 -1.01418 -0.99043 Alpha occ. eigenvalues -- -0.90039 -0.84521 -0.77042 -0.74387 -0.71717 Alpha occ. eigenvalues -- -0.63236 -0.60639 -0.59850 -0.58338 -0.54442 Alpha occ. eigenvalues -- -0.53878 -0.52602 -0.52151 -0.50958 -0.48994 Alpha occ. eigenvalues -- -0.47323 -0.45293 -0.44171 -0.43350 -0.42677 Alpha occ. eigenvalues -- -0.40183 -0.37247 -0.34750 -0.31073 Alpha virt. eigenvalues -- -0.03063 -0.01334 0.02266 0.02960 0.04386 Alpha virt. eigenvalues -- 0.08670 0.10526 0.13639 0.13880 0.15266 Alpha virt. eigenvalues -- 0.16604 0.17802 0.19069 0.19697 0.20802 Alpha virt. eigenvalues -- 0.21232 0.21336 0.21587 0.21987 0.22391 Alpha virt. eigenvalues -- 0.22726 0.22791 0.23819 0.28542 0.29489 Alpha virt. eigenvalues -- 0.29976 0.30760 0.33618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.026641 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.311705 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.003365 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.925886 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.310566 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 4.329428 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.351836 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.606597 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.604750 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.835842 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839975 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 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 0.842743 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839515 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840679 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854837 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836558 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861944 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 C 0.000000 8 C 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834278 Mulliken charges: 1 1 C -0.026641 2 C -0.311705 3 C 0.057146 4 C -0.003365 5 C 0.074114 6 C -0.310566 7 C -0.329428 8 C -0.351836 9 O -0.606597 10 O -0.604750 11 S 1.164158 12 H 0.160025 13 H 0.157257 14 H 0.160485 15 H 0.159321 16 H 0.145163 17 H 0.163442 18 H 0.138056 19 H 0.165722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111414 2 C -0.145983 3 C 0.057146 4 C -0.003365 5 C 0.219277 6 C -0.147124 7 C -0.012145 8 C -0.032030 9 O -0.606597 10 O -0.604750 11 S 1.164158 APT charges: 1 1 C -0.026641 2 C -0.311705 3 C 0.057146 4 C -0.003365 5 C 0.074114 6 C -0.310566 7 C -0.329428 8 C -0.351836 9 O -0.606597 10 O -0.604750 11 S 1.164158 12 H 0.160025 13 H 0.157257 14 H 0.160485 15 H 0.159321 16 H 0.145163 17 H 0.163442 18 H 0.138056 19 H 0.165722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.111414 2 C -0.145983 3 C 0.057146 4 C -0.003365 5 C 0.219277 6 C -0.147124 7 C -0.012145 8 C -0.032030 9 O -0.606597 10 O -0.604750 11 S 1.164158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5497 Y= 0.9174 Z= 1.4872 Tot= 1.8318 N-N= 3.487451568219D+02 E-N=-6.258253912663D+02 KE=-3.454471566383D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.597 -17.578 121.797 22.795 -5.051 71.599 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 0.000002831 0.000065828 -0.000062930 2 6 -0.003186189 -0.000074161 0.004422990 3 6 0.000028940 -0.000035524 0.000018149 4 6 -0.000035144 -0.000003099 -0.000006999 5 6 -0.008071887 0.002520808 0.003221764 6 6 -0.000016665 -0.000076587 0.000001166 7 6 -0.000000664 0.000019853 0.000015982 8 6 -0.000015389 -0.000011333 -0.000015928 9 8 0.008056895 -0.002407367 -0.003230661 10 8 0.000009727 -0.000007433 0.000010786 11 16 0.003182788 0.000009853 -0.004399094 12 1 0.000000697 0.000002272 0.000002248 13 1 0.000011124 -0.000006837 -0.000000080 14 1 0.000000087 0.000002652 0.000002883 15 1 0.000002902 0.000001525 -0.000000678 16 1 0.000014836 -0.000012472 0.000002074 17 1 -0.000001042 0.000011797 -0.000007624 18 1 0.000004933 0.000001307 0.000014693 19 1 0.000011220 -0.000001081 0.000011260 ------------------------------------------------------------------- Cartesian Forces: Max 0.008071887 RMS 0.001974660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014742501 RMS 0.002622934 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00182 0.00768 0.01054 0.01189 Eigenvalues --- 0.01685 0.01825 0.01933 0.01985 0.02083 Eigenvalues --- 0.02372 0.02879 0.03720 0.04136 0.04445 Eigenvalues --- 0.04560 0.06716 0.07857 0.08116 0.08537 Eigenvalues --- 0.08596 0.10172 0.10448 0.10679 0.10800 Eigenvalues --- 0.10918 0.13768 0.14621 0.14862 0.15732 Eigenvalues --- 0.17969 0.19462 0.26013 0.26387 0.26845 Eigenvalues --- 0.26902 0.27276 0.27931 0.27996 0.28056 Eigenvalues --- 0.30454 0.36887 0.37400 0.39253 0.45740 Eigenvalues --- 0.50330 0.57245 0.61277 0.73462 0.75649 Eigenvalues --- 0.77390 Eigenvectors required to have negative eigenvalues: R11 D9 D1 D31 D3 1 0.77023 -0.21441 0.20985 -0.19435 0.18248 D21 D10 D32 R18 D24 1 0.17396 -0.17394 -0.16065 -0.14696 0.14062 RFO step: Lambda0=4.255327952D-03 Lambda=-1.43733375D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04473526 RMS(Int)= 0.00312048 Iteration 2 RMS(Cart)= 0.00410671 RMS(Int)= 0.00058273 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00058271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59569 -0.00007 0.00000 0.02766 0.02771 2.62339 R2 2.69463 0.00071 0.00000 -0.03418 -0.03414 2.66049 R3 2.06032 0.00001 0.00000 0.00052 0.00052 2.06085 R4 2.79404 0.00040 0.00000 0.00168 0.00167 2.79571 R5 2.06147 0.00001 0.00000 -0.00121 -0.00121 2.06026 R6 2.80984 0.00105 0.00000 0.00008 0.00005 2.80989 R7 2.53573 0.00001 0.00000 -0.00112 -0.00112 2.53461 R8 2.80610 0.00056 0.00000 0.00760 0.00758 2.81368 R9 2.53361 -0.00002 0.00000 -0.00176 -0.00176 2.53185 R10 2.60185 0.00082 0.00000 0.03385 0.03383 2.63568 R11 3.77945 0.01342 0.00000 -0.22264 -0.22264 3.55681 R12 2.06220 -0.00001 0.00000 0.00042 0.00042 2.06262 R13 2.05051 0.00001 0.00000 -0.00157 -0.00157 2.04894 R14 2.04292 0.00000 0.00000 0.00113 0.00113 2.04405 R15 2.04191 -0.00001 0.00000 0.00018 0.00018 2.04209 R16 2.04122 0.00000 0.00000 -0.00036 -0.00036 2.04086 R17 2.04081 0.00000 0.00000 -0.00085 -0.00085 2.03996 R18 2.74388 -0.00051 0.00000 0.03953 0.03953 2.78341 R19 2.68664 0.00001 0.00000 0.00947 0.00947 2.69611 A1 2.09345 0.00025 0.00000 -0.00475 -0.00594 2.08751 A2 2.11170 -0.00002 0.00000 -0.00994 -0.00936 2.10234 A3 2.07087 -0.00010 0.00000 0.01398 0.01457 2.08543 A4 2.10475 -0.00071 0.00000 -0.02011 -0.02268 2.08207 A5 2.10988 0.00046 0.00000 -0.00758 -0.00853 2.10135 A6 2.02851 0.00040 0.00000 0.00118 0.00007 2.02858 A7 2.01799 0.00050 0.00000 -0.00861 -0.00977 2.00822 A8 2.11315 -0.00025 0.00000 0.00725 0.00782 2.12097 A9 2.15182 -0.00027 0.00000 0.00148 0.00205 2.15387 A10 2.01736 0.00082 0.00000 -0.00832 -0.00948 2.00787 A11 2.16093 -0.00045 0.00000 0.00658 0.00716 2.16809 A12 2.10479 -0.00038 0.00000 0.00179 0.00237 2.10715 A13 2.10420 -0.00206 0.00000 -0.02412 -0.02678 2.07742 A14 1.58907 0.00318 0.00000 0.05796 0.05858 1.64765 A15 2.04012 0.00102 0.00000 0.00802 0.00694 2.04707 A16 1.65212 0.00382 0.00000 0.02947 0.03026 1.68238 A17 2.11660 0.00062 0.00000 -0.00353 -0.00427 2.11232 A18 1.66672 -0.00528 0.00000 -0.00038 -0.00069 1.66603 A19 2.06742 0.00140 0.00000 -0.01063 -0.01191 2.05551 A20 2.08552 -0.00030 0.00000 0.01849 0.01907 2.10458 A21 2.11889 -0.00089 0.00000 -0.00968 -0.00906 2.10983 A22 2.15590 0.00000 0.00000 -0.00235 -0.00235 2.15355 A23 2.15415 0.00000 0.00000 0.00185 0.00185 2.15600 A24 1.97314 0.00000 0.00000 0.00050 0.00050 1.97364 A25 2.15291 0.00000 0.00000 -0.00120 -0.00120 2.15171 A26 2.15818 0.00000 0.00000 0.00071 0.00071 2.15889 A27 1.97207 0.00000 0.00000 0.00048 0.00048 1.97254 A28 2.08951 0.01474 0.00000 0.01828 0.01828 2.10779 A29 2.31381 0.00004 0.00000 -0.03597 -0.03597 2.27784 D1 -0.42071 0.00112 0.00000 -0.09330 -0.09297 -0.51368 D2 3.03243 0.00048 0.00000 0.00689 0.00663 3.03906 D3 2.85102 0.00000 0.00000 -0.08794 -0.08760 2.76341 D4 0.02097 -0.00064 0.00000 0.01226 0.01200 0.03297 D5 -0.01512 -0.00074 0.00000 -0.01426 -0.01424 -0.02936 D6 -2.99768 -0.00210 0.00000 -0.00072 -0.00054 -2.99822 D7 2.99937 0.00036 0.00000 -0.02124 -0.02132 2.97805 D8 0.01681 -0.00100 0.00000 -0.00770 -0.00762 0.00919 D9 0.39992 -0.00125 0.00000 0.10117 0.10084 0.50076 D10 -2.71943 -0.00028 0.00000 0.09554 0.09533 -2.62409 D11 -3.03929 -0.00063 0.00000 0.00417 0.00402 -3.03527 D12 0.12455 0.00035 0.00000 -0.00147 -0.00149 0.12306 D13 0.02243 0.00106 0.00000 -0.00972 -0.00968 0.01275 D14 -3.10344 0.00210 0.00000 -0.01320 -0.01304 -3.11647 D15 3.14123 0.00006 0.00000 -0.00387 -0.00398 3.13725 D16 0.01536 0.00111 0.00000 -0.00735 -0.00734 0.00803 D17 -0.02593 -0.00052 0.00000 0.00551 0.00545 -0.02048 D18 3.12454 -0.00052 0.00000 0.00679 0.00673 3.13126 D19 3.13966 0.00052 0.00000 -0.00045 -0.00039 3.13927 D20 0.00694 0.00052 0.00000 0.00083 0.00090 0.00783 D21 -0.44682 -0.00020 0.00000 -0.09281 -0.09219 -0.53902 D22 1.22932 0.00598 0.00000 -0.02593 -0.02624 1.20307 D23 2.91705 0.00175 0.00000 0.00400 0.00438 2.92144 D24 2.67959 -0.00121 0.00000 -0.08940 -0.08891 2.59068 D25 -1.92745 0.00497 0.00000 -0.02252 -0.02296 -1.95041 D26 -0.23972 0.00074 0.00000 0.00741 0.00767 -0.23205 D27 0.00518 -0.00054 0.00000 0.00190 0.00184 0.00702 D28 -3.13429 -0.00054 0.00000 0.00098 0.00092 -3.13337 D29 -3.11994 0.00055 0.00000 -0.00166 -0.00160 -3.12154 D30 0.02378 0.00055 0.00000 -0.00259 -0.00253 0.02125 D31 0.45570 0.00015 0.00000 0.10808 0.10758 0.56328 D32 -2.84810 0.00160 0.00000 0.09695 0.09652 -2.75159 D33 -1.18457 -0.00560 0.00000 0.02574 0.02595 -1.15862 D34 1.79481 -0.00415 0.00000 0.01461 0.01488 1.80969 D35 -2.91801 -0.00186 0.00000 0.00830 0.00857 -2.90944 D36 0.06137 -0.00041 0.00000 -0.00283 -0.00250 0.05887 D37 -1.01008 0.00124 0.00000 0.05527 0.05505 -0.95503 D38 1.09792 -0.00023 0.00000 0.03920 0.03953 1.13744 D39 -3.05461 0.00020 0.00000 0.04041 0.04031 -3.01430 D40 1.90730 0.00000 0.00000 -0.08942 -0.08942 1.81789 Item Value Threshold Converged? Maximum Force 0.014743 0.000450 NO RMS Force 0.002623 0.000300 NO Maximum Displacement 0.143439 0.001800 NO RMS Displacement 0.046073 0.001200 NO Predicted change in Energy= 1.667415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128359 1.308943 1.574134 2 6 0 0.278857 -0.065343 1.448045 3 6 0 -0.726180 -0.836512 0.683913 4 6 0 -1.407262 -0.081929 -0.401302 5 6 0 -0.961090 1.329277 -0.563625 6 6 0 -0.522327 2.033549 0.557446 7 6 0 -2.365477 -0.591685 -1.186812 8 6 0 -1.001266 -2.115667 0.978967 9 8 0 0.747849 0.867866 -1.203340 10 8 0 1.952449 -1.402717 -0.630161 11 16 0 1.624886 -0.028496 -0.430795 12 1 0 -2.734654 -1.604216 -1.094690 13 1 0 -2.848034 -0.035107 -1.977454 14 1 0 -0.503849 -2.662477 1.766322 15 1 0 -1.733461 -2.707891 0.451251 16 1 0 -1.273446 1.851803 -1.469582 17 1 0 -0.533045 3.117637 0.573022 18 1 0 0.617450 1.846259 2.387391 19 1 0 0.862608 -0.625724 2.178686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388240 0.000000 3 C 2.475017 1.479425 0.000000 4 C 2.862692 2.502670 1.486929 0.000000 5 C 2.399442 2.743948 2.510413 1.488933 0.000000 6 C 1.407871 2.416694 2.880069 2.485469 1.394744 7 C 4.177850 3.769882 2.499369 1.339796 2.459830 8 C 3.654892 2.462231 1.341256 2.491197 3.774764 9 O 2.879701 2.849680 2.939284 2.487947 1.882181 10 O 3.941995 2.984697 3.036846 3.617253 3.994612 11 S 2.836914 2.311534 2.724514 3.032762 2.923776 12 H 4.879135 4.232597 2.790477 2.135442 3.468853 13 H 4.824848 4.638146 3.496768 2.135947 2.724154 14 H 4.026016 2.731124 2.134289 3.489122 4.644547 15 H 4.567516 3.467865 2.137945 2.780095 4.233824 16 H 3.394696 3.820686 3.487704 2.213244 1.091493 17 H 2.170496 3.399443 3.960416 3.456991 2.161810 18 H 1.090553 2.156673 3.450281 3.948947 3.386378 19 H 2.155816 1.090243 2.191581 3.479132 3.829905 6 7 8 9 10 6 C 0.000000 7 C 3.651232 0.000000 8 C 4.197982 2.978958 0.000000 9 O 2.464251 3.438511 4.089418 0.000000 10 O 4.398051 4.428557 3.438317 2.633466 0.000000 11 S 3.136746 4.100212 3.638734 1.472918 1.426719 12 H 4.566977 1.081664 2.750685 4.272098 4.714374 13 H 4.014220 1.080627 4.059520 3.787477 5.170125 14 H 4.849163 4.058920 1.079978 4.780059 3.655616 15 H 4.894832 2.749731 1.079502 4.656245 4.056953 16 H 2.169344 2.691306 4.670149 2.263769 4.658640 17 H 1.084253 4.495987 5.269867 3.139685 5.297068 18 H 2.163994 5.255127 4.505637 3.723924 4.630733 19 H 3.408548 4.663504 2.670821 3.698930 3.111446 11 12 13 14 15 11 S 0.000000 12 H 4.682866 0.000000 13 H 4.732780 1.803949 0.000000 14 H 4.036916 3.779126 5.139468 0.000000 15 H 4.385848 2.147188 3.779505 1.800950 0.000000 16 H 3.607622 3.770907 2.509520 5.607323 4.969107 17 H 3.944930 5.470306 4.669464 5.902079 5.949169 18 H 3.531545 5.938625 5.882260 4.687402 5.478660 19 H 2.783369 4.961122 5.602784 2.487089 3.749538 16 17 18 19 16 H 0.000000 17 H 2.514510 0.000000 18 H 4.295551 2.496392 0.000000 19 H 4.900074 4.305666 2.492862 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224449 1.277757 1.588111 2 6 0 0.275371 -0.102559 1.449025 3 6 0 -0.783748 -0.792161 0.679989 4 6 0 -1.410325 0.019633 -0.396742 5 6 0 -0.863898 1.396500 -0.547006 6 6 0 -0.373868 2.056823 0.579562 7 6 0 -2.403944 -0.412418 -1.184845 8 6 0 -1.149823 -2.050888 0.963826 9 8 0 0.806405 0.819217 -1.194648 10 8 0 1.845169 -1.537486 -0.645047 11 16 0 1.617748 -0.145170 -0.432304 12 1 0 -2.844962 -1.396549 -1.101268 13 1 0 -2.846335 0.184842 -1.969273 14 1 0 -0.691911 -2.639444 1.745024 15 1 0 -1.923565 -2.583879 0.432255 16 1 0 -1.139156 1.948618 -1.447426 17 1 0 -0.306441 3.138675 0.605161 18 1 0 0.752191 1.770821 2.405230 19 1 0 0.818329 -0.710337 2.173201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963739 1.1077554 0.9407332 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9549388183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 -0.006948 -0.001794 0.036027 Ang= -4.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.943146912147E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752474 0.004338338 -0.001181920 2 6 0.001920185 -0.003324271 -0.001700789 3 6 -0.000573329 -0.000365089 0.000117944 4 6 -0.000823873 -0.000683950 -0.000394522 5 6 0.001690510 -0.002684352 -0.003605918 6 6 0.002730701 0.001414897 0.004201341 7 6 0.000109406 0.000026026 0.000153799 8 6 -0.000001565 0.000101158 -0.000104043 9 8 -0.004356438 0.003100891 -0.002073157 10 8 0.000089718 -0.000537302 0.000016633 11 16 0.001079426 -0.001663219 0.004141677 12 1 0.000029819 -0.000012484 -0.000022251 13 1 -0.000002509 0.000000796 0.000012188 14 1 -0.000011626 0.000014670 0.000003674 15 1 0.000046040 -0.000018470 -0.000038360 16 1 -0.000544364 0.000315771 -0.000143984 17 1 -0.000281227 0.000040635 0.000259171 18 1 -0.000302543 -0.000006024 0.000120876 19 1 -0.000045855 -0.000058020 0.000237641 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356438 RMS 0.001597363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006556895 RMS 0.001239211 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05267 0.00185 0.00863 0.01075 0.01252 Eigenvalues --- 0.01690 0.01826 0.01933 0.01983 0.02091 Eigenvalues --- 0.02371 0.02877 0.03728 0.04230 0.04445 Eigenvalues --- 0.04585 0.06707 0.07845 0.08158 0.08537 Eigenvalues --- 0.08596 0.10156 0.10426 0.10678 0.10796 Eigenvalues --- 0.10901 0.13742 0.14620 0.14861 0.15720 Eigenvalues --- 0.17966 0.19438 0.26013 0.26388 0.26845 Eigenvalues --- 0.26902 0.27274 0.27931 0.27991 0.28055 Eigenvalues --- 0.30375 0.36855 0.37373 0.39250 0.45733 Eigenvalues --- 0.50331 0.57195 0.61221 0.73470 0.75650 Eigenvalues --- 0.77391 Eigenvectors required to have negative eigenvalues: R11 D9 D1 D3 D31 1 0.76352 -0.20752 0.20087 0.17991 -0.17982 R18 D10 D21 D32 R2 1 -0.17870 -0.16626 0.15767 -0.15589 0.14142 RFO step: Lambda0=6.529263741D-04 Lambda=-3.88005669D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614702 RMS(Int)= 0.00021878 Iteration 2 RMS(Cart)= 0.00030169 RMS(Int)= 0.00005122 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00005122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62339 0.00372 0.00000 -0.00309 -0.00308 2.62031 R2 2.66049 -0.00193 0.00000 0.00548 0.00548 2.66597 R3 2.06085 -0.00005 0.00000 -0.00029 -0.00029 2.06056 R4 2.79571 0.00058 0.00000 -0.00007 -0.00006 2.79565 R5 2.06026 0.00016 0.00000 0.00041 0.00041 2.06067 R6 2.80989 -0.00014 0.00000 0.00017 0.00016 2.81005 R7 2.53461 -0.00013 0.00000 0.00024 0.00024 2.53484 R8 2.81368 0.00062 0.00000 -0.00252 -0.00253 2.81115 R9 2.53185 -0.00019 0.00000 0.00035 0.00035 2.53220 R10 2.63568 0.00380 0.00000 -0.00495 -0.00495 2.63073 R11 3.55681 -0.00382 0.00000 0.08177 0.08177 3.63858 R12 2.06262 0.00043 0.00000 0.00058 0.00058 2.06321 R13 2.04894 0.00005 0.00000 0.00035 0.00035 2.04930 R14 2.04405 0.00000 0.00000 -0.00026 -0.00026 2.04379 R15 2.04209 -0.00001 0.00000 -0.00003 -0.00003 2.04206 R16 2.04086 -0.00001 0.00000 0.00013 0.00013 2.04099 R17 2.03996 0.00000 0.00000 0.00023 0.00023 2.04019 R18 2.78341 0.00422 0.00000 -0.00450 -0.00450 2.77891 R19 2.69611 0.00054 0.00000 -0.00110 -0.00110 2.69501 A1 2.08751 0.00000 0.00000 0.00236 0.00224 2.08974 A2 2.10234 0.00003 0.00000 0.00098 0.00103 2.10336 A3 2.08543 -0.00004 0.00000 -0.00241 -0.00236 2.08307 A4 2.08207 0.00021 0.00000 0.00678 0.00658 2.08865 A5 2.10135 -0.00019 0.00000 0.00134 0.00130 2.10264 A6 2.02858 -0.00013 0.00000 0.00054 0.00050 2.02908 A7 2.00822 0.00001 0.00000 0.00388 0.00376 2.01198 A8 2.12097 0.00009 0.00000 -0.00259 -0.00253 2.11844 A9 2.15387 -0.00010 0.00000 -0.00129 -0.00123 2.15264 A10 2.00787 -0.00027 0.00000 0.00259 0.00246 2.01033 A11 2.16809 0.00006 0.00000 -0.00213 -0.00206 2.16603 A12 2.10715 0.00021 0.00000 -0.00048 -0.00042 2.10674 A13 2.07742 0.00083 0.00000 0.01003 0.00980 2.08722 A14 1.64765 -0.00062 0.00000 -0.01748 -0.01741 1.63024 A15 2.04707 -0.00059 0.00000 -0.00179 -0.00183 2.04524 A16 1.68238 -0.00178 0.00000 -0.00901 -0.00892 1.67346 A17 2.11232 -0.00010 0.00000 -0.00081 -0.00084 2.11148 A18 1.66603 0.00198 0.00000 0.00331 0.00328 1.66930 A19 2.05551 -0.00085 0.00000 0.00375 0.00359 2.05910 A20 2.10458 0.00020 0.00000 -0.00358 -0.00354 2.10104 A21 2.10983 0.00061 0.00000 0.00196 0.00200 2.11183 A22 2.15355 0.00000 0.00000 0.00055 0.00055 2.15409 A23 2.15600 0.00000 0.00000 -0.00047 -0.00047 2.15553 A24 1.97364 0.00000 0.00000 -0.00008 -0.00008 1.97356 A25 2.15171 -0.00001 0.00000 0.00027 0.00027 2.15198 A26 2.15889 0.00001 0.00000 -0.00012 -0.00012 2.15877 A27 1.97254 0.00000 0.00000 -0.00015 -0.00015 1.97239 A28 2.10779 -0.00656 0.00000 -0.01420 -0.01420 2.09359 A29 2.27784 0.00015 0.00000 0.00424 0.00424 2.28208 D1 -0.51368 -0.00027 0.00000 0.02577 0.02580 -0.48788 D2 3.03906 0.00006 0.00000 0.00180 0.00180 3.04086 D3 2.76341 -0.00021 0.00000 0.01808 0.01809 2.78151 D4 0.03297 0.00012 0.00000 -0.00589 -0.00590 0.02707 D5 -0.02936 0.00022 0.00000 0.00719 0.00718 -0.02218 D6 -2.99822 0.00037 0.00000 -0.00678 -0.00676 -3.00498 D7 2.97805 0.00016 0.00000 0.01507 0.01505 2.99310 D8 0.00919 0.00031 0.00000 0.00110 0.00111 0.01030 D9 0.50076 0.00048 0.00000 -0.02875 -0.02878 0.47198 D10 -2.62409 0.00007 0.00000 -0.02878 -0.02880 -2.65289 D11 -3.03527 0.00015 0.00000 -0.00565 -0.00566 -3.04092 D12 0.12306 -0.00026 0.00000 -0.00568 -0.00568 0.11739 D13 0.01275 -0.00047 0.00000 0.00142 0.00143 0.01418 D14 -3.11647 -0.00080 0.00000 0.00311 0.00313 -3.11335 D15 3.13725 -0.00005 0.00000 0.00144 0.00144 3.13869 D16 0.00803 -0.00038 0.00000 0.00313 0.00313 0.01116 D17 -0.02048 0.00023 0.00000 -0.00011 -0.00012 -0.02060 D18 3.13126 0.00027 0.00000 0.00022 0.00022 3.13148 D19 3.13927 -0.00021 0.00000 -0.00019 -0.00019 3.13909 D20 0.00783 -0.00017 0.00000 0.00014 0.00015 0.00798 D21 -0.53902 0.00006 0.00000 0.02929 0.02936 -0.50966 D22 1.20307 -0.00221 0.00000 0.01054 0.01051 1.21358 D23 2.92144 -0.00039 0.00000 0.00471 0.00473 2.92617 D24 2.59068 0.00038 0.00000 0.02765 0.02771 2.61839 D25 -1.95041 -0.00189 0.00000 0.00890 0.00886 -1.94156 D26 -0.23205 -0.00007 0.00000 0.00307 0.00308 -0.22897 D27 0.00702 0.00014 0.00000 -0.00151 -0.00151 0.00551 D28 -3.13337 0.00017 0.00000 -0.00040 -0.00040 -3.13377 D29 -3.12154 -0.00021 0.00000 0.00025 0.00025 -3.12129 D30 0.02125 -0.00018 0.00000 0.00137 0.00137 0.02262 D31 0.56328 -0.00005 0.00000 -0.03454 -0.03460 0.52869 D32 -2.75159 -0.00024 0.00000 -0.02110 -0.02114 -2.77273 D33 -1.15862 0.00154 0.00000 -0.01102 -0.01100 -1.16963 D34 1.80969 0.00135 0.00000 0.00242 0.00245 1.81214 D35 -2.90944 0.00034 0.00000 -0.00908 -0.00909 -2.91853 D36 0.05887 0.00015 0.00000 0.00435 0.00437 0.06324 D37 -0.95503 -0.00090 0.00000 -0.02963 -0.02965 -0.98468 D38 1.13744 -0.00044 0.00000 -0.02383 -0.02380 1.11364 D39 -3.01430 -0.00048 0.00000 -0.02567 -0.02567 -3.03997 D40 1.81789 -0.00017 0.00000 0.03053 0.03053 1.84841 Item Value Threshold Converged? Maximum Force 0.006557 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.054794 0.001800 NO RMS Displacement 0.016141 0.001200 NO Predicted change in Energy= 1.354527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135378 1.310638 1.572153 2 6 0 0.266597 -0.065077 1.458694 3 6 0 -0.731868 -0.834578 0.684395 4 6 0 -1.415935 -0.078532 -0.398038 5 6 0 -0.981252 1.335488 -0.554697 6 6 0 -0.514655 2.037927 0.552944 7 6 0 -2.370780 -0.592112 -1.185478 8 6 0 -0.999305 -2.117639 0.969941 9 8 0 0.756448 0.847364 -1.225149 10 8 0 1.978798 -1.400075 -0.601165 11 16 0 1.630991 -0.027615 -0.430121 12 1 0 -2.732784 -1.607490 -1.097941 13 1 0 -2.856716 -0.035709 -1.974150 14 1 0 -0.500478 -2.666847 1.754825 15 1 0 -1.726089 -2.711070 0.435889 16 1 0 -1.301711 1.858676 -1.457809 17 1 0 -0.513100 3.122281 0.566574 18 1 0 0.631664 1.849389 2.379880 19 1 0 0.847165 -0.627448 2.190668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386609 0.000000 3 C 2.478343 1.479393 0.000000 4 C 2.866708 2.505703 1.487016 0.000000 5 C 2.402284 2.751809 2.511321 1.487597 0.000000 6 C 1.410772 2.419372 2.883704 2.489191 1.392122 7 C 4.183994 3.771627 2.498249 1.339983 2.458518 8 C 3.661045 2.460569 1.341382 2.490563 3.774777 9 O 2.902628 2.876720 2.947944 2.502128 1.925454 10 O 3.933125 2.992803 3.052894 3.648554 4.030802 11 S 2.834939 2.330364 2.734308 3.047520 2.949132 12 H 4.885818 4.232222 2.788867 2.135806 3.467577 13 H 4.831308 4.641160 3.495859 2.135840 2.722571 14 H 4.032130 2.728609 2.134612 3.488876 4.645829 15 H 4.574963 3.466728 2.138095 2.778828 4.232100 16 H 3.397975 3.829674 3.488177 2.211094 1.091801 17 H 2.171121 3.400450 3.964654 3.462773 2.160797 18 H 1.090402 2.155699 3.455079 3.953020 3.387822 19 H 2.155314 1.090461 2.192055 3.482000 3.838392 6 7 8 9 10 6 C 0.000000 7 C 3.658472 0.000000 8 C 4.204462 2.975569 0.000000 9 O 2.488927 3.442851 4.085626 0.000000 10 O 4.401038 4.462405 3.442728 2.633340 0.000000 11 S 3.136347 4.111373 3.639620 1.470538 1.426139 12 H 4.575432 1.081528 2.746150 4.268165 4.742237 13 H 4.021371 1.080611 4.056116 3.794177 5.208529 14 H 4.855885 4.055606 1.080047 4.775960 3.647220 15 H 4.902473 2.744893 1.079623 4.645911 4.064527 16 H 2.166730 2.687644 4.668673 2.304973 4.702663 17 H 1.084441 4.507480 5.277866 3.161846 5.293853 18 H 2.165014 5.261879 4.515008 3.743776 4.610902 19 H 3.411878 4.664202 2.668388 3.721707 3.109964 11 12 13 14 15 11 S 0.000000 12 H 4.688764 0.000000 13 H 4.745904 1.803772 0.000000 14 H 4.035182 3.774083 5.136146 0.000000 15 H 4.384163 2.141018 3.774143 1.801020 0.000000 16 H 3.635241 3.767198 2.504664 5.607437 4.964752 17 H 3.938575 5.483460 4.681956 5.909832 5.959564 18 H 3.523904 5.946827 5.888970 4.697747 5.489616 19 H 2.800485 4.958978 5.604872 2.482992 3.747314 16 17 18 19 16 H 0.000000 17 H 2.513311 0.000000 18 H 4.297195 2.493756 0.000000 19 H 4.910179 4.306794 2.493384 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215154 1.277692 1.588435 2 6 0 0.267943 -0.101689 1.457267 3 6 0 -0.776269 -0.803836 0.679313 4 6 0 -1.422048 0.003187 -0.389752 5 6 0 -0.909052 1.392321 -0.531469 6 6 0 -0.397949 2.053288 0.582039 7 6 0 -2.408334 -0.445759 -1.177942 8 6 0 -1.114245 -2.073287 0.950555 9 8 0 0.794912 0.815527 -1.217903 10 8 0 1.891614 -1.504949 -0.628741 11 16 0 1.622692 -0.117336 -0.438783 12 1 0 -2.826620 -1.440141 -1.100844 13 1 0 -2.866081 0.147073 -1.956876 14 1 0 -0.643241 -2.659615 1.725716 15 1 0 -1.876059 -2.618008 0.413429 16 1 0 -1.204041 1.944111 -1.426197 17 1 0 -0.335127 3.135571 0.609028 18 1 0 0.745141 1.777360 2.399866 19 1 0 0.819546 -0.705097 2.178889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963205 1.0991430 0.9348858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4548803006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000506 -0.000905 -0.007976 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953076708339E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098553 -0.000516740 0.000237597 2 6 -0.000411006 0.000454552 0.000402456 3 6 0.000124545 0.000073071 -0.000089365 4 6 0.000301226 0.000126715 0.000051933 5 6 -0.000818340 0.000417670 0.000644941 6 6 -0.000280923 -0.000206399 -0.000654576 7 6 -0.000003739 -0.000010179 -0.000056959 8 6 0.000022133 -0.000029983 -0.000006935 9 8 0.000680949 -0.000306187 0.000229261 10 8 0.000092230 0.000053490 -0.000075113 11 16 -0.000179996 -0.000004720 -0.000550891 12 1 -0.000007358 0.000000176 0.000005034 13 1 0.000000048 -0.000000548 -0.000006009 14 1 0.000005187 -0.000004005 -0.000002858 15 1 -0.000006654 0.000001570 0.000007290 16 1 0.000190143 -0.000075508 0.000012174 17 1 0.000093605 0.000002618 -0.000067327 18 1 0.000071317 0.000028905 -0.000037006 19 1 0.000028081 -0.000004499 -0.000043648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818340 RMS 0.000259972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299736 RMS 0.000219785 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06488 0.00186 0.00962 0.01083 0.01303 Eigenvalues --- 0.01690 0.01825 0.01931 0.01987 0.02120 Eigenvalues --- 0.02405 0.02889 0.03762 0.04218 0.04445 Eigenvalues --- 0.04583 0.06733 0.07859 0.08172 0.08537 Eigenvalues --- 0.08596 0.10172 0.10436 0.10680 0.10799 Eigenvalues --- 0.10908 0.13755 0.14649 0.14862 0.15731 Eigenvalues --- 0.17969 0.19521 0.26015 0.26393 0.26845 Eigenvalues --- 0.26902 0.27278 0.27931 0.27997 0.28059 Eigenvalues --- 0.30750 0.36881 0.37385 0.39258 0.45737 Eigenvalues --- 0.50333 0.57220 0.61262 0.73455 0.75649 Eigenvalues --- 0.77388 Eigenvectors required to have negative eigenvalues: R11 D9 D1 D31 R18 1 0.75698 -0.20724 0.19792 -0.18488 -0.18345 D3 D10 D21 D32 R2 1 0.17611 -0.16873 0.16039 -0.15470 0.14472 RFO step: Lambda0=2.083923677D-05 Lambda=-1.20738703D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391725 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 -0.00048 0.00000 0.00120 0.00120 2.62151 R2 2.66597 0.00026 0.00000 -0.00146 -0.00146 2.66452 R3 2.06056 0.00002 0.00000 0.00003 0.00003 2.06059 R4 2.79565 -0.00004 0.00000 0.00005 0.00005 2.79570 R5 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06063 R6 2.81005 0.00005 0.00000 -0.00005 -0.00005 2.81000 R7 2.53484 0.00003 0.00000 -0.00001 -0.00001 2.53483 R8 2.81115 -0.00019 0.00000 0.00021 0.00021 2.81136 R9 2.53220 0.00005 0.00000 -0.00001 -0.00001 2.53219 R10 2.63073 -0.00049 0.00000 0.00143 0.00143 2.63216 R11 3.63858 0.00074 0.00000 -0.01475 -0.01475 3.62383 R12 2.06321 -0.00010 0.00000 -0.00013 -0.00013 2.06307 R13 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04928 R14 2.04379 0.00000 0.00000 0.00007 0.00007 2.04386 R15 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R16 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 R17 2.04019 0.00000 0.00000 -0.00004 -0.00004 2.04015 R18 2.77891 -0.00042 0.00000 0.00181 0.00181 2.78072 R19 2.69501 -0.00002 0.00000 0.00031 0.00031 2.69532 A1 2.08974 -0.00009 0.00000 -0.00043 -0.00043 2.08931 A2 2.10336 0.00005 0.00000 -0.00025 -0.00025 2.10312 A3 2.08307 0.00003 0.00000 0.00051 0.00051 2.08358 A4 2.08865 0.00001 0.00000 -0.00075 -0.00076 2.08790 A5 2.10264 0.00003 0.00000 -0.00052 -0.00052 2.10212 A6 2.02908 0.00001 0.00000 -0.00008 -0.00008 2.02899 A7 2.01198 0.00003 0.00000 -0.00053 -0.00053 2.01144 A8 2.11844 -0.00003 0.00000 0.00043 0.00043 2.11887 A9 2.15264 0.00000 0.00000 0.00011 0.00011 2.15275 A10 2.01033 0.00001 0.00000 -0.00032 -0.00032 2.01001 A11 2.16603 0.00001 0.00000 0.00030 0.00030 2.16633 A12 2.10674 -0.00003 0.00000 0.00003 0.00003 2.10677 A13 2.08722 -0.00007 0.00000 -0.00071 -0.00072 2.08650 A14 1.63024 -0.00004 0.00000 0.00242 0.00242 1.63266 A15 2.04524 0.00015 0.00000 0.00050 0.00050 2.04574 A16 1.67346 0.00036 0.00000 -0.00032 -0.00032 1.67314 A17 2.11148 -0.00007 0.00000 -0.00019 -0.00019 2.11129 A18 1.66930 -0.00037 0.00000 -0.00068 -0.00069 1.66862 A19 2.05910 0.00020 0.00000 -0.00041 -0.00041 2.05868 A20 2.10104 -0.00007 0.00000 0.00076 0.00076 2.10180 A21 2.11183 -0.00013 0.00000 -0.00063 -0.00063 2.11120 A22 2.15409 0.00000 0.00000 -0.00009 -0.00009 2.15400 A23 2.15553 0.00000 0.00000 0.00008 0.00008 2.15561 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A26 2.15877 0.00000 0.00000 0.00005 0.00005 2.15883 A27 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.09359 0.00130 0.00000 0.00213 0.00213 2.09572 A29 2.28208 -0.00002 0.00000 -0.00095 -0.00095 2.28113 D1 -0.48788 0.00011 0.00000 -0.00389 -0.00389 -0.49177 D2 3.04086 -0.00003 0.00000 0.00013 0.00013 3.04099 D3 2.78151 0.00013 0.00000 -0.00241 -0.00241 2.77909 D4 0.02707 -0.00001 0.00000 0.00160 0.00160 0.02867 D5 -0.02218 0.00002 0.00000 -0.00018 -0.00018 -0.02236 D6 -3.00498 -0.00001 0.00000 0.00187 0.00187 -3.00312 D7 2.99310 0.00000 0.00000 -0.00169 -0.00169 2.99141 D8 0.01030 -0.00003 0.00000 0.00035 0.00035 0.01066 D9 0.47198 -0.00016 0.00000 0.00470 0.00470 0.47668 D10 -2.65289 -0.00008 0.00000 0.00385 0.00385 -2.64903 D11 -3.04092 -0.00002 0.00000 0.00076 0.00076 -3.04017 D12 0.11739 0.00006 0.00000 -0.00009 -0.00009 0.11730 D13 0.01418 0.00010 0.00000 -0.00164 -0.00164 0.01254 D14 -3.11335 0.00016 0.00000 -0.00294 -0.00294 -3.11629 D15 3.13869 0.00003 0.00000 -0.00077 -0.00077 3.13792 D16 0.01116 0.00008 0.00000 -0.00208 -0.00208 0.00908 D17 -0.02060 -0.00005 0.00000 0.00067 0.00067 -0.01993 D18 3.13148 -0.00005 0.00000 0.00050 0.00050 3.13198 D19 3.13909 0.00003 0.00000 -0.00024 -0.00024 3.13885 D20 0.00798 0.00003 0.00000 -0.00041 -0.00041 0.00758 D21 -0.50966 0.00007 0.00000 -0.00214 -0.00214 -0.51180 D22 1.21358 0.00045 0.00000 -0.00120 -0.00120 1.21237 D23 2.92617 0.00003 0.00000 -0.00064 -0.00064 2.92553 D24 2.61839 0.00001 0.00000 -0.00088 -0.00088 2.61751 D25 -1.94156 0.00040 0.00000 0.00005 0.00005 -1.94150 D26 -0.22897 -0.00002 0.00000 0.00062 0.00062 -0.22835 D27 0.00551 -0.00002 0.00000 0.00052 0.00052 0.00603 D28 -3.13377 -0.00003 0.00000 0.00034 0.00034 -3.13343 D29 -3.12129 0.00004 0.00000 -0.00084 -0.00084 -3.12213 D30 0.02262 0.00003 0.00000 -0.00103 -0.00103 0.02159 D31 0.52869 -0.00010 0.00000 0.00321 0.00321 0.53190 D32 -2.77273 -0.00006 0.00000 0.00128 0.00128 -2.77144 D33 -1.16963 -0.00025 0.00000 0.00071 0.00071 -1.16892 D34 1.81214 -0.00020 0.00000 -0.00122 -0.00122 1.81093 D35 -2.91853 -0.00002 0.00000 0.00176 0.00176 -2.91677 D36 0.06324 0.00002 0.00000 -0.00017 -0.00016 0.06307 D37 -0.98468 0.00030 0.00000 0.00904 0.00904 -0.97564 D38 1.11364 0.00026 0.00000 0.00865 0.00865 1.12229 D39 -3.03997 0.00019 0.00000 0.00827 0.00827 -3.03170 D40 1.84841 0.00026 0.00000 -0.00332 -0.00332 1.84509 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.020151 0.001800 NO RMS Displacement 0.003921 0.001200 NO Predicted change in Energy= 4.386058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134556 1.311375 1.573013 2 6 0 0.268363 -0.064581 1.457767 3 6 0 -0.731215 -0.834447 0.685214 4 6 0 -1.414517 -0.078984 -0.398071 5 6 0 -0.979169 1.334916 -0.555022 6 6 0 -0.515361 2.038007 0.554329 7 6 0 -2.368006 -0.592980 -1.186869 8 6 0 -0.999536 -2.117022 0.972084 9 8 0 0.753681 0.852326 -1.219637 10 8 0 1.971180 -1.402689 -0.611829 11 16 0 1.626727 -0.030598 -0.429999 12 1 0 -2.729810 -1.608490 -1.099612 13 1 0 -2.853058 -0.036875 -1.976312 14 1 0 -0.501023 -2.665746 1.757488 15 1 0 -1.726861 -2.710469 0.438830 16 1 0 -1.298032 1.858086 -1.458626 17 1 0 -0.514900 3.122359 0.567400 18 1 0 0.630239 1.849839 2.381325 19 1 0 0.849110 -0.626457 2.189942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387242 0.000000 3 C 2.478366 1.479422 0.000000 4 C 2.866687 2.505280 1.486988 0.000000 5 C 2.401972 2.750682 2.511136 1.487707 0.000000 6 C 1.410001 2.418946 2.883525 2.489417 1.392880 7 C 4.184057 3.771439 2.498417 1.339976 2.458634 8 C 3.660763 2.460888 1.341376 2.490609 3.774698 9 O 2.897056 2.871367 2.945943 2.498678 1.917649 10 O 3.938637 2.995554 3.050928 3.641542 4.025204 11 S 2.835405 2.325934 2.729426 3.041796 2.944648 12 H 4.886014 4.232362 2.789109 2.135778 3.467703 13 H 4.831286 4.640791 3.496007 2.135888 2.722744 14 H 4.031808 2.729074 2.134576 3.488875 4.645603 15 H 4.574546 3.466969 2.138100 2.778970 4.232248 16 H 3.397357 3.828262 3.488132 2.211466 1.091732 17 H 2.170879 3.400418 3.964465 3.462663 2.161094 18 H 1.090419 2.156135 3.454814 3.953028 3.387842 19 H 2.155547 1.090436 2.192006 3.481601 3.837241 6 7 8 9 10 6 C 0.000000 7 C 3.658710 0.000000 8 C 4.203952 2.975986 0.000000 9 O 2.482592 3.440191 4.085884 0.000000 10 O 4.402408 4.451386 3.441542 2.633786 0.000000 11 S 3.136331 4.104512 3.635418 1.471493 1.426303 12 H 4.575615 1.081562 2.746703 4.266701 4.730708 13 H 4.021705 1.080624 4.056550 3.791016 5.196204 14 H 4.855212 4.056011 1.080034 4.776441 3.649762 15 H 4.901948 2.745491 1.079602 4.647269 4.060749 16 H 2.167241 2.688200 4.668932 2.297432 4.694408 17 H 1.084431 4.507239 5.277286 3.155289 5.295963 18 H 2.164652 5.262019 4.514213 3.738609 4.619094 19 H 3.411214 4.664098 2.668793 3.717679 3.116328 11 12 13 14 15 11 S 0.000000 12 H 4.681617 0.000000 13 H 4.739156 1.803821 0.000000 14 H 4.031925 3.774693 5.136565 0.000000 15 H 4.379854 2.141744 3.774829 1.800983 0.000000 16 H 3.630347 3.767761 2.505390 5.607465 4.965473 17 H 3.939862 5.483218 4.681688 5.909201 5.958796 18 H 3.525986 5.947007 5.889147 4.696747 5.488681 19 H 2.797111 4.959256 5.604581 2.483661 3.747682 16 17 18 19 16 H 0.000000 17 H 2.513257 0.000000 18 H 4.296920 2.494188 0.000000 19 H 4.908688 4.306598 2.493306 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215816 1.284174 1.585101 2 6 0 0.269609 -0.096107 1.457153 3 6 0 -0.775947 -0.800116 0.682639 4 6 0 -1.419164 0.003201 -0.390715 5 6 0 -0.903722 1.391041 -0.537324 6 6 0 -0.395459 2.056203 0.575935 7 6 0 -2.404030 -0.447881 -1.179448 8 6 0 -1.116522 -2.067648 0.959518 9 8 0 0.795599 0.815475 -1.214382 10 8 0 1.883679 -1.511315 -0.632180 11 16 0 1.619651 -0.123362 -0.436683 12 1 0 -2.823386 -1.441615 -1.099383 13 1 0 -2.859571 0.142345 -1.961665 14 1 0 -0.647133 -2.651244 1.737697 15 1 0 -1.879096 -2.613379 0.424543 16 1 0 -1.195734 1.939848 -1.434775 17 1 0 -0.332450 3.138566 0.598516 18 1 0 0.745134 1.785873 2.395739 19 1 0 0.820109 -0.697088 2.181599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951748 1.1017954 0.9365905 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5546941413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001503 0.000061 0.000804 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953558784761E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001194 0.000036341 -0.000002216 2 6 -0.000000809 -0.000065982 -0.000028868 3 6 -0.000017378 -0.000005940 0.000002034 4 6 0.000012162 0.000013702 0.000017052 5 6 0.000001953 0.000010140 -0.000036783 6 6 -0.000008500 -0.000008147 0.000039751 7 6 0.000001864 -0.000001763 -0.000002580 8 6 0.000002090 -0.000002882 -0.000002660 9 8 -0.000067628 -0.000009818 -0.000028681 10 8 -0.000035627 0.000003336 0.000032460 11 16 0.000090559 0.000029909 0.000014543 12 1 -0.000000073 -0.000001009 -0.000000116 13 1 -0.000000404 0.000000316 -0.000000501 14 1 -0.000000997 0.000000067 0.000000025 15 1 0.000000756 -0.000000508 -0.000000132 16 1 0.000006191 -0.000003929 0.000003625 17 1 0.000007792 0.000002910 -0.000003999 18 1 0.000005320 0.000001960 -0.000003319 19 1 0.000001536 0.000001298 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090559 RMS 0.000022176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092329 RMS 0.000022471 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06610 0.00180 0.01018 0.01095 0.01338 Eigenvalues --- 0.01688 0.01819 0.01929 0.01986 0.02132 Eigenvalues --- 0.02402 0.02893 0.03965 0.04312 0.04462 Eigenvalues --- 0.04583 0.06750 0.07867 0.08193 0.08537 Eigenvalues --- 0.08596 0.10185 0.10435 0.10680 0.10800 Eigenvalues --- 0.10907 0.13759 0.14665 0.14863 0.15740 Eigenvalues --- 0.17968 0.19758 0.26017 0.26394 0.26845 Eigenvalues --- 0.26903 0.27280 0.27931 0.28003 0.28063 Eigenvalues --- 0.31099 0.36907 0.37387 0.39274 0.45747 Eigenvalues --- 0.50332 0.57225 0.61363 0.73437 0.75648 Eigenvalues --- 0.77385 Eigenvectors required to have negative eigenvalues: R11 D9 D1 D31 R18 1 0.76080 -0.20663 0.19530 -0.18611 -0.18230 D10 D3 D21 D32 R2 1 -0.16823 0.16810 0.16008 -0.14605 0.14218 RFO step: Lambda0=3.297417038D-08 Lambda=-4.84327696D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069185 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 0.00006 0.00000 -0.00003 -0.00003 2.62148 R2 2.66452 0.00001 0.00000 0.00008 0.00008 2.66459 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.79570 -0.00002 0.00000 -0.00003 -0.00003 2.79567 R5 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R6 2.81000 -0.00002 0.00000 -0.00003 -0.00003 2.80997 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R8 2.81136 0.00000 0.00000 -0.00003 -0.00003 2.81133 R9 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R10 2.63216 0.00001 0.00000 -0.00007 -0.00007 2.63210 R11 3.62383 -0.00002 0.00000 0.00049 0.00049 3.62432 R12 2.06307 -0.00001 0.00000 -0.00004 -0.00004 2.06304 R13 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78072 0.00004 0.00000 -0.00001 -0.00001 2.78071 R19 2.69532 -0.00002 0.00000 0.00001 0.00001 2.69533 A1 2.08931 0.00001 0.00000 -0.00001 -0.00001 2.08930 A2 2.10312 0.00000 0.00000 0.00003 0.00003 2.10315 A3 2.08358 -0.00001 0.00000 -0.00005 -0.00005 2.08353 A4 2.08790 0.00000 0.00000 0.00005 0.00005 2.08795 A5 2.10212 0.00000 0.00000 0.00004 0.00004 2.10216 A6 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A7 2.01144 -0.00002 0.00000 -0.00002 -0.00002 2.01142 A8 2.11887 0.00001 0.00000 -0.00001 -0.00001 2.11887 A9 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A10 2.01001 0.00003 0.00000 0.00007 0.00007 2.01008 A11 2.16633 -0.00002 0.00000 -0.00003 -0.00003 2.16630 A12 2.10677 -0.00002 0.00000 -0.00004 -0.00004 2.10674 A13 2.08650 0.00000 0.00000 -0.00004 -0.00004 2.08647 A14 1.63266 0.00002 0.00000 -0.00029 -0.00029 1.63237 A15 2.04574 -0.00002 0.00000 0.00003 0.00003 2.04577 A16 1.67314 -0.00004 0.00000 0.00024 0.00024 1.67338 A17 2.11129 0.00003 0.00000 0.00010 0.00010 2.11140 A18 1.66862 0.00001 0.00000 -0.00030 -0.00030 1.66832 A19 2.05868 -0.00002 0.00000 0.00002 0.00002 2.05870 A20 2.10180 0.00001 0.00000 -0.00006 -0.00006 2.10175 A21 2.11120 0.00001 0.00000 -0.00002 -0.00002 2.11118 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.09572 -0.00006 0.00000 0.00022 0.00022 2.09594 A29 2.28113 0.00002 0.00000 -0.00004 -0.00004 2.28109 D1 -0.49177 0.00000 0.00000 0.00018 0.00018 -0.49159 D2 3.04099 0.00000 0.00000 -0.00012 -0.00012 3.04087 D3 2.77909 0.00000 0.00000 0.00037 0.00037 2.77947 D4 0.02867 0.00000 0.00000 0.00007 0.00007 0.02874 D5 -0.02236 -0.00001 0.00000 -0.00010 -0.00010 -0.02247 D6 -3.00312 0.00000 0.00000 0.00027 0.00027 -3.00284 D7 2.99141 -0.00001 0.00000 -0.00028 -0.00028 2.99113 D8 0.01066 0.00000 0.00000 0.00009 0.00009 0.01075 D9 0.47668 0.00001 0.00000 -0.00018 -0.00018 0.47650 D10 -2.64903 0.00000 0.00000 -0.00024 -0.00024 -2.64928 D11 -3.04017 0.00001 0.00000 0.00011 0.00011 -3.04005 D12 0.11730 0.00000 0.00000 0.00006 0.00006 0.11736 D13 0.01254 -0.00001 0.00000 0.00011 0.00011 0.01265 D14 -3.11629 -0.00002 0.00000 -0.00003 -0.00003 -3.11632 D15 3.13792 0.00000 0.00000 0.00016 0.00016 3.13808 D16 0.00908 -0.00001 0.00000 0.00002 0.00002 0.00911 D17 -0.01993 0.00001 0.00000 0.00000 0.00000 -0.01993 D18 3.13198 0.00001 0.00000 0.00002 0.00002 3.13201 D19 3.13885 0.00000 0.00000 -0.00006 -0.00006 3.13879 D20 0.00758 0.00000 0.00000 -0.00004 -0.00004 0.00754 D21 -0.51180 0.00000 0.00000 -0.00001 -0.00001 -0.51181 D22 1.21237 -0.00003 0.00000 0.00009 0.00009 1.21246 D23 2.92553 -0.00001 0.00000 -0.00040 -0.00040 2.92513 D24 2.61751 0.00001 0.00000 0.00012 0.00012 2.61763 D25 -1.94150 -0.00003 0.00000 0.00022 0.00022 -1.94128 D26 -0.22835 -0.00001 0.00000 -0.00027 -0.00027 -0.22861 D27 0.00603 0.00000 0.00000 0.00008 0.00008 0.00611 D28 -3.13343 0.00000 0.00000 0.00006 0.00006 -3.13337 D29 -3.12213 0.00000 0.00000 -0.00007 -0.00007 -3.12220 D30 0.02159 0.00000 0.00000 -0.00009 -0.00009 0.02150 D31 0.53190 0.00000 0.00000 -0.00001 -0.00001 0.53189 D32 -2.77144 -0.00001 0.00000 -0.00039 -0.00039 -2.77183 D33 -1.16892 0.00000 0.00000 0.00020 0.00020 -1.16872 D34 1.81093 -0.00001 0.00000 -0.00019 -0.00019 1.81074 D35 -2.91677 0.00000 0.00000 0.00038 0.00038 -2.91639 D36 0.06307 0.00000 0.00000 0.00000 0.00000 0.06307 D37 -0.97564 -0.00007 0.00000 -0.00187 -0.00187 -0.97751 D38 1.12229 -0.00008 0.00000 -0.00192 -0.00192 1.12037 D39 -3.03170 -0.00006 0.00000 -0.00182 -0.00182 -3.03352 D40 1.84509 -0.00009 0.00000 -0.00100 -0.00100 1.84410 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004823 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy=-2.256767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134702 1.311202 1.572846 2 6 0 0.268324 -0.064754 1.457567 3 6 0 -0.731343 -0.834532 0.685075 4 6 0 -1.414781 -0.078932 -0.398008 5 6 0 -0.979421 1.334942 -0.555001 6 6 0 -0.515390 2.037925 0.554281 7 6 0 -2.368357 -0.592874 -1.186751 8 6 0 -0.999560 -2.117161 0.971799 9 8 0 0.753315 0.851715 -1.220202 10 8 0 1.971496 -1.402066 -0.609277 11 16 0 1.627488 -0.029530 -0.429942 12 1 0 -2.730156 -1.608387 -1.099524 13 1 0 -2.853497 -0.036712 -1.976097 14 1 0 -0.500881 -2.665975 1.757036 15 1 0 -1.726935 -2.710567 0.438567 16 1 0 -1.298112 1.858054 -1.458674 17 1 0 -0.514557 3.122285 0.567263 18 1 0 0.630767 1.849661 2.380932 19 1 0 0.849264 -0.626724 2.189524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387227 0.000000 3 C 2.478375 1.479405 0.000000 4 C 2.866641 2.505235 1.486972 0.000000 5 C 2.401992 2.750718 2.511164 1.487690 0.000000 6 C 1.410043 2.418965 2.883531 2.489345 1.392845 7 C 4.184039 3.771394 2.498388 1.339984 2.458601 8 C 3.660803 2.460869 1.341376 2.490614 3.774723 9 O 2.897399 2.871511 2.945797 2.498549 1.917909 10 O 3.936659 2.993499 3.050046 3.641729 4.025179 11 S 2.834982 2.326211 2.730454 3.042838 2.945063 12 H 4.885997 4.232304 2.789067 2.135783 3.467674 13 H 4.831273 4.640754 3.495981 2.135896 2.722702 14 H 4.031851 2.729049 2.134572 3.488871 4.645627 15 H 4.574593 3.466950 2.138100 2.778993 4.232268 16 H 3.397369 3.828234 3.488109 2.211456 1.091712 17 H 2.170889 3.400407 3.964502 3.462649 2.161058 18 H 1.090423 2.156143 3.454876 3.953004 3.387823 19 H 2.155562 1.090441 2.192002 3.481566 3.837270 6 7 8 9 10 6 C 0.000000 7 C 3.658658 0.000000 8 C 4.203984 2.975969 0.000000 9 O 2.483042 3.439883 4.085543 0.000000 10 O 4.401364 4.452257 3.440688 2.633766 0.000000 11 S 3.136079 4.105715 3.636546 1.471490 1.426309 12 H 4.575571 1.081561 2.746669 4.266291 4.731643 13 H 4.021651 1.080622 4.056530 3.790748 5.197398 14 H 4.855255 4.055995 1.080035 4.776096 3.648226 15 H 4.901979 2.745488 1.079601 4.646827 4.060608 16 H 2.167255 2.688199 4.668904 2.297377 4.694698 17 H 1.084438 4.507277 5.277374 3.155633 5.294757 18 H 2.164665 5.262041 4.514344 3.738861 4.616560 19 H 3.411254 4.664061 2.668785 3.717690 3.113494 11 12 13 14 15 11 S 0.000000 12 H 4.682969 0.000000 13 H 4.740240 1.803817 0.000000 14 H 4.032824 3.774664 5.136546 0.000000 15 H 4.381144 2.141723 3.774817 1.800987 0.000000 16 H 3.630482 3.767752 2.505412 5.607424 4.965452 17 H 3.939125 5.483276 4.681728 5.909290 5.958908 18 H 3.525028 5.947056 5.889159 4.696897 5.488826 19 H 2.797119 4.959208 5.604547 2.483643 3.747672 16 17 18 19 16 H 0.000000 17 H 2.513296 0.000000 18 H 4.296885 2.494140 0.000000 19 H 4.908635 4.306600 2.493363 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217749 1.282170 1.585896 2 6 0 0.270163 -0.098022 1.456585 3 6 0 -0.776458 -0.800353 0.682018 4 6 0 -1.419708 0.004645 -0.390034 5 6 0 -0.903198 1.392174 -0.535647 6 6 0 -0.393594 2.055750 0.577901 7 6 0 -2.405438 -0.444829 -1.178619 8 6 0 -1.117823 -2.067926 0.957733 9 8 0 0.795143 0.815237 -1.214731 10 8 0 1.882393 -1.511828 -0.632171 11 16 0 1.620061 -0.123401 -0.437718 12 1 0 -2.825560 -1.438299 -1.099302 13 1 0 -2.860991 0.146567 -1.959942 14 1 0 -0.648344 -2.652737 1.734946 15 1 0 -1.881170 -2.612485 0.422668 16 1 0 -1.195064 1.942000 -1.432498 17 1 0 -0.329315 3.138027 0.601380 18 1 0 0.748281 1.782646 2.396502 19 1 0 0.820738 -0.700239 2.179955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954726 1.1016412 0.9364680 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5563338784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000428 -0.000198 0.000349 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542418659E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003674 0.000014842 -0.000005120 2 6 0.000001735 0.000001902 0.000010084 3 6 0.000001561 0.000001969 -0.000003423 4 6 0.000001877 -0.000001310 -0.000004246 5 6 -0.000016462 -0.000005928 0.000001191 6 6 0.000014920 0.000000041 0.000007139 7 6 -0.000000110 -0.000000198 0.000000921 8 6 0.000002036 -0.000000408 -0.000001821 9 8 0.000009052 0.000008479 -0.000023344 10 8 0.000016944 -0.000005080 -0.000013480 11 16 -0.000022623 -0.000017447 0.000026306 12 1 0.000000094 0.000000034 -0.000000142 13 1 0.000000219 -0.000000138 -0.000000115 14 1 0.000000470 -0.000000084 -0.000000128 15 1 0.000000011 -0.000000068 -0.000000123 16 1 -0.000002793 0.000003845 0.000002008 17 1 -0.000000661 0.000000030 0.000002049 18 1 -0.000001157 0.000000498 0.000000707 19 1 -0.000001440 -0.000000980 0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026306 RMS 0.000008100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039769 RMS 0.000007331 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06314 0.00113 0.00709 0.01070 0.01280 Eigenvalues --- 0.01681 0.01814 0.01926 0.01983 0.02134 Eigenvalues --- 0.02463 0.02892 0.04073 0.04416 0.04572 Eigenvalues --- 0.05153 0.06759 0.07874 0.08444 0.08544 Eigenvalues --- 0.08596 0.10198 0.10436 0.10681 0.10801 Eigenvalues --- 0.10908 0.13762 0.14678 0.14863 0.15746 Eigenvalues --- 0.17970 0.20198 0.26019 0.26399 0.26845 Eigenvalues --- 0.26903 0.27280 0.27932 0.28012 0.28066 Eigenvalues --- 0.31281 0.36931 0.37387 0.39290 0.45751 Eigenvalues --- 0.50328 0.57240 0.61442 0.73408 0.75646 Eigenvalues --- 0.77380 Eigenvectors required to have negative eigenvalues: R11 D9 D1 D31 R18 1 0.76586 -0.20529 0.19375 -0.18563 -0.17690 D10 D3 D21 D32 R2 1 -0.16841 0.16476 0.15942 -0.14292 0.13904 RFO step: Lambda0=1.286627659D-09 Lambda=-6.22482910D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081643 RMS(Int)= 0.00000020 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 2.62148 0.00000 0.00000 0.00004 0.00004 2.62152 R2 2.66459 -0.00001 0.00000 -0.00008 -0.00008 2.66452 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00001 0.00000 0.00003 0.00003 2.79570 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00002 0.00002 2.80999 R7 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00000 0.00000 0.00001 0.00001 2.81133 R9 2.53220 0.00000 0.00000 -0.00001 -0.00001 2.53219 R10 2.63210 0.00001 0.00000 0.00006 0.00006 2.63215 R11 3.62432 0.00001 0.00000 -0.00038 -0.00038 3.62395 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78071 0.00002 0.00000 0.00007 0.00007 2.78078 R19 2.69533 0.00001 0.00000 0.00000 0.00000 2.69533 A1 2.08930 -0.00001 0.00000 -0.00001 -0.00001 2.08929 A2 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A3 2.08353 0.00000 0.00000 0.00003 0.00003 2.08357 A4 2.08795 0.00000 0.00000 0.00005 0.00005 2.08800 A5 2.10216 0.00000 0.00000 -0.00003 -0.00003 2.10213 A6 2.02900 0.00000 0.00000 -0.00003 -0.00003 2.02898 A7 2.01142 0.00001 0.00000 0.00002 0.00002 2.01144 A8 2.11887 0.00000 0.00000 0.00001 0.00001 2.11888 A9 2.15278 0.00000 0.00000 -0.00002 -0.00002 2.15276 A10 2.01008 -0.00001 0.00000 -0.00005 -0.00005 2.01003 A11 2.16630 0.00000 0.00000 0.00003 0.00003 2.16632 A12 2.10674 0.00000 0.00000 0.00002 0.00002 2.10676 A13 2.08647 0.00000 0.00000 -0.00012 -0.00012 2.08635 A14 1.63237 -0.00001 0.00000 0.00000 0.00000 1.63237 A15 2.04577 0.00001 0.00000 0.00011 0.00011 2.04588 A16 1.67338 0.00001 0.00000 0.00032 0.00032 1.67370 A17 2.11140 -0.00001 0.00000 -0.00006 -0.00006 2.11134 A18 1.66832 0.00000 0.00000 -0.00010 -0.00010 1.66821 A19 2.05870 0.00001 0.00000 0.00001 0.00001 2.05871 A20 2.10175 -0.00001 0.00000 0.00001 0.00001 2.10176 A21 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15401 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.09594 -0.00001 0.00000 -0.00005 -0.00005 2.09590 A29 2.28109 0.00000 0.00000 0.00004 0.00004 2.28113 D1 -0.49159 0.00000 0.00000 0.00000 0.00000 -0.49159 D2 3.04087 0.00000 0.00000 0.00001 0.00001 3.04088 D3 2.77947 0.00000 0.00000 0.00001 0.00001 2.77947 D4 0.02874 0.00000 0.00000 0.00001 0.00001 0.02875 D5 -0.02247 0.00001 0.00000 0.00022 0.00022 -0.02225 D6 -3.00284 0.00000 0.00000 0.00017 0.00017 -3.00267 D7 2.99113 0.00000 0.00000 0.00021 0.00021 2.99133 D8 0.01075 0.00000 0.00000 0.00016 0.00016 0.01091 D9 0.47650 0.00000 0.00000 -0.00066 -0.00066 0.47584 D10 -2.64928 0.00000 0.00000 -0.00078 -0.00078 -2.65005 D11 -3.04005 0.00000 0.00000 -0.00067 -0.00067 -3.04073 D12 0.11736 0.00000 0.00000 -0.00078 -0.00078 0.11657 D13 0.01265 0.00000 0.00000 0.00104 0.00104 0.01369 D14 -3.11632 0.00001 0.00000 0.00119 0.00119 -3.11513 D15 3.13808 0.00000 0.00000 0.00116 0.00116 3.13924 D16 0.00911 0.00000 0.00000 0.00130 0.00130 0.01041 D17 -0.01993 0.00000 0.00000 0.00010 0.00010 -0.01983 D18 3.13201 0.00000 0.00000 0.00011 0.00011 3.13212 D19 3.13879 0.00000 0.00000 -0.00002 -0.00002 3.13877 D20 0.00754 0.00000 0.00000 -0.00001 -0.00001 0.00753 D21 -0.51181 0.00000 0.00000 -0.00086 -0.00086 -0.51267 D22 1.21246 0.00001 0.00000 -0.00050 -0.00050 1.21196 D23 2.92513 0.00000 0.00000 -0.00060 -0.00060 2.92453 D24 2.61763 0.00000 0.00000 -0.00100 -0.00100 2.61663 D25 -1.94128 0.00001 0.00000 -0.00065 -0.00065 -1.94193 D26 -0.22861 0.00000 0.00000 -0.00075 -0.00075 -0.22936 D27 0.00611 0.00000 0.00000 0.00001 0.00001 0.00612 D28 -3.13337 0.00000 0.00000 -0.00001 -0.00001 -3.13338 D29 -3.12220 0.00000 0.00000 0.00016 0.00016 -3.12204 D30 0.02150 0.00000 0.00000 0.00014 0.00014 0.02165 D31 0.53189 0.00000 0.00000 0.00021 0.00021 0.53211 D32 -2.77183 0.00000 0.00000 0.00026 0.00026 -2.77157 D33 -1.16872 0.00001 0.00000 0.00004 0.00004 -1.16868 D34 1.81074 0.00001 0.00000 0.00009 0.00009 1.81083 D35 -2.91639 0.00000 0.00000 -0.00002 -0.00002 -2.91641 D36 0.06307 0.00000 0.00000 0.00003 0.00003 0.06310 D37 -0.97751 0.00002 0.00000 -0.00056 -0.00056 -0.97807 D38 1.12037 0.00002 0.00000 -0.00064 -0.00064 1.11973 D39 -3.03352 0.00001 0.00000 -0.00066 -0.00066 -3.03418 D40 1.84410 0.00004 0.00000 0.00181 0.00181 1.84591 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002389 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-3.048076D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134365 1.311377 1.572856 2 6 0 0.268029 -0.064612 1.457756 3 6 0 -0.731284 -0.834527 0.684911 4 6 0 -1.414930 -0.078846 -0.397995 5 6 0 -0.979073 1.334838 -0.555349 6 6 0 -0.515270 2.037976 0.553968 7 6 0 -2.369155 -0.592483 -1.186141 8 6 0 -0.998951 -2.117393 0.971098 9 8 0 0.753351 0.850887 -1.220262 10 8 0 1.972760 -1.402108 -0.608655 11 16 0 1.627437 -0.029902 -0.429329 12 1 0 -2.731413 -1.607797 -1.098518 13 1 0 -2.854430 -0.036242 -1.975349 14 1 0 -0.500125 -2.666290 1.756186 15 1 0 -1.725978 -2.710926 0.437533 16 1 0 -1.297399 1.857884 -1.459189 17 1 0 -0.514315 3.122339 0.566747 18 1 0 0.630099 1.849890 2.381111 19 1 0 0.848652 -0.626495 2.190033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478447 1.479420 0.000000 4 C 2.866581 2.505267 1.486981 0.000000 5 C 2.401989 2.750694 2.511133 1.487694 0.000000 6 C 1.410002 2.418940 2.883588 2.489288 1.392875 7 C 4.183821 3.771416 2.498408 1.339979 2.458615 8 C 3.661008 2.460891 1.341378 2.490608 3.774696 9 O 2.897707 2.871491 2.945241 2.498393 1.917710 10 O 3.937219 2.994171 3.050790 3.643054 4.025796 11 S 2.834967 2.326002 2.729930 3.042922 2.944875 12 H 4.885745 4.232329 2.789101 2.135779 3.467683 13 H 4.831017 4.640772 3.495996 2.135889 2.722723 14 H 4.032124 2.729074 2.134577 3.488872 4.645601 15 H 4.574795 3.466972 2.138103 2.778975 4.232243 16 H 3.397340 3.828202 3.488084 2.211531 1.091713 17 H 2.170858 3.400385 3.964571 3.462574 2.161079 18 H 1.090424 2.156153 3.454931 3.952922 3.387848 19 H 2.155566 1.090442 2.192000 3.481610 3.837255 6 7 8 9 10 6 C 0.000000 7 C 3.658440 0.000000 8 C 4.204169 2.975985 0.000000 9 O 2.483238 3.440133 4.084520 0.000000 10 O 4.401837 4.454347 3.440686 2.633820 0.000000 11 S 3.135951 4.106337 3.635482 1.471527 1.426309 12 H 4.575332 1.081560 2.746711 4.266559 4.734080 13 H 4.021380 1.080622 4.056542 3.791205 5.199539 14 H 4.855479 4.056012 1.080036 4.775037 3.647711 15 H 4.902187 2.745504 1.079602 4.645628 4.060564 16 H 2.167248 2.688403 4.668853 2.297108 4.695200 17 H 1.084439 4.506989 5.277610 3.155926 5.295067 18 H 2.164647 5.261748 4.514562 3.739396 4.617026 19 H 3.411217 4.664117 2.668748 3.717775 3.114137 11 12 13 14 15 11 S 0.000000 12 H 4.683710 0.000000 13 H 4.741028 1.803815 0.000000 14 H 4.031568 3.774704 5.136560 0.000000 15 H 4.380038 2.141786 3.774829 1.800987 0.000000 16 H 3.630291 3.767947 2.505689 5.607355 4.965406 17 H 3.939021 5.482957 4.681349 5.909585 5.959178 18 H 3.525177 5.946695 5.888818 4.697213 5.489046 19 H 2.797050 4.959272 5.604606 2.483583 3.747642 16 17 18 19 16 H 0.000000 17 H 2.513262 0.000000 18 H 4.296885 2.494139 0.000000 19 H 4.908615 4.306564 2.493343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215853 1.282885 1.585675 2 6 0 0.270377 -0.097270 1.456598 3 6 0 -0.775046 -0.801390 0.682009 4 6 0 -1.420032 0.002660 -0.389722 5 6 0 -0.905199 1.390755 -0.535918 6 6 0 -0.396509 2.055333 0.577487 7 6 0 -2.405928 -0.448023 -1.177399 8 6 0 -1.113864 -2.069731 0.957343 9 8 0 0.793475 0.815668 -1.215176 10 8 0 1.885717 -1.508997 -0.632125 11 16 0 1.619989 -0.121217 -0.437673 12 1 0 -2.824955 -1.441908 -1.097512 13 1 0 -2.862735 0.142722 -1.958482 14 1 0 -0.643131 -2.653875 1.734302 15 1 0 -1.876194 -2.615626 0.422187 16 1 0 -1.197801 1.940003 -1.432884 17 1 0 -0.333755 3.137705 0.600689 18 1 0 0.745526 1.784282 2.396274 19 1 0 0.821767 -0.698507 2.180163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956999 1.1015245 0.9363190 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5532957199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 -0.000094 -0.000759 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542052912E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000711 0.000012662 -0.000003349 2 6 0.000002154 -0.000020193 -0.000011523 3 6 -0.000004678 0.000004181 0.000005837 4 6 -0.000000470 -0.000004887 0.000002052 5 6 -0.000000723 -0.000010953 -0.000014821 6 6 0.000020212 0.000007961 0.000005647 7 6 0.000001813 -0.000000945 -0.000001345 8 6 0.000000526 -0.000000413 -0.000000257 9 8 -0.000011901 0.000025505 0.000005970 10 8 -0.000008461 0.000002485 0.000007690 11 16 0.000016069 -0.000013121 0.000000029 12 1 0.000000244 -0.000000171 -0.000000385 13 1 -0.000000116 0.000000096 0.000000088 14 1 -0.000000407 0.000000027 0.000000256 15 1 0.000000188 -0.000000192 -0.000000198 16 1 -0.000008887 -0.000002684 -0.000000027 17 1 -0.000002281 0.000000381 0.000001265 18 1 -0.000001652 -0.000000301 0.000001198 19 1 -0.000000920 0.000000562 0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025505 RMS 0.000007454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020979 RMS 0.000005699 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06368 0.00084 0.01031 0.01125 0.01285 Eigenvalues --- 0.01680 0.01810 0.01923 0.01990 0.02134 Eigenvalues --- 0.02508 0.02895 0.04045 0.04415 0.04566 Eigenvalues --- 0.05119 0.06760 0.07873 0.08479 0.08550 Eigenvalues --- 0.08596 0.10199 0.10437 0.10681 0.10802 Eigenvalues --- 0.10908 0.13760 0.14688 0.14863 0.15751 Eigenvalues --- 0.17968 0.20275 0.26020 0.26401 0.26845 Eigenvalues --- 0.26903 0.27281 0.27932 0.28014 0.28068 Eigenvalues --- 0.31481 0.36951 0.37379 0.39301 0.45746 Eigenvalues --- 0.50325 0.57239 0.61516 0.73397 0.75646 Eigenvalues --- 0.77379 Eigenvectors required to have negative eigenvalues: R11 D9 D1 D31 R18 1 0.76888 -0.19629 0.19251 -0.18964 -0.18381 D21 D3 D10 R2 D32 1 0.17042 0.15985 -0.15806 0.14421 -0.14146 RFO step: Lambda0=5.450160885D-09 Lambda=-4.26452228D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053598 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00002 0.00000 0.00000 0.00000 2.62152 R2 2.66452 0.00000 0.00000 0.00002 0.00002 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79570 -0.00001 0.00000 -0.00002 -0.00002 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80999 0.00000 0.00000 -0.00001 -0.00001 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00001 0.00000 -0.00001 -0.00001 2.81133 R9 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R10 2.63215 0.00001 0.00000 -0.00001 -0.00001 2.63214 R11 3.62395 -0.00001 0.00000 0.00024 0.00024 3.62419 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78078 0.00002 0.00000 0.00000 0.00000 2.78078 R19 2.69533 -0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A4 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A5 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A6 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A8 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A9 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A10 2.01003 0.00000 0.00000 0.00004 0.00004 2.01007 A11 2.16632 0.00000 0.00000 -0.00002 -0.00002 2.16630 A12 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A13 2.08635 0.00000 0.00000 0.00010 0.00010 2.08645 A14 1.63237 0.00001 0.00000 0.00002 0.00002 1.63239 A15 2.04588 -0.00001 0.00000 -0.00008 -0.00008 2.04580 A16 1.67370 -0.00002 0.00000 -0.00029 -0.00029 1.67341 A17 2.11134 0.00000 0.00000 0.00002 0.00002 2.11135 A18 1.66821 0.00001 0.00000 0.00016 0.00016 1.66838 A19 2.05871 -0.00001 0.00000 0.00000 0.00000 2.05871 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.09590 -0.00002 0.00000 -0.00004 -0.00004 2.09585 A29 2.28113 0.00000 0.00000 -0.00003 -0.00003 2.28109 D1 -0.49159 0.00000 0.00000 0.00002 0.00002 -0.49156 D2 3.04088 0.00000 0.00000 0.00006 0.00006 3.04094 D3 2.77947 0.00000 0.00000 -0.00002 -0.00002 2.77945 D4 0.02875 0.00000 0.00000 0.00001 0.00001 0.02877 D5 -0.02225 0.00000 0.00000 -0.00009 -0.00009 -0.02234 D6 -3.00267 0.00000 0.00000 -0.00014 -0.00014 -3.00282 D7 2.99133 0.00000 0.00000 -0.00005 -0.00005 2.99128 D8 0.01091 0.00000 0.00000 -0.00010 -0.00010 0.01081 D9 0.47584 0.00000 0.00000 0.00038 0.00038 0.47621 D10 -2.65005 0.00000 0.00000 0.00039 0.00039 -2.64966 D11 -3.04073 0.00000 0.00000 0.00034 0.00034 -3.04038 D12 0.11657 0.00000 0.00000 0.00036 0.00036 0.11693 D13 0.01369 -0.00001 0.00000 -0.00066 -0.00066 0.01303 D14 -3.11513 -0.00001 0.00000 -0.00077 -0.00077 -3.11590 D15 3.13924 0.00000 0.00000 -0.00068 -0.00068 3.13856 D16 0.01041 0.00000 0.00000 -0.00078 -0.00078 0.00963 D17 -0.01983 0.00000 0.00000 -0.00002 -0.00002 -0.01986 D18 3.13212 0.00000 0.00000 -0.00004 -0.00004 3.13208 D19 3.13877 0.00000 0.00000 -0.00001 -0.00001 3.13876 D20 0.00753 0.00000 0.00000 -0.00002 -0.00002 0.00751 D21 -0.51267 0.00000 0.00000 0.00062 0.00062 -0.51206 D22 1.21196 -0.00001 0.00000 0.00031 0.00031 1.21227 D23 2.92453 0.00000 0.00000 0.00050 0.00050 2.92502 D24 2.61663 0.00000 0.00000 0.00071 0.00071 2.61734 D25 -1.94193 -0.00001 0.00000 0.00041 0.00041 -1.94151 D26 -0.22936 0.00000 0.00000 0.00059 0.00059 -0.22876 D27 0.00612 0.00000 0.00000 0.00000 0.00000 0.00611 D28 -3.13338 0.00000 0.00000 0.00001 0.00001 -3.13337 D29 -3.12204 0.00000 0.00000 -0.00011 -0.00011 -3.12215 D30 0.02165 0.00000 0.00000 -0.00010 -0.00010 0.02155 D31 0.53211 0.00000 0.00000 -0.00023 -0.00023 0.53188 D32 -2.77157 0.00000 0.00000 -0.00018 -0.00018 -2.77174 D33 -1.16868 0.00000 0.00000 -0.00010 -0.00010 -1.16878 D34 1.81083 0.00000 0.00000 -0.00005 -0.00005 1.81078 D35 -2.91641 0.00000 0.00000 -0.00012 -0.00012 -2.91653 D36 0.06310 0.00000 0.00000 -0.00007 -0.00007 0.06303 D37 -0.97807 0.00000 0.00000 0.00059 0.00059 -0.97747 D38 1.11973 0.00000 0.00000 0.00066 0.00066 1.12039 D39 -3.03418 0.00000 0.00000 0.00065 0.00065 -3.03353 D40 1.84591 -0.00002 0.00000 -0.00099 -0.00099 1.84492 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001702 0.001800 YES RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-1.859752D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,19) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,7) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,9) 1.9177 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,17) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0816 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0806 -DE/DX = 0.0 ! ! R16 R(8,14) 1.08 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0796 -DE/DX = 0.0 ! ! R18 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,18) 120.5003 -DE/DX = 0.0 ! ! A3 A(6,1,18) 119.3795 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6336 -DE/DX = 0.0 ! ! A5 A(1,2,19) 120.4432 -DE/DX = 0.0 ! ! A6 A(3,2,19) 116.2519 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2468 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4027 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.344 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1664 -DE/DX = 0.0 ! ! A11 A(3,4,7) 124.1211 -DE/DX = 0.0 ! ! A12 A(5,4,7) 120.7084 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5389 -DE/DX = 0.0 ! ! A14 A(4,5,9) 93.528 -DE/DX = 0.0 ! ! A15 A(4,5,16) 117.2203 -DE/DX = 0.0 ! ! A16 A(6,5,9) 95.8959 -DE/DX = 0.0 ! ! A17 A(6,5,16) 120.9708 -DE/DX = 0.0 ! ! A18 A(9,5,16) 95.5816 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9554 -DE/DX = 0.0 ! ! A20 A(1,6,17) 120.4217 -DE/DX = 0.0 ! ! A21 A(5,6,17) 120.961 -DE/DX = 0.0 ! ! A22 A(4,7,12) 123.4154 -DE/DX = 0.0 ! ! A23 A(4,7,13) 123.5074 -DE/DX = 0.0 ! ! A24 A(12,7,13) 113.077 -DE/DX = 0.0 ! ! A25 A(3,8,14) 123.2969 -DE/DX = 0.0 ! ! A26 A(3,8,15) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.0091 -DE/DX = 0.0 ! ! A28 A(5,9,11) 120.0859 -DE/DX = 0.0 ! ! A29 A(9,11,10) 130.699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -28.1658 -DE/DX = 0.0 ! ! D2 D(6,1,2,19) 174.2295 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 159.252 -DE/DX = 0.0 ! ! D4 D(18,1,2,19) 1.6474 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.2749 -DE/DX = 0.0 ! ! D6 D(2,1,6,17) -172.0405 -DE/DX = 0.0 ! ! D7 D(18,1,6,5) 171.3908 -DE/DX = 0.0 ! ! D8 D(18,1,6,17) 0.6252 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 27.2634 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -151.8367 -DE/DX = 0.0 ! ! D11 D(19,2,3,4) -174.2207 -DE/DX = 0.0 ! ! D12 D(19,2,3,8) 6.6792 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.7845 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) -178.484 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 179.8651 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 0.5966 -DE/DX = 0.0 ! ! D17 D(2,3,8,14) -1.1364 -DE/DX = 0.0 ! ! D18 D(2,3,8,15) 179.457 -DE/DX = 0.0 ! ! D19 D(4,3,8,14) 179.838 -DE/DX = 0.0 ! ! D20 D(4,3,8,15) 0.4314 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -29.3739 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 69.4402 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) 167.5631 -DE/DX = 0.0 ! ! D24 D(7,4,5,6) 149.9218 -DE/DX = 0.0 ! ! D25 D(7,4,5,9) -111.2641 -DE/DX = 0.0 ! ! D26 D(7,4,5,16) -13.1412 -DE/DX = 0.0 ! ! D27 D(3,4,7,12) 0.3504 -DE/DX = 0.0 ! ! D28 D(3,4,7,13) -179.5297 -DE/DX = 0.0 ! ! D29 D(5,4,7,12) -178.8795 -DE/DX = 0.0 ! ! D30 D(5,4,7,13) 1.2403 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 30.4875 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) -158.7991 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -66.9604 -DE/DX = 0.0 ! ! D34 D(9,5,6,17) 103.753 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) -167.0982 -DE/DX = 0.0 ! ! D36 D(16,5,6,17) 3.6152 -DE/DX = 0.0 ! ! D37 D(4,5,9,11) -56.0391 -DE/DX = 0.0 ! ! D38 D(6,5,9,11) 64.1559 -DE/DX = 0.0 ! ! D39 D(16,5,9,11) -173.8458 -DE/DX = 0.0 ! ! D40 D(5,9,11,10) 105.7628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134365 1.311377 1.572856 2 6 0 0.268029 -0.064612 1.457756 3 6 0 -0.731284 -0.834527 0.684911 4 6 0 -1.414930 -0.078846 -0.397995 5 6 0 -0.979073 1.334838 -0.555349 6 6 0 -0.515270 2.037976 0.553968 7 6 0 -2.369155 -0.592483 -1.186141 8 6 0 -0.998951 -2.117393 0.971098 9 8 0 0.753351 0.850887 -1.220262 10 8 0 1.972760 -1.402108 -0.608655 11 16 0 1.627437 -0.029902 -0.429329 12 1 0 -2.731413 -1.607797 -1.098518 13 1 0 -2.854430 -0.036242 -1.975349 14 1 0 -0.500125 -2.666290 1.756186 15 1 0 -1.725978 -2.710926 0.437533 16 1 0 -1.297399 1.857884 -1.459189 17 1 0 -0.514315 3.122339 0.566747 18 1 0 0.630099 1.849890 2.381111 19 1 0 0.848652 -0.626495 2.190033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478447 1.479420 0.000000 4 C 2.866581 2.505267 1.486981 0.000000 5 C 2.401989 2.750694 2.511133 1.487694 0.000000 6 C 1.410002 2.418940 2.883588 2.489288 1.392875 7 C 4.183821 3.771416 2.498408 1.339979 2.458615 8 C 3.661008 2.460891 1.341378 2.490608 3.774696 9 O 2.897707 2.871491 2.945241 2.498393 1.917710 10 O 3.937219 2.994171 3.050790 3.643054 4.025796 11 S 2.834967 2.326002 2.729930 3.042922 2.944875 12 H 4.885745 4.232329 2.789101 2.135779 3.467683 13 H 4.831017 4.640772 3.495996 2.135889 2.722723 14 H 4.032124 2.729074 2.134577 3.488872 4.645601 15 H 4.574795 3.466972 2.138103 2.778975 4.232243 16 H 3.397340 3.828202 3.488084 2.211531 1.091713 17 H 2.170858 3.400385 3.964571 3.462574 2.161079 18 H 1.090424 2.156153 3.454931 3.952922 3.387848 19 H 2.155566 1.090442 2.192000 3.481610 3.837255 6 7 8 9 10 6 C 0.000000 7 C 3.658440 0.000000 8 C 4.204169 2.975985 0.000000 9 O 2.483238 3.440133 4.084520 0.000000 10 O 4.401837 4.454347 3.440686 2.633820 0.000000 11 S 3.135951 4.106337 3.635482 1.471527 1.426309 12 H 4.575332 1.081560 2.746711 4.266559 4.734080 13 H 4.021380 1.080622 4.056542 3.791205 5.199539 14 H 4.855479 4.056012 1.080036 4.775037 3.647711 15 H 4.902187 2.745504 1.079602 4.645628 4.060564 16 H 2.167248 2.688403 4.668853 2.297108 4.695200 17 H 1.084439 4.506989 5.277610 3.155926 5.295067 18 H 2.164647 5.261748 4.514562 3.739396 4.617026 19 H 3.411217 4.664117 2.668748 3.717775 3.114137 11 12 13 14 15 11 S 0.000000 12 H 4.683710 0.000000 13 H 4.741028 1.803815 0.000000 14 H 4.031568 3.774704 5.136560 0.000000 15 H 4.380038 2.141786 3.774829 1.800987 0.000000 16 H 3.630291 3.767947 2.505689 5.607355 4.965406 17 H 3.939021 5.482957 4.681349 5.909585 5.959178 18 H 3.525177 5.946695 5.888818 4.697213 5.489046 19 H 2.797050 4.959272 5.604606 2.483583 3.747642 16 17 18 19 16 H 0.000000 17 H 2.513262 0.000000 18 H 4.296885 2.494139 0.000000 19 H 4.908615 4.306564 2.493343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215853 1.282885 1.585675 2 6 0 0.270377 -0.097270 1.456598 3 6 0 -0.775046 -0.801390 0.682009 4 6 0 -1.420032 0.002660 -0.389722 5 6 0 -0.905199 1.390755 -0.535918 6 6 0 -0.396509 2.055333 0.577487 7 6 0 -2.405928 -0.448023 -1.177399 8 6 0 -1.113864 -2.069731 0.957343 9 8 0 0.793475 0.815668 -1.215176 10 8 0 1.885717 -1.508997 -0.632125 11 16 0 1.619989 -0.121217 -0.437673 12 1 0 -2.824955 -1.441908 -1.097512 13 1 0 -2.862735 0.142722 -1.958482 14 1 0 -0.643131 -2.653875 1.734302 15 1 0 -1.876194 -2.615626 0.422187 16 1 0 -1.197801 1.940003 -1.432884 17 1 0 -0.333755 3.137705 0.600689 18 1 0 0.745526 1.784282 2.396274 19 1 0 0.821767 -0.698507 2.180163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956999 1.1015245 0.9363190 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74857 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60122 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01506 0.02234 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005631 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930466 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877196 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339884 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 4.319929 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358007 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610827 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612395 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830030 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 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 0.843400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838980 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841046 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856818 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833270 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863395 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 C 0.000000 8 C 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.832232 Mulliken charges: 1 1 C -0.005631 2 C -0.345830 3 C 0.069534 4 C -0.021793 5 C 0.122804 6 C -0.339884 7 C -0.319929 8 C -0.358007 9 O -0.610827 10 O -0.612395 11 S 1.169970 12 H 0.161127 13 H 0.156600 14 H 0.161020 15 H 0.158954 16 H 0.143182 17 H 0.166730 18 H 0.136605 19 H 0.167768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130973 2 C -0.178061 3 C 0.069534 4 C -0.021793 5 C 0.265987 6 C -0.173154 7 C -0.002202 8 C -0.038033 9 O -0.610827 10 O -0.612395 11 S 1.169970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6178 Y= 1.0776 Z= 1.4843 Tot= 1.9355 N-N= 3.495532957199D+02 E-N=-6.274402092747D+02 KE=-3.453927806752D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C8H8O2S1|XS3015|28-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.1343646763,1.3113772638,1.57 28563173|C,0.2680286553,-0.0646123947,1.4577564284|C,-0.7312838271,-0. 8345267957,0.6849113644|C,-1.4149297764,-0.0788455996,-0.3979947547|C, -0.9790733997,1.3348378557,-0.5553488894|C,-0.515270432,2.0379763113,0 .5539682777|C,-2.3691545464,-0.5924827392,-1.1861409322|C,-0.998951468 9,-2.1173927039,0.971097983|O,0.753350509,0.8508869692,-1.2202618275|O ,1.9727602223,-1.4021080771,-0.6086552077|S,1.6274367922,-0.0299016204 ,-0.429328786|H,-2.7314125579,-1.6077969731,-1.0985184968|H,-2.8544297 044,-0.0362424696,-1.9753485498|H,-0.5001254191,-2.666289756,1.7561861 495|H,-1.7259780896,-2.7109255472,0.4375332993|H,-1.2973994681,1.85788 38876,-1.4591894409|H,-0.5143145232,3.1223391081,0.566746832|H,0.63009 88262,1.8498895664,2.3811111232|H,0.8486515313,-0.6264952856,2.1900331 103||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9.455e-009|R MSF=7.454e-006|Dipole=-0.2700654,0.4150495,0.5784928|PG=C01 [X(C8H8O2S 1)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:13:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_xs3015.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1343646763,1.3113772638,1.5728563173 C,0,0.2680286553,-0.0646123947,1.4577564284 C,0,-0.7312838271,-0.8345267957,0.6849113644 C,0,-1.4149297764,-0.0788455996,-0.3979947547 C,0,-0.9790733997,1.3348378557,-0.5553488894 C,0,-0.515270432,2.0379763113,0.5539682777 C,0,-2.3691545464,-0.5924827392,-1.1861409322 C,0,-0.9989514689,-2.1173927039,0.971097983 O,0,0.753350509,0.8508869692,-1.2202618275 O,0,1.9727602223,-1.4021080771,-0.6086552077 S,0,1.6274367922,-0.0299016204,-0.429328786 H,0,-2.7314125579,-1.6077969731,-1.0985184968 H,0,-2.8544297044,-0.0362424696,-1.9753485498 H,0,-0.5001254191,-2.666289756,1.7561861495 H,0,-1.7259780896,-2.7109255472,0.4375332993 H,0,-1.2973994681,1.8578838876,-1.4591894409 H,0,-0.5143145232,3.1223391081,0.566746832 H,0,0.6300988262,1.8498895664,2.3811111232 H,0,0.8486515313,-0.6264952856,2.1900331103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,19) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.9177 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7075 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 120.5003 calculate D2E/DX2 analytically ! ! A3 A(6,1,18) 119.3795 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6336 calculate D2E/DX2 analytically ! ! A5 A(1,2,19) 120.4432 calculate D2E/DX2 analytically ! ! A6 A(3,2,19) 116.2519 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2468 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.4027 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 123.344 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1664 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 124.1211 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 120.7084 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5389 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 93.528 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 117.2203 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 95.8959 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 120.9708 calculate D2E/DX2 analytically ! ! A18 A(9,5,16) 95.5816 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9554 calculate D2E/DX2 analytically ! ! A20 A(1,6,17) 120.4217 calculate D2E/DX2 analytically ! ! A21 A(5,6,17) 120.961 calculate D2E/DX2 analytically ! ! A22 A(4,7,12) 123.4154 calculate D2E/DX2 analytically ! ! A23 A(4,7,13) 123.5074 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 113.077 calculate D2E/DX2 analytically ! ! A25 A(3,8,14) 123.2969 calculate D2E/DX2 analytically ! ! A26 A(3,8,15) 123.6917 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(5,9,11) 120.0859 calculate D2E/DX2 analytically ! ! A29 A(9,11,10) 130.699 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -28.1658 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,19) 174.2295 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 159.252 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,19) 1.6474 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2749 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,17) -172.0405 calculate D2E/DX2 analytically ! ! D7 D(18,1,6,5) 171.3908 calculate D2E/DX2 analytically ! ! D8 D(18,1,6,17) 0.6252 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 27.2634 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -151.8367 calculate D2E/DX2 analytically ! ! D11 D(19,2,3,4) -174.2207 calculate D2E/DX2 analytically ! ! D12 D(19,2,3,8) 6.6792 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.7845 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) -178.484 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 179.8651 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 0.5966 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,14) -1.1364 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,15) 179.457 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,14) 179.838 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,15) 0.4314 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -29.3739 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 69.4402 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) 167.5631 calculate D2E/DX2 analytically ! ! D24 D(7,4,5,6) 149.9218 calculate D2E/DX2 analytically ! ! D25 D(7,4,5,9) -111.2641 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,16) -13.1412 calculate D2E/DX2 analytically ! ! D27 D(3,4,7,12) 0.3504 calculate D2E/DX2 analytically ! ! D28 D(3,4,7,13) -179.5297 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,12) -178.8795 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,13) 1.2403 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.4875 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,17) -158.7991 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -66.9604 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,17) 103.753 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) -167.0982 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,17) 3.6152 calculate D2E/DX2 analytically ! ! D37 D(4,5,9,11) -56.0391 calculate D2E/DX2 analytically ! ! D38 D(6,5,9,11) 64.1559 calculate D2E/DX2 analytically ! ! D39 D(16,5,9,11) -173.8458 calculate D2E/DX2 analytically ! ! D40 D(5,9,11,10) 105.7628 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134365 1.311377 1.572856 2 6 0 0.268029 -0.064612 1.457756 3 6 0 -0.731284 -0.834527 0.684911 4 6 0 -1.414930 -0.078846 -0.397995 5 6 0 -0.979073 1.334838 -0.555349 6 6 0 -0.515270 2.037976 0.553968 7 6 0 -2.369155 -0.592483 -1.186141 8 6 0 -0.998951 -2.117393 0.971098 9 8 0 0.753351 0.850887 -1.220262 10 8 0 1.972760 -1.402108 -0.608655 11 16 0 1.627437 -0.029902 -0.429329 12 1 0 -2.731413 -1.607797 -1.098518 13 1 0 -2.854430 -0.036242 -1.975349 14 1 0 -0.500125 -2.666290 1.756186 15 1 0 -1.725978 -2.710926 0.437533 16 1 0 -1.297399 1.857884 -1.459189 17 1 0 -0.514315 3.122339 0.566747 18 1 0 0.630099 1.849890 2.381111 19 1 0 0.848652 -0.626495 2.190033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478447 1.479420 0.000000 4 C 2.866581 2.505267 1.486981 0.000000 5 C 2.401989 2.750694 2.511133 1.487694 0.000000 6 C 1.410002 2.418940 2.883588 2.489288 1.392875 7 C 4.183821 3.771416 2.498408 1.339979 2.458615 8 C 3.661008 2.460891 1.341378 2.490608 3.774696 9 O 2.897707 2.871491 2.945241 2.498393 1.917710 10 O 3.937219 2.994171 3.050790 3.643054 4.025796 11 S 2.834967 2.326002 2.729930 3.042922 2.944875 12 H 4.885745 4.232329 2.789101 2.135779 3.467683 13 H 4.831017 4.640772 3.495996 2.135889 2.722723 14 H 4.032124 2.729074 2.134577 3.488872 4.645601 15 H 4.574795 3.466972 2.138103 2.778975 4.232243 16 H 3.397340 3.828202 3.488084 2.211531 1.091713 17 H 2.170858 3.400385 3.964571 3.462574 2.161079 18 H 1.090424 2.156153 3.454931 3.952922 3.387848 19 H 2.155566 1.090442 2.192000 3.481610 3.837255 6 7 8 9 10 6 C 0.000000 7 C 3.658440 0.000000 8 C 4.204169 2.975985 0.000000 9 O 2.483238 3.440133 4.084520 0.000000 10 O 4.401837 4.454347 3.440686 2.633820 0.000000 11 S 3.135951 4.106337 3.635482 1.471527 1.426309 12 H 4.575332 1.081560 2.746711 4.266559 4.734080 13 H 4.021380 1.080622 4.056542 3.791205 5.199539 14 H 4.855479 4.056012 1.080036 4.775037 3.647711 15 H 4.902187 2.745504 1.079602 4.645628 4.060564 16 H 2.167248 2.688403 4.668853 2.297108 4.695200 17 H 1.084439 4.506989 5.277610 3.155926 5.295067 18 H 2.164647 5.261748 4.514562 3.739396 4.617026 19 H 3.411217 4.664117 2.668748 3.717775 3.114137 11 12 13 14 15 11 S 0.000000 12 H 4.683710 0.000000 13 H 4.741028 1.803815 0.000000 14 H 4.031568 3.774704 5.136560 0.000000 15 H 4.380038 2.141786 3.774829 1.800987 0.000000 16 H 3.630291 3.767947 2.505689 5.607355 4.965406 17 H 3.939021 5.482957 4.681349 5.909585 5.959178 18 H 3.525177 5.946695 5.888818 4.697213 5.489046 19 H 2.797050 4.959272 5.604606 2.483583 3.747642 16 17 18 19 16 H 0.000000 17 H 2.513262 0.000000 18 H 4.296885 2.494139 0.000000 19 H 4.908615 4.306564 2.493343 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215853 1.282885 1.585675 2 6 0 0.270377 -0.097270 1.456598 3 6 0 -0.775046 -0.801390 0.682009 4 6 0 -1.420032 0.002660 -0.389722 5 6 0 -0.905199 1.390755 -0.535918 6 6 0 -0.396509 2.055333 0.577487 7 6 0 -2.405928 -0.448023 -1.177399 8 6 0 -1.113864 -2.069731 0.957343 9 8 0 0.793475 0.815668 -1.215176 10 8 0 1.885717 -1.508997 -0.632125 11 16 0 1.619989 -0.121217 -0.437673 12 1 0 -2.824955 -1.441908 -1.097512 13 1 0 -2.862735 0.142722 -1.958482 14 1 0 -0.643131 -2.653875 1.734302 15 1 0 -1.876194 -2.615626 0.422187 16 1 0 -1.197801 1.940003 -1.432884 17 1 0 -0.333755 3.137705 0.600689 18 1 0 0.745526 1.784282 2.396274 19 1 0 0.821767 -0.698507 2.180163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956999 1.1015245 0.9363190 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5532957199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\extra\exo\extra_exo_TS_xs3015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953542052912E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.99D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.79D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10721 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74857 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60122 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52506 -0.51867 -0.51035 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01506 0.02234 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10158 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005631 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345830 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930466 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021793 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877196 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339884 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 4.319929 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358007 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610827 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612395 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830030 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 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 0.843400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838980 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841046 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856818 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.833270 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863395 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 C 0.000000 8 C 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.832232 Mulliken charges: 1 1 C -0.005631 2 C -0.345830 3 C 0.069534 4 C -0.021793 5 C 0.122804 6 C -0.339884 7 C -0.319929 8 C -0.358007 9 O -0.610827 10 O -0.612395 11 S 1.169970 12 H 0.161127 13 H 0.156600 14 H 0.161020 15 H 0.158954 16 H 0.143182 17 H 0.166730 18 H 0.136605 19 H 0.167768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130973 2 C -0.178062 3 C 0.069534 4 C -0.021793 5 C 0.265987 6 C -0.173154 7 C -0.002202 8 C -0.038033 9 O -0.610827 10 O -0.612395 11 S 1.169970 APT charges: 1 1 C 0.316153 2 C -0.604997 3 C 0.124538 4 C -0.021148 5 C 0.317560 6 C -0.749334 7 C -0.384318 8 C -0.441861 9 O -0.518585 10 O -0.678140 11 S 1.197444 12 H 0.162707 13 H 0.211959 14 H 0.213617 15 H 0.158407 16 H 0.142622 17 H 0.217144 18 H 0.156113 19 H 0.180121 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472266 2 C -0.424875 3 C 0.124538 4 C -0.021148 5 C 0.460182 6 C -0.532190 7 C -0.009652 8 C -0.069837 9 O -0.518585 10 O -0.678140 11 S 1.197444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6178 Y= 1.0776 Z= 1.4843 Tot= 1.9355 N-N= 3.495532957199D+02 E-N=-6.274402092618D+02 KE=-3.453927806227D+01 Exact polarizability: 93.911 -11.265 130.058 19.082 -6.206 92.169 Approx polarizability: 69.818 -17.990 123.244 17.786 -5.492 75.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -482.9295 -1.3228 -0.8222 -0.0758 0.0592 0.4988 Low frequencies --- 1.5639 53.3982 97.6041 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9126425 14.0277793 46.6219633 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -482.9295 53.3982 97.6041 Red. masses -- 9.3157 4.0847 6.4752 Frc consts -- 1.2801 0.0069 0.0363 IR Inten -- 36.8430 0.2389 1.9965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 0.04 -0.01 0.03 -0.07 0.11 0.02 2 6 0.24 -0.05 -0.29 0.05 -0.01 0.01 -0.02 0.11 0.07 3 6 0.01 -0.02 0.00 -0.01 0.01 0.07 0.11 0.02 -0.01 4 6 0.02 -0.04 -0.02 0.07 -0.04 -0.02 0.06 0.00 0.00 5 6 0.45 -0.19 -0.25 -0.02 0.00 0.06 0.02 0.01 -0.03 6 6 0.07 -0.02 0.07 -0.02 -0.01 0.07 -0.05 0.06 -0.03 7 6 -0.02 0.02 0.01 0.25 -0.14 -0.19 0.07 -0.05 0.02 8 6 -0.01 0.00 0.02 -0.15 0.08 0.21 0.32 -0.06 -0.14 9 8 -0.36 0.13 0.14 0.00 0.09 0.02 0.10 0.09 0.08 10 8 -0.04 0.01 -0.01 -0.13 0.00 -0.14 -0.41 -0.12 -0.07 11 16 -0.07 0.02 0.13 -0.02 0.01 -0.04 -0.03 -0.06 0.05 12 1 -0.11 0.06 0.09 0.35 -0.19 -0.28 0.10 -0.06 0.04 13 1 0.03 0.01 -0.03 0.32 -0.17 -0.25 0.04 -0.07 0.01 14 1 0.01 -0.01 0.00 -0.21 0.11 0.28 0.38 -0.05 -0.17 15 1 -0.05 0.01 0.06 -0.21 0.10 0.28 0.45 -0.15 -0.24 16 1 0.31 -0.08 -0.14 -0.06 0.03 0.08 0.03 -0.03 -0.06 17 1 -0.28 -0.01 0.07 -0.07 -0.01 0.10 -0.07 0.07 -0.07 18 1 -0.22 -0.06 0.16 0.07 -0.02 0.01 -0.13 0.16 0.03 19 1 0.11 0.02 -0.13 0.08 -0.02 -0.03 -0.04 0.16 0.13 4 5 6 A A A Frequencies -- 146.7055 181.2342 222.2003 Red. masses -- 6.8158 10.3079 5.5526 Frc consts -- 0.0864 0.1995 0.1615 IR Inten -- 5.2156 0.3179 14.8928 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 2 6 0.06 0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 3 6 0.04 0.04 -0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 4 6 0.01 0.07 0.03 0.01 0.07 0.04 0.08 -0.05 0.04 5 6 -0.04 0.09 0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 6 6 0.08 0.05 0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 7 6 0.20 0.00 -0.17 0.11 0.03 -0.06 0.06 0.00 0.04 8 6 0.14 -0.02 -0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 9 8 -0.25 -0.14 -0.13 -0.14 -0.14 0.12 -0.04 0.02 -0.16 10 8 0.00 -0.03 0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 11 16 -0.14 -0.01 -0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 12 1 0.32 -0.06 -0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 13 1 0.24 0.01 -0.18 0.18 0.00 -0.13 0.17 -0.02 -0.03 14 1 0.21 -0.07 -0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 15 1 0.16 -0.01 -0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 16 1 -0.12 0.16 0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 17 1 0.10 0.04 0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 18 1 0.18 -0.04 0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 19 1 0.07 -0.03 -0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 7 8 9 A A A Frequencies -- 252.8104 296.4772 327.8733 Red. masses -- 4.6273 11.4200 3.0682 Frc consts -- 0.1742 0.5914 0.1943 IR Inten -- 13.9098 40.5922 16.2165 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.01 -0.16 0.13 -0.01 -0.11 0.02 -0.04 -0.03 2 6 -0.02 -0.02 -0.03 -0.03 -0.02 0.01 -0.01 -0.03 -0.04 3 6 -0.10 0.01 0.03 -0.02 -0.02 0.01 -0.02 -0.06 -0.02 4 6 -0.13 0.01 0.05 0.03 -0.01 -0.02 -0.01 -0.05 -0.02 5 6 -0.13 0.00 0.03 0.01 0.00 -0.05 -0.03 -0.03 0.01 6 6 0.18 0.01 -0.12 0.07 0.00 -0.07 0.02 -0.03 -0.03 7 6 0.00 -0.11 -0.05 0.00 -0.15 0.10 -0.04 0.19 -0.12 8 6 0.00 -0.04 -0.10 -0.04 -0.03 -0.06 0.16 -0.06 0.19 9 8 -0.04 -0.03 0.08 0.21 0.50 0.21 0.08 0.03 -0.07 10 8 -0.02 0.07 -0.10 0.20 -0.04 0.21 0.02 0.03 -0.01 11 16 -0.01 0.05 0.17 -0.27 -0.12 -0.13 -0.09 0.00 0.06 12 1 0.11 -0.16 -0.08 0.05 -0.16 0.27 -0.21 0.25 -0.31 13 1 0.02 -0.18 -0.11 -0.11 -0.27 0.07 0.10 0.40 -0.06 14 1 0.07 -0.11 -0.20 -0.10 -0.06 -0.04 0.32 0.15 0.26 15 1 -0.01 -0.02 -0.12 -0.01 -0.01 -0.12 0.20 -0.27 0.37 16 1 -0.21 -0.01 0.05 -0.11 0.00 -0.01 -0.04 -0.03 0.02 17 1 0.38 0.01 -0.24 0.13 0.00 -0.10 0.06 -0.03 -0.04 18 1 0.47 -0.01 -0.30 0.29 0.00 -0.22 0.05 -0.05 -0.04 19 1 -0.10 -0.04 0.03 -0.02 -0.02 0.00 0.00 -0.03 -0.04 10 11 12 A A A Frequencies -- 334.9826 401.4581 427.4980 Red. masses -- 7.2901 2.5837 3.0190 Frc consts -- 0.4820 0.2453 0.3251 IR Inten -- 72.1361 0.0324 2.6867 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.06 -0.08 -0.06 0.12 -0.06 0.00 0.01 2 6 -0.15 0.03 0.06 -0.04 -0.03 -0.05 0.05 0.00 -0.10 3 6 -0.16 0.00 0.11 -0.06 0.07 -0.11 -0.16 0.04 0.16 4 6 -0.15 -0.04 0.07 -0.11 0.08 -0.06 -0.14 0.07 0.18 5 6 0.01 -0.09 0.01 0.02 0.06 0.00 0.05 -0.02 -0.01 6 6 -0.01 0.02 -0.03 0.16 -0.02 0.00 -0.05 0.01 0.03 7 6 -0.03 0.11 -0.16 -0.06 -0.13 -0.02 0.05 -0.02 -0.01 8 6 0.08 -0.08 0.06 0.10 0.07 0.07 0.01 -0.05 -0.04 9 8 -0.16 0.08 0.30 -0.01 0.01 0.02 0.12 0.02 -0.12 10 8 -0.01 -0.08 0.07 0.00 -0.01 0.01 0.02 -0.01 0.00 11 16 0.21 -0.01 -0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 12 1 -0.21 0.19 -0.31 0.15 -0.21 0.11 -0.09 0.05 0.14 13 1 0.26 0.23 -0.25 -0.21 -0.30 -0.05 0.38 -0.19 -0.32 14 1 0.24 -0.02 0.02 0.32 0.24 0.07 0.36 -0.24 -0.39 15 1 0.17 -0.21 0.08 0.07 -0.10 0.30 -0.17 0.05 0.12 16 1 -0.01 -0.11 -0.01 0.07 0.12 0.03 0.16 -0.08 -0.08 17 1 0.00 0.02 -0.12 0.40 -0.03 -0.05 -0.10 0.02 0.05 18 1 0.19 0.06 -0.16 -0.27 -0.14 0.28 -0.11 -0.02 0.06 19 1 -0.15 0.05 0.07 -0.09 -0.11 -0.07 0.17 0.00 -0.19 13 14 15 A A A Frequencies -- 455.3216 490.9720 550.0996 Red. masses -- 2.7451 3.6164 3.3710 Frc consts -- 0.3353 0.5136 0.6010 IR Inten -- 7.1842 3.2490 3.2662 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.00 -0.05 -0.15 0.04 0.17 0.09 2 6 -0.05 0.00 0.08 -0.16 -0.06 -0.09 -0.06 0.14 -0.14 3 6 -0.09 0.13 0.01 -0.12 -0.11 -0.04 -0.06 -0.06 -0.01 4 6 -0.02 0.00 -0.13 0.11 0.12 -0.01 -0.07 -0.10 -0.01 5 6 0.08 -0.04 -0.03 0.07 0.17 -0.01 0.08 -0.10 0.17 6 6 -0.11 -0.10 0.12 -0.06 0.17 0.05 0.06 0.12 0.10 7 6 -0.08 -0.06 -0.03 0.10 -0.01 0.12 -0.07 -0.06 -0.04 8 6 0.07 0.09 -0.01 0.01 -0.14 0.08 -0.05 -0.07 -0.02 9 8 0.02 -0.01 -0.05 -0.03 -0.03 -0.01 0.06 0.02 -0.08 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 11 16 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 12 1 -0.22 0.02 0.24 0.23 -0.06 0.32 0.15 -0.18 -0.31 13 1 0.01 -0.21 -0.20 -0.05 -0.19 0.08 -0.31 0.09 0.21 14 1 0.04 0.21 0.10 0.04 0.09 0.24 -0.34 0.04 0.24 15 1 0.26 -0.07 -0.12 0.18 -0.39 0.10 0.23 -0.20 -0.29 16 1 0.16 0.07 0.01 0.09 0.14 -0.03 0.10 -0.10 0.16 17 1 -0.42 -0.08 0.26 -0.19 0.16 0.26 0.00 0.13 -0.07 18 1 0.42 0.03 -0.17 0.21 -0.17 -0.21 0.08 0.03 0.13 19 1 -0.08 -0.10 0.02 -0.16 -0.03 -0.06 -0.02 0.13 -0.17 16 17 18 A A A Frequencies -- 596.8134 603.7523 720.9651 Red. masses -- 1.1846 1.4057 3.5497 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4561 5.3323 5.5869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.01 0.05 0.03 0.02 -0.02 -0.07 2 6 0.06 -0.02 -0.04 -0.03 0.05 -0.03 -0.02 -0.03 0.07 3 6 -0.02 0.02 0.04 0.04 -0.05 -0.06 0.22 -0.08 -0.20 4 6 0.00 0.01 0.01 0.05 -0.06 -0.07 -0.24 0.09 0.20 5 6 -0.05 0.02 0.00 -0.02 0.00 0.07 0.07 -0.03 0.02 6 6 0.02 -0.02 -0.02 0.04 0.05 0.02 -0.04 0.05 0.02 7 6 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.03 -0.03 8 6 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.03 0.01 9 8 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.20 0.12 0.20 -0.48 0.21 0.43 -0.06 0.00 0.00 13 1 0.24 -0.09 -0.20 0.37 -0.21 -0.38 0.30 -0.16 -0.31 14 1 -0.39 0.17 0.36 0.12 -0.09 -0.13 -0.30 0.17 0.30 15 1 0.43 -0.19 -0.42 -0.21 0.07 0.18 0.03 0.02 -0.03 16 1 -0.08 0.02 0.01 -0.13 0.04 0.13 0.32 -0.15 -0.14 17 1 0.13 -0.02 -0.04 0.03 0.05 -0.02 -0.10 0.05 0.05 18 1 -0.11 -0.02 0.05 -0.01 0.00 0.07 0.06 -0.02 -0.09 19 1 0.15 -0.03 -0.12 -0.08 0.05 0.02 -0.27 0.03 0.31 19 20 21 A A A Frequencies -- 779.3043 823.6139 840.7370 Red. masses -- 1.4035 5.1098 2.8432 Frc consts -- 0.5022 2.0422 1.1841 IR Inten -- 112.3178 0.7732 1.6267 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.14 -0.15 -0.23 0.04 0.03 0.01 2 6 0.00 -0.02 0.00 0.09 -0.17 0.09 0.12 0.01 0.11 3 6 -0.02 0.02 0.01 0.00 0.12 0.12 0.04 -0.10 0.09 4 6 -0.01 0.00 0.02 0.02 -0.14 -0.10 -0.09 0.04 -0.10 5 6 -0.03 0.00 -0.01 0.08 -0.03 0.18 0.01 0.15 -0.07 6 6 0.06 -0.01 -0.02 0.00 0.30 0.04 0.06 0.05 -0.02 7 6 0.00 0.00 0.01 -0.10 -0.08 -0.06 -0.12 -0.01 -0.12 8 6 0.00 0.01 0.00 0.06 0.12 0.00 0.00 -0.15 0.07 9 8 -0.02 0.07 -0.08 0.00 0.01 -0.03 0.03 -0.04 0.03 10 8 0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 11 16 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 0.03 -0.01 -0.05 -0.27 0.00 -0.16 0.01 -0.07 0.04 13 1 0.01 0.02 0.01 -0.07 0.08 0.03 -0.29 -0.25 -0.18 14 1 0.00 0.02 0.01 0.03 -0.04 -0.11 -0.21 -0.39 -0.01 15 1 0.05 -0.02 -0.03 0.07 0.26 -0.17 -0.05 0.04 -0.09 16 1 -0.49 0.12 0.21 0.19 -0.15 0.06 0.17 0.21 -0.08 17 1 -0.44 0.01 0.22 0.25 0.26 0.07 -0.30 0.07 0.31 18 1 -0.35 -0.04 0.23 -0.13 -0.26 -0.14 -0.22 0.12 0.13 19 1 -0.37 0.02 0.33 -0.05 -0.03 0.30 0.28 0.10 0.06 22 23 24 A A A Frequencies -- 856.0994 916.8096 947.1517 Red. masses -- 2.6345 1.4186 1.5576 Frc consts -- 1.1376 0.7025 0.8233 IR Inten -- 6.6423 2.7825 7.9033 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.04 -0.07 -0.02 0.03 -0.02 0.00 -0.04 2 6 -0.03 0.00 -0.05 -0.07 -0.01 0.06 0.03 -0.02 0.05 3 6 -0.03 0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 4 6 0.01 -0.03 0.05 -0.02 -0.01 0.02 0.00 0.04 0.00 5 6 0.02 -0.06 0.04 0.03 0.00 -0.01 0.03 -0.12 0.07 6 6 0.09 0.02 -0.07 0.08 0.04 -0.05 -0.02 0.01 -0.02 7 6 0.03 -0.01 0.03 -0.01 -0.03 0.01 0.01 0.13 -0.06 8 6 0.00 0.05 -0.03 0.01 0.02 -0.01 -0.02 0.00 -0.03 9 8 0.10 -0.14 0.13 -0.02 0.03 -0.02 0.01 -0.01 0.00 10 8 -0.04 0.14 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 11 16 -0.05 0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 12 1 -0.02 0.01 -0.08 -0.09 0.00 -0.12 0.42 -0.06 0.45 13 1 0.09 0.11 0.08 0.09 0.07 0.01 -0.35 -0.39 -0.17 14 1 0.06 0.15 0.02 0.01 0.07 0.02 0.08 0.14 0.03 15 1 0.05 -0.04 0.01 -0.05 0.03 0.06 0.01 -0.14 0.09 16 1 0.06 -0.17 -0.04 -0.26 0.03 0.10 -0.29 -0.09 0.18 17 1 -0.68 0.04 0.28 -0.35 0.05 0.21 -0.06 0.01 -0.19 18 1 -0.38 -0.10 0.27 0.28 -0.01 -0.21 -0.06 0.08 -0.06 19 1 -0.03 -0.06 -0.10 0.56 -0.07 -0.48 0.18 0.02 -0.04 25 26 27 A A A Frequencies -- 949.8964 980.5368 989.4128 Red. masses -- 1.5537 1.5748 1.5623 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4848 2.6523 47.8610 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 0.12 0.00 -0.07 0.05 0.00 -0.05 2 6 0.08 -0.01 0.10 -0.11 0.00 0.03 -0.03 0.00 0.02 3 6 -0.03 -0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 4 6 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.01 0.01 5 6 -0.01 0.03 0.00 -0.04 -0.02 0.03 0.12 0.01 -0.06 6 6 -0.02 0.03 0.00 -0.03 0.00 0.01 -0.10 0.01 0.05 7 6 -0.01 -0.05 0.01 0.02 0.02 0.00 -0.02 -0.04 0.02 8 6 -0.11 -0.03 -0.10 0.04 0.01 0.02 0.01 -0.01 0.00 9 8 -0.01 0.02 -0.01 -0.04 0.04 -0.03 0.04 -0.04 0.02 10 8 0.00 -0.02 0.00 0.01 -0.05 -0.01 -0.01 0.05 0.00 11 16 0.00 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.01 12 1 -0.15 0.02 -0.13 0.03 0.02 0.11 -0.07 -0.02 -0.20 13 1 0.10 0.12 0.06 -0.03 -0.03 0.00 0.11 0.08 0.01 14 1 0.30 0.45 0.08 -0.11 -0.11 0.01 -0.07 -0.02 0.03 15 1 0.05 -0.56 0.33 -0.08 0.21 -0.04 -0.03 0.05 0.00 16 1 0.16 -0.02 -0.09 0.31 -0.15 -0.18 -0.63 0.27 0.35 17 1 0.06 0.03 -0.04 0.05 0.00 -0.08 0.39 -0.01 -0.15 18 1 -0.23 0.15 0.10 -0.53 -0.09 0.40 -0.24 -0.01 0.14 19 1 0.19 0.03 0.02 0.31 -0.12 -0.39 0.16 -0.01 -0.14 28 29 30 A A A Frequencies -- 1028.5613 1039.6077 1138.6153 Red. masses -- 1.3860 1.3606 1.5364 Frc consts -- 0.8639 0.8664 1.1736 IR Inten -- 34.0030 102.9744 7.8925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.11 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.05 0.04 3 6 -0.04 0.02 0.04 -0.01 0.00 0.01 -0.03 0.00 -0.04 4 6 0.02 -0.01 -0.02 -0.04 0.02 0.04 0.01 -0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.12 -0.02 7 6 -0.04 0.02 0.04 0.11 -0.06 -0.11 0.00 0.00 0.00 8 6 0.11 -0.05 -0.11 0.04 -0.02 -0.04 0.01 -0.01 0.02 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.16 -0.08 -0.14 -0.45 0.22 0.42 0.00 0.00 -0.01 13 1 0.14 -0.08 -0.14 -0.44 0.23 0.43 -0.02 -0.03 -0.01 14 1 -0.44 0.22 0.43 -0.16 0.07 0.15 -0.06 -0.09 -0.01 15 1 -0.45 0.19 0.44 -0.15 0.07 0.15 0.00 0.02 -0.02 16 1 0.04 -0.01 -0.02 -0.06 0.01 0.02 -0.33 -0.47 -0.25 17 1 -0.02 0.00 0.01 0.01 0.00 0.01 -0.08 0.12 -0.23 18 1 0.03 0.01 -0.02 0.02 0.00 -0.01 0.11 -0.05 0.10 19 1 -0.06 0.01 0.06 -0.03 0.01 0.03 -0.27 -0.59 -0.16 31 32 33 A A A Frequencies -- 1146.1752 1168.0553 1182.6626 Red. masses -- 1.4810 9.6103 1.0942 Frc consts -- 1.1463 7.7253 0.9017 IR Inten -- 32.0162 181.0117 7.8235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.00 0.03 0.03 0.00 0.00 -0.02 2 6 0.05 -0.04 0.03 0.01 -0.05 0.04 0.01 0.02 0.00 3 6 -0.06 0.00 -0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 4 6 0.00 0.09 -0.04 0.01 0.04 -0.03 0.00 -0.03 0.01 5 6 0.02 -0.04 0.08 -0.09 0.00 0.03 0.02 0.00 0.03 6 6 0.00 -0.02 -0.03 0.03 0.02 0.00 0.01 -0.02 0.00 7 6 0.02 -0.04 0.04 0.01 -0.01 0.02 0.00 0.01 0.00 8 6 0.03 -0.03 0.04 0.00 -0.01 0.03 0.01 0.00 0.01 9 8 0.00 -0.01 0.01 -0.12 0.14 -0.13 -0.01 0.01 -0.01 10 8 0.01 -0.04 -0.01 -0.10 0.49 0.07 0.00 0.02 0.00 11 16 -0.01 0.03 0.00 0.12 -0.32 0.03 0.01 -0.01 0.00 12 1 -0.07 0.02 -0.07 -0.01 0.01 0.00 0.03 0.00 0.03 13 1 0.15 0.16 0.08 0.09 0.07 0.02 0.00 -0.01 0.00 14 1 -0.11 -0.18 -0.02 0.00 -0.10 -0.06 -0.03 -0.05 -0.01 15 1 -0.01 0.08 -0.05 0.03 0.00 -0.03 -0.01 0.04 -0.03 16 1 0.20 0.34 0.24 0.24 0.10 -0.03 -0.07 -0.20 -0.07 17 1 -0.28 0.01 -0.47 -0.31 0.05 -0.52 0.28 -0.05 0.56 18 1 -0.14 0.44 -0.20 0.02 0.03 0.00 -0.21 0.62 -0.26 19 1 -0.07 -0.23 -0.05 0.02 -0.24 -0.15 -0.09 -0.17 -0.09 34 35 36 A A A Frequencies -- 1243.9278 1305.8597 1328.8525 Red. masses -- 1.3949 1.3363 1.2511 Frc consts -- 1.2717 1.3426 1.3017 IR Inten -- 0.6696 15.7659 19.1224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.04 0.02 0.02 0.01 0.03 2 6 -0.03 0.01 -0.02 -0.05 -0.05 -0.05 0.02 -0.03 0.02 3 6 0.08 0.00 0.08 0.03 -0.02 0.04 -0.06 -0.03 -0.05 4 6 -0.01 -0.11 0.06 0.02 -0.04 0.04 -0.02 -0.08 0.02 5 6 -0.01 0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 -0.04 6 6 0.00 0.02 -0.01 0.02 -0.01 0.05 -0.01 0.04 -0.01 7 6 -0.01 0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 8 6 -0.02 0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.03 0.02 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 -0.02 0.08 -0.19 0.07 -0.23 0.32 -0.12 0.40 13 1 -0.11 -0.11 -0.05 -0.24 -0.30 -0.09 0.25 0.34 0.09 14 1 0.08 0.13 0.02 0.24 0.31 0.09 0.25 0.32 0.11 15 1 0.01 -0.08 0.06 -0.06 0.26 -0.19 -0.10 0.41 -0.31 16 1 0.25 0.55 0.21 -0.07 -0.14 -0.10 0.06 0.16 0.04 17 1 0.02 0.02 0.02 -0.19 0.01 -0.40 0.02 0.03 0.02 18 1 -0.02 0.04 -0.02 -0.13 0.39 -0.15 0.02 0.01 0.03 19 1 -0.30 -0.56 -0.27 0.05 0.17 0.06 0.09 0.11 0.08 37 38 39 A A A Frequencies -- 1344.5165 1371.1129 1433.9589 Red. masses -- 1.3758 2.4253 4.2648 Frc consts -- 1.4653 2.6863 5.1668 IR Inten -- 4.7807 26.3676 10.2050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.18 2 6 -0.05 -0.03 -0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 3 6 0.05 0.03 0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 4 6 -0.03 -0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 0.02 0.08 -0.01 0.01 -0.03 0.06 0.12 0.23 0.12 6 6 0.02 0.00 0.05 0.01 -0.04 0.02 0.04 -0.21 0.04 7 6 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 8 6 0.01 0.05 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.29 -0.12 0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 13 1 0.23 0.33 0.07 0.26 0.36 0.07 0.00 0.01 0.00 14 1 -0.23 -0.27 -0.11 0.31 0.36 0.13 0.01 0.01 0.01 15 1 0.10 -0.34 0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 16 1 -0.08 -0.13 -0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 17 1 -0.13 0.02 -0.27 0.00 -0.04 0.03 -0.19 -0.15 -0.34 18 1 -0.09 0.26 -0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 19 1 0.05 0.13 0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 40 41 42 A A A Frequencies -- 1491.2109 1600.3640 1761.1631 Red. masses -- 9.7021 8.6313 9.9169 Frc consts -- 12.7115 13.0246 18.1229 IR Inten -- 233.4048 50.8742 3.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 -0.25 -0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 -0.05 -0.43 -0.05 -0.04 -0.05 -0.03 3 6 -0.02 0.02 -0.07 0.02 -0.01 0.03 0.15 0.63 -0.15 4 6 0.03 0.01 0.01 0.01 -0.03 0.02 0.17 0.01 0.17 5 6 -0.21 -0.11 -0.22 0.16 0.22 0.26 0.01 -0.01 0.01 6 6 0.26 -0.06 0.51 -0.13 -0.21 -0.28 -0.01 0.00 -0.02 7 6 0.02 0.02 0.02 -0.04 -0.02 -0.03 -0.12 -0.05 -0.10 8 6 0.01 -0.01 0.02 0.02 0.06 -0.01 -0.13 -0.49 0.11 9 8 0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.03 -0.03 -0.01 -0.04 0.03 -0.03 -0.08 0.01 13 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.06 0.02 -0.07 14 1 -0.01 -0.05 -0.01 -0.03 0.00 -0.03 0.11 -0.15 0.19 15 1 -0.01 0.07 -0.01 0.05 0.00 0.04 -0.19 -0.14 -0.14 16 1 -0.09 -0.15 -0.24 0.00 -0.16 0.07 0.04 0.02 0.04 17 1 0.07 0.00 -0.07 0.13 -0.15 0.28 0.01 -0.01 0.00 18 1 0.06 0.01 -0.09 0.18 -0.20 0.21 0.00 0.00 -0.03 19 1 0.07 -0.28 -0.12 0.13 -0.02 0.12 0.06 0.12 0.03 43 44 45 A A A Frequencies -- 1767.6594 2723.0479 2728.1393 Red. masses -- 9.8023 1.0945 1.0950 Frc consts -- 18.0457 4.7819 4.8015 IR Inten -- 3.6547 37.0394 40.8760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.39 -0.18 -0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 8 6 0.05 0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 -0.27 0.03 0.31 0.65 -0.02 0.03 0.07 0.00 13 1 -0.11 0.17 -0.20 -0.30 0.32 -0.48 -0.03 0.04 -0.05 14 1 -0.07 0.02 -0.08 -0.03 0.04 -0.05 0.26 -0.40 0.47 15 1 0.07 0.05 0.05 -0.05 -0.04 -0.04 0.50 0.40 0.33 16 1 0.07 0.09 0.03 0.04 -0.08 0.13 0.00 0.00 0.00 17 1 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 0.03 19 1 -0.03 -0.01 -0.03 0.01 -0.01 0.01 -0.06 0.07 -0.08 46 47 48 A A A Frequencies -- 2736.1290 2743.3514 2753.0333 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1989 23.7532 127.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 0.04 -0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 0.03 -0.02 -0.03 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.12 0.00 0.01 0.01 0.00 0.00 0.01 0.00 13 1 0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 0.02 -0.04 0.04 0.00 0.00 0.00 15 1 0.01 0.01 0.01 0.05 0.04 0.03 0.07 0.06 0.05 16 1 0.26 -0.48 0.80 -0.03 0.05 -0.09 -0.01 0.02 -0.03 17 1 0.01 0.14 0.00 0.01 0.10 0.00 -0.01 -0.23 -0.01 18 1 -0.02 -0.02 -0.02 -0.39 -0.37 -0.61 0.25 0.25 0.40 19 1 0.05 -0.06 0.07 0.28 -0.30 0.36 0.41 -0.44 0.53 49 50 51 A A A Frequencies -- 2771.0445 2779.5170 2788.2658 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3573 220.5663 122.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.00 0.01 -0.04 -0.02 -0.04 0.02 0.01 0.02 8 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.05 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.11 0.01 0.23 0.54 -0.04 -0.12 -0.28 0.02 13 1 -0.05 0.07 -0.09 0.28 -0.35 0.47 -0.14 0.18 -0.24 14 1 0.01 -0.01 0.01 0.15 -0.18 0.24 0.28 -0.35 0.47 15 1 -0.02 -0.02 -0.01 -0.22 -0.16 -0.16 -0.42 -0.30 -0.30 16 1 0.04 -0.07 0.11 0.01 -0.02 0.04 -0.01 0.02 -0.03 17 1 -0.05 -0.94 -0.03 -0.01 -0.13 0.00 0.00 0.08 0.00 18 1 -0.10 -0.10 -0.16 -0.01 -0.01 -0.01 0.02 0.02 0.04 19 1 -0.05 0.06 -0.07 0.00 0.00 0.00 0.03 -0.04 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1392.869781638.403181927.48543 X 0.99031 0.11540 0.07720 Y -0.11389 0.99321 -0.02367 Z -0.07940 0.01465 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05286 0.04494 Rotational constants (GHZ): 1.29570 1.10152 0.93632 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.5 (Joules/Mol) 82.36987 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.83 140.43 211.08 260.76 319.70 (Kelvin) 363.74 426.56 471.74 481.96 577.61 615.07 655.11 706.40 791.47 858.68 868.66 1037.31 1121.24 1185.00 1209.63 1231.73 1319.08 1362.74 1366.69 1410.77 1423.54 1479.87 1495.76 1638.21 1649.09 1680.57 1701.59 1789.73 1878.84 1911.92 1934.46 1972.72 2063.14 2145.52 2302.56 2533.92 2543.26 3917.85 3925.18 3936.67 3947.07 3961.00 3986.91 3999.10 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.687 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.437 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115980D-43 -43.935616 -101.165495 Total V=0 0.276594D+17 16.441842 37.858741 Vib (Bot) 0.180452D-57 -57.743638 -132.959640 Vib (Bot) 1 0.387003D+01 0.587714 1.353262 Vib (Bot) 2 0.210362D+01 0.322967 0.743659 Vib (Bot) 3 0.138345D+01 0.140964 0.324581 Vib (Bot) 4 0.110777D+01 0.044448 0.102345 Vib (Bot) 5 0.889380D+00 -0.050913 -0.117231 Vib (Bot) 6 0.770976D+00 -0.112959 -0.260099 Vib (Bot) 7 0.642721D+00 -0.191977 -0.442045 Vib (Bot) 8 0.570617D+00 -0.243655 -0.561037 Vib (Bot) 9 0.556061D+00 -0.254877 -0.586877 Vib (Bot) 10 0.443498D+00 -0.353108 -0.813061 Vib (Bot) 11 0.408372D+00 -0.388944 -0.895576 Vib (Bot) 12 0.374998D+00 -0.425971 -0.980835 Vib (Bot) 13 0.337423D+00 -0.471825 -1.086418 Vib (Bot) 14 0.285253D+00 -0.544770 -1.254379 Vib (Bot) 15 0.251015D+00 -0.600301 -1.382244 Vib (Bot) 16 0.246365D+00 -0.608422 -1.400943 Vib (V=0) 0.430349D+03 2.633821 6.064596 Vib (V=0) 1 0.440219D+01 0.643669 1.482103 Vib (V=0) 2 0.266222D+01 0.425244 0.979161 Vib (V=0) 3 0.197103D+01 0.294694 0.678557 Vib (V=0) 4 0.171538D+01 0.234360 0.539633 Vib (V=0) 5 0.152029D+01 0.181927 0.418903 Vib (V=0) 6 0.141891D+01 0.151956 0.349892 Vib (V=0) 7 0.131430D+01 0.118696 0.273307 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124780D+01 0.096145 0.221382 Vib (V=0) 10 0.116835D+01 0.067573 0.155592 Vib (V=0) 11 0.114558D+01 0.059024 0.135907 Vib (V=0) 12 0.112500D+01 0.051152 0.117782 Vib (V=0) 13 0.110320D+01 0.042656 0.098218 Vib (V=0) 14 0.107565D+01 0.031670 0.072922 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105740D+01 0.024240 0.055814 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750771D+06 5.875508 13.528856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000715 0.000012668 -0.000003352 2 6 0.000002156 -0.000020197 -0.000011527 3 6 -0.000004677 0.000004181 0.000005841 4 6 -0.000000469 -0.000004888 0.000002051 5 6 -0.000000720 -0.000010956 -0.000014825 6 6 0.000020216 0.000007961 0.000005653 7 6 0.000001811 -0.000000944 -0.000001344 8 6 0.000000526 -0.000000413 -0.000000259 9 8 -0.000011906 0.000025511 0.000005968 10 8 -0.000008467 0.000002484 0.000007689 11 16 0.000016076 -0.000013126 0.000000035 12 1 0.000000244 -0.000000172 -0.000000385 13 1 -0.000000117 0.000000097 0.000000088 14 1 -0.000000407 0.000000027 0.000000255 15 1 0.000000189 -0.000000192 -0.000000199 16 1 -0.000008886 -0.000002684 -0.000000028 17 1 -0.000002281 0.000000381 0.000001265 18 1 -0.000001653 -0.000000301 0.000001198 19 1 -0.000000920 0.000000562 0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025511 RMS 0.000007456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020988 RMS 0.000005700 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07499 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02976 0.04214 0.04429 0.04713 Eigenvalues --- 0.05443 0.07218 0.07902 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22373 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27044 0.27598 0.27924 0.28068 Eigenvalues --- 0.28528 0.36632 0.37091 0.39169 0.44803 Eigenvalues --- 0.50192 0.53858 0.62496 0.75610 0.76646 Eigenvalues --- 0.81672 Eigenvectors required to have negative eigenvalues: R11 R18 D9 D1 R2 1 0.76460 -0.23257 -0.18910 0.18344 0.16939 D3 R10 R1 D31 D10 1 0.16460 -0.16228 -0.15560 -0.15016 -0.14110 Angle between quadratic step and forces= 75.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059604 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00002 0.00000 0.00000 0.00000 2.62153 R2 2.66452 0.00000 0.00000 0.00002 0.00002 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79570 -0.00001 0.00000 -0.00002 -0.00002 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80999 0.00000 0.00000 -0.00001 -0.00001 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81133 0.00001 0.00000 -0.00001 -0.00001 2.81132 R9 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R10 2.63215 0.00001 0.00000 -0.00001 -0.00001 2.63214 R11 3.62395 -0.00001 0.00000 0.00030 0.00030 3.62425 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78078 0.00002 0.00000 0.00001 0.00001 2.78079 R19 2.69533 -0.00001 0.00000 0.00001 0.00001 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08357 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08800 0.00000 0.00000 -0.00002 -0.00002 2.08798 A5 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A6 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A8 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A9 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A10 2.01003 0.00000 0.00000 0.00004 0.00004 2.01007 A11 2.16632 0.00000 0.00000 -0.00002 -0.00002 2.16630 A12 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A13 2.08635 0.00000 0.00000 0.00012 0.00012 2.08647 A14 1.63237 0.00001 0.00000 -0.00002 -0.00002 1.63235 A15 2.04588 -0.00001 0.00000 -0.00009 -0.00009 2.04579 A16 1.67370 -0.00002 0.00000 -0.00030 -0.00030 1.67340 A17 2.11134 0.00000 0.00000 0.00001 0.00001 2.11134 A18 1.66821 0.00001 0.00000 0.00019 0.00019 1.66841 A19 2.05871 -0.00001 0.00000 0.00001 0.00001 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.09590 -0.00002 0.00000 -0.00007 -0.00007 2.09583 A29 2.28113 0.00000 0.00000 -0.00005 -0.00005 2.28108 D1 -0.49159 0.00000 0.00000 0.00003 0.00003 -0.49156 D2 3.04088 0.00000 0.00000 0.00007 0.00007 3.04095 D3 2.77947 0.00000 0.00000 -0.00003 -0.00003 2.77944 D4 0.02875 0.00000 0.00000 0.00001 0.00001 0.02877 D5 -0.02225 0.00000 0.00000 -0.00008 -0.00008 -0.02233 D6 -3.00267 0.00000 0.00000 -0.00017 -0.00017 -3.00284 D7 2.99133 0.00000 0.00000 -0.00002 -0.00002 2.99131 D8 0.01091 0.00000 0.00000 -0.00011 -0.00011 0.01080 D9 0.47584 0.00000 0.00000 0.00042 0.00042 0.47625 D10 -2.65005 0.00000 0.00000 0.00042 0.00042 -2.64963 D11 -3.04073 0.00000 0.00000 0.00037 0.00037 -3.04035 D12 0.11657 0.00000 0.00000 0.00038 0.00038 0.11695 D13 0.01369 -0.00001 0.00000 -0.00075 -0.00075 0.01294 D14 -3.11513 -0.00001 0.00000 -0.00089 -0.00089 -3.11602 D15 3.13924 0.00000 0.00000 -0.00076 -0.00076 3.13848 D16 0.01041 0.00000 0.00000 -0.00089 -0.00089 0.00952 D17 -0.01983 0.00000 0.00000 -0.00002 -0.00002 -0.01985 D18 3.13212 0.00000 0.00000 -0.00004 -0.00004 3.13208 D19 3.13877 0.00000 0.00000 -0.00001 -0.00001 3.13875 D20 0.00753 0.00000 0.00000 -0.00003 -0.00003 0.00750 D21 -0.51267 0.00000 0.00000 0.00072 0.00072 -0.51195 D22 1.21196 -0.00001 0.00000 0.00038 0.00038 1.21234 D23 2.92453 0.00000 0.00000 0.00058 0.00058 2.92510 D24 2.61663 0.00000 0.00000 0.00085 0.00085 2.61748 D25 -1.94193 -0.00001 0.00000 0.00051 0.00051 -1.94142 D26 -0.22936 0.00000 0.00000 0.00071 0.00071 -0.22865 D27 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D28 -3.13338 0.00000 0.00000 0.00002 0.00002 -3.13336 D29 -3.12204 0.00000 0.00000 -0.00014 -0.00014 -3.12218 D30 0.02165 0.00000 0.00000 -0.00012 -0.00012 0.02153 D31 0.53211 0.00000 0.00000 -0.00029 -0.00029 0.53181 D32 -2.77157 0.00000 0.00000 -0.00021 -0.00021 -2.77177 D33 -1.16868 0.00000 0.00000 -0.00012 -0.00012 -1.16880 D34 1.81083 0.00000 0.00000 -0.00003 -0.00003 1.81080 D35 -2.91641 0.00000 0.00000 -0.00016 -0.00016 -2.91657 D36 0.06310 0.00000 0.00000 -0.00007 -0.00007 0.06303 D37 -0.97807 0.00000 0.00000 0.00056 0.00056 -0.97750 D38 1.11973 0.00000 0.00000 0.00064 0.00064 1.12037 D39 -3.03418 0.00000 0.00000 0.00063 0.00063 -3.03355 D40 1.84591 -0.00002 0.00000 -0.00096 -0.00096 1.84495 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:14:03 2018.