Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6868. 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 29-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.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 0.13275 -1.31141 1.57834 C -1.02819 -1.34953 -0.53172 C -0.5181 -2.0439 0.54151 H 0.65398 -1.86437 2.3602 H -0.46859 -3.12786 0.54207 H -1.34827 -1.86402 -1.43928 O 0.76178 -0.80938 -1.24183 S 1.62761 0.03963 -0.44473 O 2.0388 1.39369 -0.57667 C 0.22205 0.05629 1.49988 H 0.80311 0.62267 2.22892 C -1.43146 0.07242 -0.38821 C -2.37267 0.59827 -1.18516 H -2.71686 1.62022 -1.10886 H -2.86436 0.04387 -1.97153 C -0.74294 0.83 0.69025 C -0.98353 2.12449 0.94938 H -0.48318 2.67649 1.73151 H -1.68964 2.72469 0.39491 Add virtual bond connecting atoms O7 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4266 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3729 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3763 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(2,7) 2.0 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.485 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0851 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4512 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.4213 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.4783 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3407 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.487 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.081 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3419 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0802 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 118.6131 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.9774 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 121.0071 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 121.2911 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 94.6705 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.5572 calculate D2E/DX2 analytically ! ! A7 A(6,2,7) 95.426 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 116.8833 calculate D2E/DX2 analytically ! ! A9 A(7,2,12) 91.0744 calculate D2E/DX2 analytically ! ! A10 A(1,3,2) 118.4764 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 119.4541 calculate D2E/DX2 analytically ! ! A12 A(2,3,5) 121.4201 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 119.7999 calculate D2E/DX2 analytically ! ! A14 A(7,8,9) 132.7676 calculate D2E/DX2 analytically ! ! A15 A(1,10,11) 120.9118 calculate D2E/DX2 analytically ! ! A16 A(1,10,16) 120.6814 calculate D2E/DX2 analytically ! ! A17 A(11,10,16) 116.2315 calculate D2E/DX2 analytically ! ! A18 A(2,12,13) 120.5821 calculate D2E/DX2 analytically ! ! A19 A(2,12,16) 115.6075 calculate D2E/DX2 analytically ! ! A20 A(13,12,16) 123.8036 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 123.5273 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 123.4233 calculate D2E/DX2 analytically ! ! A23 A(14,13,15) 113.0493 calculate D2E/DX2 analytically ! ! A24 A(10,16,12) 115.6466 calculate D2E/DX2 analytically ! ! A25 A(10,16,17) 121.0754 calculate D2E/DX2 analytically ! ! A26 A(12,16,17) 123.2651 calculate D2E/DX2 analytically ! ! A27 A(16,17,18) 123.349 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 123.6563 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.993 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -171.8796 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,5) -0.9827 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,2) 0.9142 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 171.8111 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,11) -173.6813 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,16) 23.7099 calculate D2E/DX2 analytically ! ! D7 D(4,1,10,11) -1.0631 calculate D2E/DX2 analytically ! ! D8 D(4,1,10,16) -163.6719 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,1) 167.2768 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) -3.433 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,1) 68.0305 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,5) -102.6793 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,1) -25.9881 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,5) 163.3021 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -62.8429 calculate D2E/DX2 analytically ! ! D16 D(6,2,7,8) 175.0691 calculate D2E/DX2 analytically ! ! D17 D(12,2,7,8) 57.9351 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,13) -153.4114 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,16) 25.6746 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 13.8893 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,16) -167.0248 calculate D2E/DX2 analytically ! ! D22 D(7,2,12,13) 110.5242 calculate D2E/DX2 analytically ! ! D23 D(7,2,12,16) -70.3898 calculate D2E/DX2 analytically ! ! D24 D(2,7,8,9) -109.4138 calculate D2E/DX2 analytically ! ! D25 D(1,10,16,12) -22.3423 calculate D2E/DX2 analytically ! ! D26 D(1,10,16,17) 156.3937 calculate D2E/DX2 analytically ! ! D27 D(11,10,16,12) 174.2692 calculate D2E/DX2 analytically ! ! D28 D(11,10,16,17) -6.9949 calculate D2E/DX2 analytically ! ! D29 D(2,12,13,14) 178.6841 calculate D2E/DX2 analytically ! ! D30 D(2,12,13,15) -1.4212 calculate D2E/DX2 analytically ! ! D31 D(16,12,13,14) -0.3239 calculate D2E/DX2 analytically ! ! D32 D(16,12,13,15) 179.5708 calculate D2E/DX2 analytically ! ! D33 D(2,12,16,10) -1.6855 calculate D2E/DX2 analytically ! ! D34 D(2,12,16,17) 179.6093 calculate D2E/DX2 analytically ! ! D35 D(13,12,16,10) 177.3675 calculate D2E/DX2 analytically ! ! D36 D(13,12,16,17) -1.3377 calculate D2E/DX2 analytically ! ! D37 D(10,16,17,18) 1.4525 calculate D2E/DX2 analytically ! ! D38 D(10,16,17,19) -179.0545 calculate D2E/DX2 analytically ! ! D39 D(12,16,17,18) -179.9103 calculate D2E/DX2 analytically ! ! D40 D(12,16,17,19) -0.4173 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 0.132749 -1.311413 1.578344 2 6 0 -1.028189 -1.349528 -0.531723 3 6 0 -0.518100 -2.043897 0.541510 4 1 0 0.653979 -1.864366 2.360204 5 1 0 -0.468586 -3.127857 0.542065 6 1 0 -1.348273 -1.864017 -1.439283 7 8 0 0.761780 -0.809380 -1.241830 8 16 0 1.627606 0.039629 -0.444727 9 8 0 2.038802 1.393688 -0.576667 10 6 0 0.222046 0.056290 1.499881 11 1 0 0.803110 0.622671 2.228922 12 6 0 -1.431459 0.072415 -0.388214 13 6 0 -2.372670 0.598267 -1.185155 14 1 0 -2.716858 1.620216 -1.108855 15 1 0 -2.864357 0.043874 -1.971525 16 6 0 -0.742937 0.830004 0.690253 17 6 0 -0.983530 2.124491 0.949382 18 1 0 -0.483176 2.676489 1.731510 19 1 0 -1.689642 2.724691 0.394905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.408654 0.000000 3 C 1.426591 1.376288 0.000000 4 H 1.090295 3.384965 2.171094 0.000000 5 H 2.175993 2.151425 1.085090 2.482376 0.000000 6 H 3.406592 1.091246 2.155246 4.294778 2.509359 7 O 2.932763 2.000000 2.518417 3.754899 3.173550 8 S 2.855298 2.998428 3.149254 3.527150 3.924379 9 O 3.949010 4.115056 4.427760 4.599768 5.289889 10 C 1.372859 2.768904 2.424268 2.148404 3.396053 11 H 2.147863 3.855436 3.421044 2.494961 4.304551 12 C 2.868637 1.484973 2.485435 3.956510 3.469047 13 C 4.190576 2.455302 3.660851 5.272071 4.526900 14 H 4.892417 3.464688 4.580826 5.961478 5.506765 15 H 4.839527 2.717740 4.022320 5.897791 4.702949 16 C 2.478144 2.514946 2.886517 3.464064 3.970125 17 C 3.667030 3.776834 4.214077 4.536831 5.293225 18 H 4.038092 4.650599 4.868199 4.723107 5.924983 19 H 4.583860 4.230298 4.912579 5.514926 5.980381 6 7 8 9 10 6 H 0.000000 7 O 2.367186 0.000000 8 S 3.669995 1.451153 0.000000 9 O 4.777973 2.631869 1.421255 0.000000 10 C 3.846058 2.925351 2.399453 3.066152 0.000000 11 H 4.926235 3.754810 2.857994 3.161128 1.090836 12 C 2.204866 2.513269 3.059763 3.718062 2.509829 13 C 2.678957 3.436489 4.106400 4.523719 3.773024 14 H 3.757937 4.245179 4.670513 4.790704 4.229483 15 H 2.494362 3.795967 4.744351 5.273386 4.645072 16 C 3.486991 2.946981 2.744512 3.108198 1.478284 17 C 4.663363 4.056491 3.620528 3.463725 2.456403 18 H 5.605222 4.747836 4.018014 3.651525 2.723313 19 H 4.953486 4.601959 4.349560 4.076373 3.463508 11 12 13 14 15 11 H 0.000000 12 C 3.485037 0.000000 13 C 4.662842 1.340714 0.000000 14 H 4.952376 2.137115 1.081049 0.000000 15 H 5.606164 2.135623 1.080502 1.803000 0.000000 16 C 2.191062 1.486975 2.495373 2.785245 3.493349 17 C 2.661723 2.490144 2.969060 2.737710 4.049466 18 H 2.473887 3.489079 4.049213 3.764667 5.129635 19 H 3.741112 2.777499 2.735835 2.129867 3.763871 16 17 18 19 16 C 0.000000 17 C 1.341913 0.000000 18 H 2.135696 1.080176 0.000000 19 H 2.138532 1.079944 1.801221 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 0.132748 -1.311413 1.578344 2 6 0 -1.028191 -1.349527 -0.531723 3 6 0 -0.518102 -2.043896 0.541510 4 1 0 0.653977 -1.864367 2.360204 5 1 0 -0.468589 -3.127857 0.542065 6 1 0 -1.348275 -1.864016 -1.439283 7 8 0 0.761779 -0.809381 -1.241830 8 16 0 1.627606 0.039627 -0.444727 9 8 0 2.038803 1.393686 -0.576667 10 6 0 0.222046 0.056290 1.499881 11 1 0 0.803111 0.622670 2.228922 12 6 0 -1.431459 0.072416 -0.388214 13 6 0 -2.372669 0.598269 -1.185155 14 1 0 -2.716856 1.620219 -1.108855 15 1 0 -2.864357 0.043877 -1.971525 16 6 0 -0.742936 0.830005 0.690253 17 6 0 -0.983528 2.124492 0.949382 18 1 0 -0.483173 2.676489 1.731510 19 1 0 -1.689639 2.724693 0.394905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937814 1.0835485 0.9260851 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 348.6731828587 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) = 0.825819547293E-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=1.42D-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=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.80D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.35D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.39D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.95D-09 Max=4.32D-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 -- -1.17227 -1.10824 -1.07893 -1.01404 -0.99033 Alpha occ. eigenvalues -- -0.90035 -0.84492 -0.77029 -0.74380 -0.71714 Alpha occ. eigenvalues -- -0.63219 -0.60628 -0.59841 -0.58317 -0.54455 Alpha occ. eigenvalues -- -0.53887 -0.52590 -0.52166 -0.50946 -0.48981 Alpha occ. eigenvalues -- -0.47348 -0.45280 -0.44177 -0.43358 -0.42681 Alpha occ. eigenvalues -- -0.40169 -0.37250 -0.34751 -0.31075 Alpha virt. eigenvalues -- -0.03037 -0.01354 0.02234 0.02984 0.04392 Alpha virt. eigenvalues -- 0.08688 0.10552 0.13661 0.13892 0.15280 Alpha virt. eigenvalues -- 0.16621 0.17840 0.19095 0.19713 0.20815 Alpha virt. eigenvalues -- 0.21251 0.21357 0.21599 0.22004 0.22406 Alpha virt. eigenvalues -- 0.22731 0.22810 0.23825 0.28587 0.29532 Alpha virt. eigenvalues -- 0.30011 0.30809 0.33655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.927654 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.309876 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861929 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.836745 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854784 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.605382 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.837061 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.603385 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.309909 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.834540 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.002558 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.330151 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840029 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842730 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.943435 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.351762 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839557 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840687 Mulliken charges: 1 1 C -0.027825 2 C 0.072346 3 C -0.309876 4 H 0.138071 5 H 0.163255 6 H 0.145216 7 O -0.605382 8 S 1.162939 9 O -0.603385 10 C -0.309909 11 H 0.165460 12 C -0.002558 13 C -0.330151 14 H 0.159971 15 H 0.157270 16 C 0.056565 17 C -0.351762 18 H 0.160443 19 H 0.159313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110246 2 C 0.217561 3 C -0.146621 7 O -0.605382 8 S 1.162939 9 O -0.603385 10 C -0.144448 12 C -0.002558 13 C -0.012911 16 C 0.056565 17 C -0.032007 APT charges: 1 1 C -0.027825 2 C 0.072346 3 C -0.309876 4 H 0.138071 5 H 0.163255 6 H 0.145216 7 O -0.605382 8 S 1.162939 9 O -0.603385 10 C -0.309909 11 H 0.165460 12 C -0.002558 13 C -0.330151 14 H 0.159971 15 H 0.157270 16 C 0.056565 17 C -0.351762 18 H 0.160443 19 H 0.159313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110246 2 C 0.217561 3 C -0.146621 7 O -0.605382 8 S 1.162939 9 O -0.603385 10 C -0.144448 12 C -0.002558 13 C -0.012911 16 C 0.056565 17 C -0.032007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5350 Y= -0.9046 Z= 1.4646 Tot= 1.8026 N-N= 3.486731828587D+02 E-N=-6.256819178417D+02 KE=-3.454489921637D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.432 17.629 121.779 22.968 5.066 71.392 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 -0.000016141 -0.000003712 -0.000006204 2 6 -0.008514760 -0.002581799 0.003388757 3 6 0.000003354 0.000001400 0.000012141 4 1 0.000004868 0.000005618 0.000006761 5 1 -0.000001792 -0.000009219 -0.000007476 6 1 -0.000001816 0.000006716 -0.000002857 7 8 0.008514355 0.002584269 -0.003416122 8 16 0.003113325 -0.000071045 -0.004257383 9 8 -0.000007796 0.000019579 -0.000013364 10 6 -0.003100005 0.000059669 0.004301953 11 1 -0.000000147 -0.000009323 -0.000007151 12 6 0.000009584 -0.000000297 -0.000008399 13 6 -0.000010734 0.000001124 0.000009751 14 1 0.000005721 -0.000000287 -0.000004277 15 1 0.000002269 -0.000001742 -0.000002663 16 6 -0.000000947 -0.000001385 0.000003413 17 6 0.000002900 -0.000000906 0.000005433 18 1 -0.000000996 0.000000414 -0.000002909 19 1 -0.000001240 0.000000925 0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.008514760 RMS 0.002040978 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014360147 RMS 0.002599581 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 --- -0.02715 0.00181 0.00762 0.01053 0.01185 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02084 Eigenvalues --- 0.02368 0.02874 0.03637 0.04102 0.04442 Eigenvalues --- 0.04555 0.06641 0.07822 0.08051 0.08538 Eigenvalues --- 0.08596 0.10174 0.10458 0.10681 0.10802 Eigenvalues --- 0.10925 0.13750 0.14554 0.14869 0.15700 Eigenvalues --- 0.17945 0.19216 0.26017 0.26381 0.26847 Eigenvalues --- 0.26902 0.27271 0.27932 0.27996 0.28055 Eigenvalues --- 0.30322 0.36903 0.37417 0.39236 0.45763 Eigenvalues --- 0.50321 0.57414 0.60981 0.72728 0.75622 Eigenvalues --- 0.77263 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D13 D8 1 -0.76797 -0.21626 0.21144 -0.19726 0.18299 D19 D26 D14 R9 D18 1 0.17651 -0.17623 -0.16218 0.14421 0.14316 RFO step: Lambda0=4.580551785D-03 Lambda=-1.49354423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04788461 RMS(Int)= 0.00386959 Iteration 2 RMS(Cart)= 0.00524821 RMS(Int)= 0.00066533 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00066530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69587 0.00073 0.00000 -0.03562 -0.03558 2.66029 R2 2.06036 0.00000 0.00000 0.00052 0.00052 2.06088 R3 2.59433 -0.00010 0.00000 0.02894 0.02898 2.62331 R4 2.60081 0.00086 0.00000 0.03520 0.03520 2.63601 R5 2.06216 0.00000 0.00000 0.00050 0.00050 2.06266 R6 3.77945 0.01381 0.00000 -0.22937 -0.22937 3.55008 R7 2.80619 0.00053 0.00000 0.00779 0.00779 2.81398 R8 2.05052 0.00001 0.00000 -0.00166 -0.00166 2.04886 R9 2.74228 -0.00052 0.00000 0.04128 0.04128 2.78356 R10 2.68578 0.00002 0.00000 0.01028 0.01028 2.69606 R11 2.06138 -0.00001 0.00000 -0.00121 -0.00121 2.06017 R12 2.79355 0.00039 0.00000 0.00204 0.00201 2.79556 R13 2.53358 0.00000 0.00000 -0.00181 -0.00181 2.53177 R14 2.80998 0.00099 0.00000 -0.00003 -0.00007 2.80990 R15 2.04289 0.00000 0.00000 0.00117 0.00117 2.04406 R16 2.04185 0.00000 0.00000 0.00023 0.00023 2.04208 R17 2.53585 0.00000 0.00000 -0.00123 -0.00123 2.53462 R18 2.04124 0.00000 0.00000 -0.00038 -0.00038 2.04086 R19 2.04080 0.00000 0.00000 -0.00086 -0.00086 2.03994 A1 2.07019 -0.00010 0.00000 0.01470 0.01538 2.08557 A2 2.09400 0.00024 0.00000 -0.00533 -0.00674 2.08727 A3 2.11197 -0.00003 0.00000 -0.01032 -0.00964 2.10233 A4 2.11693 0.00060 0.00000 -0.00384 -0.00464 2.11229 A5 1.65231 0.00376 0.00000 0.03071 0.03154 1.68386 A6 2.10412 -0.00200 0.00000 -0.02486 -0.02780 2.07632 A7 1.66550 -0.00515 0.00000 0.00104 0.00069 1.66619 A8 2.04000 0.00099 0.00000 0.00827 0.00710 2.04710 A9 1.58955 0.00307 0.00000 0.05918 0.05985 1.64939 A10 2.06780 0.00134 0.00000 -0.01135 -0.01282 2.05498 A11 2.08487 -0.00028 0.00000 0.01939 0.02005 2.10491 A12 2.11918 -0.00086 0.00000 -0.01004 -0.00933 2.10985 A13 2.09090 0.01436 0.00000 0.01806 0.01806 2.10896 A14 2.31723 -0.00005 0.00000 -0.03940 -0.03940 2.27784 A15 2.11031 0.00044 0.00000 -0.00781 -0.00894 2.10137 A16 2.10629 -0.00069 0.00000 -0.02152 -0.02455 2.08173 A17 2.02862 0.00038 0.00000 0.00126 -0.00004 2.02858 A18 2.10455 -0.00037 0.00000 0.00206 0.00274 2.10729 A19 2.01773 0.00080 0.00000 -0.00898 -0.01032 2.00741 A20 2.16078 -0.00044 0.00000 0.00697 0.00763 2.16841 A21 2.15596 0.00000 0.00000 -0.00245 -0.00245 2.15351 A22 2.15414 0.00000 0.00000 0.00190 0.00190 2.15604 A23 1.97308 0.00000 0.00000 0.00056 0.00056 1.97364 A24 2.01841 0.00050 0.00000 -0.00911 -0.01050 2.00791 A25 2.11316 -0.00027 0.00000 0.00735 0.00804 2.12121 A26 2.15138 -0.00025 0.00000 0.00187 0.00255 2.15394 A27 2.15285 0.00000 0.00000 -0.00116 -0.00116 2.15169 A28 2.15821 0.00000 0.00000 0.00069 0.00069 2.15890 A29 1.97210 0.00000 0.00000 0.00047 0.00047 1.97257 D1 -2.99986 -0.00035 0.00000 0.02329 0.02337 -2.97650 D2 -0.01715 0.00098 0.00000 0.00843 0.00833 -0.00883 D3 0.01596 0.00071 0.00000 0.01412 0.01407 0.03003 D4 2.99867 0.00204 0.00000 -0.00075 -0.00097 2.99770 D5 -3.03131 -0.00046 0.00000 -0.00680 -0.00651 -3.03782 D6 0.41382 -0.00107 0.00000 0.10236 0.10195 0.51577 D7 -0.01855 0.00062 0.00000 -0.01435 -0.01406 -0.03261 D8 -2.85661 0.00001 0.00000 0.09480 0.09440 -2.76222 D9 2.91953 0.00183 0.00000 -0.00999 -0.01028 2.90925 D10 -0.05992 0.00041 0.00000 0.00239 0.00201 -0.05790 D11 1.18736 0.00546 0.00000 -0.02983 -0.03005 1.15731 D12 -1.79209 0.00403 0.00000 -0.01745 -0.01775 -1.80985 D13 -0.45358 -0.00013 0.00000 -0.11423 -0.11368 -0.56726 D14 2.85016 -0.00156 0.00000 -0.10184 -0.10139 2.74877 D15 -1.09682 0.00023 0.00000 -0.04085 -0.04113 -1.13795 D16 3.05553 -0.00019 0.00000 -0.04212 -0.04201 3.01352 D17 1.01116 -0.00119 0.00000 -0.05740 -0.05722 0.95394 D18 -2.67753 0.00118 0.00000 0.09262 0.09209 -2.58544 D19 0.44811 0.00019 0.00000 0.09620 0.09552 0.54363 D20 0.24241 -0.00073 0.00000 -0.00849 -0.00877 0.23364 D21 -2.91513 -0.00171 0.00000 -0.00491 -0.00534 -2.92047 D22 1.92901 -0.00486 0.00000 0.02365 0.02412 1.95314 D23 -1.22853 -0.00585 0.00000 0.02723 0.02755 -1.20098 D24 -1.90963 0.00001 0.00000 0.09330 0.09330 -1.81634 D25 -0.38995 0.00121 0.00000 -0.11246 -0.11206 -0.50201 D26 2.72958 0.00026 0.00000 -0.10702 -0.10676 2.62282 D27 3.04157 0.00060 0.00000 -0.00691 -0.00675 3.03482 D28 -0.12208 -0.00034 0.00000 -0.00147 -0.00146 -0.12354 D29 3.11863 -0.00052 0.00000 0.00234 0.00227 3.12090 D30 -0.02480 -0.00053 0.00000 0.00310 0.00303 -0.02178 D31 -0.00565 0.00054 0.00000 -0.00138 -0.00131 -0.00697 D32 3.13410 0.00053 0.00000 -0.00063 -0.00055 3.13355 D33 -0.02942 -0.00103 0.00000 0.01471 0.01467 -0.01474 D34 3.13477 -0.00006 0.00000 0.00906 0.00920 -3.13922 D35 3.09565 -0.00205 0.00000 0.01835 0.01818 3.11382 D36 -0.02335 -0.00108 0.00000 0.01271 0.01270 -0.01065 D37 0.02535 0.00051 0.00000 -0.00495 -0.00488 0.02047 D38 -3.12509 0.00051 0.00000 -0.00621 -0.00614 -3.13123 D39 -3.14003 -0.00050 0.00000 0.00078 0.00071 -3.13932 D40 -0.00728 -0.00050 0.00000 -0.00048 -0.00055 -0.00784 Item Value Threshold Converged? Maximum Force 0.014360 0.000450 NO RMS Force 0.002600 0.000300 NO Maximum Displacement 0.154295 0.001800 NO RMS Displacement 0.049571 0.001200 NO Predicted change in Energy= 1.853516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120433 -1.309121 1.574666 2 6 0 -0.962017 -1.325688 -0.566309 3 6 0 -0.530421 -2.031603 0.556722 4 1 0 0.605660 -1.847845 2.389330 5 1 0 -0.545624 -3.115592 0.572480 6 1 0 -1.273852 -1.847192 -1.473057 7 8 0 0.746856 -0.870673 -1.200292 8 16 0 1.625649 0.023474 -0.427024 9 8 0 1.957152 1.396734 -0.626316 10 6 0 0.277043 0.064359 1.447735 11 1 0 0.862014 0.622804 2.178813 12 6 0 -1.406207 0.086288 -0.403756 13 6 0 -2.363668 0.597676 -1.189058 14 1 0 -2.731674 1.610575 -1.096261 15 1 0 -2.846820 0.042206 -1.980111 16 6 0 -0.724231 0.838927 0.682258 17 6 0 -0.995531 2.119042 0.976684 18 1 0 -0.497444 2.664332 1.764665 19 1 0 -1.725023 2.713562 0.447829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399114 0.000000 3 C 1.407765 1.394915 0.000000 4 H 1.090572 3.386157 2.164001 0.000000 5 H 2.170564 2.161939 1.084210 2.496714 0.000000 6 H 3.394432 1.091512 2.169493 4.295416 2.514633 7 O 2.878373 1.878622 2.462984 3.722928 3.138931 8 S 2.836943 2.921584 3.136835 3.531864 3.945525 9 O 3.942019 3.992084 4.397851 4.631193 5.297367 10 C 1.388194 2.742968 2.416393 2.156644 3.399256 11 H 2.155753 3.828761 3.408215 2.492818 4.305503 12 C 2.862158 1.489096 2.484950 3.948393 3.456251 13 C 4.176697 2.460035 3.649883 5.253793 4.494069 14 H 4.877806 3.469032 4.565449 5.936987 5.468105 15 H 4.823599 2.724418 4.012718 5.880810 4.667216 16 C 2.474664 2.510184 2.879803 3.449848 3.960072 17 C 3.654485 3.774668 4.197684 4.505061 5.269458 18 H 4.025692 4.644301 4.848919 4.686874 5.901792 19 H 4.566995 4.233934 4.894438 5.477951 5.948576 6 7 8 9 10 6 H 0.000000 7 O 2.260807 0.000000 8 S 3.605645 1.472997 0.000000 9 O 4.656116 2.633516 1.426694 0.000000 10 C 3.819729 2.847290 2.309791 2.983234 0.000000 11 H 4.898873 3.696227 2.780778 3.109188 1.090196 12 C 2.213429 2.487151 3.032595 3.616488 2.502364 13 C 2.691789 3.439700 4.101835 4.429973 3.769676 14 H 3.771389 4.274059 4.685406 4.717167 4.232621 15 H 2.510210 3.788927 4.734491 5.171621 4.637794 16 C 3.487506 2.937827 2.723492 3.035348 1.479345 17 C 4.670086 4.088219 3.637635 3.436521 2.462328 18 H 5.607093 4.778652 4.035487 3.653579 2.731325 19 H 4.969289 4.655451 4.385081 4.055396 3.467904 11 12 13 14 15 11 H 0.000000 12 C 3.478841 0.000000 13 C 4.663498 1.339757 0.000000 14 H 4.961491 2.135387 1.081668 0.000000 15 H 5.602606 2.135932 1.080624 1.803949 0.000000 16 C 2.191475 1.486937 2.499555 2.790770 3.496906 17 C 2.671014 2.491256 2.979395 2.751333 4.059945 18 H 2.487464 3.489156 4.059352 3.779826 5.139889 19 H 3.749711 2.780182 2.750317 2.148055 3.780141 16 17 18 19 16 C 0.000000 17 C 1.341262 0.000000 18 H 2.134277 1.079974 0.000000 19 H 2.137942 1.079491 1.800952 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 0.222662 -1.277206 1.588454 2 6 0 -0.863313 -1.394960 -0.547556 3 6 0 -0.376574 -2.055883 0.580297 4 1 0 0.749389 -1.770478 2.406126 5 1 0 -0.311406 -3.137816 0.606492 6 1 0 -1.138945 -1.947030 -1.447914 7 8 0 0.804872 -0.820985 -1.193259 8 16 0 1.617823 0.143336 -0.432395 9 8 0 1.846000 1.535333 -0.646251 10 6 0 0.276671 0.102779 1.447711 11 1 0 0.821316 0.710172 2.170872 12 6 0 -1.410255 -0.018199 -0.396598 13 6 0 -2.405787 0.413150 -1.182603 14 1 0 -2.847454 1.396899 -1.097909 15 1 0 -2.849331 -0.184331 -1.966205 16 6 0 -0.781971 0.793526 0.679201 17 6 0 -1.146258 2.052891 0.962538 18 1 0 -0.687078 2.641296 1.743101 19 1 0 -1.919678 2.586543 0.431183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970960 1.1081750 0.9407959 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 349.9948284161 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999282 0.007223 -0.002718 -0.037097 Ang= 4.34 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) = 0.940974091094E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 -0.000882349 -0.004956929 -0.001345353 2 6 0.001784590 0.002933810 -0.004006399 3 6 0.003059022 -0.001508080 0.004691710 4 1 -0.000345471 0.000007714 0.000137193 5 1 -0.000308378 -0.000043917 0.000283057 6 1 -0.000565678 -0.000328333 -0.000163690 7 8 -0.004846907 -0.003456427 -0.002291886 8 16 0.001213997 0.001807471 0.004541675 9 8 0.000114047 0.000637388 0.000006015 10 6 0.002232836 0.003761584 -0.001871286 11 1 -0.000075424 0.000078527 0.000319775 12 6 -0.000873301 0.000736635 -0.000405173 13 6 0.000130717 -0.000024648 0.000161688 14 1 0.000034358 0.000015012 -0.000025335 15 1 -0.000002894 -0.000001703 0.000012748 16 6 -0.000704791 0.000464641 0.000110722 17 6 -0.000004916 -0.000128183 -0.000114426 18 1 -0.000012514 -0.000015787 0.000004384 19 1 0.000053056 0.000021223 -0.000045417 ------------------------------------------------------------------- Cartesian Forces: Max 0.004956929 RMS 0.001781595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007073556 RMS 0.001357044 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 --- -0.05230 0.00187 0.00853 0.01073 0.01260 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02367 0.02871 0.03641 0.04216 0.04442 Eigenvalues --- 0.04582 0.06634 0.07817 0.08080 0.08537 Eigenvalues --- 0.08595 0.10157 0.10431 0.10680 0.10798 Eigenvalues --- 0.10904 0.13720 0.14552 0.14868 0.15685 Eigenvalues --- 0.17941 0.19190 0.26016 0.26382 0.26847 Eigenvalues --- 0.26902 0.27268 0.27932 0.27991 0.28054 Eigenvalues --- 0.30217 0.36868 0.37387 0.39232 0.45755 Eigenvalues --- 0.50322 0.57357 0.60923 0.72730 0.75622 Eigenvalues --- 0.77262 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D8 D13 1 0.76130 0.20991 -0.20231 -0.18090 0.18090 R9 D26 D19 D14 R1 1 -0.17756 0.16912 -0.15768 0.15645 0.14059 RFO step: Lambda0=7.970662299D-04 Lambda=-4.73044426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01713465 RMS(Int)= 0.00025658 Iteration 2 RMS(Cart)= 0.00035357 RMS(Int)= 0.00006473 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00006473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66029 -0.00217 0.00000 0.00587 0.00587 2.66616 R2 2.06088 -0.00006 0.00000 -0.00033 -0.00033 2.06055 R3 2.62331 0.00424 0.00000 -0.00319 -0.00318 2.62013 R4 2.63601 0.00421 0.00000 -0.00543 -0.00544 2.63057 R5 2.06266 0.00045 0.00000 0.00057 0.00057 2.06323 R6 3.55008 -0.00421 0.00000 0.09046 0.09046 3.64054 R7 2.81398 0.00070 0.00000 -0.00283 -0.00285 2.81114 R8 2.04886 0.00005 0.00000 0.00044 0.00044 2.04930 R9 2.78356 0.00466 0.00000 -0.00486 -0.00486 2.77870 R10 2.69606 0.00064 0.00000 -0.00109 -0.00109 2.69497 R11 2.06017 0.00021 0.00000 0.00049 0.00049 2.06067 R12 2.79556 0.00071 0.00000 0.00005 0.00006 2.79562 R13 2.53177 -0.00021 0.00000 0.00043 0.00043 2.53220 R14 2.80990 -0.00013 0.00000 0.00017 0.00016 2.81007 R15 2.04406 0.00000 0.00000 -0.00027 -0.00027 2.04378 R16 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R17 2.53462 -0.00016 0.00000 0.00023 0.00023 2.53485 R18 2.04086 -0.00001 0.00000 0.00014 0.00014 2.04099 R19 2.03994 0.00000 0.00000 0.00026 0.00026 2.04020 A1 2.08557 -0.00005 0.00000 -0.00264 -0.00258 2.08299 A2 2.08727 0.00001 0.00000 0.00270 0.00254 2.08981 A3 2.10233 0.00004 0.00000 0.00101 0.00107 2.10340 A4 2.11229 -0.00009 0.00000 -0.00076 -0.00081 2.11148 A5 1.68386 -0.00195 0.00000 -0.01078 -0.01066 1.67319 A6 2.07632 0.00088 0.00000 0.01142 0.01112 2.08743 A7 1.66619 0.00211 0.00000 0.00330 0.00326 1.66945 A8 2.04710 -0.00063 0.00000 -0.00190 -0.00197 2.04514 A9 1.64939 -0.00064 0.00000 -0.01950 -0.01941 1.62999 A10 2.05498 -0.00089 0.00000 0.00441 0.00421 2.05919 A11 2.10491 0.00020 0.00000 -0.00402 -0.00398 2.10094 A12 2.10985 0.00065 0.00000 0.00199 0.00204 2.11189 A13 2.10896 -0.00707 0.00000 -0.01586 -0.01586 2.09310 A14 2.27784 0.00015 0.00000 0.00432 0.00432 2.28215 A15 2.10137 -0.00019 0.00000 0.00142 0.00138 2.10275 A16 2.08173 0.00018 0.00000 0.00718 0.00695 2.08868 A17 2.02858 -0.00012 0.00000 0.00057 0.00053 2.02911 A18 2.10729 0.00021 0.00000 -0.00064 -0.00055 2.10674 A19 2.00741 -0.00025 0.00000 0.00313 0.00296 2.01037 A20 2.16841 0.00004 0.00000 -0.00251 -0.00242 2.16599 A21 2.15351 0.00000 0.00000 0.00060 0.00060 2.15411 A22 2.15604 0.00000 0.00000 -0.00052 -0.00052 2.15552 A23 1.97364 0.00001 0.00000 -0.00008 -0.00008 1.97356 A24 2.00791 0.00001 0.00000 0.00433 0.00419 2.01210 A25 2.12121 0.00011 0.00000 -0.00294 -0.00287 2.11834 A26 2.15394 -0.00011 0.00000 -0.00140 -0.00132 2.15261 A27 2.15169 -0.00001 0.00000 0.00030 0.00030 2.15198 A28 2.15890 0.00001 0.00000 -0.00013 -0.00013 2.15877 A29 1.97257 0.00000 0.00000 -0.00017 -0.00017 1.97240 D1 -2.97650 -0.00020 0.00000 -0.01669 -0.01667 -2.99316 D2 -0.00883 -0.00035 0.00000 -0.00119 -0.00120 -0.01003 D3 0.03003 -0.00024 0.00000 -0.00768 -0.00766 0.02237 D4 2.99770 -0.00038 0.00000 0.00782 0.00781 3.00551 D5 -3.03782 -0.00010 0.00000 -0.00308 -0.00308 -3.04090 D6 0.51577 0.00028 0.00000 -0.02841 -0.02844 0.48733 D7 -0.03261 -0.00014 0.00000 0.00573 0.00575 -0.02686 D8 -2.76222 0.00024 0.00000 -0.01960 -0.01960 -2.78182 D9 2.90925 -0.00037 0.00000 0.00955 0.00955 2.91880 D10 -0.05790 -0.00018 0.00000 -0.00537 -0.00539 -0.06329 D11 1.15731 -0.00162 0.00000 0.01260 0.01258 1.16989 D12 -1.80985 -0.00144 0.00000 -0.00231 -0.00236 -1.81220 D13 -0.56726 0.00006 0.00000 0.03916 0.03924 -0.52802 D14 2.74877 0.00025 0.00000 0.02425 0.02430 2.77307 D15 -1.13795 0.00048 0.00000 0.02438 0.02435 -1.11360 D16 3.01352 0.00052 0.00000 0.02650 0.02651 3.04003 D17 0.95394 0.00096 0.00000 0.03090 0.03093 0.98486 D18 -2.58544 -0.00043 0.00000 -0.03395 -0.03402 -2.61946 D19 0.54363 -0.00009 0.00000 -0.03509 -0.03517 0.50845 D20 0.23364 0.00008 0.00000 -0.00533 -0.00534 0.22830 D21 -2.92047 0.00042 0.00000 -0.00647 -0.00649 -2.92697 D22 1.95314 0.00204 0.00000 -0.01228 -0.01222 1.94091 D23 -1.20098 0.00238 0.00000 -0.01342 -0.01337 -1.21436 D24 -1.81634 0.00018 0.00000 -0.03170 -0.03170 -1.84804 D25 -0.50201 -0.00051 0.00000 0.02998 0.03000 -0.47200 D26 2.62282 -0.00007 0.00000 0.02975 0.02976 2.65258 D27 3.03482 -0.00013 0.00000 0.00556 0.00557 3.04039 D28 -0.12354 0.00031 0.00000 0.00534 0.00533 -0.11821 D29 3.12090 0.00022 0.00000 0.00041 0.00041 3.12130 D30 -0.02178 0.00019 0.00000 -0.00089 -0.00089 -0.02267 D31 -0.00697 -0.00015 0.00000 0.00162 0.00163 -0.00534 D32 3.13355 -0.00017 0.00000 0.00032 0.00032 3.13387 D33 -0.01474 0.00052 0.00000 0.00141 0.00140 -0.01334 D34 -3.13922 0.00007 0.00000 0.00166 0.00166 -3.13756 D35 3.11382 0.00087 0.00000 0.00024 0.00022 3.11405 D36 -0.01065 0.00042 0.00000 0.00049 0.00048 -0.01017 D37 0.02047 -0.00025 0.00000 0.00037 0.00037 0.02084 D38 -3.13123 -0.00030 0.00000 -0.00002 -0.00001 -3.13125 D39 -3.13932 0.00022 0.00000 0.00017 0.00017 -3.13915 D40 -0.00784 0.00018 0.00000 -0.00021 -0.00022 -0.00806 Item Value Threshold Converged? Maximum Force 0.007074 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.061943 0.001800 NO RMS Displacement 0.017131 0.001200 NO Predicted change in Energy= 1.665232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129147 -1.310754 1.572637 2 6 0 -0.985360 -1.332825 -0.555444 3 6 0 -0.521991 -2.036323 0.552772 4 1 0 0.622915 -1.850921 2.380957 5 1 0 -0.523852 -3.120674 0.566822 6 1 0 -1.306631 -1.855307 -1.458694 7 8 0 0.755616 -0.850307 -1.224429 8 16 0 1.631539 0.021997 -0.428196 9 8 0 1.983526 1.393460 -0.598497 10 6 0 0.264373 0.064488 1.459318 11 1 0 0.845771 0.625311 2.191815 12 6 0 -1.415354 0.082758 -0.400035 13 6 0 -2.366984 0.599417 -1.189353 14 1 0 -2.725576 1.616088 -1.102826 15 1 0 -2.853420 0.044455 -1.978730 16 6 0 -0.730728 0.836762 0.683479 17 6 0 -0.995144 2.120481 0.968895 18 1 0 -0.495972 2.668208 1.754593 19 1 0 -1.719578 2.715950 0.433913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402362 0.000000 3 C 1.410871 1.392036 0.000000 4 H 1.090399 3.387835 2.165051 0.000000 5 H 2.171148 2.160758 1.084443 2.493679 0.000000 6 H 3.398082 1.091816 2.166661 4.297218 2.513287 7 O 2.903110 1.926489 2.489449 3.744014 3.162307 8 S 2.834914 2.949559 3.136347 3.523703 3.938547 9 O 3.932597 4.030976 4.400733 4.610251 5.293611 10 C 1.386513 2.752014 2.419422 2.155635 3.400456 11 H 2.155290 3.838589 3.411969 2.493424 4.306840 12 C 2.866844 1.487589 2.489266 3.953173 3.462884 13 C 4.184258 2.458513 3.658706 5.262202 4.507812 14 H 4.886097 3.467573 4.575686 5.947208 5.483815 15 H 4.831615 2.722553 4.021654 5.889332 4.682389 16 C 2.478268 2.511349 2.883622 3.455058 3.964556 17 C 3.660861 3.774788 4.204290 4.514872 5.277640 18 H 4.031875 4.645862 4.855684 4.697528 5.909546 19 H 4.574802 4.232077 4.902290 5.489496 5.959329 6 7 8 9 10 6 H 0.000000 7 O 2.306028 0.000000 8 S 3.635800 1.470423 0.000000 9 O 4.703143 2.633257 1.426117 0.000000 10 C 3.829942 2.877614 2.331020 2.992700 0.000000 11 H 4.910449 3.722404 2.801049 3.109723 1.090458 12 C 2.211034 2.502667 3.047629 3.648248 2.505795 13 C 2.687483 3.442900 4.111078 4.461676 3.771690 14 H 3.767045 4.268089 4.688359 4.741260 4.232238 15 H 2.504414 3.794036 4.745474 5.207773 4.641251 16 C 3.488238 2.948818 2.734953 3.052957 1.479378 17 C 4.668736 4.086736 3.640737 3.443509 2.460488 18 H 5.607546 4.777132 4.036497 3.648277 2.728492 19 H 4.964763 4.647028 4.385271 4.065443 3.466665 11 12 13 14 15 11 H 0.000000 12 C 3.482060 0.000000 13 C 4.664200 1.339985 0.000000 14 H 4.958913 2.135813 1.081524 0.000000 15 H 5.604896 2.135832 1.080611 1.803769 0.000000 16 C 2.192063 1.487023 2.498232 2.788844 3.495845 17 C 2.668340 2.490554 2.975502 2.746058 4.056053 18 H 2.482915 3.488874 4.055540 3.773982 5.136083 19 H 3.747267 2.778799 2.744784 2.140863 3.774034 16 17 18 19 16 C 0.000000 17 C 1.341384 0.000000 18 H 2.134617 1.080046 0.000000 19 H 2.138096 1.079626 1.801024 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 0.216376 -1.276756 1.588891 2 6 0 -0.907835 -1.393535 -0.530980 3 6 0 -0.395854 -2.053428 0.582654 4 1 0 0.746952 -1.775635 2.400420 5 1 0 -0.331894 -3.135633 0.610188 6 1 0 -1.202403 -1.946045 -1.425421 7 8 0 0.796535 -0.815129 -1.217952 8 16 0 1.622860 0.118735 -0.438704 9 8 0 1.890008 1.506695 -0.628466 10 6 0 0.267289 0.102583 1.457561 11 1 0 0.818125 0.706917 2.178988 12 6 0 -1.421882 -0.004703 -0.390195 13 6 0 -2.407926 0.443240 -1.179260 14 1 0 -2.826947 1.437364 -1.102888 15 1 0 -2.864682 -0.150226 -1.958293 16 6 0 -0.777557 0.803192 0.679099 17 6 0 -1.117540 2.072103 0.950369 18 1 0 -0.647655 2.659072 1.725725 19 1 0 -1.880020 2.615719 0.413062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961321 1.0989485 0.9348875 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 349.4437882140 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000378 -0.000558 0.006916 Ang= 0.80 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) = 0.952918326686E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 0.000113132 0.000582365 0.000274201 2 6 -0.000911775 -0.000480316 0.000737841 3 6 -0.000339189 0.000237132 -0.000750879 4 1 0.000080307 -0.000032756 -0.000040548 5 1 0.000107065 -0.000003352 -0.000077136 6 1 0.000213155 0.000083862 0.000017214 7 8 0.000773659 0.000373937 0.000262842 8 16 -0.000197194 -0.000009551 -0.000624864 9 8 0.000106223 -0.000057289 -0.000086961 10 6 -0.000462886 -0.000519072 0.000443617 11 1 0.000032901 0.000004943 -0.000049390 12 6 0.000339874 -0.000160494 0.000070228 13 6 -0.000003535 0.000011538 -0.000064435 14 1 -0.000008512 0.000000258 0.000006251 15 1 0.000000038 0.000000518 -0.000007316 16 6 0.000131184 -0.000068896 -0.000103473 17 6 0.000026974 0.000034445 -0.000012347 18 1 0.000005223 0.000004311 -0.000002832 19 1 -0.000006644 -0.000001585 0.000007988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911775 RMS 0.000295482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001496911 RMS 0.000251066 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 --- -0.06503 0.00183 0.00947 0.01079 0.01310 Eigenvalues --- 0.01689 0.01824 0.01931 0.01987 0.02121 Eigenvalues --- 0.02401 0.02885 0.03675 0.04205 0.04441 Eigenvalues --- 0.04581 0.06662 0.07833 0.08097 0.08537 Eigenvalues --- 0.08596 0.10174 0.10444 0.10681 0.10801 Eigenvalues --- 0.10913 0.13736 0.14584 0.14868 0.15698 Eigenvalues --- 0.17944 0.19278 0.26019 0.26388 0.26847 Eigenvalues --- 0.26902 0.27273 0.27932 0.27997 0.28058 Eigenvalues --- 0.30620 0.36895 0.37401 0.39240 0.45760 Eigenvalues --- 0.50324 0.57387 0.60964 0.72713 0.75621 Eigenvalues --- 0.77260 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D13 R9 1 0.75586 0.20682 -0.19817 0.18652 -0.18243 D8 D26 D19 D14 R1 1 -0.17590 0.16856 -0.16263 0.15564 0.14397 RFO step: Lambda0=2.719577674D-05 Lambda=-1.54472296D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00407166 RMS(Int)= 0.00001486 Iteration 2 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66616 0.00030 0.00000 -0.00164 -0.00164 2.66452 R2 2.06055 0.00002 0.00000 0.00004 0.00004 2.06059 R3 2.62013 -0.00054 0.00000 0.00136 0.00136 2.62149 R4 2.63057 -0.00057 0.00000 0.00160 0.00160 2.63216 R5 2.06323 -0.00012 0.00000 -0.00015 -0.00015 2.06308 R6 3.64054 0.00085 0.00000 -0.01679 -0.01679 3.62375 R7 2.81114 -0.00022 0.00000 0.00023 0.00023 2.81137 R8 2.04930 0.00000 0.00000 -0.00003 -0.00003 2.04927 R9 2.77870 -0.00048 0.00000 0.00201 0.00201 2.78070 R10 2.69497 -0.00002 0.00000 0.00035 0.00035 2.69532 R11 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R12 2.79562 -0.00004 0.00000 0.00009 0.00009 2.79570 R13 2.53220 0.00005 0.00000 -0.00002 -0.00002 2.53219 R14 2.81007 0.00004 0.00000 -0.00006 -0.00006 2.81001 R15 2.04378 0.00000 0.00000 0.00007 0.00007 2.04386 R16 2.04206 0.00001 0.00000 0.00003 0.00003 2.04208 R17 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R18 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R19 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 A1 2.08299 0.00003 0.00000 0.00059 0.00059 2.08358 A2 2.08981 -0.00010 0.00000 -0.00050 -0.00050 2.08930 A3 2.10340 0.00006 0.00000 -0.00028 -0.00028 2.10312 A4 2.11148 -0.00008 0.00000 -0.00019 -0.00019 2.11129 A5 1.67319 0.00042 0.00000 -0.00006 -0.00006 1.67313 A6 2.08743 -0.00008 0.00000 -0.00093 -0.00093 2.08651 A7 1.66945 -0.00042 0.00000 -0.00080 -0.00080 1.66865 A8 2.04514 0.00017 0.00000 0.00059 0.00059 2.04573 A9 1.62999 -0.00006 0.00000 0.00268 0.00268 1.63267 A10 2.05919 0.00022 0.00000 -0.00050 -0.00051 2.05868 A11 2.10094 -0.00007 0.00000 0.00087 0.00087 2.10181 A12 2.11189 -0.00014 0.00000 -0.00070 -0.00069 2.11120 A13 2.09310 0.00150 0.00000 0.00263 0.00263 2.09573 A14 2.28215 -0.00002 0.00000 -0.00102 -0.00102 2.28114 A15 2.10275 0.00003 0.00000 -0.00061 -0.00062 2.10213 A16 2.08868 0.00001 0.00000 -0.00082 -0.00083 2.08785 A17 2.02911 0.00001 0.00000 -0.00011 -0.00012 2.02899 A18 2.10674 -0.00003 0.00000 0.00004 0.00004 2.10677 A19 2.01037 0.00002 0.00000 -0.00036 -0.00036 2.01001 A20 2.16599 0.00001 0.00000 0.00034 0.00034 2.16633 A21 2.15411 0.00000 0.00000 -0.00011 -0.00011 2.15400 A22 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 A23 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A24 2.01210 0.00002 0.00000 -0.00066 -0.00066 2.01144 A25 2.11834 -0.00003 0.00000 0.00053 0.00053 2.11887 A26 2.15261 0.00000 0.00000 0.00014 0.00014 2.15276 A27 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A28 2.15877 0.00000 0.00000 0.00006 0.00006 2.15882 A29 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 D1 -2.99316 0.00000 0.00000 0.00180 0.00180 -2.99136 D2 -0.01003 0.00004 0.00000 -0.00058 -0.00058 -0.01060 D3 0.02237 -0.00003 0.00000 0.00004 0.00004 0.02241 D4 3.00551 0.00001 0.00000 -0.00233 -0.00234 3.00318 D5 -3.04090 0.00004 0.00000 -0.00007 -0.00007 -3.04097 D6 0.48733 -0.00012 0.00000 0.00454 0.00454 0.49187 D7 -0.02686 0.00001 0.00000 -0.00179 -0.00179 -0.02865 D8 -2.78182 -0.00015 0.00000 0.00282 0.00282 -2.77900 D9 2.91880 0.00003 0.00000 -0.00203 -0.00203 2.91677 D10 -0.06329 -0.00002 0.00000 0.00021 0.00021 -0.06308 D11 1.16989 0.00027 0.00000 -0.00100 -0.00100 1.16889 D12 -1.81220 0.00022 0.00000 0.00124 0.00124 -1.81097 D13 -0.52802 0.00011 0.00000 -0.00392 -0.00392 -0.53194 D14 2.77307 0.00006 0.00000 -0.00168 -0.00168 2.77139 D15 -1.11360 -0.00029 0.00000 -0.00906 -0.00906 -1.12266 D16 3.04003 -0.00021 0.00000 -0.00871 -0.00871 3.03132 D17 0.98486 -0.00033 0.00000 -0.00960 -0.00960 0.97527 D18 -2.61946 -0.00001 0.00000 0.00181 0.00181 -2.61766 D19 0.50845 -0.00007 0.00000 0.00321 0.00321 0.51167 D20 0.22830 0.00003 0.00000 -0.00013 -0.00013 0.22817 D21 -2.92697 -0.00003 0.00000 0.00127 0.00127 -2.92570 D22 1.94091 -0.00045 0.00000 0.00045 0.00045 1.94136 D23 -1.21436 -0.00051 0.00000 0.00186 0.00186 -1.21250 D24 -1.84804 -0.00030 0.00000 0.00287 0.00287 -1.84517 D25 -0.47200 0.00018 0.00000 -0.00494 -0.00494 -0.47694 D26 2.65258 0.00009 0.00000 -0.00392 -0.00392 2.64867 D27 3.04039 0.00002 0.00000 -0.00042 -0.00042 3.03998 D28 -0.11821 -0.00006 0.00000 0.00060 0.00060 -0.11760 D29 3.12130 -0.00004 0.00000 0.00086 0.00086 3.12216 D30 -0.02267 -0.00004 0.00000 0.00111 0.00111 -0.02156 D31 -0.00534 0.00002 0.00000 -0.00068 -0.00068 -0.00602 D32 3.13387 0.00003 0.00000 -0.00042 -0.00042 3.13345 D33 -0.01334 -0.00012 0.00000 0.00106 0.00106 -0.01228 D34 -3.13756 -0.00004 0.00000 0.00001 0.00001 -3.13754 D35 3.11405 -0.00018 0.00000 0.00252 0.00252 3.11657 D36 -0.01017 -0.00010 0.00000 0.00147 0.00147 -0.00869 D37 0.02084 0.00005 0.00000 -0.00084 -0.00084 0.02001 D38 -3.13125 0.00005 0.00000 -0.00065 -0.00065 -3.13190 D39 -3.13915 -0.00004 0.00000 0.00026 0.00026 -3.13889 D40 -0.00806 -0.00004 0.00000 0.00044 0.00044 -0.00761 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.021202 0.001800 NO RMS Displacement 0.004074 0.001200 NO Predicted change in Energy= 5.880013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127929 -1.311677 1.573584 2 6 0 -0.982765 -1.332132 -0.556068 3 6 0 -0.522803 -2.036461 0.554099 4 1 0 0.620765 -1.851541 2.382702 5 1 0 -0.525805 -3.120805 0.567390 6 1 0 -1.301966 -1.854478 -1.460031 7 8 0 0.752538 -0.855140 -1.218192 8 16 0 1.627003 0.025561 -0.427660 9 8 0 1.975952 1.396482 -0.609717 10 6 0 0.266203 0.063822 1.458278 11 1 0 0.847667 0.624027 2.191160 12 6 0 -1.413906 0.083162 -0.400028 13 6 0 -2.364493 0.600046 -1.190438 14 1 0 -2.723213 1.616714 -1.103929 15 1 0 -2.850040 0.045347 -1.980567 16 6 0 -0.729955 0.836629 0.684242 17 6 0 -0.994980 2.119964 0.970770 18 1 0 -0.496022 2.667218 1.756917 19 1 0 -1.719814 2.715529 0.436487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401973 0.000000 3 C 1.410005 1.392880 0.000000 4 H 1.090419 3.387840 2.164655 0.000000 5 H 2.170884 2.161092 1.084429 2.494195 0.000000 6 H 3.397359 1.091734 2.167241 4.296917 2.513254 7 O 2.896994 1.917604 2.482544 3.738531 3.155266 8 S 2.835561 2.944607 3.136472 3.526212 3.940093 9 O 3.939050 4.025198 4.402652 4.619606 5.296249 10 C 1.387232 2.750672 2.418938 2.156129 3.400413 11 H 2.155545 3.837226 3.411210 2.493314 4.306602 12 C 2.866701 1.487712 2.489423 3.953043 3.462661 13 C 4.184097 2.458640 3.658743 5.262070 4.507268 14 H 4.886058 3.467709 4.575648 5.947065 5.483247 15 H 4.831336 2.722750 4.021752 5.889210 4.681738 16 C 2.478329 2.511136 2.883487 3.454775 3.964419 17 C 3.660665 3.774699 4.203860 4.514093 5.277168 18 H 4.031690 4.645602 4.855109 4.696595 5.909066 19 H 4.574443 4.232253 4.901845 5.488551 5.958657 6 7 8 9 10 6 H 0.000000 7 O 2.297422 0.000000 8 S 3.630316 1.471484 0.000000 9 O 4.694308 2.633778 1.426301 0.000000 10 C 3.828258 2.871324 2.325942 2.995969 0.000000 11 H 4.908676 3.717615 2.797096 3.116829 1.090434 12 C 2.211467 2.498656 3.041580 3.641417 2.505283 13 C 2.688184 3.440090 4.104133 4.450957 3.771445 14 H 3.767748 4.266610 4.681185 4.730212 4.232374 15 H 2.505360 3.790866 4.738758 5.195671 4.640794 16 C 3.488146 2.946035 2.729361 3.051180 1.479423 17 C 4.668965 4.086150 3.635509 3.442064 2.460887 18 H 5.607498 4.776733 4.032116 3.650531 2.729073 19 H 4.965516 4.647598 4.379938 4.061171 3.466968 11 12 13 14 15 11 H 0.000000 12 C 3.481595 0.000000 13 C 4.664092 1.339975 0.000000 14 H 4.959257 2.135777 1.081563 0.000000 15 H 5.604571 2.135888 1.080625 1.803822 0.000000 16 C 2.192007 1.486991 2.498422 2.789116 3.496011 17 C 2.668806 2.490613 2.975995 2.746713 4.056560 18 H 2.483686 3.488878 4.056019 3.774703 5.136574 19 H 3.747694 2.778974 2.745500 2.141749 3.774843 16 17 18 19 16 C 0.000000 17 C 1.341375 0.000000 18 H 2.134575 1.080033 0.000000 19 H 2.138099 1.079602 1.800982 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 0.215525 -1.284467 1.585016 2 6 0 -0.903520 -1.391001 -0.537686 3 6 0 -0.395558 -2.056336 0.575606 4 1 0 0.744662 -1.786297 2.395691 5 1 0 -0.332626 -3.138705 0.598066 6 1 0 -1.195352 -1.939679 -1.435277 7 8 0 0.795958 -0.815419 -1.214210 8 16 0 1.619636 0.123639 -0.436399 9 8 0 1.883677 1.511556 -0.632109 10 6 0 0.269371 0.095822 1.457279 11 1 0 0.819742 0.696699 2.181905 12 6 0 -1.418961 -0.003162 -0.391013 13 6 0 -2.403499 0.448116 -1.180040 14 1 0 -2.822824 1.441863 -1.099964 15 1 0 -2.858780 -0.141947 -1.962533 16 6 0 -0.776107 0.799921 0.682738 17 6 0 -1.117012 2.067277 0.960010 18 1 0 -0.647915 2.650688 1.738503 19 1 0 -1.879593 2.613039 0.425077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950752 1.1017913 0.9366321 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 349.5535755012 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001711 0.000003 -0.000290 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) = 0.953568148680E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.000002886 -0.000048410 -0.000006356 2 6 -0.000000936 -0.000009816 -0.000039881 3 6 -0.000006019 0.000009080 0.000045607 4 1 0.000005757 -0.000002350 -0.000003791 5 1 0.000009025 -0.000003370 -0.000004123 6 1 0.000006767 0.000004197 0.000004367 7 8 -0.000075792 0.000011551 -0.000034864 8 16 0.000104654 -0.000037961 0.000017431 9 8 -0.000044684 -0.000005294 0.000040961 10 6 0.000000455 0.000085305 -0.000033477 11 1 0.000001626 -0.000001871 0.000001552 12 6 0.000013780 -0.000015411 0.000017607 13 6 0.000001797 0.000002255 -0.000002108 14 1 -0.000000074 0.000001089 -0.000000145 15 1 -0.000000390 -0.000000336 -0.000000597 16 6 -0.000022695 0.000006842 0.000003049 17 6 0.000004102 0.000003925 -0.000005073 18 1 -0.000001256 -0.000000072 0.000000174 19 1 0.000000995 0.000000650 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104654 RMS 0.000026427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115330 RMS 0.000028498 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 --- -0.06704 0.00170 0.01001 0.01087 0.01340 Eigenvalues --- 0.01685 0.01816 0.01929 0.01986 0.02133 Eigenvalues --- 0.02397 0.02890 0.03945 0.04280 0.04453 Eigenvalues --- 0.04578 0.06681 0.07839 0.08121 0.08538 Eigenvalues --- 0.08595 0.10189 0.10442 0.10682 0.10803 Eigenvalues --- 0.10911 0.13740 0.14608 0.14870 0.15710 Eigenvalues --- 0.17943 0.19544 0.26021 0.26389 0.26847 Eigenvalues --- 0.26902 0.27275 0.27933 0.28003 0.28063 Eigenvalues --- 0.31016 0.36922 0.37403 0.39258 0.45771 Eigenvalues --- 0.50323 0.57392 0.61085 0.72697 0.75621 Eigenvalues --- 0.77259 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D13 R9 1 0.76041 0.20318 -0.19446 0.18803 -0.18150 D8 D19 D26 D14 R1 1 -0.16675 -0.16464 0.16409 0.14677 0.14156 RFO step: Lambda0=5.183193291D-08 Lambda=-7.43057962D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119224 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66452 0.00001 0.00000 0.00010 0.00010 2.66462 R2 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R3 2.62149 0.00007 0.00000 -0.00003 -0.00003 2.62146 R4 2.63216 0.00002 0.00000 -0.00009 -0.00009 2.63208 R5 2.06308 -0.00001 0.00000 -0.00004 -0.00004 2.06303 R6 3.62375 -0.00003 0.00000 0.00057 0.00057 3.62432 R7 2.81137 0.00001 0.00000 -0.00004 -0.00004 2.81133 R8 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R9 2.78070 0.00004 0.00000 -0.00003 -0.00003 2.78067 R10 2.69532 -0.00002 0.00000 0.00000 0.00000 2.69532 R11 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R12 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R13 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R14 2.81001 -0.00002 0.00000 -0.00004 -0.00004 2.80997 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 R17 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08358 -0.00001 0.00000 -0.00006 -0.00006 2.08352 A2 2.08930 0.00001 0.00000 0.00002 0.00002 2.08932 A3 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A4 2.11129 0.00003 0.00000 0.00015 0.00015 2.11144 A5 1.67313 -0.00005 0.00000 0.00027 0.00027 1.67340 A6 2.08651 0.00000 0.00000 -0.00010 -0.00010 2.08641 A7 1.66865 0.00002 0.00000 -0.00041 -0.00041 1.66824 A8 2.04573 -0.00003 0.00000 0.00004 0.00004 2.04577 A9 1.63267 0.00003 0.00000 -0.00019 -0.00019 1.63248 A10 2.05868 -0.00003 0.00000 0.00000 0.00000 2.05868 A11 2.10181 0.00001 0.00000 -0.00006 -0.00006 2.10174 A12 2.11120 0.00001 0.00000 0.00000 0.00000 2.11119 A13 2.09573 -0.00009 0.00000 0.00027 0.00027 2.09600 A14 2.28114 0.00002 0.00000 0.00001 0.00001 2.28114 A15 2.10213 0.00000 0.00000 0.00003 0.00003 2.10216 A16 2.08785 0.00000 0.00000 0.00013 0.00013 2.08799 A17 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A18 2.10677 -0.00002 0.00000 -0.00005 -0.00005 2.10673 A19 2.01001 0.00004 0.00000 0.00009 0.00009 2.01009 A20 2.16633 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A21 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A22 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A23 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A24 2.01144 -0.00002 0.00000 -0.00003 -0.00003 2.01141 A25 2.11887 0.00001 0.00000 0.00001 0.00001 2.11888 A26 2.15276 0.00001 0.00000 0.00002 0.00002 2.15278 A27 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A28 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 D1 -2.99136 0.00001 0.00000 0.00018 0.00018 -2.99119 D2 -0.01060 0.00000 0.00000 -0.00025 -0.00025 -0.01085 D3 0.02241 0.00002 0.00000 -0.00001 -0.00001 0.02240 D4 3.00318 0.00001 0.00000 -0.00044 -0.00044 3.00274 D5 -3.04097 0.00000 0.00000 0.00014 0.00014 -3.04083 D6 0.49187 0.00000 0.00000 -0.00034 -0.00034 0.49152 D7 -0.02865 0.00000 0.00000 -0.00005 -0.00005 -0.02870 D8 -2.77900 0.00000 0.00000 -0.00054 -0.00054 -2.77954 D9 2.91677 0.00000 0.00000 -0.00041 -0.00041 2.91636 D10 -0.06308 0.00001 0.00000 0.00003 0.00003 -0.06306 D11 1.16889 0.00000 0.00000 -0.00012 -0.00012 1.16877 D12 -1.81097 0.00001 0.00000 0.00031 0.00031 -1.81066 D13 -0.53194 0.00000 0.00000 -0.00005 -0.00005 -0.53198 D14 2.77139 0.00001 0.00000 0.00039 0.00039 2.77178 D15 -1.12266 0.00010 0.00000 0.00246 0.00246 -1.12020 D16 3.03132 0.00007 0.00000 0.00233 0.00233 3.03366 D17 0.97527 0.00009 0.00000 0.00237 0.00237 0.97763 D18 -2.61766 -0.00001 0.00000 0.00053 0.00053 -2.61713 D19 0.51167 0.00000 0.00000 0.00054 0.00054 0.51220 D20 0.22817 0.00001 0.00000 0.00090 0.00090 0.22906 D21 -2.92570 0.00002 0.00000 0.00091 0.00091 -2.92479 D22 1.94136 0.00004 0.00000 0.00034 0.00034 1.94170 D23 -1.21250 0.00005 0.00000 0.00035 0.00035 -1.21215 D24 -1.84517 0.00012 0.00000 0.00110 0.00110 -1.84407 D25 -0.47694 -0.00001 0.00000 0.00081 0.00081 -0.47613 D26 2.64867 0.00001 0.00000 0.00100 0.00100 2.64967 D27 3.03998 -0.00001 0.00000 0.00034 0.00034 3.04032 D28 -0.11760 0.00001 0.00000 0.00053 0.00053 -0.11707 D29 3.12216 0.00000 0.00000 -0.00007 -0.00007 3.12209 D30 -0.02156 0.00000 0.00000 -0.00004 -0.00004 -0.02160 D31 -0.00602 0.00000 0.00000 -0.00008 -0.00008 -0.00610 D32 3.13345 0.00000 0.00000 -0.00005 -0.00005 3.13340 D33 -0.01228 0.00002 0.00000 -0.00087 -0.00087 -0.01315 D34 -3.13754 0.00000 0.00000 -0.00107 -0.00107 -3.13861 D35 3.11657 0.00002 0.00000 -0.00086 -0.00086 3.11571 D36 -0.00869 0.00001 0.00000 -0.00106 -0.00106 -0.00975 D37 0.02001 -0.00001 0.00000 -0.00011 -0.00011 0.01990 D38 -3.13190 -0.00001 0.00000 -0.00015 -0.00015 -3.13205 D39 -3.13889 0.00001 0.00000 0.00010 0.00010 -3.13879 D40 -0.00761 0.00001 0.00000 0.00006 0.00006 -0.00756 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007335 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-3.456131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127914 -1.311566 1.573329 2 6 0 -0.982866 -1.332082 -0.556287 3 6 0 -0.522725 -2.036405 0.553752 4 1 0 0.621022 -1.851477 2.382256 5 1 0 -0.525121 -3.120761 0.566771 6 1 0 -1.301658 -1.854230 -1.460481 7 8 0 0.752357 -0.854124 -1.218799 8 16 0 1.628078 0.024335 -0.427190 9 8 0 1.976619 1.395810 -0.605835 10 6 0 0.265910 0.063957 1.458184 11 1 0 0.847394 0.624201 2.191031 12 6 0 -1.414328 0.083059 -0.399933 13 6 0 -2.365507 0.599658 -1.189831 14 1 0 -2.724551 1.616187 -1.103064 15 1 0 -2.851273 0.044838 -1.979736 16 6 0 -0.730072 0.836760 0.683954 17 6 0 -0.994523 2.120353 0.969863 18 1 0 -0.495251 2.667781 1.755691 19 1 0 -1.719124 2.715971 0.435323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401982 0.000000 3 C 1.410056 1.392834 0.000000 4 H 1.090424 3.387812 2.164667 0.000000 5 H 2.170898 2.161056 1.084436 2.494135 0.000000 6 H 3.397375 1.091711 2.167269 4.296898 2.513336 7 O 2.897441 1.917906 2.483054 3.738926 3.155606 8 S 2.834996 2.945091 3.136056 3.525028 3.939017 9 O 3.936541 4.025221 4.401303 4.616407 5.294632 10 C 1.387215 2.750720 2.418980 2.156131 3.400408 11 H 2.155552 3.837272 3.411266 2.493350 4.306595 12 C 2.866575 1.487692 2.489297 3.952930 3.462609 13 C 4.183895 2.458595 3.658518 5.261865 4.507126 14 H 4.885834 3.467668 4.575424 5.946849 5.483112 15 H 4.831113 2.722693 4.021475 5.888957 4.681526 16 C 2.478393 2.511171 2.883578 3.454896 3.964556 17 C 3.660889 3.774729 4.204091 4.514452 5.277508 18 H 4.031972 4.645634 4.855387 4.697057 5.909453 19 H 4.574676 4.232268 4.902088 5.488935 5.959056 6 7 8 9 10 6 H 0.000000 7 O 2.297302 0.000000 8 S 3.630434 1.471470 0.000000 9 O 4.694708 2.633771 1.426303 0.000000 10 C 3.828226 2.871541 2.326308 2.993415 0.000000 11 H 4.908623 3.717717 2.797211 3.113357 1.090441 12 C 2.211457 2.498675 3.043095 3.642010 2.505228 13 C 2.688232 3.440261 4.106257 4.452973 3.771381 14 H 3.767780 4.266699 4.683608 4.732526 4.232289 15 H 2.505472 3.791214 4.740823 5.198199 4.640742 16 C 3.488085 2.945701 2.730486 3.049963 1.479404 17 C 4.668855 4.085260 3.636357 3.440272 2.460877 18 H 5.607373 4.775766 4.032532 3.647583 2.729062 19 H 4.965388 4.646495 4.380936 4.060215 3.466955 11 12 13 14 15 11 H 0.000000 12 C 3.481568 0.000000 13 C 4.664072 1.339983 0.000000 14 H 4.959223 2.135781 1.081560 0.000000 15 H 5.604560 2.135895 1.080622 1.803815 0.000000 16 C 2.192000 1.486971 2.498387 2.789066 3.495980 17 C 2.668780 2.490612 2.975968 2.746672 4.056527 18 H 2.483634 3.488869 4.055995 3.774667 5.136544 19 H 3.747669 2.778989 2.745490 2.141739 3.774814 16 17 18 19 16 C 0.000000 17 C 1.341376 0.000000 18 H 2.134573 1.080035 0.000000 19 H 2.138100 1.079601 1.800988 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 0.217400 -1.282052 1.585967 2 6 0 -0.903618 -1.391929 -0.535534 3 6 0 -0.394150 -2.055565 0.578027 4 1 0 0.747786 -1.782615 2.396615 5 1 0 -0.330087 -3.137852 0.601557 6 1 0 -1.195620 -1.941687 -1.432380 7 8 0 0.794830 -0.815478 -1.214756 8 16 0 1.620178 0.122823 -0.437828 9 8 0 1.882971 1.511171 -0.632171 10 6 0 0.270205 0.098104 1.456552 11 1 0 0.820976 0.700217 2.179859 12 6 0 -1.419883 -0.004311 -0.389872 13 6 0 -2.405923 0.445169 -1.178063 14 1 0 -2.825953 1.438667 -1.098632 15 1 0 -2.861853 -0.146255 -1.959146 16 6 0 -0.776135 0.800713 0.681860 17 6 0 -1.116826 2.068555 0.957173 18 1 0 -0.646990 2.653385 1.734156 19 1 0 -1.879924 2.613331 0.421972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955888 1.1015976 0.9363777 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 349.5555333018 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 -0.000336 -0.000167 Ang= 0.08 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) = 0.953543746198E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 -0.000005160 -0.000018617 -0.000004781 2 6 -0.000026099 0.000006591 0.000002096 3 6 0.000020869 0.000000602 0.000009579 4 1 -0.000000638 -0.000000809 0.000000591 5 1 -0.000001252 -0.000000171 0.000002768 6 1 -0.000003823 -0.000005331 0.000002952 7 8 0.000012174 -0.000010788 -0.000029219 8 16 -0.000027158 0.000023862 0.000031851 9 8 0.000021486 0.000006707 -0.000017257 10 6 -0.000001035 -0.000001684 0.000011902 11 1 -0.000001208 0.000001290 0.000001115 12 6 0.000004067 0.000003661 -0.000006912 13 6 0.000001116 0.000000658 -0.000000823 14 1 0.000000156 -0.000000002 -0.000000271 15 1 0.000000237 0.000000191 -0.000000122 16 6 0.000004094 -0.000007004 -0.000002404 17 6 0.000001496 0.000000582 -0.000000701 18 1 0.000000720 0.000000155 -0.000000269 19 1 -0.000000041 0.000000108 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031851 RMS 0.000010484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050395 RMS 0.000009802 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 --- -0.06392 -0.00156 0.00909 0.01078 0.01310 Eigenvalues --- 0.01679 0.01809 0.01925 0.01986 0.02134 Eigenvalues --- 0.02450 0.02889 0.04068 0.04414 0.04567 Eigenvalues --- 0.04989 0.06685 0.07841 0.08323 0.08540 Eigenvalues --- 0.08595 0.10200 0.10443 0.10683 0.10804 Eigenvalues --- 0.10912 0.13744 0.14625 0.14871 0.15719 Eigenvalues --- 0.17944 0.19965 0.26024 0.26393 0.26847 Eigenvalues --- 0.26902 0.27276 0.27933 0.28010 0.28067 Eigenvalues --- 0.31246 0.36944 0.37403 0.39276 0.45777 Eigenvalues --- 0.50319 0.57405 0.61182 0.72671 0.75620 Eigenvalues --- 0.77256 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D13 R9 1 0.76683 0.20128 -0.19246 0.18708 -0.17753 D26 D19 D8 D14 R1 1 0.16374 -0.16356 -0.16298 0.14329 0.13940 RFO step: Lambda0=3.201706768D-09 Lambda=-1.55940907D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15227551 RMS(Int)= 0.00918859 Iteration 2 RMS(Cart)= 0.01676929 RMS(Int)= 0.00116966 Iteration 3 RMS(Cart)= 0.00015339 RMS(Int)= 0.00116673 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66462 -0.00002 0.00000 -0.00637 -0.00513 2.65949 R2 2.06060 0.00000 0.00000 0.00032 0.00032 2.06092 R3 2.62146 0.00000 0.00000 0.00237 0.00315 2.62461 R4 2.63208 0.00002 0.00000 0.00449 0.00490 2.63697 R5 2.06303 0.00000 0.00000 -0.00015 -0.00015 2.06288 R6 3.62432 0.00002 0.00000 -0.03343 -0.03343 3.59089 R7 2.81133 -0.00001 0.00000 0.00088 0.00019 2.81152 R8 2.04929 0.00000 0.00000 -0.00012 -0.00012 2.04917 R9 2.78067 0.00002 0.00000 0.00502 0.00502 2.78569 R10 2.69532 0.00001 0.00000 -0.00079 -0.00079 2.69453 R11 2.06063 0.00000 0.00000 0.00039 0.00039 2.06103 R12 2.79567 0.00001 0.00000 0.00219 0.00183 2.79750 R13 2.53220 0.00000 0.00000 -0.00173 -0.00173 2.53047 R14 2.80997 0.00001 0.00000 0.00173 0.00049 2.81046 R15 2.04385 0.00000 0.00000 -0.00061 -0.00061 2.04324 R16 2.04208 0.00000 0.00000 -0.00026 -0.00026 2.04182 R17 2.53483 0.00000 0.00000 0.00084 0.00084 2.53568 R18 2.04097 0.00000 0.00000 0.00063 0.00063 2.04160 R19 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 A1 2.08352 0.00000 0.00000 0.00183 0.00237 2.08588 A2 2.08932 -0.00001 0.00000 0.00052 -0.00045 2.08887 A3 2.10314 0.00000 0.00000 -0.00243 -0.00196 2.10118 A4 2.11144 -0.00001 0.00000 -0.00301 -0.00187 2.10957 A5 1.67340 0.00002 0.00000 0.04369 0.04402 1.71742 A6 2.08641 0.00000 0.00000 -0.02136 -0.02415 2.06226 A7 1.66824 0.00000 0.00000 -0.02166 -0.02183 1.64641 A8 2.04577 0.00001 0.00000 0.01473 0.01580 2.06157 A9 1.63248 -0.00002 0.00000 0.00944 0.00989 1.64237 A10 2.05868 0.00001 0.00000 0.00034 -0.00101 2.05767 A11 2.10174 -0.00001 0.00000 0.00011 0.00083 2.10257 A12 2.11119 0.00000 0.00000 0.00000 0.00067 2.11186 A13 2.09600 0.00000 0.00000 0.00245 0.00245 2.09845 A14 2.28114 -0.00001 0.00000 0.00761 0.00761 2.28875 A15 2.10216 0.00000 0.00000 -0.00389 -0.00271 2.09945 A16 2.08799 0.00000 0.00000 0.01466 0.01191 2.09990 A17 2.02900 0.00000 0.00000 -0.00348 -0.00215 2.02685 A18 2.10673 0.00001 0.00000 0.00166 0.00415 2.11088 A19 2.01009 -0.00001 0.00000 -0.00618 -0.01182 1.99827 A20 2.16630 0.00001 0.00000 0.00409 0.00658 2.17288 A21 2.15400 0.00000 0.00000 0.00064 0.00064 2.15464 A22 2.15562 0.00000 0.00000 -0.00016 -0.00016 2.15546 A23 1.97357 0.00000 0.00000 -0.00048 -0.00048 1.97309 A24 2.01141 0.00001 0.00000 0.00291 -0.00236 2.00905 A25 2.11888 -0.00001 0.00000 0.00166 0.00416 2.12304 A26 2.15278 0.00000 0.00000 -0.00421 -0.00172 2.15106 A27 2.15193 0.00000 0.00000 0.00038 0.00038 2.15232 A28 2.15883 0.00000 0.00000 0.00002 0.00002 2.15885 A29 1.97239 0.00000 0.00000 -0.00043 -0.00044 1.97195 D1 -2.99119 -0.00001 0.00000 -0.03510 -0.03544 -3.02663 D2 -0.01085 0.00000 0.00000 -0.03196 -0.03202 -0.04287 D3 0.02240 -0.00001 0.00000 -0.03600 -0.03601 -0.01360 D4 3.00274 0.00000 0.00000 -0.03286 -0.03258 2.97016 D5 -3.04083 0.00000 0.00000 0.00211 0.00165 -3.03917 D6 0.49152 0.00000 0.00000 -0.01849 -0.01919 0.47233 D7 -0.02870 0.00000 0.00000 0.00151 0.00141 -0.02729 D8 -2.77954 0.00000 0.00000 -0.01908 -0.01943 -2.79897 D9 2.91636 0.00000 0.00000 0.00059 0.00083 2.91719 D10 -0.06306 0.00000 0.00000 -0.00258 -0.00263 -0.06569 D11 1.16877 -0.00001 0.00000 -0.00054 -0.00055 1.16821 D12 -1.81066 -0.00001 0.00000 -0.00372 -0.00401 -1.81467 D13 -0.53198 0.00001 0.00000 -0.03328 -0.03235 -0.56433 D14 2.77178 0.00000 0.00000 -0.03646 -0.03581 2.73597 D15 -1.12020 -0.00003 0.00000 0.12196 0.12283 -0.99737 D16 3.03366 -0.00002 0.00000 0.12113 0.12120 -3.12833 D17 0.97763 -0.00002 0.00000 0.10750 0.10656 1.08420 D18 -2.61713 0.00000 0.00000 0.19683 0.19642 -2.42070 D19 0.51220 0.00000 0.00000 0.15964 0.15912 0.67133 D20 0.22906 0.00000 0.00000 0.16143 0.16135 0.39041 D21 -2.92479 -0.00001 0.00000 0.12425 0.12405 -2.80074 D22 1.94170 -0.00001 0.00000 0.14389 0.14402 2.08572 D23 -1.21215 -0.00001 0.00000 0.10670 0.10672 -1.10544 D24 -1.84407 -0.00005 0.00000 -0.21779 -0.21779 -2.06186 D25 -0.47613 0.00001 0.00000 0.14642 0.14653 -0.32960 D26 2.64967 0.00000 0.00000 0.17097 0.17123 2.82090 D27 3.04032 0.00000 0.00000 0.12697 0.12681 -3.11606 D28 -0.11707 0.00000 0.00000 0.15153 0.15151 0.03445 D29 3.12209 0.00000 0.00000 -0.03777 -0.03807 3.08402 D30 -0.02160 0.00000 0.00000 -0.03538 -0.03568 -0.05727 D31 -0.00610 0.00000 0.00000 0.00296 0.00325 -0.00285 D32 3.13340 0.00000 0.00000 0.00535 0.00565 3.13905 D33 -0.01315 -0.00001 0.00000 -0.20679 -0.20647 -0.21963 D34 -3.13861 0.00000 0.00000 -0.23194 -0.23168 2.91290 D35 3.11571 -0.00001 0.00000 -0.24543 -0.24532 2.87039 D36 -0.00975 0.00000 0.00000 -0.27058 -0.27052 -0.28027 D37 0.01990 0.00000 0.00000 -0.02127 -0.02131 -0.00141 D38 -3.13205 0.00000 0.00000 -0.02473 -0.02477 3.12636 D39 -3.13879 0.00000 0.00000 0.00539 0.00543 -3.13336 D40 -0.00756 0.00000 0.00000 0.00193 0.00197 -0.00558 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.456668 0.001800 NO RMS Displacement 0.163112 0.001200 NO Predicted change in Energy=-4.423810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062102 -1.335513 1.565425 2 6 0 -0.923336 -1.302914 -0.623939 3 6 0 -0.501944 -2.038429 0.484511 4 1 0 0.498274 -1.889409 2.397500 5 1 0 -0.469535 -3.121953 0.456315 6 1 0 -1.171594 -1.799222 -1.563994 7 8 0 0.777726 -0.703983 -1.222687 8 16 0 1.653278 0.065943 -0.320651 9 8 0 2.168035 1.392011 -0.419233 10 6 0 0.196380 0.044973 1.493120 11 1 0 0.717609 0.589016 2.281696 12 6 0 -1.446239 0.071370 -0.397135 13 6 0 -2.521418 0.516989 -1.059342 14 1 0 -2.966209 1.487699 -0.889166 15 1 0 -3.034120 -0.056077 -1.818403 16 6 0 -0.721972 0.841845 0.648648 17 6 0 -0.868817 2.164263 0.822241 18 1 0 -0.337755 2.726339 1.576719 19 1 0 -1.518169 2.779320 0.217371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401138 0.000000 3 C 1.407343 1.395425 0.000000 4 H 1.090594 3.390286 2.163832 0.000000 5 H 2.168901 2.163743 1.084375 2.494798 0.000000 6 H 3.395629 1.091631 2.168415 4.300003 2.514787 7 O 2.946950 1.900218 2.516510 3.819565 3.197075 8 S 2.837816 2.933376 3.117956 3.542002 3.908029 9 O 3.976582 4.106227 4.439984 4.635709 5.300871 10 C 1.388884 2.748181 2.417750 2.156589 3.398209 11 H 2.155585 3.835989 3.408908 2.490805 4.302629 12 C 2.847113 1.487792 2.473913 3.928838 3.446685 13 C 4.122589 2.460791 3.604430 5.182571 4.444023 14 H 4.813129 3.468602 4.515879 5.848903 5.412263 15 H 4.761705 2.727042 3.955381 5.797650 4.599025 16 C 2.489205 2.502003 2.893326 3.465145 3.976483 17 C 3.696939 3.757090 4.232171 4.558796 5.313888 18 H 4.081501 4.628248 4.891103 4.762116 5.956105 19 H 4.609377 4.210257 4.931002 5.533175 5.998479 6 7 8 9 10 6 H 0.000000 7 O 2.261832 0.000000 8 S 3.606195 1.474126 0.000000 9 O 4.758946 2.640396 1.425885 0.000000 10 C 3.823395 2.876544 2.326533 3.059252 0.000000 11 H 4.905313 3.735794 2.814478 3.169156 1.090649 12 C 2.221734 2.495742 3.100465 3.848059 2.504387 13 C 2.727917 3.521620 4.263472 4.813146 3.758229 14 H 3.805244 4.351064 4.866648 5.156594 4.214109 15 H 2.563646 3.912139 4.922383 5.578266 4.627367 16 C 3.474648 2.853169 2.680183 3.129727 1.480375 17 C 4.636270 3.888402 3.474206 3.370474 2.464977 18 H 5.571361 4.565970 3.826477 3.470337 2.735327 19 H 4.925080 4.413423 4.208320 3.989736 3.470427 11 12 13 14 15 11 H 0.000000 12 C 3.482288 0.000000 13 C 4.653925 1.339068 0.000000 14 H 4.942925 2.135039 1.081238 0.000000 15 H 5.594857 2.134856 1.080482 1.803147 0.000000 16 C 2.191612 1.487231 2.502152 2.796175 3.498375 17 C 2.669861 2.490079 2.997492 2.790288 4.073260 18 H 2.485747 3.489082 4.074116 3.810982 5.151609 19 H 3.749343 2.777730 2.784716 2.233725 3.805517 16 17 18 19 16 C 0.000000 17 C 1.341821 0.000000 18 H 2.135475 1.080366 0.000000 19 H 2.138629 1.079733 1.801114 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 -0.023229 -1.330098 1.558274 2 6 0 -1.117225 -1.203940 -0.575436 3 6 0 -0.722387 -1.973125 0.519858 4 1 0 0.391840 -1.923027 2.374084 5 1 0 -0.815572 -3.053405 0.506353 6 1 0 -1.471804 -1.676766 -1.493242 7 8 0 0.605658 -0.809760 -1.273380 8 16 0 1.611642 -0.137548 -0.431254 9 8 0 2.268325 1.119667 -0.577291 10 6 0 0.263704 0.025121 1.458020 11 1 0 0.886187 0.512657 2.209245 12 6 0 -1.466455 0.223283 -0.341769 13 6 0 -2.518419 0.783584 -0.952127 14 1 0 -2.839382 1.800442 -0.773079 15 1 0 -3.134139 0.266501 -1.673901 16 6 0 -0.602580 0.914699 0.651972 17 6 0 -0.587632 2.246719 0.813164 18 1 0 0.044791 2.750735 1.529544 19 1 0 -1.194699 2.926914 0.234694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3541768 1.0750247 0.9053612 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 349.1290436732 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996030 -0.004371 -0.011877 0.088118 Ang= -10.21 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) = 0.105544449364E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-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 0.000603056 0.002065943 0.000753020 2 6 0.000009400 -0.000712425 -0.000495376 3 6 0.000827131 -0.000641599 -0.001766268 4 1 0.000004660 0.000094092 -0.000067998 5 1 -0.000180971 0.000087838 -0.000067601 6 1 -0.000805667 0.000725178 -0.000106415 7 8 0.000159188 -0.002070528 0.002837933 8 16 0.002400398 0.000493989 -0.003008416 9 8 -0.002249003 -0.001184027 0.001530115 10 6 -0.000314653 0.000451377 -0.000724047 11 1 0.000110748 -0.000201442 -0.000309680 12 6 -0.000538497 0.000623938 0.000313948 13 6 0.000839770 0.000488714 -0.000255010 14 1 0.000139031 0.000029272 0.000005693 15 1 -0.000027724 -0.000065969 0.000046848 16 6 -0.000191866 0.000438079 0.001152882 17 6 -0.000647361 -0.000481849 0.000070397 18 1 -0.000091200 -0.000008130 0.000025439 19 1 -0.000046439 -0.000132450 0.000064536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008416 RMS 0.000961298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004331639 RMS 0.000900494 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06389 0.00212 0.01002 0.01098 0.01324 Eigenvalues --- 0.01679 0.01809 0.01925 0.01988 0.02132 Eigenvalues --- 0.02450 0.02888 0.04072 0.04414 0.04568 Eigenvalues --- 0.05018 0.06687 0.07828 0.08354 0.08541 Eigenvalues --- 0.08595 0.10202 0.10452 0.10683 0.10804 Eigenvalues --- 0.10918 0.13714 0.14606 0.14847 0.15674 Eigenvalues --- 0.17922 0.20097 0.26013 0.26398 0.26847 Eigenvalues --- 0.26902 0.27261 0.27933 0.28012 0.28068 Eigenvalues --- 0.31270 0.36942 0.37390 0.39217 0.45769 Eigenvalues --- 0.50318 0.57364 0.61209 0.72667 0.75609 Eigenvalues --- 0.77267 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D13 R9 1 0.76727 0.19769 -0.19405 0.18548 -0.17766 D19 D8 D26 D14 R1 1 -0.16684 -0.16438 0.15969 0.14173 0.13985 RFO step: Lambda0=5.399010190D-06 Lambda=-1.55608869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09652223 RMS(Int)= 0.00249368 Iteration 2 RMS(Cart)= 0.00364450 RMS(Int)= 0.00042328 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00042327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65949 0.00197 0.00000 0.00457 0.00503 2.66452 R2 2.06092 -0.00010 0.00000 -0.00020 -0.00020 2.06072 R3 2.62461 -0.00031 0.00000 -0.00359 -0.00325 2.62136 R4 2.63697 -0.00095 0.00000 -0.00401 -0.00391 2.63306 R5 2.06288 -0.00005 0.00000 -0.00012 -0.00012 2.06277 R6 3.59089 -0.00102 0.00000 0.02300 0.02300 3.61389 R7 2.81152 0.00140 0.00000 0.00131 0.00101 2.81253 R8 2.04917 -0.00009 0.00000 -0.00032 -0.00032 2.04885 R9 2.78569 -0.00118 0.00000 -0.00447 -0.00447 2.78123 R10 2.69453 -0.00202 0.00000 -0.00065 -0.00065 2.69388 R11 2.06103 -0.00027 0.00000 -0.00050 -0.00050 2.06053 R12 2.79750 -0.00105 0.00000 -0.00242 -0.00250 2.79500 R13 2.53047 -0.00051 0.00000 0.00093 0.00093 2.53140 R14 2.81046 -0.00040 0.00000 0.00006 -0.00040 2.81006 R15 2.04324 -0.00003 0.00000 0.00043 0.00043 2.04368 R16 2.04182 0.00002 0.00000 0.00015 0.00015 2.04197 R17 2.53568 -0.00051 0.00000 -0.00064 -0.00064 2.53503 R18 2.04160 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R19 2.04040 -0.00008 0.00000 -0.00021 -0.00021 2.04019 A1 2.08588 -0.00041 0.00000 -0.00321 -0.00303 2.08285 A2 2.08887 0.00090 0.00000 0.00299 0.00264 2.09151 A3 2.10118 -0.00043 0.00000 0.00051 0.00067 2.10185 A4 2.10957 0.00129 0.00000 0.00422 0.00470 2.11427 A5 1.71742 -0.00273 0.00000 -0.04192 -0.04178 1.67563 A6 2.06226 -0.00031 0.00000 0.01699 0.01591 2.07817 A7 1.64641 0.00032 0.00000 0.01719 0.01719 1.66360 A8 2.06157 -0.00091 0.00000 -0.01428 -0.01392 2.04765 A9 1.64237 0.00224 0.00000 0.00393 0.00424 1.64662 A10 2.05767 -0.00090 0.00000 0.00073 0.00017 2.05784 A11 2.10257 0.00071 0.00000 -0.00060 -0.00031 2.10226 A12 2.11186 0.00021 0.00000 -0.00007 0.00021 2.11207 A13 2.09845 -0.00071 0.00000 0.00124 0.00124 2.09969 A14 2.28875 0.00111 0.00000 -0.00130 -0.00130 2.28745 A15 2.09945 -0.00013 0.00000 0.00050 0.00091 2.10036 A16 2.09990 -0.00009 0.00000 -0.00391 -0.00476 2.09513 A17 2.02685 0.00018 0.00000 0.00095 0.00138 2.02823 A18 2.11088 -0.00004 0.00000 -0.00474 -0.00379 2.10708 A19 1.99827 0.00102 0.00000 0.01272 0.01066 2.00893 A20 2.17288 -0.00098 0.00000 -0.00709 -0.00615 2.16673 A21 2.15464 -0.00012 0.00000 -0.00081 -0.00081 2.15383 A22 2.15546 0.00002 0.00000 0.00036 0.00036 2.15582 A23 1.97309 0.00010 0.00000 0.00044 0.00044 1.97353 A24 2.00905 -0.00027 0.00000 0.00414 0.00232 2.01137 A25 2.12304 0.00073 0.00000 -0.00264 -0.00176 2.12128 A26 2.15106 -0.00046 0.00000 -0.00141 -0.00053 2.15053 A27 2.15232 0.00009 0.00000 -0.00016 -0.00016 2.15215 A28 2.15885 -0.00013 0.00000 -0.00025 -0.00025 2.15860 A29 1.97195 0.00004 0.00000 0.00044 0.00044 1.97239 D1 -3.02663 0.00020 0.00000 0.01896 0.01886 -3.00777 D2 -0.04287 0.00038 0.00000 0.01944 0.01942 -0.02345 D3 -0.01360 0.00071 0.00000 0.02147 0.02143 0.00783 D4 2.97016 0.00089 0.00000 0.02195 0.02199 2.99215 D5 -3.03917 -0.00029 0.00000 -0.00237 -0.00246 -3.04163 D6 0.47233 -0.00019 0.00000 0.00509 0.00490 0.47723 D7 -0.02729 0.00023 0.00000 -0.00012 -0.00013 -0.02742 D8 -2.79897 0.00033 0.00000 0.00735 0.00722 -2.79175 D9 2.91719 0.00023 0.00000 0.00514 0.00517 2.92236 D10 -0.06569 0.00001 0.00000 0.00471 0.00466 -0.06103 D11 1.16821 0.00125 0.00000 0.01013 0.01005 1.17826 D12 -1.81467 0.00103 0.00000 0.00970 0.00954 -1.80513 D13 -0.56433 0.00027 0.00000 0.02529 0.02564 -0.53870 D14 2.73597 0.00005 0.00000 0.02486 0.02513 2.76110 D15 -0.99737 0.00103 0.00000 -0.09557 -0.09519 -1.09257 D16 -3.12833 0.00013 0.00000 -0.09608 -0.09600 3.05885 D17 1.08420 0.00073 0.00000 -0.08426 -0.08472 0.99948 D18 -2.42070 -0.00072 0.00000 -0.11818 -0.11832 -2.53902 D19 0.67133 -0.00071 0.00000 -0.09936 -0.09950 0.57183 D20 0.39041 -0.00024 0.00000 -0.09515 -0.09522 0.29519 D21 -2.80074 -0.00023 0.00000 -0.07633 -0.07640 -2.87714 D22 2.08572 0.00122 0.00000 -0.07535 -0.07538 2.01034 D23 -1.10544 0.00123 0.00000 -0.05653 -0.05656 -1.16199 D24 -2.06186 0.00433 0.00000 0.18206 0.18206 -1.87980 D25 -0.32960 -0.00056 0.00000 -0.07979 -0.07964 -0.40924 D26 2.82090 -0.00029 0.00000 -0.09151 -0.09139 2.72951 D27 -3.11606 -0.00040 0.00000 -0.07258 -0.07255 3.09458 D28 0.03445 -0.00013 0.00000 -0.08430 -0.08430 -0.04986 D29 3.08402 0.00011 0.00000 0.02150 0.02136 3.10537 D30 -0.05727 0.00010 0.00000 0.01959 0.01945 -0.03783 D31 -0.00285 0.00004 0.00000 0.00013 0.00026 -0.00258 D32 3.13905 0.00003 0.00000 -0.00178 -0.00164 3.13740 D33 -0.21963 0.00111 0.00000 0.12115 0.12119 -0.09843 D34 2.91290 0.00085 0.00000 0.13308 0.13316 3.04605 D35 2.87039 0.00116 0.00000 0.14084 0.14084 3.01123 D36 -0.28027 0.00089 0.00000 0.15277 0.15280 -0.12747 D37 -0.00141 -0.00022 0.00000 0.01020 0.01020 0.00879 D38 3.12636 -0.00006 0.00000 0.01295 0.01295 3.13931 D39 -3.13336 0.00007 0.00000 -0.00252 -0.00252 -3.13587 D40 -0.00558 0.00023 0.00000 0.00024 0.00024 -0.00535 Item Value Threshold Converged? Maximum Force 0.004332 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.263520 0.001800 NO RMS Displacement 0.096611 0.001200 NO Predicted change in Energy=-9.437927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104751 -1.321427 1.567681 2 6 0 -0.959263 -1.321979 -0.585546 3 6 0 -0.510044 -2.039253 0.521324 4 1 0 0.576751 -1.867599 2.385037 5 1 0 -0.495740 -3.123352 0.516201 6 1 0 -1.254664 -1.829999 -1.505426 7 8 0 0.774751 -0.814501 -1.212355 8 16 0 1.645742 0.033130 -0.382306 9 8 0 2.028752 1.399420 -0.519128 10 6 0 0.236145 0.056399 1.475211 11 1 0 0.791566 0.608881 2.233639 12 6 0 -1.426017 0.078855 -0.398669 13 6 0 -2.431776 0.569187 -1.135175 14 1 0 -2.826760 1.568552 -1.013399 15 1 0 -2.930784 0.008361 -1.912401 16 6 0 -0.726306 0.839656 0.670358 17 6 0 -0.941300 2.142668 0.905956 18 1 0 -0.430172 2.697969 1.678685 19 1 0 -1.633336 2.747298 0.339310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401772 0.000000 3 C 1.410003 1.393356 0.000000 4 H 1.090486 3.388422 2.164259 0.000000 5 H 2.170975 2.161861 1.084205 2.493934 0.000000 6 H 3.398623 1.091570 2.169323 4.300139 2.517082 7 O 2.904216 1.912388 2.481201 3.753592 3.151642 8 S 2.830535 2.943413 3.123898 3.523308 3.918755 9 O 3.931865 4.042111 4.399148 4.606072 5.282086 10 C 1.387162 2.752389 2.420425 2.155357 3.400908 11 H 2.154369 3.839457 3.411573 2.490385 4.305382 12 C 2.858421 1.488328 2.484306 3.943194 3.457821 13 C 4.160988 2.459044 3.638819 5.232691 4.484431 14 H 4.858777 3.467820 4.553988 5.911040 5.457774 15 H 4.805599 2.723462 3.996965 5.855767 4.651362 16 C 2.483168 2.510822 2.890864 3.459380 3.972701 17 C 3.678594 3.772092 4.221657 4.535901 5.299188 18 H 4.056355 4.643993 4.877206 4.728344 5.936620 19 H 4.591771 4.227144 4.919958 5.510604 5.982469 6 7 8 9 10 6 H 0.000000 7 O 2.288155 0.000000 8 S 3.625604 1.471763 0.000000 9 O 4.709857 2.637144 1.425540 0.000000 10 C 3.829517 2.876034 2.331926 2.999089 0.000000 11 H 4.910784 3.728428 2.811454 3.119825 1.090386 12 C 2.213142 2.510687 3.072143 3.700518 2.504937 13 C 2.697920 3.493188 4.180948 4.578767 3.767608 14 H 3.776735 4.323125 4.770648 4.883535 4.226249 15 H 2.520828 3.859813 4.825599 5.336034 4.637636 16 C 3.484286 2.921303 2.717572 3.052632 1.479051 17 C 4.657793 4.022054 3.578066 3.377053 2.462305 18 H 5.596503 4.706102 3.957079 3.544421 2.731900 19 H 4.949554 4.570881 4.317382 3.995570 3.467877 11 12 13 14 15 11 H 0.000000 12 C 3.482477 0.000000 13 C 4.662662 1.339559 0.000000 14 H 4.955453 2.135222 1.081468 0.000000 15 H 5.604121 2.135575 1.080563 1.803669 0.000000 16 C 2.191128 1.487020 2.498345 2.788949 3.495914 17 C 2.667971 2.489241 2.977176 2.751090 4.056655 18 H 2.482923 3.488104 4.056592 3.777107 5.136434 19 H 3.747194 2.776361 2.748777 2.154884 3.775625 16 17 18 19 16 C 0.000000 17 C 1.341480 0.000000 18 H 2.134889 1.080149 0.000000 19 H 2.138082 1.079620 1.801101 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 0.146466 -1.288495 1.581683 2 6 0 -0.988886 -1.332014 -0.534349 3 6 0 -0.504604 -2.026735 0.572120 4 1 0 0.644242 -1.818435 2.394421 5 1 0 -0.492993 -3.110733 0.589880 6 1 0 -1.316030 -1.858753 -1.432707 7 8 0 0.724392 -0.843368 -1.229427 8 16 0 1.624590 0.019229 -0.447342 9 8 0 2.005981 1.381099 -0.626266 10 6 0 0.277892 0.086625 1.455220 11 1 0 0.859620 0.653563 2.182623 12 6 0 -1.445887 0.073918 -0.362233 13 6 0 -2.474550 0.551388 -1.075181 14 1 0 -2.862928 1.554330 -0.961859 15 1 0 -3.000544 -0.024467 -1.823069 16 6 0 -0.709092 0.855352 0.666224 17 6 0 -0.913073 2.163766 0.880733 18 1 0 -0.375129 2.733964 1.623843 19 1 0 -1.622250 2.758197 0.324587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3158450 1.0965525 0.9234022 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 349.4776651952 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998372 0.007698 0.003537 -0.056405 Ang= 6.54 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) = 0.963892371192E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 -0.000225681 0.000128855 0.000283673 2 6 0.000038764 0.000110727 0.000178088 3 6 -0.000247237 0.000111868 -0.000033019 4 1 0.000078268 -0.000010301 -0.000019703 5 1 0.000013007 -0.000022577 -0.000021365 6 1 -0.000041655 0.000017361 0.000035319 7 8 0.000138344 0.000106548 0.000360961 8 16 0.000039036 -0.000112659 -0.000428239 9 8 -0.000039604 0.000192874 -0.000043741 10 6 -0.000096602 -0.000292915 -0.000298578 11 1 0.000167960 0.000044866 -0.000140446 12 6 0.000121368 -0.000219580 0.000283461 13 6 0.000192137 0.000111022 -0.000403573 14 1 -0.000019985 -0.000004262 -0.000015584 15 1 -0.000010947 0.000003804 0.000004705 16 6 0.000160812 -0.000206389 -0.000090299 17 6 -0.000286782 0.000011812 0.000350980 18 1 0.000018308 0.000004447 -0.000005989 19 1 0.000000488 0.000024498 0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428239 RMS 0.000165007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880041 RMS 0.000167982 Search for a saddle point. Step number 7 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05280 0.00197 0.01036 0.01131 0.01323 Eigenvalues --- 0.01677 0.01810 0.01925 0.01992 0.02134 Eigenvalues --- 0.02460 0.02889 0.04065 0.04413 0.04566 Eigenvalues --- 0.05017 0.06695 0.07840 0.08362 0.08541 Eigenvalues --- 0.08595 0.10203 0.10450 0.10683 0.10804 Eigenvalues --- 0.10916 0.13742 0.14642 0.14867 0.15728 Eigenvalues --- 0.17964 0.20247 0.26023 0.26400 0.26847 Eigenvalues --- 0.26902 0.27274 0.27933 0.28014 0.28070 Eigenvalues --- 0.31279 0.36973 0.37427 0.39296 0.45791 Eigenvalues --- 0.50320 0.57415 0.61294 0.72686 0.75618 Eigenvalues --- 0.77273 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D13 R9 1 0.77545 0.20023 -0.19467 0.18540 -0.17343 D19 D8 D26 D14 R1 1 -0.16451 -0.16244 0.16159 0.14000 0.13764 RFO step: Lambda0=3.561244846D-07 Lambda=-2.29835530D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07164961 RMS(Int)= 0.00104233 Iteration 2 RMS(Cart)= 0.00182492 RMS(Int)= 0.00022232 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00022232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66452 -0.00013 0.00000 0.00040 0.00062 2.66514 R2 2.06072 0.00002 0.00000 -0.00012 -0.00012 2.06060 R3 2.62136 -0.00025 0.00000 -0.00071 -0.00062 2.62073 R4 2.63306 -0.00012 0.00000 -0.00190 -0.00178 2.63128 R5 2.06277 -0.00003 0.00000 0.00024 0.00024 2.06301 R6 3.61389 0.00021 0.00000 0.01454 0.01454 3.62843 R7 2.81253 -0.00027 0.00000 -0.00180 -0.00186 2.81067 R8 2.04885 0.00002 0.00000 0.00063 0.00063 2.04948 R9 2.78123 -0.00022 0.00000 -0.00216 -0.00216 2.77907 R10 2.69388 0.00018 0.00000 0.00174 0.00174 2.69562 R11 2.06053 0.00001 0.00000 0.00022 0.00022 2.06075 R12 2.79500 -0.00012 0.00000 0.00054 0.00042 2.79542 R13 2.53140 0.00015 0.00000 0.00105 0.00105 2.53245 R14 2.81006 -0.00005 0.00000 -0.00004 -0.00026 2.80980 R15 2.04368 0.00000 0.00000 0.00008 0.00008 2.04375 R16 2.04197 0.00000 0.00000 0.00009 0.00009 2.04205 R17 2.53503 0.00014 0.00000 0.00004 0.00004 2.53507 R18 2.04119 0.00001 0.00000 -0.00021 -0.00021 2.04098 R19 2.04019 0.00001 0.00000 -0.00005 -0.00005 2.04013 A1 2.08285 0.00007 0.00000 0.00090 0.00103 2.08388 A2 2.09151 -0.00015 0.00000 -0.00329 -0.00353 2.08798 A3 2.10185 0.00006 0.00000 0.00189 0.00201 2.10386 A4 2.11427 -0.00012 0.00000 -0.00352 -0.00336 2.11091 A5 1.67563 0.00045 0.00000 0.00429 0.00438 1.68001 A6 2.07817 0.00005 0.00000 0.00831 0.00789 2.08606 A7 1.66360 -0.00016 0.00000 0.00107 0.00104 1.66464 A8 2.04765 0.00005 0.00000 -0.00079 -0.00063 2.04703 A9 1.64662 -0.00024 0.00000 -0.01861 -0.01861 1.62800 A10 2.05784 0.00006 0.00000 0.00084 0.00064 2.05848 A11 2.10226 -0.00003 0.00000 -0.00068 -0.00058 2.10168 A12 2.11207 -0.00005 0.00000 -0.00104 -0.00095 2.11112 A13 2.09969 0.00088 0.00000 -0.00114 -0.00114 2.09855 A14 2.28745 -0.00019 0.00000 -0.00771 -0.00771 2.27974 A15 2.10036 -0.00004 0.00000 0.00197 0.00220 2.10256 A16 2.09513 0.00007 0.00000 -0.00742 -0.00805 2.08709 A17 2.02823 -0.00005 0.00000 0.00075 0.00105 2.02927 A18 2.10708 -0.00008 0.00000 -0.00107 -0.00063 2.10645 A19 2.00893 -0.00011 0.00000 0.00126 0.00023 2.00916 A20 2.16673 0.00019 0.00000 0.00034 0.00077 2.16750 A21 2.15383 0.00003 0.00000 0.00050 0.00050 2.15433 A22 2.15582 -0.00001 0.00000 -0.00034 -0.00034 2.15548 A23 1.97353 -0.00002 0.00000 -0.00016 -0.00016 1.97338 A24 2.01137 0.00000 0.00000 0.00083 -0.00024 2.01113 A25 2.12128 -0.00013 0.00000 -0.00360 -0.00312 2.11816 A26 2.15053 0.00013 0.00000 0.00273 0.00322 2.15375 A27 2.15215 -0.00002 0.00000 -0.00038 -0.00038 2.15177 A28 2.15860 0.00003 0.00000 0.00047 0.00047 2.15907 A29 1.97239 -0.00001 0.00000 -0.00009 -0.00009 1.97230 D1 -3.00777 0.00010 0.00000 0.02122 0.02110 -2.98667 D2 -0.02345 0.00003 0.00000 0.01485 0.01482 -0.00863 D3 0.00783 0.00000 0.00000 0.01687 0.01685 0.02468 D4 2.99215 -0.00008 0.00000 0.01050 0.01057 3.00272 D5 -3.04163 0.00008 0.00000 0.00432 0.00418 -3.03745 D6 0.47723 0.00013 0.00000 0.01849 0.01828 0.49551 D7 -0.02742 -0.00003 0.00000 -0.00016 -0.00020 -0.02762 D8 -2.79175 0.00002 0.00000 0.01401 0.01390 -2.77785 D9 2.92236 -0.00003 0.00000 -0.01267 -0.01257 2.90980 D10 -0.06103 0.00004 0.00000 -0.00630 -0.00629 -0.06732 D11 1.17826 -0.00011 0.00000 -0.01591 -0.01583 1.16243 D12 -1.80513 -0.00003 0.00000 -0.00954 -0.00956 -1.81469 D13 -0.53870 -0.00009 0.00000 0.00163 0.00178 -0.53692 D14 2.76110 -0.00002 0.00000 0.00799 0.00805 2.76915 D15 -1.09257 -0.00030 0.00000 -0.02370 -0.02351 -1.11607 D16 3.05885 -0.00023 0.00000 -0.02107 -0.02105 3.03781 D17 0.99948 -0.00023 0.00000 -0.01770 -0.01791 0.98157 D18 -2.53902 -0.00003 0.00000 -0.07695 -0.07701 -2.61603 D19 0.57183 0.00000 0.00000 -0.05874 -0.05879 0.51304 D20 0.29519 -0.00012 0.00000 -0.06377 -0.06375 0.23144 D21 -2.87714 -0.00009 0.00000 -0.04556 -0.04554 -2.92268 D22 2.01034 -0.00042 0.00000 -0.07260 -0.07254 1.93780 D23 -1.16199 -0.00039 0.00000 -0.05439 -0.05433 -1.21632 D24 -1.87980 0.00012 0.00000 0.02960 0.02960 -1.85020 D25 -0.40924 -0.00020 0.00000 -0.07476 -0.07475 -0.48400 D26 2.72951 -0.00025 0.00000 -0.08995 -0.08991 2.63961 D27 3.09458 -0.00016 0.00000 -0.06151 -0.06158 3.03299 D28 -0.04986 -0.00021 0.00000 -0.07670 -0.07673 -0.12659 D29 3.10537 0.00001 0.00000 0.01577 0.01576 3.12114 D30 -0.03783 0.00002 0.00000 0.01555 0.01554 -0.02229 D31 -0.00258 -0.00002 0.00000 -0.00417 -0.00416 -0.00674 D32 3.13740 -0.00001 0.00000 -0.00439 -0.00438 3.13302 D33 -0.09843 0.00009 0.00000 0.09037 0.09036 -0.00807 D34 3.04605 0.00015 0.00000 0.10586 0.10587 -3.13126 D35 3.01123 0.00012 0.00000 0.10926 0.10927 3.12050 D36 -0.12747 0.00018 0.00000 0.12475 0.12478 -0.00269 D37 0.00879 0.00005 0.00000 0.01255 0.01255 0.02134 D38 3.13931 0.00003 0.00000 0.01265 0.01265 -3.13123 D39 -3.13587 -0.00001 0.00000 -0.00388 -0.00387 -3.13975 D40 -0.00535 -0.00003 0.00000 -0.00378 -0.00378 -0.00913 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.199766 0.001800 NO RMS Displacement 0.071724 0.001200 NO Predicted change in Energy=-1.263068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125905 -1.311279 1.575731 2 6 0 -0.983348 -1.332572 -0.554367 3 6 0 -0.527900 -2.035945 0.557680 4 1 0 0.619376 -1.851045 2.384532 5 1 0 -0.534098 -3.120359 0.572885 6 1 0 -1.298368 -1.855823 -1.459227 7 8 0 0.751161 -0.848872 -1.220866 8 16 0 1.629406 0.028332 -0.432245 9 8 0 1.980113 1.398817 -0.615443 10 6 0 0.267817 0.063086 1.456206 11 1 0 0.853952 0.623905 2.184988 12 6 0 -1.413181 0.082987 -0.400663 13 6 0 -2.362158 0.599599 -1.193418 14 1 0 -2.721049 1.616289 -1.108572 15 1 0 -2.846321 0.044294 -1.983948 16 6 0 -0.729753 0.835834 0.684221 17 6 0 -0.997260 2.117767 0.975273 18 1 0 -0.498506 2.663374 1.762700 19 1 0 -1.723495 2.713878 0.443529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401711 0.000000 3 C 1.410330 1.392413 0.000000 4 H 1.090421 3.387427 2.165137 0.000000 5 H 2.171192 2.160718 1.084539 2.494740 0.000000 6 H 3.396476 1.091696 2.166559 4.295608 2.512496 7 O 2.902709 1.920081 2.491659 3.744411 3.166874 8 S 2.843773 2.948467 3.145657 3.533618 3.950354 9 O 3.947651 4.030672 4.411795 4.627424 5.306254 10 C 1.386833 2.748760 2.417942 2.156219 3.399654 11 H 2.155500 3.835041 3.410637 2.494036 4.306399 12 C 2.866862 1.487343 2.488376 3.953363 3.461504 13 C 4.184507 2.458208 3.657449 5.262786 4.505521 14 H 4.886848 3.467352 4.574396 5.948329 5.481413 15 H 4.831462 2.722156 4.020241 5.889566 4.679616 16 C 2.477304 2.510058 2.881643 3.454059 3.962593 17 C 3.657924 3.774233 4.200953 4.511207 5.273936 18 H 4.027742 4.644508 4.851446 4.692154 5.904955 19 H 4.572095 4.232892 4.899316 5.485896 5.955647 6 7 8 9 10 6 H 0.000000 7 O 2.295939 0.000000 8 S 3.629958 1.470620 0.000000 9 O 4.696072 2.632292 1.426458 0.000000 10 C 3.825558 2.869147 2.328386 3.001310 0.000000 11 H 4.905286 3.712072 2.793912 3.116270 1.090502 12 C 2.211950 2.495089 3.043241 3.645817 2.504818 13 C 2.689126 3.433887 4.103451 4.452878 3.771620 14 H 3.768626 4.259797 4.680329 4.731954 4.233656 15 H 2.506379 3.784431 4.737106 5.196345 4.640352 16 C 3.487507 2.942906 2.732066 3.057687 1.479272 17 C 4.669783 4.084232 3.639536 3.451379 2.460372 18 H 5.607471 4.774851 4.035992 3.660357 2.728128 19 H 4.968238 4.646216 4.384185 4.070322 3.466632 11 12 13 14 15 11 H 0.000000 12 C 3.481103 0.000000 13 C 4.664502 1.340114 0.000000 14 H 4.961149 2.136040 1.081508 0.000000 15 H 5.604284 2.135926 1.080609 1.803647 0.000000 16 C 2.192109 1.486884 2.499215 2.790783 3.496501 17 C 2.668712 2.491289 2.978423 2.750516 4.058979 18 H 2.483325 3.489293 4.058447 3.778926 5.138987 19 H 3.747520 2.780385 2.749120 2.146820 3.778897 16 17 18 19 16 C 0.000000 17 C 1.341501 0.000000 18 H 2.134595 1.080038 0.000000 19 H 2.138342 1.079591 1.800933 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 0.191406 -1.294265 1.583623 2 6 0 -0.918408 -1.379373 -0.544589 3 6 0 -0.427544 -2.054619 0.569821 4 1 0 0.711819 -1.805600 2.394008 5 1 0 -0.380631 -3.137958 0.589818 6 1 0 -1.208682 -1.921467 -1.446629 7 8 0 0.789426 -0.814351 -1.215980 8 16 0 1.624763 0.108313 -0.432637 9 8 0 1.907711 1.493485 -0.622436 10 6 0 0.265706 0.084849 1.457811 11 1 0 0.824689 0.676944 2.183178 12 6 0 -1.416806 0.014127 -0.396445 13 6 0 -2.391024 0.480113 -1.189955 14 1 0 -2.799135 1.478389 -1.109022 15 1 0 -2.848512 -0.101761 -1.977256 16 6 0 -0.769557 0.804376 0.684017 17 6 0 -1.099093 2.072973 0.969840 18 1 0 -0.626561 2.645860 1.754056 19 1 0 -1.854369 2.630435 0.436631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944515 1.0991389 0.9361260 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 349.4773681346 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 -0.006295 0.010228 -0.025862 Ang= -3.27 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) = 0.954802271218E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.000289840 0.000082519 -0.000230457 2 6 -0.000477461 -0.000229430 0.000031130 3 6 0.000422299 -0.000135682 -0.000364044 4 1 -0.000058402 0.000008070 -0.000006916 5 1 0.000026530 0.000038610 0.000021587 6 1 -0.000140475 0.000042460 -0.000003223 7 8 0.000259604 -0.000439405 -0.000134369 8 16 -0.000119901 0.000204555 0.000056160 9 8 -0.000097987 -0.000278976 0.000207663 10 6 0.000122437 0.000330521 0.000474542 11 1 -0.000100702 -0.000020750 0.000075901 12 6 -0.000214364 0.000207891 -0.000154118 13 6 0.000112562 0.000035724 0.000168392 14 1 0.000044535 0.000011719 0.000008687 15 1 0.000000962 -0.000013322 0.000008128 16 6 -0.000098407 0.000333557 0.000022885 17 6 0.000060746 -0.000129840 -0.000189189 18 1 -0.000016485 -0.000005263 0.000000215 19 1 -0.000015331 -0.000042957 0.000007027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477461 RMS 0.000185180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223262 RMS 0.000230855 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06064 0.00224 0.00998 0.01127 0.01410 Eigenvalues --- 0.01672 0.01808 0.01928 0.01970 0.02146 Eigenvalues --- 0.02379 0.02882 0.04045 0.04418 0.04567 Eigenvalues --- 0.05017 0.06694 0.07863 0.08385 0.08542 Eigenvalues --- 0.08595 0.10203 0.10443 0.10683 0.10804 Eigenvalues --- 0.10913 0.13755 0.14673 0.14872 0.15773 Eigenvalues --- 0.17981 0.20639 0.26025 0.26408 0.26847 Eigenvalues --- 0.26902 0.27278 0.27933 0.28018 0.28074 Eigenvalues --- 0.31157 0.36961 0.37465 0.39316 0.45781 Eigenvalues --- 0.50336 0.57438 0.61417 0.72781 0.75622 Eigenvalues --- 0.77290 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D13 R9 1 0.77367 0.19558 -0.18795 0.18784 -0.17237 D19 D26 D8 D14 D18 1 -0.16522 0.16076 -0.15943 0.14189 -0.13689 RFO step: Lambda0=9.215185148D-08 Lambda=-2.50536731D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605445 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66514 0.00039 0.00000 -0.00054 -0.00054 2.66460 R2 2.06060 -0.00004 0.00000 0.00001 0.00001 2.06061 R3 2.62073 0.00023 0.00000 0.00077 0.00077 2.62150 R4 2.63128 -0.00007 0.00000 0.00082 0.00082 2.63210 R5 2.06301 0.00002 0.00000 0.00003 0.00003 2.06303 R6 3.62843 -0.00014 0.00000 -0.00494 -0.00494 3.62348 R7 2.81067 0.00039 0.00000 0.00067 0.00067 2.81134 R8 2.04948 -0.00004 0.00000 -0.00020 -0.00020 2.04928 R9 2.77907 -0.00003 0.00000 0.00155 0.00155 2.78062 R10 2.69562 -0.00032 0.00000 -0.00029 -0.00029 2.69533 R11 2.06075 -0.00001 0.00000 -0.00011 -0.00011 2.06064 R12 2.79542 0.00014 0.00000 0.00025 0.00025 2.79567 R13 2.53245 -0.00021 0.00000 -0.00025 -0.00025 2.53220 R14 2.80980 0.00009 0.00000 0.00015 0.00015 2.80995 R15 2.04375 0.00000 0.00000 0.00010 0.00010 2.04385 R16 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R17 2.53507 -0.00022 0.00000 -0.00023 -0.00023 2.53484 R18 2.04098 -0.00001 0.00000 0.00000 0.00000 2.04097 R19 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 A1 2.08388 -0.00014 0.00000 -0.00037 -0.00037 2.08351 A2 2.08798 0.00027 0.00000 0.00138 0.00137 2.08935 A3 2.10386 -0.00011 0.00000 -0.00075 -0.00075 2.10311 A4 2.11091 0.00023 0.00000 0.00063 0.00063 2.11154 A5 1.68001 -0.00081 0.00000 -0.00662 -0.00662 1.67339 A6 2.08606 -0.00007 0.00000 0.00016 0.00016 2.08622 A7 1.66464 0.00020 0.00000 0.00330 0.00330 1.66793 A8 2.04703 -0.00011 0.00000 -0.00125 -0.00125 2.04578 A9 1.62800 0.00048 0.00000 0.00508 0.00508 1.63309 A10 2.05848 -0.00009 0.00000 0.00011 0.00011 2.05859 A11 2.10168 0.00004 0.00000 0.00009 0.00009 2.10177 A12 2.11112 0.00006 0.00000 0.00009 0.00010 2.11122 A13 2.09855 -0.00122 0.00000 -0.00258 -0.00258 2.09597 A14 2.27974 0.00033 0.00000 0.00148 0.00148 2.28123 A15 2.10256 0.00009 0.00000 -0.00040 -0.00040 2.10216 A16 2.08709 -0.00016 0.00000 0.00090 0.00089 2.08798 A17 2.02927 0.00009 0.00000 -0.00027 -0.00026 2.02901 A18 2.10645 0.00008 0.00000 0.00022 0.00023 2.10668 A19 2.00916 0.00022 0.00000 0.00092 0.00091 2.01007 A20 2.16750 -0.00030 0.00000 -0.00114 -0.00114 2.16636 A21 2.15433 -0.00004 0.00000 -0.00031 -0.00031 2.15402 A22 2.15548 0.00001 0.00000 0.00014 0.00014 2.15562 A23 1.97338 0.00003 0.00000 0.00017 0.00017 1.97355 A24 2.01113 0.00000 0.00000 0.00026 0.00025 2.01138 A25 2.11816 0.00018 0.00000 0.00072 0.00072 2.11888 A26 2.15375 -0.00018 0.00000 -0.00094 -0.00094 2.15281 A27 2.15177 0.00003 0.00000 0.00015 0.00015 2.15192 A28 2.15907 -0.00005 0.00000 -0.00023 -0.00023 2.15884 A29 1.97230 0.00002 0.00000 0.00008 0.00008 1.97238 D1 -2.98667 -0.00010 0.00000 -0.00432 -0.00432 -2.99099 D2 -0.00863 0.00001 0.00000 -0.00227 -0.00227 -0.01090 D3 0.02468 0.00009 0.00000 -0.00216 -0.00217 0.02251 D4 3.00272 0.00019 0.00000 -0.00012 -0.00012 3.00260 D5 -3.03745 -0.00014 0.00000 -0.00336 -0.00336 -3.04081 D6 0.49551 -0.00023 0.00000 -0.00396 -0.00396 0.49155 D7 -0.02762 0.00005 0.00000 -0.00115 -0.00115 -0.02877 D8 -2.77785 -0.00005 0.00000 -0.00175 -0.00175 -2.77960 D9 2.90980 0.00005 0.00000 0.00626 0.00626 2.91605 D10 -0.06732 -0.00005 0.00000 0.00420 0.00420 -0.06312 D11 1.16243 0.00028 0.00000 0.00637 0.00637 1.16880 D12 -1.81469 0.00017 0.00000 0.00432 0.00432 -1.81037 D13 -0.53692 0.00021 0.00000 0.00430 0.00430 -0.53262 D14 2.76915 0.00011 0.00000 0.00225 0.00225 2.77140 D15 -1.11607 0.00027 0.00000 -0.00491 -0.00490 -1.12097 D16 3.03781 0.00014 0.00000 -0.00498 -0.00497 3.03284 D17 0.98157 0.00016 0.00000 -0.00479 -0.00480 0.97676 D18 -2.61603 -0.00023 0.00000 0.00028 0.00028 -2.61575 D19 0.51304 -0.00024 0.00000 0.00021 0.00021 0.51325 D20 0.23144 -0.00002 0.00000 -0.00129 -0.00129 0.23015 D21 -2.92268 -0.00003 0.00000 -0.00136 -0.00136 -2.92404 D22 1.93780 0.00044 0.00000 0.00497 0.00497 1.94277 D23 -1.21632 0.00043 0.00000 0.00490 0.00490 -1.21142 D24 -1.85020 0.00024 0.00000 0.00616 0.00616 -1.84404 D25 -0.48400 0.00017 0.00000 0.00827 0.00827 -0.47573 D26 2.63961 0.00020 0.00000 0.01034 0.01034 2.64994 D27 3.03299 0.00008 0.00000 0.00774 0.00774 3.04073 D28 -0.12659 0.00011 0.00000 0.00981 0.00981 -0.11678 D29 3.12114 0.00002 0.00000 0.00061 0.00061 3.12175 D30 -0.02229 0.00000 0.00000 0.00038 0.00038 -0.02191 D31 -0.00674 0.00003 0.00000 0.00067 0.00067 -0.00607 D32 3.13302 0.00001 0.00000 0.00044 0.00044 3.13346 D33 -0.00807 0.00014 0.00000 -0.00596 -0.00596 -0.01403 D34 -3.13126 0.00010 0.00000 -0.00810 -0.00810 -3.13936 D35 3.12050 0.00013 0.00000 -0.00602 -0.00602 3.11448 D36 -0.00269 0.00009 0.00000 -0.00816 -0.00816 -0.01085 D37 0.02134 -0.00003 0.00000 -0.00140 -0.00140 0.01994 D38 -3.13123 0.00001 0.00000 -0.00089 -0.00089 -3.13211 D39 -3.13975 0.00001 0.00000 0.00086 0.00086 -3.13889 D40 -0.00913 0.00004 0.00000 0.00137 0.00137 -0.00775 Item Value Threshold Converged? Maximum Force 0.001223 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.018429 0.001800 NO RMS Displacement 0.006045 0.001200 NO Predicted change in Energy=-1.249374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127425 -1.311716 1.573287 2 6 0 -0.982308 -1.331805 -0.556807 3 6 0 -0.522877 -2.036378 0.553383 4 1 0 0.620199 -1.851768 2.382328 5 1 0 -0.525324 -3.120733 0.566211 6 1 0 -1.300544 -1.853656 -1.461367 7 8 0 0.752963 -0.854372 -1.218293 8 16 0 1.628122 0.024528 -0.426606 9 8 0 1.976838 1.395906 -0.605691 10 6 0 0.265665 0.063823 1.458350 11 1 0 0.846932 0.623902 2.191497 12 6 0 -1.414198 0.083166 -0.400061 13 6 0 -2.366018 0.599448 -1.189394 14 1 0 -2.725638 1.615733 -1.102170 15 1 0 -2.851811 0.044579 -1.979248 16 6 0 -0.729909 0.836843 0.683811 17 6 0 -0.994076 2.120538 0.969556 18 1 0 -0.494811 2.667886 1.755447 19 1 0 -1.718335 2.716344 0.434765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401918 0.000000 3 C 1.410046 1.392848 0.000000 4 H 1.090427 3.387759 2.164658 0.000000 5 H 2.170904 2.161080 1.084433 2.494148 0.000000 6 H 3.397340 1.091710 2.167342 4.296888 2.513468 7 O 2.897133 1.917466 2.482689 3.738570 3.155133 8 S 2.834997 2.944646 3.136002 3.525125 3.938995 9 O 3.936939 4.024840 4.401432 4.616938 5.294732 10 C 1.387238 2.750649 2.419010 2.156136 3.400437 11 H 2.155572 3.837197 3.411288 2.493345 4.306615 12 C 2.866426 1.487696 2.489172 3.952775 3.462477 13 C 4.183564 2.458568 3.658145 5.261478 4.506667 14 H 4.885488 3.467650 4.575033 5.946421 5.482608 15 H 4.830723 2.722647 4.021012 5.888491 4.680929 16 C 2.478406 2.511150 2.883622 3.454907 3.964605 17 C 3.660959 3.774730 4.204186 4.514535 5.277626 18 H 4.032071 4.645610 4.855497 4.697180 5.909596 19 H 4.574749 4.232311 4.902200 5.489025 5.959196 6 7 8 9 10 6 H 0.000000 7 O 2.296638 0.000000 8 S 3.629793 1.471441 0.000000 9 O 4.693939 2.633800 1.426307 0.000000 10 C 3.828117 2.871404 2.326132 2.993797 0.000000 11 H 4.908499 3.717633 2.797136 3.113990 1.090443 12 C 2.211463 2.499014 3.043001 3.642072 2.505195 13 C 2.688294 3.441289 4.106767 4.453701 3.771365 14 H 3.767834 4.267970 4.684394 4.733719 4.232325 15 H 2.505579 3.792303 4.741403 5.198903 4.640701 16 C 3.488008 2.945696 2.730054 3.049893 1.479404 17 C 4.668782 4.085207 3.635718 3.439887 2.460882 18 H 5.607267 4.775602 4.031816 3.647184 2.729054 19 H 4.965357 4.646497 4.380252 4.059607 3.466965 11 12 13 14 15 11 H 0.000000 12 C 3.481562 0.000000 13 C 4.664126 1.339983 0.000000 14 H 4.959358 2.135789 1.081559 0.000000 15 H 5.604590 2.135896 1.080622 1.803805 0.000000 16 C 2.192006 1.486963 2.498421 2.789146 3.496003 17 C 2.668777 2.490629 2.976072 2.746850 4.056628 18 H 2.483604 3.488877 4.056099 3.774863 5.136646 19 H 3.747668 2.779039 2.745658 2.142003 3.774991 16 17 18 19 16 C 0.000000 17 C 1.341382 0.000000 18 H 2.134570 1.080037 0.000000 19 H 2.138114 1.079600 1.800988 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 0.216606 -1.282125 1.585981 2 6 0 -0.903708 -1.391415 -0.535850 3 6 0 -0.395023 -2.055369 0.577896 4 1 0 0.746596 -1.782922 2.396748 5 1 0 -0.331391 -3.137679 0.601377 6 1 0 -1.195485 -1.940869 -1.432955 7 8 0 0.794944 -0.816169 -1.214340 8 16 0 1.620134 0.122355 -0.437570 9 8 0 1.883570 1.510492 -0.632580 10 6 0 0.270126 0.098027 1.456573 11 1 0 0.820997 0.699872 2.180029 12 6 0 -1.419878 -0.003787 -0.389917 13 6 0 -2.406478 0.445582 -1.177473 14 1 0 -2.826704 1.438965 -1.097661 15 1 0 -2.862740 -0.145840 -1.958363 16 6 0 -0.775674 0.801137 0.681604 17 6 0 -1.115606 2.069254 0.956618 18 1 0 -0.645465 2.653947 1.733523 19 1 0 -1.878252 2.614432 0.421185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957143 1.1016492 0.9363090 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 349.5579534716 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.002798 -0.002147 -0.005795 Ang= 0.78 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) = 0.953547944800E-02 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 -0.000018612 -0.000055833 -0.000012489 2 6 -0.000007851 0.000017184 -0.000054268 3 6 0.000065151 -0.000009573 0.000066308 4 1 -0.000006480 0.000000601 0.000002647 5 1 -0.000005558 0.000000066 0.000005290 6 1 -0.000018522 -0.000015113 0.000007999 7 8 -0.000069565 -0.000032801 -0.000057824 8 16 0.000045075 0.000051244 0.000075439 9 8 0.000007627 0.000004087 -0.000007786 10 6 0.000019729 0.000022888 -0.000020676 11 1 -0.000003414 -0.000001850 0.000000906 12 6 -0.000008031 0.000018120 -0.000016594 13 6 0.000011166 0.000003348 0.000000657 14 1 0.000002849 0.000001498 -0.000000200 15 1 -0.000000336 -0.000000602 0.000000473 16 6 -0.000017793 0.000000806 0.000020154 17 6 0.000005874 -0.000002443 -0.000010136 18 1 -0.000001002 -0.000000151 -0.000000048 19 1 -0.000000306 -0.000001475 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075439 RMS 0.000026219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100794 RMS 0.000016320 Search for a saddle point. Step number 9 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05900 0.00236 0.00993 0.01126 0.01336 Eigenvalues --- 0.01666 0.01803 0.01925 0.01965 0.02130 Eigenvalues --- 0.02378 0.02881 0.04036 0.04418 0.04563 Eigenvalues --- 0.05072 0.06701 0.07869 0.08418 0.08544 Eigenvalues --- 0.08596 0.10203 0.10443 0.10683 0.10804 Eigenvalues --- 0.10913 0.13760 0.14676 0.14873 0.15791 Eigenvalues --- 0.17978 0.20822 0.26025 0.26409 0.26847 Eigenvalues --- 0.26902 0.27278 0.27933 0.28020 0.28078 Eigenvalues --- 0.31019 0.36958 0.37478 0.39311 0.45779 Eigenvalues --- 0.50345 0.57447 0.61488 0.72817 0.75623 Eigenvalues --- 0.77295 Eigenvectors required to have negative eigenvalues: R6 D25 D6 D13 R9 1 0.77878 0.18869 -0.18743 0.17752 -0.17670 D19 D8 D26 R1 D14 1 -0.16147 -0.16111 0.14481 0.13904 0.13818 RFO step: Lambda0=3.700929036D-08 Lambda=-1.73618595D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054812 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66460 -0.00004 0.00000 -0.00007 -0.00007 2.66453 R2 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R3 2.62150 0.00003 0.00000 0.00001 0.00001 2.62151 R4 2.63210 0.00007 0.00000 0.00005 0.00005 2.63215 R5 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R6 3.62348 -0.00001 0.00000 0.00042 0.00042 3.62390 R7 2.81134 0.00001 0.00000 0.00000 0.00000 2.81134 R8 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R9 2.78062 0.00010 0.00000 0.00016 0.00016 2.78078 R10 2.69533 0.00001 0.00000 0.00001 0.00001 2.69534 R11 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R12 2.79567 0.00001 0.00000 0.00000 0.00000 2.79567 R13 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R14 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08351 0.00000 0.00000 0.00004 0.00004 2.08355 A2 2.08935 -0.00001 0.00000 -0.00004 -0.00004 2.08931 A3 2.10311 0.00000 0.00000 0.00001 0.00001 2.10312 A4 2.11154 -0.00001 0.00000 -0.00019 -0.00019 2.11135 A5 1.67339 0.00000 0.00000 0.00000 0.00000 1.67339 A6 2.08622 0.00001 0.00000 0.00018 0.00018 2.08640 A7 1.66793 0.00002 0.00000 0.00058 0.00058 1.66851 A8 2.04578 0.00000 0.00000 0.00001 0.00001 2.04578 A9 1.63309 -0.00003 0.00000 -0.00057 -0.00057 1.63252 A10 2.05859 0.00000 0.00000 0.00011 0.00011 2.05870 A11 2.10177 0.00000 0.00000 -0.00002 -0.00002 2.10175 A12 2.11122 0.00000 0.00000 -0.00005 -0.00005 2.11117 A13 2.09597 -0.00002 0.00000 -0.00001 -0.00001 2.09596 A14 2.28123 -0.00001 0.00000 -0.00012 -0.00012 2.28111 A15 2.10216 -0.00001 0.00000 -0.00005 -0.00005 2.10211 A16 2.08798 0.00001 0.00000 0.00004 0.00004 2.08802 A17 2.02901 -0.00001 0.00000 -0.00003 -0.00003 2.02898 A18 2.10668 0.00001 0.00000 0.00006 0.00006 2.10674 A19 2.01007 -0.00001 0.00000 0.00000 0.00000 2.01007 A20 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A21 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A22 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A23 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A24 2.01138 0.00001 0.00000 0.00005 0.00005 2.01143 A25 2.11888 0.00000 0.00000 0.00000 0.00000 2.11888 A26 2.15281 -0.00001 0.00000 -0.00005 -0.00005 2.15276 A27 2.15192 0.00000 0.00000 0.00002 0.00002 2.15194 A28 2.15884 0.00000 0.00000 -0.00002 -0.00002 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -2.99099 -0.00001 0.00000 -0.00034 -0.00034 -2.99133 D2 -0.01090 0.00000 0.00000 -0.00003 -0.00003 -0.01093 D3 0.02251 -0.00001 0.00000 -0.00020 -0.00020 0.02231 D4 3.00260 -0.00001 0.00000 0.00010 0.00010 3.00270 D5 -3.04081 0.00000 0.00000 -0.00016 -0.00016 -3.04098 D6 0.49155 0.00000 0.00000 -0.00005 -0.00005 0.49149 D7 -0.02877 0.00000 0.00000 -0.00002 -0.00002 -0.02880 D8 -2.77960 0.00000 0.00000 0.00008 0.00008 -2.77951 D9 2.91605 0.00000 0.00000 0.00067 0.00067 2.91672 D10 -0.06312 0.00000 0.00000 0.00036 0.00036 -0.06276 D11 1.16880 -0.00002 0.00000 0.00002 0.00002 1.16882 D12 -1.81037 -0.00003 0.00000 -0.00029 -0.00029 -1.81066 D13 -0.53262 0.00001 0.00000 0.00066 0.00066 -0.53196 D14 2.77140 0.00001 0.00000 0.00034 0.00034 2.77174 D15 -1.12097 0.00000 0.00000 0.00040 0.00040 -1.12057 D16 3.03284 0.00000 0.00000 0.00049 0.00049 3.03333 D17 0.97676 0.00000 0.00000 0.00050 0.00050 0.97726 D18 -2.61575 -0.00001 0.00000 -0.00123 -0.00123 -2.61698 D19 0.51325 -0.00001 0.00000 -0.00088 -0.00088 0.51237 D20 0.23015 -0.00001 0.00000 -0.00128 -0.00128 0.22887 D21 -2.92404 -0.00001 0.00000 -0.00093 -0.00093 -2.92497 D22 1.94277 0.00000 0.00000 -0.00092 -0.00092 1.94184 D23 -1.21142 0.00000 0.00000 -0.00057 -0.00057 -1.21200 D24 -1.84404 -0.00002 0.00000 -0.00069 -0.00069 -1.84473 D25 -0.47573 0.00000 0.00000 -0.00018 -0.00019 -0.47591 D26 2.64994 0.00000 0.00000 0.00012 0.00012 2.65006 D27 3.04073 0.00000 0.00000 -0.00008 -0.00008 3.04065 D28 -0.11678 0.00000 0.00000 0.00023 0.00023 -0.11655 D29 3.12175 0.00000 0.00000 0.00035 0.00035 3.12210 D30 -0.02191 0.00000 0.00000 0.00031 0.00031 -0.02160 D31 -0.00607 0.00000 0.00000 -0.00004 -0.00004 -0.00610 D32 3.13346 0.00000 0.00000 -0.00007 -0.00007 3.13339 D33 -0.01403 0.00000 0.00000 0.00060 0.00060 -0.01343 D34 -3.13936 0.00000 0.00000 0.00029 0.00029 -3.13907 D35 3.11448 0.00000 0.00000 0.00096 0.00096 3.11544 D36 -0.01085 0.00000 0.00000 0.00065 0.00065 -0.01020 D37 0.01994 0.00000 0.00000 -0.00015 -0.00015 0.01979 D38 -3.13211 0.00000 0.00000 -0.00002 -0.00002 -3.13213 D39 -3.13889 0.00000 0.00000 0.00018 0.00018 -3.13870 D40 -0.00775 0.00000 0.00000 0.00031 0.00031 -0.00745 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001958 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-6.830456D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127708 -1.311820 1.573346 2 6 0 -0.982693 -1.332019 -0.556481 3 6 0 -0.522670 -2.036503 0.553555 4 1 0 0.620614 -1.851801 2.382350 5 1 0 -0.525034 -3.120861 0.566397 6 1 0 -1.301575 -1.854149 -1.460655 7 8 0 0.752415 -0.853956 -1.218581 8 16 0 1.627790 0.024830 -0.426850 9 8 0 1.976666 1.396153 -0.606076 10 6 0 0.265710 0.063749 1.458407 11 1 0 0.846914 0.623882 2.191559 12 6 0 -1.414277 0.083069 -0.399961 13 6 0 -2.365484 0.599698 -1.189802 14 1 0 -2.724602 1.616191 -1.102910 15 1 0 -2.851200 0.044944 -1.979784 16 6 0 -0.730070 0.836669 0.684031 17 6 0 -0.994266 2.120357 0.969767 18 1 0 -0.494989 2.667752 1.755615 19 1 0 -1.718661 2.716082 0.435069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401991 0.000000 3 C 1.410011 1.392874 0.000000 4 H 1.090424 3.387846 2.164649 0.000000 5 H 2.170864 2.161080 1.084437 2.494135 0.000000 6 H 3.397372 1.091713 2.167254 4.296919 2.513268 7 O 2.897370 1.917687 2.482886 3.738953 3.155453 8 S 2.835076 2.944905 3.136042 3.525302 3.939107 9 O 3.937211 4.025318 4.401652 4.617225 5.294961 10 C 1.387243 2.750719 2.418958 2.156145 3.400397 11 H 2.155548 3.837283 3.411226 2.493315 4.306565 12 C 2.866595 1.487695 2.489325 3.952943 3.462624 13 C 4.183885 2.458604 3.658526 5.261834 4.507111 14 H 4.885823 3.467676 4.575429 5.946804 5.483097 15 H 4.831091 2.722708 4.021478 5.888918 4.681497 16 C 2.478440 2.511154 2.883600 3.454924 3.964583 17 C 3.661006 3.774714 4.204178 4.514561 5.277618 18 H 4.032117 4.645623 4.855484 4.697204 5.909585 19 H 4.574795 4.232251 4.902193 5.489050 5.959187 6 7 8 9 10 6 H 0.000000 7 O 2.297360 0.000000 8 S 3.630495 1.471524 0.000000 9 O 4.694852 2.633807 1.426311 0.000000 10 C 3.828269 2.871468 2.326150 2.994121 0.000000 11 H 4.908698 3.717794 2.797266 3.114402 1.090440 12 C 2.211467 2.498541 3.042742 3.642137 2.505246 13 C 2.688239 3.440237 4.105947 4.453015 3.771397 14 H 3.767791 4.266692 4.683247 4.732566 4.232303 15 H 2.505471 3.791239 4.740607 5.198185 4.640759 16 C 3.488094 2.945489 2.729952 3.050215 1.479405 17 C 4.668842 4.084887 3.635512 3.440086 2.460882 18 H 5.607368 4.775384 4.031673 3.647414 2.729071 19 H 4.965355 4.646068 4.380009 4.059758 3.466961 11 12 13 14 15 11 H 0.000000 12 C 3.481586 0.000000 13 C 4.664085 1.339981 0.000000 14 H 4.959227 2.135780 1.081561 0.000000 15 H 5.604581 2.135895 1.080622 1.803816 0.000000 16 C 2.191984 1.486974 2.498397 2.789081 3.495989 17 C 2.668737 2.490604 2.975967 2.746677 4.056525 18 H 2.483577 3.488866 4.055994 3.774668 5.136542 19 H 3.747630 2.778972 2.745482 2.141742 3.774804 16 17 18 19 16 C 0.000000 17 C 1.341380 0.000000 18 H 2.134578 1.080035 0.000000 19 H 2.138105 1.079601 1.800986 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 0.216497 -1.283030 1.585542 2 6 0 -0.904448 -1.391154 -0.536097 3 6 0 -0.395448 -2.055646 0.577218 4 1 0 0.746411 -1.784287 2.396071 5 1 0 -0.332116 -3.137987 0.600246 6 1 0 -1.197016 -1.940430 -1.433057 7 8 0 0.794223 -0.815600 -1.214903 8 16 0 1.619943 0.122195 -0.437658 9 8 0 1.884037 1.510277 -0.632200 10 6 0 0.270268 0.097173 1.456734 11 1 0 0.821263 0.698561 2.180473 12 6 0 -1.419835 -0.003274 -0.389808 13 6 0 -2.405665 0.447162 -1.177715 14 1 0 -2.825056 1.440894 -1.097824 15 1 0 -2.862043 -0.143641 -1.959006 16 6 0 -0.775457 0.800877 0.682203 17 6 0 -1.114980 2.068986 0.957748 18 1 0 -0.644647 2.653224 1.734877 19 1 0 -1.877546 2.614577 0.422621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955371 1.1017029 0.9364179 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 349.5569807356 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000227 -0.000025 0.000152 Ang= -0.03 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) = 0.953540828777E-02 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 -0.000001418 -0.000015089 -0.000003194 2 6 -0.000006894 0.000003669 -0.000003056 3 6 0.000015138 -0.000004156 0.000012113 4 1 -0.000000762 0.000000062 0.000000331 5 1 -0.000003944 -0.000000474 0.000002079 6 1 0.000005029 -0.000000163 -0.000002995 7 8 -0.000012566 -0.000007758 -0.000017425 8 16 0.000002652 0.000003985 0.000019933 9 8 0.000000483 -0.000000931 0.000000658 10 6 0.000004752 0.000014917 -0.000007094 11 1 0.000002272 0.000000132 -0.000000862 12 6 -0.000001969 0.000003378 -0.000000437 13 6 0.000001554 0.000001134 -0.000000354 14 1 -0.000000199 -0.000000140 -0.000000067 15 1 0.000000222 0.000000101 -0.000000176 16 6 -0.000001842 0.000002368 -0.000001639 17 6 -0.000002974 -0.000001309 0.000002536 18 1 -0.000000200 -0.000000063 0.000000148 19 1 0.000000666 0.000000338 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019933 RMS 0.000006000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035258 RMS 0.000005584 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06227 0.00136 0.01045 0.01143 0.01351 Eigenvalues --- 0.01676 0.01806 0.01931 0.01970 0.02098 Eigenvalues --- 0.02397 0.02887 0.04038 0.04418 0.04564 Eigenvalues --- 0.05071 0.06714 0.07869 0.08449 0.08547 Eigenvalues --- 0.08596 0.10203 0.10443 0.10683 0.10804 Eigenvalues --- 0.10914 0.13760 0.14698 0.14873 0.15802 Eigenvalues --- 0.17975 0.21143 0.26026 0.26412 0.26847 Eigenvalues --- 0.26902 0.27277 0.27933 0.28024 0.28083 Eigenvalues --- 0.30936 0.36961 0.37472 0.39313 0.45775 Eigenvalues --- 0.50349 0.57458 0.61549 0.72838 0.75623 Eigenvalues --- 0.77295 Eigenvectors required to have negative eigenvalues: R6 D25 D6 R9 D13 1 0.78165 0.19812 -0.18781 -0.18201 0.16682 D8 D26 R1 D19 R4 1 -0.16298 0.14587 0.14239 -0.14211 -0.13368 RFO step: Lambda0=5.427942713D-09 Lambda=-3.04650976D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077936 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66453 0.00000 0.00000 0.00002 0.00002 2.66455 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R4 2.63215 0.00001 0.00000 -0.00002 -0.00002 2.63213 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62390 -0.00001 0.00000 0.00039 0.00039 3.62430 R7 2.81134 0.00000 0.00000 -0.00001 -0.00001 2.81133 R8 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R9 2.78078 0.00001 0.00000 -0.00001 -0.00001 2.78077 R10 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 R11 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R12 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R13 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R14 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08355 0.00000 0.00000 0.00000 0.00000 2.08356 A2 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08929 A3 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A4 2.11135 0.00000 0.00000 -0.00001 -0.00001 2.11134 A5 1.67339 -0.00001 0.00000 0.00002 0.00002 1.67340 A6 2.08640 0.00000 0.00000 0.00012 0.00012 2.08652 A7 1.66851 0.00000 0.00000 -0.00014 -0.00014 1.66837 A8 2.04578 0.00000 0.00000 -0.00001 -0.00001 2.04577 A9 1.63252 0.00000 0.00000 -0.00023 -0.00023 1.63229 A10 2.05870 0.00000 0.00000 0.00002 0.00002 2.05872 A11 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A12 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A13 2.09596 -0.00004 0.00000 -0.00025 -0.00025 2.09571 A14 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 A15 2.10211 0.00000 0.00000 0.00003 0.00003 2.10214 A16 2.08802 0.00000 0.00000 -0.00008 -0.00008 2.08793 A17 2.02898 0.00000 0.00000 0.00003 0.00003 2.02900 A18 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A19 2.01007 0.00000 0.00000 0.00001 0.00001 2.01008 A20 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A21 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A22 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A23 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A24 2.01143 0.00000 0.00000 -0.00001 -0.00001 2.01143 A25 2.11888 0.00000 0.00000 -0.00003 -0.00003 2.11885 A26 2.15276 0.00000 0.00000 0.00003 0.00003 2.15279 A27 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -2.99133 0.00000 0.00000 0.00013 0.00013 -2.99119 D2 -0.01093 0.00000 0.00000 0.00023 0.00023 -0.01071 D3 0.02231 0.00000 0.00000 0.00012 0.00012 0.02243 D4 3.00270 0.00000 0.00000 0.00021 0.00021 3.00292 D5 -3.04098 0.00000 0.00000 0.00006 0.00006 -3.04091 D6 0.49149 0.00000 0.00000 0.00014 0.00014 0.49164 D7 -0.02880 0.00000 0.00000 0.00005 0.00005 -0.02875 D8 -2.77951 0.00000 0.00000 0.00013 0.00013 -2.77939 D9 2.91672 0.00000 0.00000 -0.00020 -0.00020 2.91652 D10 -0.06276 0.00000 0.00000 -0.00030 -0.00030 -0.06306 D11 1.16882 0.00000 0.00000 -0.00004 -0.00004 1.16878 D12 -1.81066 0.00000 0.00000 -0.00014 -0.00014 -1.81080 D13 -0.53196 0.00000 0.00000 0.00019 0.00019 -0.53177 D14 2.77174 0.00000 0.00000 0.00010 0.00010 2.77184 D15 -1.12057 0.00001 0.00000 0.00017 0.00017 -1.12040 D16 3.03333 0.00001 0.00000 0.00020 0.00020 3.03353 D17 0.97726 0.00001 0.00000 0.00026 0.00026 0.97752 D18 -2.61698 0.00000 0.00000 -0.00103 -0.00103 -2.61801 D19 0.51237 0.00000 0.00000 -0.00079 -0.00079 0.51157 D20 0.22887 0.00000 0.00000 -0.00065 -0.00065 0.22822 D21 -2.92497 0.00000 0.00000 -0.00041 -0.00041 -2.92538 D22 1.94184 0.00001 0.00000 -0.00094 -0.00094 1.94091 D23 -1.21200 0.00001 0.00000 -0.00070 -0.00070 -1.21269 D24 -1.84473 0.00000 0.00000 -0.00031 -0.00031 -1.84504 D25 -0.47591 0.00000 0.00000 -0.00075 -0.00075 -0.47666 D26 2.65006 0.00000 0.00000 -0.00091 -0.00091 2.64915 D27 3.04065 0.00000 0.00000 -0.00067 -0.00067 3.03998 D28 -0.11655 0.00000 0.00000 -0.00083 -0.00083 -0.11739 D29 3.12210 0.00000 0.00000 0.00020 0.00020 3.12229 D30 -0.02160 0.00000 0.00000 0.00019 0.00019 -0.02140 D31 -0.00610 0.00000 0.00000 -0.00006 -0.00006 -0.00617 D32 3.13339 0.00000 0.00000 -0.00007 -0.00007 3.13332 D33 -0.01343 0.00000 0.00000 0.00102 0.00102 -0.01241 D34 -3.13907 0.00000 0.00000 0.00119 0.00119 -3.13788 D35 3.11544 0.00001 0.00000 0.00127 0.00127 3.11671 D36 -0.01020 0.00000 0.00000 0.00144 0.00144 -0.00876 D37 0.01979 0.00000 0.00000 0.00012 0.00012 0.01991 D38 -3.13213 0.00000 0.00000 0.00013 0.00013 -3.13200 D39 -3.13870 0.00000 0.00000 -0.00006 -0.00006 -3.13876 D40 -0.00745 0.00000 0.00000 -0.00004 -0.00004 -0.00749 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-1.251873D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128048 -1.311627 1.573351 2 6 0 -0.983056 -1.332121 -0.556117 3 6 0 -0.522751 -2.036428 0.553901 4 1 0 0.621260 -1.851514 2.382230 5 1 0 -0.525312 -3.120786 0.566994 6 1 0 -1.302114 -1.854395 -1.460148 7 8 0 0.752062 -0.854248 -1.218932 8 16 0 1.627574 0.024472 -0.427288 9 8 0 1.976701 1.395709 -0.606661 10 6 0 0.266036 0.063927 1.458152 11 1 0 0.847582 0.624178 2.190948 12 6 0 -1.414235 0.083125 -0.399959 13 6 0 -2.364794 0.600040 -1.190401 14 1 0 -2.723481 1.616720 -1.103913 15 1 0 -2.850358 0.045345 -1.980520 16 6 0 -0.730192 0.836675 0.684169 17 6 0 -0.995001 2.120101 0.970500 18 1 0 -0.495862 2.667419 1.756489 19 1 0 -1.719814 2.715676 0.436201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402000 0.000000 3 C 1.410019 1.392863 0.000000 4 H 1.090423 3.387843 2.164658 0.000000 5 H 2.170873 2.161071 1.084440 2.494145 0.000000 6 H 3.397363 1.091714 2.167241 4.296888 2.513259 7 O 2.897487 1.917895 2.483069 3.738986 3.155695 8 S 2.834836 2.944881 3.135911 3.524966 3.939056 9 O 3.936958 4.025391 4.401560 4.616833 5.294928 10 C 1.387250 2.750720 2.418956 2.156159 3.400410 11 H 2.155574 3.837278 3.411240 2.493364 4.306602 12 C 2.866692 1.487690 2.489397 3.953055 3.462691 13 C 4.184144 2.458610 3.658780 5.262160 4.507402 14 H 4.886121 3.467683 4.575702 5.947196 5.483415 15 H 4.831384 2.722710 4.021793 5.889295 4.681885 16 C 2.478391 2.511160 2.883526 3.454880 3.964492 17 C 3.660795 3.774723 4.203963 4.514311 5.277340 18 H 4.031825 4.645624 4.855215 4.696836 5.909237 19 H 4.574590 4.232276 4.901969 5.488796 5.958878 6 7 8 9 10 6 H 0.000000 7 O 2.297416 0.000000 8 S 3.630428 1.471519 0.000000 9 O 4.694917 2.633804 1.426308 0.000000 10 C 3.828254 2.871592 2.325989 2.993905 0.000000 11 H 4.908667 3.717815 2.796998 3.113966 1.090443 12 C 2.211460 2.498445 3.042497 3.641984 2.505246 13 C 2.688178 3.439558 4.105194 4.452237 3.771408 14 H 3.767735 4.265948 4.682387 4.731576 4.232323 15 H 2.505365 3.790345 4.739708 5.197256 4.640767 16 C 3.488129 2.945860 2.730214 3.050578 1.479411 17 C 4.668938 4.085657 3.636395 3.441394 2.460867 18 H 5.607459 4.776252 4.032745 3.649012 2.729041 19 H 4.965496 4.646933 4.381004 4.061292 3.466952 11 12 13 14 15 11 H 0.000000 12 C 3.481573 0.000000 13 C 4.664060 1.339986 0.000000 14 H 4.959207 2.135788 1.081562 0.000000 15 H 5.604547 2.135895 1.080623 1.803818 0.000000 16 C 2.192010 1.486972 2.498386 2.789070 3.495980 17 C 2.668780 2.490619 2.975973 2.746676 4.056536 18 H 2.483632 3.488876 4.055999 3.774673 5.136551 19 H 3.747668 2.779004 2.745496 2.141729 3.774829 16 17 18 19 16 C 0.000000 17 C 1.341377 0.000000 18 H 2.134574 1.080035 0.000000 19 H 2.138103 1.079602 1.800985 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 0.217725 -1.282386 1.585805 2 6 0 -0.903194 -1.392131 -0.535775 3 6 0 -0.393566 -2.055833 0.577709 4 1 0 0.748216 -1.782937 2.396391 5 1 0 -0.329342 -3.138117 0.601088 6 1 0 -1.195120 -1.941920 -1.432631 7 8 0 0.795103 -0.815108 -1.214859 8 16 0 1.619796 0.123520 -0.437538 9 8 0 1.882799 1.511782 -0.632256 10 6 0 0.270125 0.097844 1.456650 11 1 0 0.820639 0.699976 2.180140 12 6 0 -1.419632 -0.004582 -0.390100 13 6 0 -2.405068 0.445120 -1.178926 14 1 0 -2.825069 1.438643 -1.099634 15 1 0 -2.860482 -0.146134 -1.960439 16 6 0 -0.776528 0.800239 0.682171 17 6 0 -1.117999 2.067731 0.958128 18 1 0 -0.648608 2.652417 1.735489 19 1 0 -1.881372 2.612341 0.423150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954083 1.1016432 0.9365242 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 349.5552527438 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000097 -0.000477 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540741546E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 -0.000003556 -0.000007353 -0.000002260 2 6 -0.000004597 0.000002022 -0.000005601 3 6 0.000003507 0.000001564 0.000006882 4 1 -0.000000865 0.000000054 0.000000438 5 1 0.000000028 0.000000244 0.000000173 6 1 -0.000001949 -0.000001594 0.000000904 7 8 -0.000006395 -0.000001804 0.000002330 8 16 0.000015023 0.000004551 -0.000001050 9 8 -0.000001824 0.000003884 -0.000000486 10 6 0.000000357 -0.000001866 0.000001045 11 1 -0.000001726 0.000000169 0.000001395 12 6 0.000002154 0.000000327 -0.000004387 13 6 -0.000002262 -0.000001114 0.000003412 14 1 0.000000234 0.000000047 0.000000143 15 1 0.000000051 -0.000000056 -0.000000067 16 6 0.000000637 0.000001508 -0.000000562 17 6 0.000000933 -0.000000477 -0.000002191 18 1 0.000000087 0.000000015 0.000000057 19 1 0.000000163 -0.000000123 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015023 RMS 0.000003177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024832 RMS 0.000003789 Search for a saddle point. Step number 11 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06305 0.00195 0.01068 0.01153 0.01274 Eigenvalues --- 0.01676 0.01791 0.01927 0.01962 0.02073 Eigenvalues --- 0.02396 0.02897 0.04007 0.04417 0.04562 Eigenvalues --- 0.05148 0.06726 0.07865 0.08495 0.08561 Eigenvalues --- 0.08596 0.10196 0.10443 0.10682 0.10804 Eigenvalues --- 0.10914 0.13766 0.14693 0.14872 0.15810 Eigenvalues --- 0.17971 0.21157 0.26025 0.26415 0.26847 Eigenvalues --- 0.26901 0.27275 0.27933 0.28024 0.28082 Eigenvalues --- 0.30810 0.36956 0.37462 0.39305 0.45764 Eigenvalues --- 0.50353 0.57459 0.61562 0.72831 0.75623 Eigenvalues --- 0.77294 Eigenvectors required to have negative eigenvalues: R6 D25 D6 R9 D13 1 0.78764 0.19120 -0.18547 -0.18488 0.16872 D8 D19 R1 D26 R4 1 -0.15726 -0.14828 0.14461 0.13587 -0.13535 RFO step: Lambda0=1.342272127D-10 Lambda=-1.28819221D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040328 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R4 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62430 0.00001 0.00000 -0.00007 -0.00007 3.62422 R7 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R9 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R10 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R11 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R12 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R13 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A2 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A3 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A4 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A5 1.67340 0.00001 0.00000 -0.00001 -0.00001 1.67339 A6 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A7 1.66837 0.00000 0.00000 0.00005 0.00005 1.66842 A8 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A9 1.63229 -0.00001 0.00000 0.00006 0.00006 1.63235 A10 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A11 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A12 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A13 2.09571 0.00002 0.00000 0.00013 0.00013 2.09584 A14 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A15 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A16 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A17 2.02900 0.00000 0.00000 -0.00002 -0.00002 2.02899 A18 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A19 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A20 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A21 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A24 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A25 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A26 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A27 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -2.99119 0.00000 0.00000 -0.00012 -0.00012 -2.99131 D2 -0.01071 0.00000 0.00000 -0.00010 -0.00010 -0.01081 D3 0.02243 0.00000 0.00000 -0.00010 -0.00010 0.02233 D4 3.00292 0.00000 0.00000 -0.00008 -0.00008 3.00283 D5 -3.04091 0.00000 0.00000 -0.00004 -0.00004 -3.04095 D6 0.49164 0.00000 0.00000 -0.00007 -0.00007 0.49157 D7 -0.02875 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D8 -2.77939 0.00000 0.00000 -0.00005 -0.00005 -2.77944 D9 2.91652 0.00000 0.00000 0.00007 0.00007 2.91659 D10 -0.06306 0.00000 0.00000 0.00005 0.00005 -0.06300 D11 1.16878 0.00000 0.00000 0.00002 0.00002 1.16880 D12 -1.81080 0.00000 0.00000 0.00000 0.00000 -1.81080 D13 -0.53177 0.00000 0.00000 -0.00004 -0.00004 -0.53181 D14 2.77184 0.00000 0.00000 -0.00006 -0.00006 2.77178 D15 -1.12040 0.00000 0.00000 0.00002 0.00002 -1.12039 D16 3.03353 0.00000 0.00000 0.00001 0.00001 3.03354 D17 0.97752 0.00000 0.00000 -0.00002 -0.00002 0.97749 D18 -2.61801 0.00000 0.00000 0.00049 0.00049 -2.61752 D19 0.51157 0.00000 0.00000 0.00036 0.00036 0.51193 D20 0.22822 0.00000 0.00000 0.00038 0.00038 0.22860 D21 -2.92538 0.00000 0.00000 0.00025 0.00025 -2.92513 D22 1.94091 0.00000 0.00000 0.00047 0.00047 1.94138 D23 -1.21269 0.00000 0.00000 0.00034 0.00034 -1.21235 D24 -1.84504 0.00000 0.00000 0.00012 0.00012 -1.84492 D25 -0.47666 0.00000 0.00000 0.00039 0.00039 -0.47627 D26 2.64915 0.00000 0.00000 0.00046 0.00046 2.64961 D27 3.03998 0.00000 0.00000 0.00036 0.00036 3.04034 D28 -0.11739 0.00000 0.00000 0.00043 0.00043 -0.11696 D29 3.12229 0.00000 0.00000 -0.00010 -0.00010 3.12219 D30 -0.02140 0.00000 0.00000 -0.00011 -0.00011 -0.02151 D31 -0.00617 0.00000 0.00000 0.00004 0.00004 -0.00613 D32 3.13332 0.00000 0.00000 0.00004 0.00004 3.13336 D33 -0.01241 0.00000 0.00000 -0.00051 -0.00051 -0.01292 D34 -3.13788 0.00000 0.00000 -0.00058 -0.00058 -3.13846 D35 3.11671 0.00000 0.00000 -0.00065 -0.00065 3.11607 D36 -0.00876 0.00000 0.00000 -0.00072 -0.00072 -0.00948 D37 0.01991 0.00000 0.00000 -0.00006 -0.00006 0.01985 D38 -3.13200 0.00000 0.00000 -0.00008 -0.00008 -3.13208 D39 -3.13876 0.00000 0.00000 0.00002 0.00002 -3.13875 D40 -0.00749 0.00000 0.00000 0.00000 0.00000 -0.00749 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-6.373842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.41 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,7) 1.9179 -DE/DX = 0.0 ! ! R7 R(2,12) 1.4877 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0844 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4715 -DE/DX = 0.0 ! ! R10 R(8,9) 1.4263 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,16) 1.4794 -DE/DX = 0.0 ! ! R13 R(12,13) 1.34 -DE/DX = 0.0 ! ! R14 R(12,16) 1.487 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3414 -DE/DX = 0.0 ! ! R18 R(17,18) 1.08 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(3,1,4) 119.3791 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.7076 -DE/DX = 0.0 ! ! A3 A(4,1,10) 120.5009 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.9711 -DE/DX = 0.0 ! ! A5 A(3,2,7) 95.879 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.5486 -DE/DX = 0.0 ! ! A7 A(6,2,7) 95.5907 -DE/DX = 0.0 ! ! A8 A(6,2,12) 117.2142 -DE/DX = 0.0 ! ! A9 A(7,2,12) 93.5233 -DE/DX = 0.0 ! ! A10 A(1,3,2) 117.9559 -DE/DX = 0.0 ! ! A11 A(1,3,5) 120.4215 -DE/DX = 0.0 ! ! A12 A(2,3,5) 120.9612 -DE/DX = 0.0 ! ! A13 A(2,7,8) 120.0753 -DE/DX = 0.0 ! ! A14 A(7,8,9) 130.6982 -DE/DX = 0.0 ! ! A15 A(1,10,11) 120.4439 -DE/DX = 0.0 ! ! A16 A(1,10,16) 119.6298 -DE/DX = 0.0 ! ! A17 A(11,10,16) 116.2533 -DE/DX = 0.0 ! ! A18 A(2,12,13) 120.7077 -DE/DX = 0.0 ! ! A19 A(2,12,16) 115.169 -DE/DX = 0.0 ! ! A20 A(13,12,16) 124.1194 -DE/DX = 0.0 ! ! A21 A(12,13,14) 123.4155 -DE/DX = 0.0 ! ! A22 A(12,13,15) 123.5073 -DE/DX = 0.0 ! ! A23 A(14,13,15) 113.0771 -DE/DX = 0.0 ! ! A24 A(10,16,12) 115.2463 -DE/DX = 0.0 ! ! A25 A(10,16,17) 121.4014 -DE/DX = 0.0 ! ! A26 A(12,16,17) 123.3457 -DE/DX = 0.0 ! ! A27 A(16,17,18) 123.2968 -DE/DX = 0.0 ! ! A28 A(16,17,19) 123.6918 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -171.3827 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -0.6134 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) 1.2851 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 172.0544 -DE/DX = 0.0 ! ! D5 D(3,1,10,11) -174.2315 -DE/DX = 0.0 ! ! D6 D(3,1,10,16) 28.1687 -DE/DX = 0.0 ! ! D7 D(4,1,10,11) -1.6473 -DE/DX = 0.0 ! ! D8 D(4,1,10,16) -159.2472 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 167.1043 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -3.6129 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) 66.9662 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) -103.7509 -DE/DX = 0.0 ! ! D13 D(12,2,3,1) -30.468 -DE/DX = 0.0 ! ! D14 D(12,2,3,5) 158.8148 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -64.1942 -DE/DX = 0.0 ! ! D16 D(6,2,7,8) 173.8086 -DE/DX = 0.0 ! ! D17 D(12,2,7,8) 56.0076 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) -150.001 -DE/DX = 0.0 ! ! D19 D(3,2,12,16) 29.3109 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 13.076 -DE/DX = 0.0 ! ! D21 D(6,2,12,16) -167.6121 -DE/DX = 0.0 ! ! D22 D(7,2,12,13) 111.2058 -DE/DX = 0.0 ! ! D23 D(7,2,12,16) -69.4823 -DE/DX = 0.0 ! ! D24 D(2,7,8,9) -105.7128 -DE/DX = 0.0 ! ! D25 D(1,10,16,12) -27.3107 -DE/DX = 0.0 ! ! D26 D(1,10,16,17) 151.7854 -DE/DX = 0.0 ! ! D27 D(11,10,16,12) 174.1782 -DE/DX = 0.0 ! ! D28 D(11,10,16,17) -6.7258 -DE/DX = 0.0 ! ! D29 D(2,12,13,14) 178.8943 -DE/DX = 0.0 ! ! D30 D(2,12,13,15) -1.2263 -DE/DX = 0.0 ! ! D31 D(16,12,13,14) -0.3535 -DE/DX = 0.0 ! ! D32 D(16,12,13,15) 179.5259 -DE/DX = 0.0 ! ! D33 D(2,12,16,10) -0.7109 -DE/DX = 0.0 ! ! D34 D(2,12,16,17) -179.7873 -DE/DX = 0.0 ! ! D35 D(13,12,16,10) 178.5745 -DE/DX = 0.0 ! ! D36 D(13,12,16,17) -0.5019 -DE/DX = 0.0 ! ! D37 D(10,16,17,18) 1.1409 -DE/DX = 0.0 ! ! D38 D(10,16,17,19) -179.4503 -DE/DX = 0.0 ! ! D39 D(12,16,17,18) -179.8379 -DE/DX = 0.0 ! ! D40 D(12,16,17,19) -0.4291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128048 -1.311627 1.573351 2 6 0 -0.983056 -1.332121 -0.556117 3 6 0 -0.522751 -2.036428 0.553901 4 1 0 0.621260 -1.851514 2.382230 5 1 0 -0.525312 -3.120786 0.566994 6 1 0 -1.302114 -1.854395 -1.460148 7 8 0 0.752062 -0.854248 -1.218932 8 16 0 1.627574 0.024472 -0.427288 9 8 0 1.976701 1.395709 -0.606661 10 6 0 0.266036 0.063927 1.458152 11 1 0 0.847582 0.624178 2.190948 12 6 0 -1.414235 0.083125 -0.399959 13 6 0 -2.364794 0.600040 -1.190401 14 1 0 -2.723481 1.616720 -1.103913 15 1 0 -2.850358 0.045345 -1.980520 16 6 0 -0.730192 0.836675 0.684169 17 6 0 -0.995001 2.120101 0.970500 18 1 0 -0.495862 2.667419 1.756489 19 1 0 -1.719814 2.715676 0.436201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402000 0.000000 3 C 1.410019 1.392863 0.000000 4 H 1.090423 3.387843 2.164658 0.000000 5 H 2.170873 2.161071 1.084440 2.494145 0.000000 6 H 3.397363 1.091714 2.167241 4.296888 2.513259 7 O 2.897487 1.917895 2.483069 3.738986 3.155695 8 S 2.834836 2.944881 3.135911 3.524966 3.939056 9 O 3.936958 4.025391 4.401560 4.616833 5.294928 10 C 1.387250 2.750720 2.418956 2.156159 3.400410 11 H 2.155574 3.837278 3.411240 2.493364 4.306602 12 C 2.866692 1.487690 2.489397 3.953055 3.462691 13 C 4.184144 2.458610 3.658780 5.262160 4.507402 14 H 4.886121 3.467683 4.575702 5.947196 5.483415 15 H 4.831384 2.722710 4.021793 5.889295 4.681885 16 C 2.478391 2.511160 2.883526 3.454880 3.964492 17 C 3.660795 3.774723 4.203963 4.514311 5.277340 18 H 4.031825 4.645624 4.855215 4.696836 5.909237 19 H 4.574590 4.232276 4.901969 5.488796 5.958878 6 7 8 9 10 6 H 0.000000 7 O 2.297416 0.000000 8 S 3.630428 1.471519 0.000000 9 O 4.694917 2.633804 1.426308 0.000000 10 C 3.828254 2.871592 2.325989 2.993905 0.000000 11 H 4.908667 3.717815 2.796998 3.113966 1.090443 12 C 2.211460 2.498445 3.042497 3.641984 2.505246 13 C 2.688178 3.439558 4.105194 4.452237 3.771408 14 H 3.767735 4.265948 4.682387 4.731576 4.232323 15 H 2.505365 3.790345 4.739708 5.197256 4.640767 16 C 3.488129 2.945860 2.730214 3.050578 1.479411 17 C 4.668938 4.085657 3.636395 3.441394 2.460867 18 H 5.607459 4.776252 4.032745 3.649012 2.729041 19 H 4.965496 4.646933 4.381004 4.061292 3.466952 11 12 13 14 15 11 H 0.000000 12 C 3.481573 0.000000 13 C 4.664060 1.339986 0.000000 14 H 4.959207 2.135788 1.081562 0.000000 15 H 5.604547 2.135895 1.080623 1.803818 0.000000 16 C 2.192010 1.486972 2.498386 2.789070 3.495980 17 C 2.668780 2.490619 2.975973 2.746676 4.056536 18 H 2.483632 3.488876 4.055999 3.774673 5.136551 19 H 3.747668 2.779004 2.745496 2.141729 3.774829 16 17 18 19 16 C 0.000000 17 C 1.341377 0.000000 18 H 2.134574 1.080035 0.000000 19 H 2.138103 1.079602 1.800985 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 0.217725 -1.282386 1.585805 2 6 0 -0.903194 -1.392131 -0.535775 3 6 0 -0.393566 -2.055833 0.577709 4 1 0 0.748216 -1.782937 2.396391 5 1 0 -0.329342 -3.138117 0.601088 6 1 0 -1.195120 -1.941920 -1.432631 7 8 0 0.795103 -0.815108 -1.214859 8 16 0 1.619796 0.123520 -0.437538 9 8 0 1.882799 1.511782 -0.632256 10 6 0 0.270125 0.097844 1.456650 11 1 0 0.820639 0.699976 2.180140 12 6 0 -1.419632 -0.004582 -0.390100 13 6 0 -2.405068 0.445120 -1.178926 14 1 0 -2.825069 1.438643 -1.099634 15 1 0 -2.860482 -0.146134 -1.960439 16 6 0 -0.776528 0.800239 0.682171 17 6 0 -1.117999 2.067731 0.958128 18 1 0 -0.648608 2.652417 1.735489 19 1 0 -1.881372 2.612341 0.423150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954083 1.1016432 0.9365242 ********************************************************************** 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 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005673 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877266 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339782 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833274 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856824 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610830 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.830057 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.612422 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.345790 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832230 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021870 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838875 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843402 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.930406 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358025 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838985 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.005673 2 C 0.122734 3 C -0.339782 4 H 0.136609 5 H 0.166726 6 H 0.143176 7 O -0.610830 8 S 1.169943 9 O -0.612422 10 C -0.345790 11 H 0.167770 12 C -0.021870 13 C -0.319849 14 H 0.161125 15 H 0.156598 16 C 0.069594 17 C -0.358025 18 H 0.161015 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C 0.265910 3 C -0.173056 7 O -0.610830 8 S 1.169943 9 O -0.612422 10 C -0.178020 12 C -0.021870 13 C -0.002127 16 C 0.069594 17 C -0.038058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6154 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495552527438D+02 E-N=-6.274442474967D+02 KE=-3.453929481328D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|XY3513|29-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.1280479797,-1.3116272205,1.5 733511668|C,-0.9830557842,-1.3321207482,-0.5561166054|C,-0.5227511727, -2.0364278622,0.5539009126|H,0.6212600417,-1.8515142951,2.3822301224|H ,-0.5253122244,-3.1207857693,0.5669942893|H,-1.3021141073,-1.854394757 ,-1.4601476858|O,0.7520620707,-0.8542481393,-1.2189317524|S,1.62757351 84,0.0244717529,-0.4272882266|O,1.9767010142,1.3957089353,-0.606660556 6|C,0.2660364828,0.0639272416,1.4581516372|H,0.8475818137,0.6241783565 ,2.1909478179|C,-1.4142350673,0.0831250646,-0.3999590664|C,-2.36479367 88,0.600039832,-1.1904011316|H,-2.7234806188,1.6167201419,-1.103913156 3|H,-2.8503580333,0.0453445078,-1.9805196919|C,-0.7301915913,0.8366747 599,0.6841690408|C,-0.9950005209,2.1201005306,0.9705002758|H,-0.495861 5295,2.6674190785,1.7564887067|H,-1.7198135927,2.7156755899,0.43620090 34||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.214e-009|RM SF=3.177e-006|Dipole=-0.2716608,-0.4138768,0.5783322|PG=C01 [X(C8H8O2S 1)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 12:41:31 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1280479797,-1.3116272205,1.5733511668 C,0,-0.9830557842,-1.3321207482,-0.5561166054 C,0,-0.5227511727,-2.0364278622,0.5539009126 H,0,0.6212600417,-1.8515142951,2.3822301224 H,0,-0.5253122244,-3.1207857693,0.5669942893 H,0,-1.3021141073,-1.854394757,-1.4601476858 O,0,0.7520620707,-0.8542481393,-1.2189317524 S,0,1.6275735184,0.0244717529,-0.4272882266 O,0,1.9767010142,1.3957089353,-0.6066605566 C,0,0.2660364828,0.0639272416,1.4581516372 H,0,0.8475818137,0.6241783565,2.1909478179 C,0,-1.4142350673,0.0831250646,-0.3999590664 C,0,-2.3647936788,0.600039832,-1.1904011316 H,0,-2.7234806188,1.6167201419,-1.1039131563 H,0,-2.8503580333,0.0453445078,-1.9805196919 C,0,-0.7301915913,0.8366747599,0.6841690408 C,0,-0.9950005209,2.1201005306,0.9705002758 H,0,-0.4958615295,2.6674190785,1.7564887067 H,0,-1.7198135927,2.7156755899,0.4362009034 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.9179 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4715 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.4263 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.4794 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.34 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.487 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3414 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.08 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 119.3791 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.7076 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 120.5009 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 120.9711 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 95.879 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 119.5486 calculate D2E/DX2 analytically ! ! A7 A(6,2,7) 95.5907 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 117.2142 calculate D2E/DX2 analytically ! ! A9 A(7,2,12) 93.5233 calculate D2E/DX2 analytically ! ! A10 A(1,3,2) 117.9559 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 120.4215 calculate D2E/DX2 analytically ! ! A12 A(2,3,5) 120.9612 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 120.0753 calculate D2E/DX2 analytically ! ! A14 A(7,8,9) 130.6982 calculate D2E/DX2 analytically ! ! A15 A(1,10,11) 120.4439 calculate D2E/DX2 analytically ! ! A16 A(1,10,16) 119.6298 calculate D2E/DX2 analytically ! ! A17 A(11,10,16) 116.2533 calculate D2E/DX2 analytically ! ! A18 A(2,12,13) 120.7077 calculate D2E/DX2 analytically ! ! A19 A(2,12,16) 115.169 calculate D2E/DX2 analytically ! ! A20 A(13,12,16) 124.1194 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 123.4155 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 123.5073 calculate D2E/DX2 analytically ! ! A23 A(14,13,15) 113.0771 calculate D2E/DX2 analytically ! ! A24 A(10,16,12) 115.2463 calculate D2E/DX2 analytically ! ! A25 A(10,16,17) 121.4014 calculate D2E/DX2 analytically ! ! A26 A(12,16,17) 123.3457 calculate D2E/DX2 analytically ! ! A27 A(16,17,18) 123.2968 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 123.6918 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0091 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -171.3827 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,5) -0.6134 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,2) 1.2851 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 172.0544 calculate D2E/DX2 analytically ! ! D5 D(3,1,10,11) -174.2315 calculate D2E/DX2 analytically ! ! D6 D(3,1,10,16) 28.1687 calculate D2E/DX2 analytically ! ! D7 D(4,1,10,11) -1.6473 calculate D2E/DX2 analytically ! ! D8 D(4,1,10,16) -159.2472 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,1) 167.1043 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) -3.6129 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,1) 66.9662 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,5) -103.7509 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,1) -30.468 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,5) 158.8148 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) -64.1942 calculate D2E/DX2 analytically ! ! D16 D(6,2,7,8) 173.8086 calculate D2E/DX2 analytically ! ! D17 D(12,2,7,8) 56.0076 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,13) -150.001 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,16) 29.3109 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,13) 13.076 calculate D2E/DX2 analytically ! ! D21 D(6,2,12,16) -167.6121 calculate D2E/DX2 analytically ! ! D22 D(7,2,12,13) 111.2058 calculate D2E/DX2 analytically ! ! D23 D(7,2,12,16) -69.4823 calculate D2E/DX2 analytically ! ! D24 D(2,7,8,9) -105.7128 calculate D2E/DX2 analytically ! ! D25 D(1,10,16,12) -27.3107 calculate D2E/DX2 analytically ! ! D26 D(1,10,16,17) 151.7854 calculate D2E/DX2 analytically ! ! D27 D(11,10,16,12) 174.1782 calculate D2E/DX2 analytically ! ! D28 D(11,10,16,17) -6.7258 calculate D2E/DX2 analytically ! ! D29 D(2,12,13,14) 178.8943 calculate D2E/DX2 analytically ! ! D30 D(2,12,13,15) -1.2263 calculate D2E/DX2 analytically ! ! D31 D(16,12,13,14) -0.3535 calculate D2E/DX2 analytically ! ! D32 D(16,12,13,15) 179.5259 calculate D2E/DX2 analytically ! ! D33 D(2,12,16,10) -0.7109 calculate D2E/DX2 analytically ! ! D34 D(2,12,16,17) -179.7873 calculate D2E/DX2 analytically ! ! D35 D(13,12,16,10) 178.5745 calculate D2E/DX2 analytically ! ! D36 D(13,12,16,17) -0.5019 calculate D2E/DX2 analytically ! ! D37 D(10,16,17,18) 1.1409 calculate D2E/DX2 analytically ! ! D38 D(10,16,17,19) -179.4503 calculate D2E/DX2 analytically ! ! D39 D(12,16,17,18) -179.8379 calculate D2E/DX2 analytically ! ! D40 D(12,16,17,19) -0.4291 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 0.128048 -1.311627 1.573351 2 6 0 -0.983056 -1.332121 -0.556117 3 6 0 -0.522751 -2.036428 0.553901 4 1 0 0.621260 -1.851514 2.382230 5 1 0 -0.525312 -3.120786 0.566994 6 1 0 -1.302114 -1.854395 -1.460148 7 8 0 0.752062 -0.854248 -1.218932 8 16 0 1.627574 0.024472 -0.427288 9 8 0 1.976701 1.395709 -0.606661 10 6 0 0.266036 0.063927 1.458152 11 1 0 0.847582 0.624178 2.190948 12 6 0 -1.414235 0.083125 -0.399959 13 6 0 -2.364794 0.600040 -1.190401 14 1 0 -2.723481 1.616720 -1.103913 15 1 0 -2.850358 0.045345 -1.980520 16 6 0 -0.730192 0.836675 0.684169 17 6 0 -0.995001 2.120101 0.970500 18 1 0 -0.495862 2.667419 1.756489 19 1 0 -1.719814 2.715676 0.436201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.402000 0.000000 3 C 1.410019 1.392863 0.000000 4 H 1.090423 3.387843 2.164658 0.000000 5 H 2.170873 2.161071 1.084440 2.494145 0.000000 6 H 3.397363 1.091714 2.167241 4.296888 2.513259 7 O 2.897487 1.917895 2.483069 3.738986 3.155695 8 S 2.834836 2.944881 3.135911 3.524966 3.939056 9 O 3.936958 4.025391 4.401560 4.616833 5.294928 10 C 1.387250 2.750720 2.418956 2.156159 3.400410 11 H 2.155574 3.837278 3.411240 2.493364 4.306602 12 C 2.866692 1.487690 2.489397 3.953055 3.462691 13 C 4.184144 2.458610 3.658780 5.262160 4.507402 14 H 4.886121 3.467683 4.575702 5.947196 5.483415 15 H 4.831384 2.722710 4.021793 5.889295 4.681885 16 C 2.478391 2.511160 2.883526 3.454880 3.964492 17 C 3.660795 3.774723 4.203963 4.514311 5.277340 18 H 4.031825 4.645624 4.855215 4.696836 5.909237 19 H 4.574590 4.232276 4.901969 5.488796 5.958878 6 7 8 9 10 6 H 0.000000 7 O 2.297416 0.000000 8 S 3.630428 1.471519 0.000000 9 O 4.694917 2.633804 1.426308 0.000000 10 C 3.828254 2.871592 2.325989 2.993905 0.000000 11 H 4.908667 3.717815 2.796998 3.113966 1.090443 12 C 2.211460 2.498445 3.042497 3.641984 2.505246 13 C 2.688178 3.439558 4.105194 4.452237 3.771408 14 H 3.767735 4.265948 4.682387 4.731576 4.232323 15 H 2.505365 3.790345 4.739708 5.197256 4.640767 16 C 3.488129 2.945860 2.730214 3.050578 1.479411 17 C 4.668938 4.085657 3.636395 3.441394 2.460867 18 H 5.607459 4.776252 4.032745 3.649012 2.729041 19 H 4.965496 4.646933 4.381004 4.061292 3.466952 11 12 13 14 15 11 H 0.000000 12 C 3.481573 0.000000 13 C 4.664060 1.339986 0.000000 14 H 4.959207 2.135788 1.081562 0.000000 15 H 5.604547 2.135895 1.080623 1.803818 0.000000 16 C 2.192010 1.486972 2.498386 2.789070 3.495980 17 C 2.668780 2.490619 2.975973 2.746676 4.056536 18 H 2.483632 3.488876 4.055999 3.774673 5.136551 19 H 3.747668 2.779004 2.745496 2.141729 3.774829 16 17 18 19 16 C 0.000000 17 C 1.341377 0.000000 18 H 2.134574 1.080035 0.000000 19 H 2.138103 1.079602 1.800985 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 0.217725 -1.282386 1.585805 2 6 0 -0.903194 -1.392131 -0.535775 3 6 0 -0.393566 -2.055833 0.577709 4 1 0 0.748216 -1.782937 2.396391 5 1 0 -0.329342 -3.138117 0.601088 6 1 0 -1.195120 -1.941920 -1.432631 7 8 0 0.795103 -0.815108 -1.214859 8 16 0 1.619796 0.123520 -0.437538 9 8 0 1.882799 1.511782 -0.632256 10 6 0 0.270125 0.097844 1.456650 11 1 0 0.820639 0.699976 2.180140 12 6 0 -1.419632 -0.004582 -0.390100 13 6 0 -2.405068 0.445120 -1.178926 14 1 0 -2.825069 1.438643 -1.099634 15 1 0 -2.860482 -0.146134 -1.960439 16 6 0 -0.776528 0.800239 0.682171 17 6 0 -1.117999 2.067731 0.958128 18 1 0 -0.648608 2.652417 1.735489 19 1 0 -1.881372 2.612341 0.423150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954083 1.1016432 0.9365242 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 349.5552527438 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: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\computational\YXZ_EXTENSION_TS.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) = 0.953540741665E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-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 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005673 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877266 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.339782 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.833274 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856824 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610830 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.830057 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.612422 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.345790 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832230 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021870 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319849 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838875 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843402 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.930407 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358025 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838985 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841049 Mulliken charges: 1 1 C -0.005673 2 C 0.122734 3 C -0.339782 4 H 0.136609 5 H 0.166726 6 H 0.143176 7 O -0.610830 8 S 1.169943 9 O -0.612422 10 C -0.345790 11 H 0.167770 12 C -0.021870 13 C -0.319849 14 H 0.161125 15 H 0.156598 16 C 0.069593 17 C -0.358025 18 H 0.161015 19 H 0.158951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C 0.265910 3 C -0.173056 7 O -0.610830 8 S 1.169943 9 O -0.612422 10 C -0.178020 12 C -0.021870 13 C -0.002127 16 C 0.069593 17 C -0.038058 APT charges: 1 1 C 0.315968 2 C 0.317534 3 C -0.749229 4 H 0.156106 5 H 0.217134 6 H 0.142621 7 O -0.518495 8 S 1.197220 9 O -0.678052 10 C -0.604724 11 H 0.180117 12 C -0.021342 13 C -0.384171 14 H 0.162698 15 H 0.211953 16 C 0.124549 17 C -0.441906 18 H 0.213622 19 H 0.158401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472075 2 C 0.460154 3 C -0.532095 7 O -0.518495 8 S 1.197220 9 O -0.678052 10 C -0.424608 12 C -0.021342 13 C -0.009520 16 C 0.124549 17 C -0.069883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6154 Y= -1.0779 Z= 1.4845 Tot= 1.9350 N-N= 3.495552527438D+02 E-N=-6.274442474720D+02 KE=-3.453929481389D+01 Exact polarizability: 93.828 11.182 130.088 19.072 6.235 92.228 Approx polarizability: 69.726 17.886 123.313 17.776 5.517 75.233 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 --- -482.8187 -1.5774 -1.3126 -0.0437 0.0504 0.4224 Low frequencies --- 1.9724 53.3863 97.5776 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9014550 14.0358320 46.6114088 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 -- -482.8187 53.3863 97.5776 Red. masses -- 9.3139 4.0847 6.4758 Frc consts -- 1.2792 0.0069 0.0363 IR Inten -- 36.8297 0.2383 1.9933 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 0.45 0.19 -0.24 0.02 0.00 -0.06 -0.02 0.01 0.03 3 6 0.07 0.02 0.07 0.02 -0.01 -0.07 0.05 0.06 0.03 4 1 -0.22 0.06 0.16 -0.07 -0.02 -0.01 0.13 0.16 -0.03 5 1 -0.28 0.01 0.07 0.07 -0.01 -0.10 0.07 0.07 0.07 6 1 0.31 0.08 -0.14 0.06 0.03 -0.08 -0.03 -0.03 0.06 7 8 -0.36 -0.13 0.14 0.00 0.09 -0.02 -0.10 0.09 -0.08 8 16 -0.07 -0.02 0.13 0.02 0.01 0.04 0.03 -0.06 -0.05 9 8 -0.04 -0.01 -0.01 0.13 0.00 0.14 0.41 -0.12 0.07 10 6 0.24 0.05 -0.29 -0.05 -0.01 -0.01 0.02 0.11 -0.07 11 1 0.11 -0.02 -0.13 -0.08 -0.02 0.03 0.04 0.16 -0.13 12 6 0.02 0.04 -0.02 -0.07 -0.04 0.02 -0.06 0.00 0.00 13 6 -0.02 -0.02 0.01 -0.25 -0.14 0.19 -0.07 -0.05 -0.02 14 1 -0.11 -0.06 0.09 -0.35 -0.19 0.28 -0.10 -0.06 -0.04 15 1 0.03 0.00 -0.03 -0.32 -0.17 0.25 -0.04 -0.07 -0.01 16 6 0.01 0.02 0.00 0.01 0.01 -0.07 -0.11 0.02 0.01 17 6 -0.01 0.00 0.02 0.15 0.08 -0.21 -0.32 -0.06 0.14 18 1 0.01 0.01 0.00 0.21 0.12 -0.28 -0.38 -0.05 0.17 19 1 -0.05 -0.01 0.06 0.21 0.10 -0.28 -0.45 -0.16 0.24 4 5 6 A A A Frequencies -- 146.6826 181.2518 222.1826 Red. masses -- 6.8155 10.3151 5.5502 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2173 0.3200 14.9055 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 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 3 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 4 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 5 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 6 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 7 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 8 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 9 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 10 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 11 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 12 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 13 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 14 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 15 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 16 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 17 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 18 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 19 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 7 8 9 A A A Frequencies -- 252.8400 296.5464 327.8684 Red. masses -- 4.6266 11.4260 3.0712 Frc consts -- 0.1743 0.5920 0.1945 IR Inten -- 13.9106 40.5946 16.2953 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 3 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 4 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 5 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 6 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 7 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 8 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 9 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 10 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 11 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 12 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 13 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 14 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 15 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 16 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 17 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 18 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 19 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.19 -0.27 -0.37 10 11 12 A A A Frequencies -- 335.0023 401.4642 427.4398 Red. masses -- 7.2741 2.5834 3.0207 Frc consts -- 0.4810 0.2453 0.3252 IR Inten -- 72.0509 0.0321 2.6788 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 0.01 0.09 0.01 0.02 -0.06 0.00 -0.05 -0.02 0.01 3 6 -0.01 -0.02 -0.03 0.16 0.02 0.00 0.05 0.01 -0.03 4 1 0.19 -0.05 -0.16 -0.27 0.14 0.28 0.11 -0.02 -0.05 5 1 0.00 -0.02 -0.12 0.40 0.03 -0.05 0.10 0.02 -0.05 6 1 -0.01 0.11 -0.01 0.07 -0.12 0.03 -0.16 -0.08 0.08 7 8 -0.16 -0.08 0.30 -0.01 -0.01 0.02 -0.12 0.02 0.12 8 16 0.21 0.01 -0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 9 8 -0.01 0.08 0.07 0.00 0.01 0.01 -0.02 -0.01 0.00 10 6 -0.15 -0.03 0.06 -0.04 0.03 -0.05 -0.05 -0.01 0.10 11 1 -0.15 -0.05 0.07 -0.09 0.11 -0.07 -0.17 0.00 0.19 12 6 -0.15 0.04 0.07 -0.11 -0.08 -0.06 0.14 0.07 -0.18 13 6 -0.03 -0.11 -0.16 -0.06 0.13 -0.02 -0.06 -0.02 0.01 14 1 -0.21 -0.19 -0.31 0.15 0.21 0.11 0.09 0.05 -0.14 15 1 0.26 -0.23 -0.25 -0.21 0.30 -0.05 -0.38 -0.19 0.32 16 6 -0.16 0.00 0.11 -0.06 -0.07 -0.11 0.17 0.04 -0.16 17 6 0.08 0.08 0.06 0.10 -0.07 0.07 -0.01 -0.05 0.04 18 1 0.24 0.02 0.02 0.32 -0.24 0.07 -0.36 -0.24 0.39 19 1 0.17 0.21 0.08 0.07 0.10 0.30 0.17 0.05 -0.12 13 14 15 A A A Frequencies -- 455.3221 490.9870 550.0960 Red. masses -- 2.7435 3.6159 3.3720 Frc consts -- 0.3351 0.5136 0.6012 IR Inten -- 7.1864 3.2492 3.2725 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 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 3 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 4 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 5 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 6 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 7 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 8 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 9 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 10 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 11 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 12 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 13 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 14 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 15 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 16 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 17 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 18 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 19 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 16 17 18 A A A Frequencies -- 596.8293 603.7271 720.9644 Red. masses -- 1.1844 1.4058 3.5495 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4581 5.3258 5.5952 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 -0.05 -0.02 0.00 -0.02 0.00 0.07 0.07 0.03 0.02 3 6 0.02 0.02 -0.02 0.04 -0.05 0.02 -0.04 -0.05 0.02 4 1 -0.11 0.02 0.05 -0.01 0.00 0.07 0.06 0.02 -0.09 5 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 -0.10 -0.05 0.05 6 1 -0.09 -0.02 0.01 -0.13 -0.04 0.13 0.32 0.15 -0.14 7 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.03 8 16 0.00 0.00 0.00 0.00 0.00 0.00 -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 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 -0.02 0.03 0.07 11 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 -0.27 -0.03 0.31 12 6 0.00 -0.01 0.01 0.05 0.06 -0.07 -0.24 -0.09 0.20 13 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.03 -0.03 14 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 -0.06 0.00 0.00 15 1 0.24 0.09 -0.20 0.37 0.21 -0.38 0.30 0.16 -0.31 16 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 0.22 0.08 -0.20 17 6 0.01 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.03 0.01 18 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 -0.30 -0.17 0.30 19 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 0.03 -0.02 -0.03 19 20 21 A A A Frequencies -- 779.3192 823.6066 840.7450 Red. masses -- 1.4029 5.1097 2.8439 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2493 0.7725 1.6236 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 0.03 0.00 0.01 -0.08 -0.03 -0.18 0.01 -0.15 -0.07 3 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 0.06 -0.05 -0.02 4 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 -0.22 -0.12 0.13 5 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 -0.30 -0.07 0.31 6 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 0.17 -0.21 -0.08 7 8 0.02 0.07 0.08 0.00 0.01 0.03 0.03 0.04 0.03 8 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 9 8 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 10 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 0.12 -0.01 0.11 11 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 0.28 -0.10 0.06 12 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 -0.09 -0.04 -0.10 13 6 0.00 0.00 -0.01 0.10 -0.08 0.06 -0.12 0.01 -0.12 14 1 -0.03 -0.01 0.05 0.27 0.00 0.16 0.01 0.07 0.04 15 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 -0.29 0.25 -0.18 16 6 0.01 0.02 -0.01 0.00 0.12 -0.12 0.04 0.10 0.09 17 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 0.15 0.07 18 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 -0.21 0.39 -0.01 19 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 -0.05 -0.04 -0.09 22 23 24 A A A Frequencies -- 856.1265 916.8232 947.1527 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6259 2.7875 7.9030 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 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 3 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 4 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 5 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 6 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 7 8 0.10 0.15 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 8 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 9 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 10 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 11 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 12 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 13 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 14 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 15 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 16 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 17 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 18 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 19 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 25 26 27 A A A Frequencies -- 949.8972 980.5331 989.3743 Red. masses -- 1.5537 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4811 2.6688 47.8318 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 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 4 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 5 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 6 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 7 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 8 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 9 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 10 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 11 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 12 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 13 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 14 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 15 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 16 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 17 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 18 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 19 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5603 1039.6171 1138.6171 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0619 102.9137 7.8812 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 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 4 1 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.11 0.05 0.10 5 1 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 6 1 0.04 0.01 -0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 0.04 11 1 -0.06 -0.01 0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 12 6 0.02 0.01 -0.02 0.04 0.02 -0.03 0.01 0.02 0.01 13 6 -0.04 -0.02 0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 14 1 0.16 0.08 -0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 15 1 0.14 0.08 -0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 16 6 -0.04 -0.02 0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 17 6 0.11 0.05 -0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 18 1 -0.44 -0.22 0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 19 1 -0.45 -0.20 0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 31 32 33 A A A Frequencies -- 1146.1851 1168.0745 1182.6668 Red. masses -- 1.4809 9.6170 1.0942 Frc consts -- 1.1463 7.7309 0.9017 IR Inten -- 31.9671 180.9337 7.8247 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 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.02 0.00 -0.03 3 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 4 1 0.14 0.45 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 5 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 6 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 7 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 8 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 9 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 10 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 11 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 12 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 13 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 14 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 15 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 16 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 17 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 18 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 19 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 34 35 36 A A A Frequencies -- 1243.9531 1305.8648 1328.8546 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6716 15.7659 19.1430 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 0.01 0.02 0.04 -0.02 0.09 0.00 -0.01 -0.01 -0.04 3 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 -0.01 -0.04 -0.01 4 1 0.02 0.04 0.02 0.13 0.39 0.15 0.02 -0.01 0.03 5 1 -0.02 0.02 -0.02 0.19 0.01 0.40 0.02 -0.03 0.02 6 1 -0.25 0.55 -0.21 0.07 -0.14 0.10 0.06 -0.16 0.04 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.03 0.01 0.02 0.05 -0.05 0.05 0.02 0.03 0.02 11 1 0.30 -0.56 0.27 -0.05 0.17 -0.06 0.09 -0.11 0.08 12 6 0.01 -0.11 -0.06 -0.02 -0.05 -0.04 -0.02 0.08 0.02 13 6 0.01 0.03 0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 14 1 -0.07 -0.02 -0.08 0.19 0.07 0.23 0.32 0.12 0.40 15 1 0.11 -0.11 0.05 0.24 -0.30 0.09 0.25 -0.34 0.09 16 6 -0.08 0.00 -0.08 -0.03 -0.02 -0.04 -0.06 0.03 -0.05 17 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 0.03 0.02 18 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 0.25 -0.32 0.11 19 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 -0.10 -0.41 -0.31 37 38 39 A A A Frequencies -- 1344.5219 1371.1348 1433.9735 Red. masses -- 1.3759 2.4256 4.2646 Frc consts -- 1.4654 2.6867 5.1666 IR Inten -- 4.7606 26.3477 10.1399 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 0.19 2 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 4 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 5 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 6 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 11 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 12 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 13 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 14 1 -0.28 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 15 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 16 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 17 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 18 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 19 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 40 41 42 A A A Frequencies -- 1491.2138 1600.3833 1761.1679 Red. masses -- 9.7057 8.6316 9.9172 Frc consts -- 12.7162 13.0253 18.1234 IR Inten -- 233.3297 50.8404 3.2499 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 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.02 -0.01 3 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 4 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 5 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 6 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 7 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 8 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 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 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 11 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 12 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 13 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 14 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 15 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 16 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 17 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 18 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 19 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 43 44 45 A A A Frequencies -- 1767.6252 2723.0396 2728.1419 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0442 4.7818 4.8015 IR Inten -- 3.6834 37.0357 40.8662 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 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.03 5 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 6 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 0.06 0.07 0.08 12 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 -0.01 0.00 14 1 -0.09 0.27 0.03 -0.31 0.65 0.02 -0.03 0.07 0.00 15 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 0.03 0.04 0.05 16 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 0.06 0.00 0.06 18 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 -0.26 -0.40 -0.47 19 1 0.07 -0.05 0.05 0.05 -0.04 0.04 -0.50 0.40 -0.33 46 47 48 A A A Frequencies -- 2736.1241 2743.3498 2753.0307 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1887 23.7563 127.2290 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 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 5 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 6 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 11 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 15 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 49 50 51 A A A Frequencies -- 2771.0390 2779.5102 2788.2664 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3909 220.5061 122.7696 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 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 5 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 6 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 14 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 15 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 18 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 19 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 -0.43 0.30 -0.30 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1393.183331638.226611927.06298 X 0.99024 -0.11599 0.07726 Y 0.11447 0.99314 0.02386 Z -0.07950 -0.01478 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29541 1.10164 0.93652 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.1 (Joules/Mol) 82.37001 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.39 211.04 260.78 319.67 (Kelvin) 363.78 426.66 471.73 481.99 577.62 614.99 655.11 706.42 791.46 858.70 868.63 1037.31 1121.27 1184.98 1209.64 1231.77 1319.10 1362.74 1366.69 1410.77 1423.49 1479.87 1495.78 1638.21 1649.10 1680.60 1701.59 1789.77 1878.85 1911.92 1934.46 1972.75 2063.17 2145.52 2302.59 2533.92 2543.22 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 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 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 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 0.115986D-43 -43.935595 -101.165447 Total V=0 0.276675D+17 16.441970 37.859035 Vib (Bot) 0.180470D-57 -57.743595 -132.959541 Vib (Bot) 1 0.387089D+01 0.587811 1.353486 Vib (Bot) 2 0.210420D+01 0.323087 0.743935 Vib (Bot) 3 0.138368D+01 0.141034 0.324743 Vib (Bot) 4 0.110765D+01 0.044403 0.102242 Vib (Bot) 5 0.889458D+00 -0.050875 -0.117143 Vib (Bot) 6 0.770875D+00 -0.113016 -0.260230 Vib (Bot) 7 0.642546D+00 -0.192096 -0.442316 Vib (Bot) 8 0.570627D+00 -0.243648 -0.561019 Vib (Bot) 9 0.556021D+00 -0.254908 -0.586948 Vib (Bot) 10 0.443490D+00 -0.353117 -0.813081 Vib (Bot) 11 0.408446D+00 -0.388865 -0.895395 Vib (Bot) 12 0.374997D+00 -0.425972 -0.980837 Vib (Bot) 13 0.337408D+00 -0.471844 -1.086461 Vib (Bot) 14 0.285256D+00 -0.544766 -1.254369 Vib (Bot) 15 0.251004D+00 -0.600319 -1.382287 Vib (Bot) 16 0.246381D+00 -0.608392 -1.400875 Vib (V=0) 0.430497D+03 2.633970 6.064941 Vib (V=0) 1 0.440305D+01 0.643754 1.482298 Vib (V=0) 2 0.266279D+01 0.425337 0.979374 Vib (V=0) 3 0.197124D+01 0.294740 0.678665 Vib (V=0) 4 0.171527D+01 0.234333 0.539573 Vib (V=0) 5 0.152036D+01 0.181947 0.418947 Vib (V=0) 6 0.141883D+01 0.151930 0.349832 Vib (V=0) 7 0.131417D+01 0.118650 0.273202 Vib (V=0) 8 0.125869D+01 0.099920 0.230074 Vib (V=0) 9 0.124777D+01 0.096135 0.221358 Vib (V=0) 10 0.116834D+01 0.067571 0.155587 Vib (V=0) 11 0.114562D+01 0.059042 0.135948 Vib (V=0) 12 0.112500D+01 0.051152 0.117781 Vib (V=0) 13 0.110320D+01 0.042652 0.098211 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057766 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750733D+06 5.875485 13.528805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003555 -0.000007354 -0.000002261 2 6 -0.000004596 0.000002023 -0.000005602 3 6 0.000003507 0.000001564 0.000006882 4 1 -0.000000865 0.000000054 0.000000438 5 1 0.000000028 0.000000244 0.000000173 6 1 -0.000001949 -0.000001594 0.000000904 7 8 -0.000006396 -0.000001806 0.000002331 8 16 0.000015024 0.000004551 -0.000001050 9 8 -0.000001826 0.000003886 -0.000000486 10 6 0.000000358 -0.000001865 0.000001045 11 1 -0.000001726 0.000000169 0.000001396 12 6 0.000002153 0.000000327 -0.000004387 13 6 -0.000002261 -0.000001113 0.000003411 14 1 0.000000234 0.000000047 0.000000143 15 1 0.000000051 -0.000000055 -0.000000067 16 6 0.000000637 0.000001507 -0.000000563 17 6 0.000000933 -0.000000477 -0.000002191 18 1 0.000000087 0.000000015 0.000000057 19 1 0.000000163 -0.000000123 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015024 RMS 0.000003177 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024827 RMS 0.000003788 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 --- -0.07494 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 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 0.22377 0.25907 0.26451 0.26827 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28525 0.36632 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53859 0.62496 0.75611 0.76645 Eigenvalues --- 0.81675 Eigenvectors required to have negative eigenvalues: R6 R9 D25 D6 R1 1 0.76463 -0.23249 0.18913 -0.18351 0.16936 D8 R4 R3 D13 D26 1 -0.16462 -0.16223 -0.15557 0.15017 0.14114 Angle between quadratic step and forces= 79.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042689 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 -0.00001 0.00000 -0.00001 -0.00001 2.66454 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R3 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R4 2.63213 0.00000 0.00000 0.00001 0.00001 2.63214 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62430 0.00001 0.00000 -0.00005 -0.00005 3.62425 R7 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R8 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R9 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 R10 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R11 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R12 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R13 2.53221 0.00000 0.00000 0.00000 0.00000 2.53220 R14 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R18 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R19 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 A1 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A2 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A3 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A4 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A5 1.67340 0.00001 0.00000 -0.00001 -0.00001 1.67340 A6 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A7 1.66837 0.00000 0.00000 0.00004 0.00004 1.66841 A8 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A9 1.63229 -0.00001 0.00000 0.00007 0.00007 1.63235 A10 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A11 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A12 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A13 2.09571 0.00002 0.00000 0.00012 0.00012 2.09583 A14 2.28111 0.00000 0.00000 -0.00003 -0.00003 2.28108 A15 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A16 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A17 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A18 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A19 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A20 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A21 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A24 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A25 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A26 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A27 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A28 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A29 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 D1 -2.99119 0.00000 0.00000 -0.00012 -0.00012 -2.99131 D2 -0.01071 0.00000 0.00000 -0.00010 -0.00010 -0.01080 D3 0.02243 0.00000 0.00000 -0.00010 -0.00010 0.02233 D4 3.00292 0.00000 0.00000 -0.00008 -0.00008 3.00284 D5 -3.04091 0.00000 0.00000 -0.00004 -0.00004 -3.04095 D6 0.49164 0.00000 0.00000 -0.00008 -0.00008 0.49156 D7 -0.02875 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D8 -2.77939 0.00000 0.00000 -0.00006 -0.00006 -2.77944 D9 2.91652 0.00000 0.00000 0.00005 0.00005 2.91657 D10 -0.06306 0.00000 0.00000 0.00003 0.00003 -0.06303 D11 1.16878 0.00000 0.00000 0.00002 0.00002 1.16880 D12 -1.81080 0.00000 0.00000 -0.00001 -0.00001 -1.81080 D13 -0.53177 0.00000 0.00000 -0.00005 -0.00005 -0.53181 D14 2.77184 0.00000 0.00000 -0.00007 -0.00007 2.77177 D15 -1.12040 0.00000 0.00000 0.00003 0.00003 -1.12037 D16 3.03353 0.00000 0.00000 0.00002 0.00002 3.03355 D17 0.97752 0.00000 0.00000 -0.00001 -0.00001 0.97750 D18 -2.61801 0.00000 0.00000 0.00053 0.00053 -2.61748 D19 0.51157 0.00000 0.00000 0.00038 0.00038 0.51195 D20 0.22822 0.00000 0.00000 0.00043 0.00043 0.22865 D21 -2.92538 0.00000 0.00000 0.00028 0.00028 -2.92510 D22 1.94091 0.00000 0.00000 0.00051 0.00051 1.94142 D23 -1.21269 0.00000 0.00000 0.00036 0.00036 -1.21234 D24 -1.84504 0.00000 0.00000 0.00009 0.00009 -1.84495 D25 -0.47666 0.00000 0.00000 0.00041 0.00041 -0.47625 D26 2.64915 0.00000 0.00000 0.00048 0.00048 2.64963 D27 3.03998 0.00000 0.00000 0.00037 0.00037 3.04035 D28 -0.11739 0.00000 0.00000 0.00044 0.00044 -0.11695 D29 3.12229 0.00000 0.00000 -0.00012 -0.00012 3.12218 D30 -0.02140 0.00000 0.00000 -0.00013 -0.00013 -0.02153 D31 -0.00617 0.00000 0.00000 0.00005 0.00005 -0.00612 D32 3.13332 0.00000 0.00000 0.00004 0.00004 3.13336 D33 -0.01241 0.00000 0.00000 -0.00053 -0.00053 -0.01294 D34 -3.13788 0.00000 0.00000 -0.00060 -0.00060 -3.13848 D35 3.11671 0.00000 0.00000 -0.00069 -0.00069 3.11602 D36 -0.00876 0.00000 0.00000 -0.00076 -0.00076 -0.00952 D37 0.01991 0.00000 0.00000 -0.00006 -0.00006 0.01985 D38 -3.13200 0.00000 0.00000 -0.00008 -0.00008 -3.13208 D39 -3.13876 0.00000 0.00000 0.00001 0.00001 -3.13875 D40 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-6.460140D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.41 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,7) 1.9179 -DE/DX = 0.0 ! ! R7 R(2,12) 1.4877 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0844 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4715 -DE/DX = 0.0 ! ! R10 R(8,9) 1.4263 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,16) 1.4794 -DE/DX = 0.0 ! ! R13 R(12,13) 1.34 -DE/DX = 0.0 ! ! R14 R(12,16) 1.487 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0816 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0806 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3414 -DE/DX = 0.0 ! ! R18 R(17,18) 1.08 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0796 -DE/DX = 0.0 ! ! A1 A(3,1,4) 119.3791 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.7076 -DE/DX = 0.0 ! ! A3 A(4,1,10) 120.5009 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.9711 -DE/DX = 0.0 ! ! A5 A(3,2,7) 95.879 -DE/DX = 0.0 ! ! A6 A(3,2,12) 119.5486 -DE/DX = 0.0 ! ! A7 A(6,2,7) 95.5907 -DE/DX = 0.0 ! ! A8 A(6,2,12) 117.2142 -DE/DX = 0.0 ! ! A9 A(7,2,12) 93.5233 -DE/DX = 0.0 ! ! A10 A(1,3,2) 117.9559 -DE/DX = 0.0 ! ! A11 A(1,3,5) 120.4215 -DE/DX = 0.0 ! ! A12 A(2,3,5) 120.9612 -DE/DX = 0.0 ! ! A13 A(2,7,8) 120.0753 -DE/DX = 0.0 ! ! A14 A(7,8,9) 130.6982 -DE/DX = 0.0 ! ! A15 A(1,10,11) 120.4439 -DE/DX = 0.0 ! ! A16 A(1,10,16) 119.6298 -DE/DX = 0.0 ! ! A17 A(11,10,16) 116.2533 -DE/DX = 0.0 ! ! A18 A(2,12,13) 120.7077 -DE/DX = 0.0 ! ! A19 A(2,12,16) 115.169 -DE/DX = 0.0 ! ! A20 A(13,12,16) 124.1194 -DE/DX = 0.0 ! ! A21 A(12,13,14) 123.4155 -DE/DX = 0.0 ! ! A22 A(12,13,15) 123.5073 -DE/DX = 0.0 ! ! A23 A(14,13,15) 113.0771 -DE/DX = 0.0 ! ! A24 A(10,16,12) 115.2463 -DE/DX = 0.0 ! ! A25 A(10,16,17) 121.4014 -DE/DX = 0.0 ! ! A26 A(12,16,17) 123.3457 -DE/DX = 0.0 ! ! A27 A(16,17,18) 123.2968 -DE/DX = 0.0 ! ! A28 A(16,17,19) 123.6918 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0091 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -171.3827 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -0.6134 -DE/DX = 0.0 ! ! D3 D(10,1,3,2) 1.2851 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 172.0544 -DE/DX = 0.0 ! ! D5 D(3,1,10,11) -174.2315 -DE/DX = 0.0 ! ! D6 D(3,1,10,16) 28.1687 -DE/DX = 0.0 ! ! D7 D(4,1,10,11) -1.6473 -DE/DX = 0.0 ! ! D8 D(4,1,10,16) -159.2472 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 167.1043 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -3.6129 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) 66.9662 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) -103.7509 -DE/DX = 0.0 ! ! D13 D(12,2,3,1) -30.468 -DE/DX = 0.0 ! ! D14 D(12,2,3,5) 158.8148 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) -64.1942 -DE/DX = 0.0 ! ! D16 D(6,2,7,8) 173.8086 -DE/DX = 0.0 ! ! D17 D(12,2,7,8) 56.0076 -DE/DX = 0.0 ! ! D18 D(3,2,12,13) -150.001 -DE/DX = 0.0 ! ! D19 D(3,2,12,16) 29.3109 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 13.076 -DE/DX = 0.0 ! ! D21 D(6,2,12,16) -167.6121 -DE/DX = 0.0 ! ! D22 D(7,2,12,13) 111.2058 -DE/DX = 0.0 ! ! D23 D(7,2,12,16) -69.4823 -DE/DX = 0.0 ! ! D24 D(2,7,8,9) -105.7128 -DE/DX = 0.0 ! ! D25 D(1,10,16,12) -27.3107 -DE/DX = 0.0 ! ! D26 D(1,10,16,17) 151.7854 -DE/DX = 0.0 ! ! D27 D(11,10,16,12) 174.1782 -DE/DX = 0.0 ! ! D28 D(11,10,16,17) -6.7258 -DE/DX = 0.0 ! ! D29 D(2,12,13,14) 178.8943 -DE/DX = 0.0 ! ! D30 D(2,12,13,15) -1.2263 -DE/DX = 0.0 ! ! D31 D(16,12,13,14) -0.3535 -DE/DX = 0.0 ! ! D32 D(16,12,13,15) 179.5259 -DE/DX = 0.0 ! ! D33 D(2,12,16,10) -0.7109 -DE/DX = 0.0 ! ! D34 D(2,12,16,17) -179.7873 -DE/DX = 0.0 ! ! D35 D(13,12,16,10) 178.5745 -DE/DX = 0.0 ! ! D36 D(13,12,16,17) -0.5019 -DE/DX = 0.0 ! ! D37 D(10,16,17,18) 1.1409 -DE/DX = 0.0 ! ! D38 D(10,16,17,19) -179.4503 -DE/DX = 0.0 ! ! D39 D(12,16,17,18) -179.8379 -DE/DX = 0.0 ! ! 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