Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8484. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Extension_product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.83909 -0.44892 0. C -3.7096 1.95921 0. C -2.3406 0.28299 -1.24306 H -1.22088 0.27602 -1.25645 C -2.85896 1.715 -1.24345 H -2.0032 2.43711 -1.25811 H -4.09069 3.01347 0.00003 H -2.45459 -1.50193 -0.0021 C -4.88306 0.98333 0.00078 C -4.36533 -0.44892 0. C -6.19041 1.34027 0.002 H -6.95356 0.59027 0.00249 H -6.4604 2.37565 0.00248 C -5.14226 -1.55929 -0.00061 H -6.20858 -1.47062 -0.0011 H -4.68781 -2.52799 -0.00059 O -2.85767 1.71547 1.24265 S -2.34048 0.28303 1.24298 O -0.67058 0.30091 1.24712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5262 estimate D2E/DX2 ! ! R2 R(1,8) 1.121 estimate D2E/DX2 ! ! R3 R(1,10) 1.5262 estimate D2E/DX2 ! ! R4 R(1,18) 1.5262 estimate D2E/DX2 ! ! R5 R(2,5) 1.5262 estimate D2E/DX2 ! ! R6 R(2,7) 1.121 estimate D2E/DX2 ! ! R7 R(2,9) 1.5262 estimate D2E/DX2 ! ! R8 R(2,17) 1.5262 estimate D2E/DX2 ! ! R9 R(3,4) 1.1198 estimate D2E/DX2 ! ! R10 R(3,5) 1.5229 estimate D2E/DX2 ! ! R11 R(5,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.5229 estimate D2E/DX2 ! ! R13 R(9,11) 1.3552 estimate D2E/DX2 ! ! R14 R(10,14) 1.3552 estimate D2E/DX2 ! ! R15 R(11,12) 1.07 estimate D2E/DX2 ! ! R16 R(11,13) 1.07 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.523 estimate D2E/DX2 ! ! R20 R(18,19) 1.67 estimate D2E/DX2 ! ! A1 A(3,1,8) 109.6886 estimate D2E/DX2 ! ! A2 A(3,1,10) 109.0637 estimate D2E/DX2 ! ! A3 A(3,1,18) 109.0639 estimate D2E/DX2 ! ! A4 A(8,1,10) 110.0592 estimate D2E/DX2 ! ! A5 A(8,1,18) 109.8741 estimate D2E/DX2 ! ! A6 A(10,1,18) 109.0686 estimate D2E/DX2 ! ! A7 A(5,2,7) 109.8752 estimate D2E/DX2 ! ! A8 A(5,2,9) 109.0642 estimate D2E/DX2 ! ! A9 A(5,2,17) 109.0672 estimate D2E/DX2 ! ! A10 A(7,2,9) 109.8742 estimate D2E/DX2 ! ! A11 A(7,2,17) 109.8724 estimate D2E/DX2 ! ! A12 A(9,2,17) 109.0651 estimate D2E/DX2 ! ! A13 A(1,3,4) 109.4716 estimate D2E/DX2 ! ! A14 A(1,3,5) 109.8738 estimate D2E/DX2 ! ! A15 A(4,3,5) 110.2543 estimate D2E/DX2 ! ! A16 A(2,5,3) 109.8742 estimate D2E/DX2 ! ! A17 A(2,5,6) 109.4759 estimate D2E/DX2 ! ! A18 A(3,5,6) 110.2576 estimate D2E/DX2 ! ! A19 A(2,9,10) 109.8736 estimate D2E/DX2 ! ! A20 A(2,9,11) 124.9809 estimate D2E/DX2 ! ! A21 A(10,9,11) 125.1455 estimate D2E/DX2 ! ! A22 A(1,10,9) 109.8743 estimate D2E/DX2 ! ! A23 A(1,10,14) 124.9806 estimate D2E/DX2 ! ! A24 A(9,10,14) 125.1451 estimate D2E/DX2 ! ! A25 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A26 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A27 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A28 A(10,14,15) 120.2269 estimate D2E/DX2 ! ! A29 A(10,14,16) 119.8865 estimate D2E/DX2 ! ! A30 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! A31 A(2,17,18) 109.8738 estimate D2E/DX2 ! ! A32 A(1,18,17) 109.8743 estimate D2E/DX2 ! ! A33 A(1,18,19) 109.5017 estimate D2E/DX2 ! ! A34 A(17,18,19) 109.2389 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -58.7028 estimate D2E/DX2 ! ! D2 D(8,1,3,5) -179.9175 estimate D2E/DX2 ! ! D3 D(10,1,3,4) -179.3055 estimate D2E/DX2 ! ! D4 D(10,1,3,5) 59.4798 estimate D2E/DX2 ! ! D5 D(18,1,3,4) 61.6732 estimate D2E/DX2 ! ! D6 D(18,1,3,5) -59.5415 estimate D2E/DX2 ! ! D7 D(3,1,10,9) -59.542 estimate D2E/DX2 ! ! D8 D(3,1,10,14) 120.4579 estimate D2E/DX2 ! ! D9 D(8,1,10,9) -179.9172 estimate D2E/DX2 ! ! D10 D(8,1,10,14) 0.0827 estimate D2E/DX2 ! ! D11 D(18,1,10,9) 59.4764 estimate D2E/DX2 ! ! D12 D(18,1,10,14) -120.5237 estimate D2E/DX2 ! ! D13 D(3,1,18,17) 59.4841 estimate D2E/DX2 ! ! D14 D(3,1,18,19) -60.4974 estimate D2E/DX2 ! ! D15 D(8,1,18,17) 179.746 estimate D2E/DX2 ! ! D16 D(8,1,18,19) 59.7645 estimate D2E/DX2 ! ! D17 D(10,1,18,17) -59.5342 estimate D2E/DX2 ! ! D18 D(10,1,18,19) -179.5157 estimate D2E/DX2 ! ! D19 D(7,2,5,3) 179.9679 estimate D2E/DX2 ! ! D20 D(7,2,5,6) 58.7461 estimate D2E/DX2 ! ! D21 D(9,2,5,3) -59.5417 estimate D2E/DX2 ! ! D22 D(9,2,5,6) 179.2366 estimate D2E/DX2 ! ! D23 D(17,2,5,3) 59.4778 estimate D2E/DX2 ! ! D24 D(17,2,5,6) -61.744 estimate D2E/DX2 ! ! D25 D(5,2,9,10) 59.4794 estimate D2E/DX2 ! ! D26 D(5,2,9,11) -120.5212 estimate D2E/DX2 ! ! D27 D(7,2,9,10) 179.9705 estimate D2E/DX2 ! ! D28 D(7,2,9,11) -0.0301 estimate D2E/DX2 ! ! D29 D(17,2,9,10) -59.5413 estimate D2E/DX2 ! ! D30 D(17,2,9,11) 120.458 estimate D2E/DX2 ! ! D31 D(5,2,17,18) -59.5352 estimate D2E/DX2 ! ! D32 D(7,2,17,18) 179.973 estimate D2E/DX2 ! ! D33 D(9,2,17,18) 59.4837 estimate D2E/DX2 ! ! D34 D(1,3,5,2) 0.0517 estimate D2E/DX2 ! ! D35 D(1,3,5,6) 120.8031 estimate D2E/DX2 ! ! D36 D(4,3,5,2) -120.6921 estimate D2E/DX2 ! ! D37 D(4,3,5,6) 0.0593 estimate D2E/DX2 ! ! D38 D(2,9,10,1) 0.0524 estimate D2E/DX2 ! ! D39 D(2,9,10,14) -179.9475 estimate D2E/DX2 ! ! D40 D(11,9,10,1) -179.9469 estimate D2E/DX2 ! ! D41 D(11,9,10,14) 0.0531 estimate D2E/DX2 ! ! D42 D(2,9,11,12) -179.9996 estimate D2E/DX2 ! ! D43 D(2,9,11,13) 0.0004 estimate D2E/DX2 ! ! D44 D(10,9,11,12) -0.0004 estimate D2E/DX2 ! ! D45 D(10,9,11,13) 179.9996 estimate D2E/DX2 ! ! D46 D(1,10,14,15) -179.9664 estimate D2E/DX2 ! ! D47 D(1,10,14,16) 0.0336 estimate D2E/DX2 ! ! D48 D(9,10,14,15) 0.0335 estimate D2E/DX2 ! ! D49 D(9,10,14,16) -179.9665 estimate D2E/DX2 ! ! D50 D(2,17,18,1) 0.0447 estimate D2E/DX2 ! ! D51 D(2,17,18,19) 120.1859 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839092 -0.448916 0.000000 2 6 0 -3.709598 1.959215 0.000000 3 6 0 -2.340595 0.282989 -1.243064 4 1 0 -1.220875 0.276019 -1.256450 5 6 0 -2.858959 1.715002 -1.243446 6 1 0 -2.003201 2.437115 -1.258114 7 1 0 -4.090686 3.013470 0.000032 8 1 0 -2.454594 -1.501928 -0.002096 9 6 0 -4.883063 0.983326 0.000781 10 6 0 -4.365325 -0.448916 0.000000 11 6 0 -6.190410 1.340269 0.002002 12 1 0 -6.953564 0.590271 0.002488 13 1 0 -6.460401 2.375646 0.002482 14 6 0 -5.142260 -1.559294 -0.000607 15 1 0 -6.208579 -1.470622 -0.001100 16 1 0 -4.687810 -2.527992 -0.000593 17 8 0 -2.857667 1.715471 1.242648 18 16 0 -2.340476 0.283029 1.242975 19 8 0 -0.670577 0.300908 1.247117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.560640 0.000000 3 C 1.526235 2.495819 0.000000 4 H 2.173206 3.256618 1.119822 0.000000 5 C 2.495815 1.526232 1.522945 2.180404 0.000000 6 H 3.257413 2.173253 2.180440 2.298341 1.119814 7 H 3.681658 1.121018 3.473274 4.160313 2.179314 8 H 1.121016 3.681650 2.176907 2.501312 3.471757 9 C 2.495824 1.526231 2.915779 3.936056 2.486051 10 C 1.526233 2.495811 2.486046 3.462913 2.915105 11 C 3.799016 2.556859 4.181998 5.235705 3.576329 12 H 4.243677 3.520984 4.788037 5.877704 4.425286 13 H 4.592607 2.782147 4.785750 5.783250 3.867709 14 C 2.556858 3.799003 3.575896 4.508079 4.180804 15 H 3.520984 4.243664 4.424808 5.431744 4.786603 16 H 2.782143 4.592595 3.867140 4.632418 4.784598 17 O 2.495815 1.526228 2.915156 3.316112 2.486094 18 S 1.526220 2.495813 2.486039 2.738737 2.915761 19 O 2.611512 3.679800 2.998380 2.563453 3.604383 6 7 8 9 10 6 H 0.000000 7 H 2.504538 0.000000 8 H 4.159014 4.802668 0.000000 9 C 3.462936 2.179300 3.474760 0.000000 10 C 3.935944 3.473261 2.181681 1.522948 0.000000 11 C 4.508180 2.684855 4.694084 1.355200 2.555802 12 H 5.431946 3.750729 4.961658 2.107479 2.789068 13 H 4.632441 2.454053 5.575131 2.103938 3.516746 14 C 5.235102 4.692119 2.688278 2.555798 1.355200 15 H 5.876707 4.959087 3.754116 2.789059 2.107479 16 H 5.782800 5.573541 2.457655 3.516743 2.103938 17 O 2.739469 2.179273 3.473256 2.486061 2.915781 18 S 3.318025 3.473248 2.179287 2.915169 2.486110 19 O 3.551823 4.539863 2.827272 4.445682 3.970982 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 3.083196 2.810955 4.149851 0.000000 15 H 2.810951 2.191414 3.854504 1.070000 0.000000 16 H 4.149851 3.854506 5.214188 1.070000 1.852234 17 O 3.575913 4.424979 3.866980 4.182001 4.788184 18 S 4.180881 4.786835 4.784522 3.576401 4.425521 19 O 5.753185 6.411611 6.275007 5.001311 5.946918 16 17 18 19 16 H 0.000000 17 O 4.785609 0.000000 18 S 3.867593 1.522950 0.000000 19 O 5.069282 2.604682 1.670000 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 0.401893 0.948992 0.461569 2 6 0 -0.378532 -1.448154 0.012678 3 6 0 0.632313 0.087766 1.700355 4 1 0 1.720439 0.097627 1.964712 5 6 0 0.167449 -1.337759 1.433629 6 1 0 1.018611 -2.053796 1.563232 7 1 0 -0.720177 -2.497596 -0.183871 8 1 0 0.746438 1.996986 0.660750 9 6 0 -1.549585 -0.482620 -0.147820 10 6 0 -1.085596 0.943003 0.119917 11 6 0 -2.813398 -0.842425 -0.479309 12 1 0 -3.578243 -0.099854 -0.571499 13 1 0 -3.047199 -1.872617 -0.649431 14 6 0 -1.874290 2.043626 0.063716 15 1 0 -2.911147 1.951246 -0.183859 16 1 0 -1.458720 3.008316 0.267617 17 8 0 0.720884 -1.066916 -0.974901 18 16 0 1.184581 0.359024 -0.708340 19 8 0 2.813514 0.348256 -0.340426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7394674 0.9865485 0.8542234 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 351.7331875738 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) = 0.173013122504 A.U. after 20 cycles NFock= 19 Conv=0.90D-08 -V/T= 1.0051 ********************************************************************** 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 -- -1.24639 -1.08471 -1.05650 -1.00443 -0.97166 Alpha occ. eigenvalues -- -0.90625 -0.87110 -0.80399 -0.79312 -0.72216 Alpha occ. eigenvalues -- -0.66992 -0.64519 -0.61560 -0.61324 -0.56657 Alpha occ. eigenvalues -- -0.54804 -0.54661 -0.53818 -0.52221 -0.50174 Alpha occ. eigenvalues -- -0.48780 -0.45558 -0.45091 -0.44604 -0.38613 Alpha occ. eigenvalues -- -0.38012 -0.37525 -0.36203 -0.30946 Alpha virt. eigenvalues -- -0.04782 -0.02587 -0.00610 0.02859 0.03177 Alpha virt. eigenvalues -- 0.04732 0.08168 0.09021 0.10034 0.10374 Alpha virt. eigenvalues -- 0.11175 0.12248 0.13929 0.15723 0.16862 Alpha virt. eigenvalues -- 0.17364 0.17827 0.18359 0.19621 0.19814 Alpha virt. eigenvalues -- 0.20128 0.20385 0.20708 0.21193 0.22390 Alpha virt. eigenvalues -- 0.23067 0.24342 0.24953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.551698 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.911852 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.043528 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.815713 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.265561 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819181 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838449 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.754303 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.057302 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.890480 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.289764 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838283 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837744 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.354565 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.828591 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834324 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.507985 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.761715 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.798962 Mulliken charges: 1 1 C -0.551698 2 C 0.088148 3 C -0.043528 4 H 0.184287 5 C -0.265561 6 H 0.180819 7 H 0.161551 8 H 0.245697 9 C -0.057302 10 C 0.109520 11 C -0.289764 12 H 0.161717 13 H 0.162256 14 C -0.354565 15 H 0.171409 16 H 0.165676 17 O -0.507985 18 S 1.238285 19 O -0.798962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.306001 2 C 0.249699 3 C 0.140758 5 C -0.084742 9 C -0.057302 10 C 0.109520 11 C 0.034210 14 C -0.017480 17 O -0.507985 18 S 1.238285 19 O -0.798962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3335 Y= 0.5084 Z= 0.4989 Tot= 5.3808 N-N= 3.517331875738D+02 E-N=-6.311233665451D+02 KE=-3.423512334452D+01 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 -0.070722364 -0.095191367 -0.180894138 2 6 -0.022807810 0.018950111 -0.035324063 3 6 -0.013176105 0.130398388 0.042401230 4 1 -0.012267599 -0.015611173 -0.031345008 5 6 0.071599945 -0.104525520 0.066841663 6 1 -0.021628888 -0.000360441 -0.029107734 7 1 0.009215731 -0.003911241 0.011759371 8 1 0.001855357 -0.013666704 -0.006120420 9 6 -0.004071967 -0.018960851 0.008210726 10 6 -0.030751947 0.005169838 -0.001634973 11 6 0.042591931 -0.010330560 0.000030219 12 1 -0.008055910 0.001138970 -0.000792990 13 1 -0.007824313 0.003425315 0.000275650 14 6 0.027685307 0.033390987 0.000336721 15 1 -0.005241258 -0.005852948 -0.000346568 16 1 -0.004636144 -0.007495538 -0.000242130 17 8 -0.052841096 0.077300633 -0.045807570 18 16 0.207258123 0.006415648 0.213175938 19 8 -0.106180993 -0.000283546 -0.011415926 ------------------------------------------------------------------- Cartesian Forces: Max 0.213175938 RMS 0.060375759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186809276 RMS 0.027547455 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00798 0.00983 0.01654 0.02184 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03002 Eigenvalues --- 0.03632 0.05412 0.05595 0.06351 0.07003 Eigenvalues --- 0.07635 0.08481 0.08917 0.10193 0.11111 Eigenvalues --- 0.11862 0.12933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16933 0.19069 0.21343 0.25000 Eigenvalues --- 0.25000 0.26768 0.27961 0.28311 0.28341 Eigenvalues --- 0.29254 0.29836 0.29847 0.31461 0.31461 Eigenvalues --- 0.31582 0.31583 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39757 0.53930 0.53930 0.60650 Eigenvalues --- 0.65470 RFO step: Lambda=-1.47532275D-01 EMin= 5.75411524D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.03101155 RMS(Int)= 0.00145856 Iteration 2 RMS(Cart)= 0.00141687 RMS(Int)= 0.00065138 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00065137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88417 0.00145 0.00000 -0.00009 -0.00012 2.88404 R2 2.11841 0.01349 0.00000 0.01850 0.01850 2.13691 R3 2.88416 0.00055 0.00000 0.00104 0.00088 2.88504 R4 2.88414 0.18681 0.00000 0.15546 0.15610 3.04024 R5 2.88416 -0.01069 0.00000 -0.02594 -0.02586 2.85830 R6 2.11842 -0.00681 0.00000 -0.00934 -0.00934 2.10907 R7 2.88416 -0.00236 0.00000 -0.00932 -0.00975 2.87441 R8 2.88415 -0.01691 0.00000 -0.03055 -0.03069 2.85347 R9 2.11616 -0.01179 0.00000 -0.01614 -0.01614 2.10002 R10 2.87795 -0.08952 0.00000 -0.14538 -0.14532 2.73263 R11 2.11614 -0.01638 0.00000 -0.02241 -0.02241 2.09373 R12 2.87795 -0.01934 0.00000 -0.03571 -0.03655 2.84141 R13 2.56096 -0.02729 0.00000 -0.02519 -0.02519 2.53577 R14 2.56096 -0.02663 0.00000 -0.02458 -0.02458 2.53637 R15 2.02201 0.00495 0.00000 0.00603 0.00603 2.02804 R16 2.02201 0.00529 0.00000 0.00645 0.00645 2.02846 R17 2.02201 0.00474 0.00000 0.00578 0.00578 2.02779 R18 2.02201 0.00482 0.00000 0.00587 0.00587 2.02788 R19 2.87796 0.07172 0.00000 0.06837 0.06912 2.94708 R20 3.15584 -0.10621 0.00000 -0.12353 -0.12353 3.03231 A1 1.91443 0.00935 0.00000 0.00757 0.00744 1.92187 A2 1.90352 -0.01047 0.00000 -0.00748 -0.00706 1.89646 A3 1.90352 -0.00486 0.00000 -0.00981 -0.01006 1.89346 A4 1.92090 0.00092 0.00000 -0.00422 -0.00453 1.91636 A5 1.91767 0.00250 0.00000 0.01802 0.01818 1.93584 A6 1.90361 0.00236 0.00000 -0.00439 -0.00444 1.89916 A7 1.91768 0.01554 0.00000 0.02431 0.02387 1.94155 A8 1.90353 -0.01690 0.00000 -0.00026 0.00030 1.90383 A9 1.90358 0.00046 0.00000 -0.01786 -0.01816 1.88542 A10 1.91767 0.00622 0.00000 0.01081 0.01033 1.92800 A11 1.91763 -0.01933 0.00000 -0.01642 -0.01582 1.90182 A12 1.90355 0.01397 0.00000 -0.00087 -0.00118 1.90236 A13 1.91064 0.01655 0.00000 0.04930 0.04758 1.95822 A14 1.91766 0.01296 0.00000 0.02344 0.02307 1.94073 A15 1.92430 0.00360 0.00000 0.02004 0.01749 1.94179 A16 1.91767 0.02834 0.00000 0.03671 0.03622 1.95388 A17 1.91071 0.00880 0.00000 0.04857 0.04691 1.95762 A18 1.92436 0.00213 0.00000 0.01441 0.01106 1.93542 A19 1.91766 0.01275 0.00000 0.01399 0.01334 1.93100 A20 2.18133 -0.00801 0.00000 -0.00960 -0.00936 2.17197 A21 2.18420 -0.00474 0.00000 -0.00439 -0.00413 2.18007 A22 1.91767 0.00175 0.00000 0.00350 0.00313 1.92080 A23 2.18132 -0.00372 0.00000 -0.00628 -0.00614 2.17519 A24 2.18419 0.00197 0.00000 0.00279 0.00293 2.18713 A25 2.09836 0.00419 0.00000 0.00863 0.00863 2.10698 A26 2.09241 0.00469 0.00000 0.00967 0.00966 2.10208 A27 2.09241 -0.00887 0.00000 -0.01829 -0.01829 2.07412 A28 2.09836 0.00347 0.00000 0.00716 0.00716 2.10552 A29 2.09241 0.00573 0.00000 0.01180 0.01180 2.10422 A30 2.09241 -0.00920 0.00000 -0.01896 -0.01897 2.07345 A31 1.91766 0.02929 0.00000 0.03970 0.04004 1.95769 A32 1.91767 -0.06989 0.00000 -0.07728 -0.07670 1.84097 A33 1.91116 0.00101 0.00000 -0.01929 -0.02019 1.89097 A34 1.90658 0.02009 0.00000 0.01436 0.01178 1.91836 D1 -1.02456 0.01206 0.00000 0.04574 0.04627 -0.97829 D2 -3.14015 -0.01114 0.00000 -0.02528 -0.02546 3.11758 D3 -3.12947 0.01169 0.00000 0.05091 0.05168 -3.07779 D4 1.03812 -0.01151 0.00000 -0.02010 -0.02005 1.01807 D5 1.07640 0.01783 0.00000 0.06638 0.06685 1.14325 D6 -1.03920 -0.00537 0.00000 -0.00464 -0.00488 -1.04407 D7 -1.03920 0.01956 0.00000 0.03305 0.03290 -1.00630 D8 2.10239 0.01074 0.00000 0.02032 0.02030 2.12269 D9 -3.14015 0.01405 0.00000 0.03103 0.03093 -3.10921 D10 0.00144 0.00523 0.00000 0.01830 0.01833 0.01978 D11 1.03806 0.00892 0.00000 0.01422 0.01417 1.05223 D12 -2.10353 0.00010 0.00000 0.00148 0.00157 -2.10197 D13 1.03819 -0.01776 0.00000 -0.03067 -0.02969 1.00850 D14 -1.05588 0.00006 0.00000 0.01138 0.01088 -1.04500 D15 3.13716 -0.00778 0.00000 -0.01646 -0.01572 3.12144 D16 1.04309 0.01004 0.00000 0.02559 0.02485 1.06793 D17 -1.03907 -0.00363 0.00000 -0.01328 -0.01286 -1.05193 D18 -3.13314 0.01420 0.00000 0.02877 0.02771 -3.10543 D19 3.14103 0.00794 0.00000 0.00544 0.00544 -3.13671 D20 1.02531 -0.01824 0.00000 -0.06656 -0.06750 0.95781 D21 -1.03920 0.01459 0.00000 0.03348 0.03357 -1.00563 D22 3.12827 -0.01159 0.00000 -0.03852 -0.03938 3.08889 D23 1.03808 0.02185 0.00000 0.02180 0.02182 1.05991 D24 -1.07764 -0.00433 0.00000 -0.05020 -0.05112 -1.12876 D25 1.03811 -0.02301 0.00000 -0.04672 -0.04656 0.99155 D26 -2.10349 -0.01296 0.00000 -0.02867 -0.02854 -2.13203 D27 3.14108 -0.01064 0.00000 -0.01039 -0.01029 3.13079 D28 -0.00053 -0.00060 0.00000 0.00766 0.00773 0.00721 D29 -1.03919 -0.02185 0.00000 -0.02446 -0.02414 -1.06333 D30 2.10239 -0.01181 0.00000 -0.00641 -0.00612 2.09627 D31 -1.03909 0.00525 0.00000 0.00283 0.00234 -1.03674 D32 3.14112 -0.00225 0.00000 -0.00582 -0.00617 3.13495 D33 1.03819 -0.00673 0.00000 -0.00847 -0.00845 1.02973 D34 0.00090 0.00192 0.00000 -0.00626 -0.00654 -0.00564 D35 2.10841 0.03250 0.00000 0.08702 0.08678 2.19519 D36 -2.10647 -0.02932 0.00000 -0.09548 -0.09564 -2.20211 D37 0.00104 0.00126 0.00000 -0.00220 -0.00232 -0.00128 D38 0.00091 -0.00109 0.00000 0.00876 0.00896 0.00988 D39 -3.14068 0.00775 0.00000 0.02152 0.02167 -3.11901 D40 -3.14067 -0.01116 0.00000 -0.00932 -0.00916 3.13336 D41 0.00093 -0.00232 0.00000 0.00344 0.00354 0.00447 D42 -3.14159 -0.00648 0.00000 -0.01292 -0.01283 3.12877 D43 0.00001 -0.00601 0.00000 -0.01123 -0.01114 -0.01113 D44 -0.00001 0.00508 0.00000 0.00784 0.00774 0.00774 D45 3.14159 0.00554 0.00000 0.00953 0.00943 -3.13217 D46 -3.14101 0.00537 0.00000 0.00841 0.00834 -3.13266 D47 0.00059 0.00486 0.00000 0.00656 0.00649 0.00708 D48 0.00058 -0.00477 0.00000 -0.00623 -0.00616 -0.00558 D49 -3.14101 -0.00528 0.00000 -0.00808 -0.00801 3.13416 D50 0.00078 0.00742 0.00000 0.01551 0.01504 0.01582 D51 2.09764 -0.02175 0.00000 -0.04667 -0.04686 2.05078 Item Value Threshold Converged? Maximum Force 0.186809 0.000450 NO RMS Force 0.027547 0.000300 NO Maximum Displacement 0.152558 0.001800 NO RMS Displacement 0.031270 0.001200 NO Predicted change in Energy=-7.412861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840694 -0.455134 0.000249 2 6 0 -3.710982 1.955892 -0.002581 3 6 0 -2.350513 0.318809 -1.220378 4 1 0 -1.243832 0.292140 -1.317810 5 6 0 -2.843264 1.678272 -1.209972 6 1 0 -2.008912 2.401639 -1.300288 7 1 0 -4.088741 3.006071 -0.008959 8 1 0 -2.466082 -1.521360 -0.039128 9 6 0 -4.871888 0.973167 0.012004 10 6 0 -4.367339 -0.443246 0.005429 11 6 0 -6.166175 1.327322 0.008518 12 1 0 -6.938484 0.582149 0.007637 13 1 0 -6.446468 2.363487 0.004997 14 6 0 -5.138684 -1.541551 -0.009675 15 1 0 -6.208512 -1.458417 -0.013088 16 1 0 -4.696078 -2.519073 -0.020264 17 8 0 -2.871795 1.743719 1.234680 18 16 0 -2.311531 0.291030 1.323705 19 8 0 -0.707760 0.320142 1.279979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.563290 0.000000 3 C 1.526170 2.452335 0.000000 4 H 2.201287 3.253417 1.111281 0.000000 5 C 2.452766 1.512548 1.446046 2.119239 0.000000 6 H 3.247216 2.186270 2.112169 2.244024 1.107954 7 H 3.679355 1.116074 3.422039 4.143914 2.180985 8 H 1.130806 3.693561 2.189733 2.533319 3.427942 9 C 2.483129 1.521073 2.881715 3.923645 2.470974 10 C 1.526699 2.487313 2.480104 3.471029 2.881117 11 C 3.773068 2.534402 4.133589 5.201942 3.556630 12 H 4.227043 3.507711 4.756769 5.854056 4.410769 13 H 4.576708 2.765696 4.739104 5.753931 3.863774 14 C 2.541880 3.777630 3.563796 4.499279 4.132423 15 H 3.514107 4.230280 4.415907 5.423540 4.753550 16 H 2.775376 4.582143 3.872406 4.637299 4.739834 17 O 2.521853 1.509989 2.886072 3.357462 2.445694 18 S 1.608823 2.547404 2.544533 2.849137 2.937125 19 O 2.605412 3.652394 2.991726 2.652671 3.550317 6 7 8 9 10 6 H 0.000000 7 H 2.521618 0.000000 8 H 4.146017 4.809529 0.000000 9 C 3.458219 2.178637 3.466004 0.000000 10 C 3.919240 3.460580 2.186114 1.503608 0.000000 11 C 4.488872 2.670999 4.669898 1.341870 2.524030 12 H 5.414969 3.741217 4.942603 2.103267 2.768073 13 H 4.625703 2.443765 5.562146 2.100558 3.492926 14 C 5.197106 4.667253 2.672841 2.528924 1.342191 15 H 5.847526 4.942176 3.743050 2.774850 2.102578 16 H 5.750890 5.558436 2.443086 3.496812 2.101854 17 O 2.757443 2.149681 3.528162 2.467602 2.920706 18 S 3.381064 3.507980 2.272874 2.956569 2.550168 19 O 3.561377 4.506286 2.867554 4.401609 3.949653 11 12 13 14 15 11 C 0.000000 12 H 1.073193 0.000000 13 H 1.073414 1.848040 0.000000 14 C 3.047376 2.783825 4.118233 0.000000 15 H 2.786144 2.167303 3.829348 1.073058 0.000000 16 H 4.117860 3.827107 5.186898 1.073109 1.847295 17 O 3.539745 4.403729 3.830734 4.180933 4.790018 18 S 4.202606 4.819282 4.809551 3.623403 4.475940 19 O 5.694323 6.364701 6.223633 4.976163 5.923982 16 17 18 19 16 H 0.000000 17 O 4.803570 0.000000 18 S 3.922881 1.559528 0.000000 19 O 5.065418 2.590689 1.604631 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 0.378220 0.959343 0.488432 2 6 0 -0.379204 -1.445285 0.025258 3 6 0 0.591879 0.058338 1.701583 4 1 0 1.641886 0.084848 2.064526 5 6 0 0.165681 -1.296192 1.428352 6 1 0 0.980419 -2.016847 1.639111 7 1 0 -0.709065 -2.493241 -0.171207 8 1 0 0.693558 2.018084 0.729993 9 6 0 -1.538375 -0.478634 -0.163347 10 6 0 -1.101892 0.933030 0.115087 11 6 0 -2.782533 -0.843716 -0.508894 12 1 0 -3.559540 -0.111004 -0.614426 13 1 0 -3.017624 -1.876464 -0.683189 14 6 0 -1.894230 2.015047 0.061098 15 1 0 -2.930396 1.921491 -0.201698 16 1 0 -1.502813 2.989547 0.281793 17 8 0 0.721889 -1.087486 -0.944093 18 16 0 1.233867 0.371491 -0.740637 19 8 0 2.781166 0.353504 -0.315921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7419696 0.9862479 0.8595202 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 352.3351052742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000762 0.005046 -0.002306 Ang= 0.64 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) = 0.932719550441E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0027 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 -0.048644057 -0.070591132 -0.128379071 2 6 -0.018449768 0.016546594 -0.023100171 3 6 -0.003435153 0.091683869 0.045432315 4 1 -0.010360347 -0.018704951 -0.026936623 5 6 0.059365814 -0.072007127 0.050285053 6 1 -0.019354085 0.006367344 -0.025993073 7 1 0.007902656 -0.001498066 0.010395069 8 1 0.000010236 -0.002039364 -0.003203206 9 6 0.001695993 -0.014551254 0.006294927 10 6 -0.010059252 0.007975690 0.000615242 11 6 0.022732898 -0.004138008 0.000222206 12 1 -0.007130820 0.001550426 -0.000523642 13 1 -0.007147838 0.002396557 0.000320793 14 6 0.016266316 0.017244335 0.000747097 15 1 -0.004286303 -0.005652400 -0.000325444 16 1 -0.004515084 -0.006043626 -0.000228486 17 8 -0.043975717 0.058003283 -0.039399247 18 16 0.152974841 -0.005872885 0.139619715 19 8 -0.083590329 -0.000669285 -0.005843454 ------------------------------------------------------------------- Cartesian Forces: Max 0.152974841 RMS 0.043466967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120640363 RMS 0.018953508 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.97D-02 DEPred=-7.41D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D-01 1.1223D+00 Trust test= 1.08D+00 RLast= 3.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05150881 RMS(Int)= 0.01580494 Iteration 2 RMS(Cart)= 0.01790600 RMS(Int)= 0.00380763 Iteration 3 RMS(Cart)= 0.00013210 RMS(Int)= 0.00380566 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00380566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88404 -0.00392 -0.00024 0.00000 -0.00025 2.88379 R2 2.13691 0.00204 0.03700 0.00000 0.03700 2.17392 R3 2.88504 -0.00284 0.00176 0.00000 0.00059 2.88564 R4 3.04024 0.12064 0.31219 0.00000 0.31535 3.35558 R5 2.85830 -0.00261 -0.05172 0.00000 -0.05104 2.80726 R6 2.10907 -0.00414 -0.01869 0.00000 -0.01869 2.09039 R7 2.87441 0.00104 -0.01949 0.00000 -0.02191 2.85250 R8 2.85347 -0.01828 -0.06137 0.00000 -0.06211 2.79136 R9 2.10002 -0.00751 -0.03228 0.00000 -0.03228 2.06774 R10 2.73263 -0.05425 -0.29064 0.00000 -0.28986 2.44277 R11 2.09373 -0.00830 -0.04483 0.00000 -0.04483 2.04890 R12 2.84141 -0.00907 -0.07309 0.00000 -0.07811 2.76330 R13 2.53577 -0.00820 -0.05038 0.00000 -0.05038 2.48539 R14 2.53637 -0.00883 -0.04917 0.00000 -0.04917 2.48721 R15 2.02804 0.00406 0.01207 0.00000 0.01207 2.04011 R16 2.02846 0.00418 0.01290 0.00000 0.01290 2.04136 R17 2.02779 0.00384 0.01156 0.00000 0.01156 2.03934 R18 2.02788 0.00365 0.01175 0.00000 0.01175 2.03963 R19 2.94708 0.05967 0.13825 0.00000 0.14207 3.08915 R20 3.03231 -0.08340 -0.24706 0.00000 -0.24706 2.78525 A1 1.92187 0.00617 0.01487 0.00000 0.01416 1.93603 A2 1.89646 -0.00388 -0.01412 0.00000 -0.01133 1.88513 A3 1.89346 -0.00542 -0.02013 0.00000 -0.02217 1.87129 A4 1.91636 -0.00001 -0.00907 0.00000 -0.01094 1.90542 A5 1.93584 0.00264 0.03635 0.00000 0.03741 1.97325 A6 1.89916 0.00024 -0.00888 0.00000 -0.00902 1.89014 A7 1.94155 0.01105 0.04774 0.00000 0.04497 1.98653 A8 1.90383 -0.00867 0.00060 0.00000 0.00389 1.90772 A9 1.88542 -0.00201 -0.03633 0.00000 -0.03772 1.84770 A10 1.92800 0.00424 0.02067 0.00000 0.01770 1.94570 A11 1.90182 -0.01213 -0.03164 0.00000 -0.02819 1.87362 A12 1.90236 0.00743 -0.00237 0.00000 -0.00445 1.89791 A13 1.95822 0.00936 0.09516 0.00000 0.08473 2.04296 A14 1.94073 0.01136 0.04613 0.00000 0.04368 1.98440 A15 1.94179 0.00478 0.03497 0.00000 0.02025 1.96203 A16 1.95388 0.01601 0.07243 0.00000 0.06919 2.02307 A17 1.95762 0.00623 0.09381 0.00000 0.08371 2.04133 A18 1.93542 0.00439 0.02212 0.00000 0.00314 1.93856 A19 1.93100 0.00688 0.02668 0.00000 0.02296 1.95396 A20 2.17197 -0.00572 -0.01872 0.00000 -0.01738 2.15459 A21 2.18007 -0.00127 -0.00827 0.00000 -0.00679 2.17328 A22 1.92080 0.00278 0.00626 0.00000 0.00372 1.92452 A23 2.17519 -0.00441 -0.01227 0.00000 -0.01121 2.16398 A24 2.18713 0.00156 0.00587 0.00000 0.00691 2.19403 A25 2.10698 0.00396 0.01726 0.00000 0.01725 2.12424 A26 2.10208 0.00438 0.01933 0.00000 0.01933 2.12141 A27 2.07412 -0.00834 -0.03659 0.00000 -0.03659 2.03753 A28 2.10552 0.00361 0.01432 0.00000 0.01432 2.11984 A29 2.10422 0.00490 0.02361 0.00000 0.02360 2.12782 A30 2.07345 -0.00850 -0.03793 0.00000 -0.03793 2.03552 A31 1.95769 0.02071 0.08007 0.00000 0.08147 2.03916 A32 1.84097 -0.04604 -0.15339 0.00000 -0.14894 1.69203 A33 1.89097 -0.00058 -0.04038 0.00000 -0.04481 1.84616 A34 1.91836 0.01120 0.02355 0.00000 0.00825 1.92661 D1 -0.97829 0.01392 0.09254 0.00000 0.09542 -0.88287 D2 3.11758 -0.00836 -0.05091 0.00000 -0.05199 3.06559 D3 -3.07779 0.01262 0.10336 0.00000 0.10739 -2.97040 D4 1.01807 -0.00966 -0.04009 0.00000 -0.04001 0.97806 D5 1.14325 0.01755 0.13370 0.00000 0.13605 1.27930 D6 -1.04407 -0.00474 -0.00975 0.00000 -0.01135 -1.05542 D7 -1.00630 0.01477 0.06580 0.00000 0.06491 -0.94139 D8 2.12269 0.00868 0.04060 0.00000 0.04053 2.16322 D9 -3.10921 0.00963 0.06187 0.00000 0.06107 -3.04815 D10 0.01978 0.00354 0.03667 0.00000 0.03669 0.05647 D11 1.05223 0.00623 0.02834 0.00000 0.02757 1.07980 D12 -2.10197 0.00014 0.00314 0.00000 0.00319 -2.09877 D13 1.00850 -0.01016 -0.05939 0.00000 -0.05345 0.95505 D14 -1.04500 0.00104 0.02175 0.00000 0.01874 -1.02627 D15 3.12144 -0.00439 -0.03144 0.00000 -0.02717 3.09427 D16 1.06793 0.00681 0.04969 0.00000 0.04502 1.11295 D17 -1.05193 -0.00260 -0.02572 0.00000 -0.02320 -1.07512 D18 -3.10543 0.00861 0.05542 0.00000 0.04899 -3.05644 D19 -3.13671 0.00507 0.01088 0.00000 0.01108 -3.12563 D20 0.95781 -0.01826 -0.13501 0.00000 -0.14028 0.81753 D21 -1.00563 0.01174 0.06713 0.00000 0.06800 -0.93763 D22 3.08889 -0.01159 -0.07876 0.00000 -0.08336 3.00553 D23 1.05991 0.01465 0.04364 0.00000 0.04394 1.10384 D24 -1.12876 -0.00868 -0.10225 0.00000 -0.10742 -1.23618 D25 0.99155 -0.01728 -0.09312 0.00000 -0.09199 0.89956 D26 -2.13203 -0.01048 -0.05708 0.00000 -0.05626 -2.18829 D27 3.13079 -0.00648 -0.02058 0.00000 -0.01980 3.11099 D28 0.00721 0.00032 0.01546 0.00000 0.01593 0.02313 D29 -1.06333 -0.01415 -0.04828 0.00000 -0.04657 -1.10990 D30 2.09627 -0.00735 -0.01224 0.00000 -0.01084 2.08543 D31 -1.03674 0.00268 0.00469 0.00000 0.00234 -1.03441 D32 3.13495 -0.00237 -0.01235 0.00000 -0.01399 3.12096 D33 1.02973 -0.00469 -0.01691 0.00000 -0.01608 1.01365 D34 -0.00564 0.00141 -0.01308 0.00000 -0.01451 -0.02015 D35 2.19519 0.02533 0.17356 0.00000 0.16992 2.36511 D36 -2.20211 -0.02317 -0.19128 0.00000 -0.19026 -2.39237 D37 -0.00128 0.00075 -0.00464 0.00000 -0.00583 -0.00711 D38 0.00988 -0.00058 0.01793 0.00000 0.01879 0.02866 D39 -3.11901 0.00561 0.04334 0.00000 0.04384 -3.07517 D40 3.13336 -0.00747 -0.01832 0.00000 -0.01752 3.11584 D41 0.00447 -0.00128 0.00709 0.00000 0.00753 0.01201 D42 3.12877 -0.00428 -0.02565 0.00000 -0.02506 3.10372 D43 -0.01113 -0.00415 -0.02228 0.00000 -0.02168 -0.03281 D44 0.00774 0.00341 0.01548 0.00000 0.01489 0.02262 D45 -3.13217 0.00354 0.01886 0.00000 0.01826 -3.11391 D46 -3.13266 0.00371 0.01668 0.00000 0.01629 -3.11638 D47 0.00708 0.00339 0.01299 0.00000 0.01259 0.01967 D48 -0.00558 -0.00330 -0.01233 0.00000 -0.01193 -0.01751 D49 3.13416 -0.00363 -0.01603 0.00000 -0.01563 3.11854 D50 0.01582 0.00462 0.03008 0.00000 0.02696 0.04278 D51 2.05078 -0.01559 -0.09371 0.00000 -0.09297 1.95782 Item Value Threshold Converged? Maximum Force 0.120640 0.000450 NO RMS Force 0.018954 0.000300 NO Maximum Displacement 0.300711 0.001800 NO RMS Displacement 0.062880 0.001200 NO Predicted change in Energy=-7.556060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844360 -0.461860 -0.003578 2 6 0 -3.711142 1.942741 -0.013267 3 6 0 -2.368735 0.392326 -1.175303 4 1 0 -1.305452 0.341894 -1.428601 5 6 0 -2.811583 1.606423 -1.146626 6 1 0 -2.022933 2.314520 -1.375083 7 1 0 -4.082136 2.984701 -0.031362 8 1 0 -2.490362 -1.550397 -0.118303 9 6 0 -4.848777 0.951647 0.031948 10 6 0 -4.370937 -0.430244 0.014693 11 6 0 -6.116392 1.302120 0.021936 12 1 0 -6.908068 0.568133 0.020431 13 1 0 -6.415759 2.339983 0.010151 14 6 0 -5.129632 -1.504980 -0.025745 15 1 0 -6.206453 -1.434213 -0.033890 16 1 0 -4.709927 -2.498855 -0.057469 17 8 0 -2.896562 1.786345 1.208981 18 16 0 -2.252979 0.308823 1.482834 19 8 0 -0.785545 0.355951 1.353309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.556074 0.000000 3 C 1.526038 2.357153 0.000000 4 H 2.246096 3.217643 1.094200 0.000000 5 C 2.363351 1.485536 1.292660 1.986700 0.000000 6 H 3.203756 2.200639 1.963242 2.099737 1.084233 7 H 3.662191 1.106184 3.311306 4.080034 2.181230 8 H 1.150387 3.701804 2.214998 2.588756 3.335588 9 C 2.452947 1.509479 2.814410 3.880742 2.442934 10 C 1.527014 2.463163 2.470127 3.475125 2.815717 11 C 3.717320 2.489350 4.038073 5.115783 3.518508 12 H 4.192276 3.480089 4.697470 5.791388 4.384205 13 H 4.539318 2.733735 4.645113 5.672531 3.855688 14 C 2.512182 3.728144 3.541724 4.472505 4.038633 15 H 3.500008 4.198907 4.400812 5.396257 4.691353 16 H 2.762715 4.552725 3.884541 4.641153 4.652234 17 O 2.554888 1.477122 2.811886 3.402192 2.363996 18 S 1.775699 2.652216 2.661967 3.061921 2.984940 19 O 2.597822 3.597854 2.983571 2.830111 3.452273 6 7 8 9 10 6 H 0.000000 7 H 2.548537 0.000000 8 H 4.090913 4.807122 0.000000 9 C 3.438394 2.173720 3.441645 0.000000 10 C 3.870184 3.427444 2.192942 1.462275 0.000000 11 C 4.442186 2.640477 4.615692 1.315211 2.459217 12 H 5.372324 3.718652 4.901381 2.094730 2.726503 13 H 4.606131 2.421401 5.528137 2.093654 3.443178 14 C 5.104985 4.610262 2.641283 2.473302 1.316173 15 H 5.775260 4.903012 3.718865 2.745896 2.092709 16 H 5.667858 5.519438 2.414485 3.454452 2.097445 17 O 2.778413 2.092867 3.613936 2.427606 2.917768 18 S 3.499062 3.577559 2.465095 3.042443 2.680934 19 O 3.579280 4.437922 2.950628 4.314012 3.907049 11 12 13 14 15 11 C 0.000000 12 H 1.079579 0.000000 13 H 1.080241 1.839001 0.000000 14 C 2.975866 2.731806 4.054523 0.000000 15 H 2.738384 2.122405 3.780252 1.079175 0.000000 16 H 4.053623 3.774163 5.131159 1.079327 1.836739 17 O 3.465668 4.357622 3.758784 4.164610 4.782478 18 S 4.248155 4.886278 4.860365 3.720326 4.579147 19 O 5.575456 6.269519 6.118805 4.923002 5.874968 16 17 18 19 16 H 0.000000 17 O 4.822357 0.000000 18 S 4.036358 1.634707 0.000000 19 O 5.053809 2.554066 1.473893 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 0.326839 0.965887 0.553767 2 6 0 -0.385134 -1.434299 0.038292 3 6 0 0.507863 -0.023089 1.701787 4 1 0 1.457636 0.012224 2.243966 5 6 0 0.152543 -1.230751 1.408069 6 1 0 0.884177 -1.949027 1.760708 7 1 0 -0.693020 -2.476046 -0.170547 8 1 0 0.579765 2.036555 0.890052 9 6 0 -1.516552 -0.464626 -0.202863 10 6 0 -1.133109 0.911470 0.109512 11 6 0 -2.719078 -0.834546 -0.586100 12 1 0 -3.517696 -0.120052 -0.717241 13 1 0 -2.956642 -1.870231 -0.780621 14 6 0 -1.928149 1.959438 0.064949 15 1 0 -2.961223 1.870303 -0.234099 16 1 0 -1.584594 2.947942 0.329103 17 8 0 0.722906 -1.109358 -0.882875 18 16 0 1.340104 0.401556 -0.790826 19 8 0 2.716917 0.362675 -0.266198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7516162 0.9841503 0.8699200 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 354.0286505224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.003609 0.011825 -0.003561 Ang= -1.47 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) = 0.267195338199E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0008 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 -0.019874736 -0.050642988 -0.055769331 2 6 -0.014941845 0.017666123 -0.000143807 3 6 0.045575375 -0.071478584 0.043910898 4 1 -0.000272133 -0.027194505 -0.021088136 5 6 0.002714385 0.074616268 0.020036142 6 1 -0.012165061 0.025392211 -0.022676452 7 1 0.005190170 0.003734458 0.007466657 8 1 -0.001767712 0.017038640 0.003613540 9 6 0.014119164 -0.001897220 0.002908437 10 6 0.031243067 0.009430567 0.004559295 11 6 -0.021676550 0.009723421 0.000377185 12 1 -0.005338256 0.002315345 0.000056513 13 1 -0.005726813 0.000462262 0.000398791 14 6 -0.008919616 -0.018916502 0.000390180 15 1 -0.002488038 -0.005184999 -0.000220310 16 1 -0.004167550 -0.003236531 -0.000162348 17 8 -0.023788610 0.028248990 -0.012700990 18 16 0.028829112 -0.009971279 0.027836494 19 8 -0.006544353 -0.000105677 0.001207242 ------------------------------------------------------------------- Cartesian Forces: Max 0.074616268 RMS 0.023053306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103925588 RMS 0.014314009 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00710 0.00976 0.01356 0.01527 Eigenvalues --- 0.01970 0.02681 0.02681 0.02681 0.02682 Eigenvalues --- 0.03258 0.05075 0.05672 0.06649 0.07326 Eigenvalues --- 0.08403 0.08978 0.10214 0.10834 0.11762 Eigenvalues --- 0.12448 0.13694 0.14791 0.15786 0.16000 Eigenvalues --- 0.16000 0.16000 0.19072 0.21164 0.24515 Eigenvalues --- 0.24948 0.25552 0.27132 0.27627 0.28291 Eigenvalues --- 0.29286 0.29824 0.31135 0.31444 0.31504 Eigenvalues --- 0.31580 0.31975 0.37230 0.37230 0.37230 Eigenvalues --- 0.37255 0.42343 0.48072 0.53930 0.58913 Eigenvalues --- 0.65149 RFO step: Lambda=-6.36900532D-02 EMin= 5.51103138D-03 Quartic linear search produced a step of -0.03254. Iteration 1 RMS(Cart)= 0.05996079 RMS(Int)= 0.00410589 Iteration 2 RMS(Cart)= 0.00352232 RMS(Int)= 0.00181271 Iteration 3 RMS(Cart)= 0.00001305 RMS(Int)= 0.00181264 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00181264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88379 -0.01166 0.00001 -0.03103 -0.03018 2.85361 R2 2.17392 -0.01703 -0.00120 -0.03224 -0.03345 2.14047 R3 2.88564 -0.00361 -0.00002 -0.01336 -0.01378 2.87186 R4 3.35558 0.03118 -0.01026 0.11471 0.10442 3.46001 R5 2.80726 0.01391 0.00166 0.02688 0.02934 2.83660 R6 2.09039 0.00165 0.00061 -0.00063 -0.00002 2.09037 R7 2.85250 0.01569 0.00071 0.03066 0.03119 2.88369 R8 2.79136 -0.00787 0.00202 -0.04061 -0.03929 2.75207 R9 2.06774 0.00587 0.00105 0.00553 0.00658 2.07432 R10 2.44277 0.10393 0.00943 0.17961 0.19101 2.63378 R11 2.04890 0.01251 0.00146 0.01833 0.01979 2.06869 R12 2.76330 0.02903 0.00254 0.04256 0.04432 2.80762 R13 2.48539 0.03488 0.00164 0.03950 0.04114 2.52653 R14 2.48721 0.03130 0.00160 0.03447 0.03607 2.52328 R15 2.04011 0.00234 -0.00039 0.00777 0.00738 2.04749 R16 2.04136 0.00203 -0.00042 0.00733 0.00691 2.04827 R17 2.03934 0.00214 -0.00038 0.00724 0.00686 2.04621 R18 2.03963 0.00136 -0.00038 0.00568 0.00529 2.04492 R19 3.08915 0.03935 -0.00462 0.08219 0.07632 3.16547 R20 2.78525 -0.00663 0.00804 -0.07656 -0.06852 2.71674 A1 1.93603 -0.00412 -0.00046 0.00483 0.00410 1.94013 A2 1.88513 0.01227 0.00037 0.03797 0.03751 1.92264 A3 1.87129 -0.00656 0.00072 -0.04677 -0.04518 1.82611 A4 1.90542 0.00172 0.00036 0.00434 0.00440 1.90983 A5 1.97325 0.00785 -0.00122 0.03613 0.03439 2.00764 A6 1.89014 -0.01108 0.00029 -0.03734 -0.03622 1.85392 A7 1.98653 -0.00035 -0.00146 0.02746 0.02519 2.01172 A8 1.90772 0.00455 -0.00013 0.02125 0.02039 1.92810 A9 1.84770 -0.00081 0.00123 -0.03192 -0.03028 1.81743 A10 1.94570 0.00350 -0.00058 0.01566 0.01392 1.95963 A11 1.87362 -0.00028 0.00092 -0.00893 -0.00808 1.86554 A12 1.89791 -0.00746 0.00014 -0.02977 -0.02889 1.86902 A13 2.04296 -0.00093 -0.00276 0.04084 0.02803 2.07099 A14 1.98440 -0.00134 -0.00142 0.01099 0.00811 1.99251 A15 1.96203 0.01432 -0.00066 0.10512 0.09693 2.05896 A16 2.02307 -0.01275 -0.00225 -0.01201 -0.01466 2.00841 A17 2.04133 0.00092 -0.00272 0.04858 0.03777 2.07910 A18 1.93856 0.02013 -0.00010 0.10805 0.10093 2.03948 A19 1.95396 0.00435 -0.00075 0.02013 0.01931 1.97326 A20 2.15459 -0.00609 0.00057 -0.02300 -0.02239 2.13220 A21 2.17328 0.00182 0.00022 0.00295 0.00321 2.17649 A22 1.92452 0.00881 -0.00012 0.02717 0.02677 1.95129 A23 2.16398 -0.00852 0.00036 -0.02724 -0.02671 2.13726 A24 2.19403 -0.00026 -0.00022 0.00014 0.00003 2.19407 A25 2.12424 0.00359 -0.00056 0.01855 0.01798 2.14222 A26 2.12141 0.00369 -0.00063 0.01948 0.01885 2.14026 A27 2.03753 -0.00728 0.00119 -0.03801 -0.03682 2.00070 A28 2.11984 0.00379 -0.00047 0.01871 0.01825 2.13808 A29 2.12782 0.00330 -0.00077 0.01889 0.01812 2.14594 A30 2.03552 -0.00710 0.00123 -0.03761 -0.03637 1.99915 A31 2.03916 0.00471 -0.00265 0.03244 0.02905 2.06822 A32 1.69203 0.00330 0.00485 -0.00419 0.00052 1.69255 A33 1.84616 0.00090 0.00146 -0.00718 -0.00551 1.84065 A34 1.92661 0.00436 -0.00027 0.00968 0.00986 1.93647 D1 -0.88287 0.01729 -0.00310 0.20433 0.20104 -0.68183 D2 3.06559 -0.00266 0.00169 -0.01789 -0.01596 3.04963 D3 -2.97040 0.00996 -0.00349 0.17245 0.16857 -2.80183 D4 0.97806 -0.00999 0.00130 -0.04976 -0.04842 0.92964 D5 1.27930 0.02006 -0.00443 0.22098 0.21606 1.49536 D6 -1.05542 0.00012 0.00037 -0.00124 -0.00094 -1.05636 D7 -0.94139 0.00126 -0.00211 0.03217 0.03056 -0.91083 D8 2.16322 0.00212 -0.00132 0.03429 0.03329 2.19651 D9 -3.04815 -0.00209 -0.00199 0.00111 -0.00062 -3.04877 D10 0.05647 -0.00124 -0.00119 0.00323 0.00211 0.05858 D11 1.07980 -0.00579 -0.00090 -0.02232 -0.02246 1.05733 D12 -2.09877 -0.00493 -0.00010 -0.02021 -0.01973 -2.11850 D13 0.95505 0.01078 0.00174 0.02132 0.02413 0.97918 D14 -1.02627 0.00470 -0.00061 0.01431 0.01481 -1.01146 D15 3.09427 0.00600 0.00088 0.01764 0.01859 3.11286 D16 1.11295 -0.00009 -0.00146 0.01063 0.00927 1.12222 D17 -1.07512 0.00550 0.00075 0.02033 0.02023 -1.05490 D18 -3.05644 -0.00059 -0.00159 0.01332 0.01091 -3.04553 D19 -3.12563 0.00234 -0.00036 0.00157 0.00067 -3.12496 D20 0.81753 -0.01633 0.00456 -0.21610 -0.21200 0.60552 D21 -0.93763 0.01029 -0.00221 0.05945 0.05685 -0.88078 D22 3.00553 -0.00837 0.00271 -0.15822 -0.15582 2.84971 D23 1.10384 0.00339 -0.00143 0.01801 0.01677 1.12061 D24 -1.23618 -0.01528 0.00350 -0.19966 -0.19591 -1.43209 D25 0.89956 -0.00228 0.00299 -0.04425 -0.04150 0.85807 D26 -2.18829 -0.00393 0.00183 -0.04614 -0.04421 -2.23250 D27 3.11099 0.00324 0.00064 0.01884 0.01921 3.13020 D28 0.02313 0.00159 -0.00052 0.01695 0.01650 0.03963 D29 -1.10990 0.00030 0.00152 -0.00150 -0.00062 -1.11053 D30 2.08543 -0.00135 0.00035 -0.00340 -0.00334 2.08209 D31 -1.03441 -0.00541 -0.00008 -0.00843 -0.00925 -1.04365 D32 3.12096 -0.00442 0.00046 -0.01853 -0.01833 3.10263 D33 1.01365 -0.00422 0.00052 -0.01528 -0.01447 0.99919 D34 -0.02015 0.00285 0.00047 0.00278 0.00321 -0.01694 D35 2.36511 0.01302 -0.00553 0.18565 0.18451 2.54962 D36 -2.39237 -0.00948 0.00619 -0.18158 -0.18060 -2.57297 D37 -0.00711 0.00070 0.00019 0.00128 0.00070 -0.00642 D38 0.02866 -0.00246 -0.00061 -0.00097 -0.00120 0.02746 D39 -3.07517 -0.00313 -0.00143 -0.00243 -0.00337 -3.07854 D40 3.11584 -0.00107 0.00057 0.00001 0.00068 3.11652 D41 0.01201 -0.00174 -0.00025 -0.00146 -0.00149 0.01052 D42 3.10372 0.00105 0.00082 0.00120 0.00181 3.10553 D43 -0.03281 0.00055 0.00071 -0.00305 -0.00255 -0.03536 D44 0.02262 -0.00084 -0.00048 -0.00130 -0.00158 0.02105 D45 -3.11391 -0.00134 -0.00059 -0.00555 -0.00594 -3.11985 D46 -3.11638 -0.00055 -0.00053 -0.00081 -0.00123 -3.11760 D47 0.01967 -0.00058 -0.00041 -0.00183 -0.00212 0.01754 D48 -0.01751 0.00058 0.00039 0.00206 0.00234 -0.01517 D49 3.11854 0.00056 0.00051 0.00104 0.00144 3.11997 D50 0.04278 -0.00181 -0.00088 -0.00461 -0.00564 0.03714 D51 1.95782 0.00178 0.00303 -0.01179 -0.00887 1.94895 Item Value Threshold Converged? Maximum Force 0.103926 0.000450 NO RMS Force 0.014314 0.000300 NO Maximum Displacement 0.321097 0.001800 NO RMS Displacement 0.059325 0.001200 NO Predicted change in Energy=-4.549411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832821 -0.504925 -0.020753 2 6 0 -3.715116 1.991876 -0.011169 3 6 0 -2.295165 0.355013 -1.139563 4 1 0 -1.274786 0.171977 -1.500438 5 6 0 -2.755359 1.670432 -1.119652 6 1 0 -2.059771 2.442912 -1.462887 7 1 0 -4.095111 3.030694 -0.002146 8 1 0 -2.504943 -1.582584 -0.139615 9 6 0 -4.841531 0.963420 0.034522 10 6 0 -4.350833 -0.438678 0.007569 11 6 0 -6.130379 1.318942 0.034863 12 1 0 -6.937606 0.596222 0.034243 13 1 0 -6.451013 2.354327 0.035146 14 6 0 -5.116641 -1.531816 -0.031252 15 1 0 -6.198417 -1.484621 -0.033002 16 1 0 -4.710395 -2.534072 -0.069296 17 8 0 -2.928120 1.818727 1.201909 18 16 0 -2.256369 0.315706 1.511133 19 8 0 -0.823356 0.361506 1.405441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.648122 0.000000 3 C 1.510067 2.443125 0.000000 4 H 2.252806 3.388977 1.097682 0.000000 5 C 2.438392 1.501065 1.393736 2.140668 0.000000 6 H 3.371512 2.247461 2.125857 2.403073 1.094704 7 H 3.754241 1.106174 3.419473 4.286185 2.212255 8 H 1.132688 3.775948 2.190476 2.538426 3.406654 9 C 2.488776 1.525982 2.869254 3.962847 2.486785 10 C 1.519720 2.512386 2.484276 3.479805 2.874806 11 C 3.768749 2.507679 4.125203 5.220101 3.584300 12 H 4.250271 3.512030 4.794608 5.882411 4.469518 13 H 4.611915 2.760190 4.759021 5.823573 3.931811 14 C 2.504086 3.792240 3.570603 4.452108 4.124883 15 H 3.505309 4.272387 4.454673 5.398131 4.794769 16 H 2.764973 4.634454 3.914795 4.601551 4.754289 17 O 2.627421 1.456332 2.832946 3.570431 2.332699 18 S 1.830958 2.693491 2.651272 3.170760 3.000884 19 O 2.612027 3.609316 2.939951 2.946836 3.438316 6 7 8 9 10 6 H 0.000000 7 H 2.573298 0.000000 8 H 4.260733 4.881585 0.000000 9 C 3.488455 2.198206 3.460073 0.000000 10 C 3.964185 3.478798 2.176578 1.485729 0.000000 11 C 4.480670 2.659658 4.646836 1.336983 2.501351 12 H 5.426318 3.742694 4.942259 2.127995 2.786238 13 H 4.640577 2.451354 5.576853 2.127218 3.494625 14 C 5.214642 4.675561 2.614438 2.511218 1.335260 15 H 5.882046 4.981257 3.696311 2.799750 2.123490 16 H 5.808465 5.599081 2.402976 3.501489 2.127408 17 O 2.871372 2.068933 3.680718 2.399059 2.923429 18 S 3.661755 3.611392 2.527897 3.046798 2.686369 19 O 3.753435 4.450870 2.999070 4.288059 3.877813 11 12 13 14 15 11 C 0.000000 12 H 1.083485 0.000000 13 H 1.083896 1.824201 0.000000 14 C 3.026360 2.801562 4.109388 0.000000 15 H 2.805209 2.209260 3.847853 1.082806 0.000000 16 H 4.107666 3.843166 5.190097 1.082128 1.821229 17 O 3.444741 4.351314 3.749531 4.187654 4.809569 18 S 4.265420 4.916693 4.891785 3.738107 4.600573 19 O 5.564140 6.270512 6.125322 4.907245 5.862473 16 17 18 19 16 H 0.000000 17 O 4.872301 0.000000 18 S 4.079366 1.675094 0.000000 19 O 5.066389 2.568063 1.437635 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 0.326883 1.023942 0.564342 2 6 0 -0.395419 -1.476463 0.075666 3 6 0 0.580465 0.063686 1.701842 4 1 0 1.453368 0.229777 2.346326 5 6 0 0.208435 -1.251984 1.431455 6 1 0 0.821084 -2.041058 1.879117 7 1 0 -0.706968 -2.516530 -0.136036 8 1 0 0.556477 2.090070 0.870350 9 6 0 -1.515782 -0.473057 -0.182374 10 6 0 -1.120628 0.928715 0.111360 11 6 0 -2.736523 -0.853957 -0.572542 12 1 0 -3.547813 -0.152586 -0.726903 13 1 0 -2.993592 -1.890259 -0.759151 14 6 0 -1.920763 1.995299 0.039936 15 1 0 -2.958284 1.925165 -0.261894 16 1 0 -1.590113 2.996545 0.283200 17 8 0 0.683214 -1.161073 -0.850606 18 16 0 1.339090 0.379952 -0.818814 19 8 0 2.689334 0.353892 -0.325906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6851557 0.9817454 0.8589174 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 351.6051664107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012336 -0.005499 0.001153 Ang= 1.55 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) = -0.773682807966E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014959713 -0.020204677 -0.037743186 2 6 -0.003342048 -0.006638469 -0.010048135 3 6 -0.000076099 0.051329055 0.033579783 4 1 -0.012883717 -0.010867363 -0.011484119 5 6 0.037052222 -0.041241616 0.014304427 6 1 -0.016466207 0.001976000 -0.011771579 7 1 0.004351647 0.001306028 0.004072735 8 1 0.001418082 0.011779980 0.005593453 9 6 -0.004588995 -0.002502451 -0.003261110 10 6 0.008297300 0.005118217 0.001715994 11 6 0.004440306 -0.000442544 0.000701784 12 1 -0.000277626 0.002149208 0.000348156 13 1 -0.001282128 -0.001926686 0.000155351 14 6 0.000401452 0.001636633 0.001087662 15 1 0.000973832 -0.002035474 0.000044408 16 1 -0.002223726 0.000599460 -0.000044818 17 8 -0.010099909 0.012401452 0.002193487 18 16 -0.012881956 -0.003613561 0.009787278 19 8 0.022147282 0.001176808 0.000768428 ------------------------------------------------------------------- Cartesian Forces: Max 0.051329055 RMS 0.014204732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036378222 RMS 0.005866934 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.45D-02 DEPred=-4.55D-02 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-01 DXNew= 8.4853D-01 1.9285D+00 Trust test= 7.57D-01 RLast= 6.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.00680 0.00964 0.01221 0.01353 Eigenvalues --- 0.01630 0.02681 0.02681 0.02681 0.02682 Eigenvalues --- 0.03230 0.04800 0.05485 0.06783 0.07607 Eigenvalues --- 0.07954 0.09122 0.11044 0.11708 0.12166 Eigenvalues --- 0.12786 0.14037 0.14929 0.15675 0.16000 Eigenvalues --- 0.16000 0.16000 0.18908 0.21197 0.24465 Eigenvalues --- 0.24959 0.25640 0.26963 0.27548 0.28343 Eigenvalues --- 0.29244 0.29812 0.31078 0.31328 0.31487 Eigenvalues --- 0.31579 0.32526 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.44766 0.50254 0.53918 0.62621 Eigenvalues --- 0.69158 RFO step: Lambda=-2.97908815D-02 EMin= 5.47493076D-03 Quartic linear search produced a step of 0.17881. Iteration 1 RMS(Cart)= 0.03925518 RMS(Int)= 0.01843866 Iteration 2 RMS(Cart)= 0.01351411 RMS(Int)= 0.00380435 Iteration 3 RMS(Cart)= 0.00038844 RMS(Int)= 0.00378001 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00378001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85361 -0.00994 -0.00540 -0.03654 -0.03993 2.81368 R2 2.14047 -0.01138 -0.00598 -0.03171 -0.03769 2.10278 R3 2.87186 -0.00820 -0.00246 -0.01930 -0.02219 2.84966 R4 3.46001 0.01203 0.01867 0.01223 0.03049 3.49050 R5 2.83660 0.00142 0.00525 -0.00176 0.00450 2.84110 R6 2.09037 -0.00024 0.00000 -0.00012 -0.00013 2.09024 R7 2.88369 -0.00157 0.00558 -0.00468 0.00016 2.88385 R8 2.75207 -0.00182 -0.00702 -0.00081 -0.00859 2.74348 R9 2.07432 -0.00639 0.00118 -0.01742 -0.01624 2.05807 R10 2.63378 -0.03638 0.03415 -0.11880 -0.08116 2.55262 R11 2.06869 -0.00538 0.00354 -0.01492 -0.01138 2.05731 R12 2.80762 -0.00741 0.00793 -0.01494 -0.00855 2.79908 R13 2.52653 -0.00284 0.00736 -0.00686 0.00050 2.52703 R14 2.52328 0.00029 0.00645 -0.00104 0.00541 2.52868 R15 2.04749 -0.00123 0.00132 -0.00377 -0.00245 2.04504 R16 2.04827 -0.00146 0.00124 -0.00434 -0.00311 2.04516 R17 2.04621 -0.00106 0.00123 -0.00331 -0.00208 2.04412 R18 2.04492 -0.00139 0.00095 -0.00404 -0.00309 2.04183 R19 3.16547 0.00760 0.01365 0.00903 0.02071 3.18618 R20 2.71674 0.02206 -0.01225 0.06416 0.05191 2.76865 A1 1.94013 0.00321 0.00073 0.02034 0.01897 1.95910 A2 1.92264 0.00052 0.00671 0.01341 0.02060 1.94325 A3 1.82611 -0.00247 -0.00808 -0.01932 -0.02582 1.80029 A4 1.90983 0.00023 0.00079 0.01840 0.01827 1.92809 A5 2.00764 -0.00212 0.00615 -0.01835 -0.01275 1.99489 A6 1.85392 0.00051 -0.00648 -0.01630 -0.02246 1.83145 A7 2.01172 0.00312 0.00450 0.00621 0.00953 2.02124 A8 1.92810 -0.00221 0.00365 -0.00097 0.00339 1.93149 A9 1.81743 0.00156 -0.00541 0.01551 0.01131 1.82873 A10 1.95963 -0.00056 0.00249 0.00276 0.00463 1.96426 A11 1.86554 -0.00480 -0.00144 -0.01982 -0.02194 1.84361 A12 1.86902 0.00302 -0.00517 -0.00448 -0.00952 1.85950 A13 2.07099 -0.00234 0.00501 0.03770 0.02195 2.09294 A14 1.99251 0.00767 0.00145 0.02932 0.02805 2.02055 A15 2.05896 0.00126 0.01733 0.06910 0.06769 2.12666 A16 2.00841 0.00168 -0.00262 0.00692 0.00348 2.01188 A17 2.07910 -0.00138 0.00675 0.03807 0.02756 2.10667 A18 2.03948 0.00475 0.01805 0.07483 0.07715 2.11664 A19 1.97326 -0.00222 0.00345 -0.00989 -0.00722 1.96604 A20 2.13220 0.00061 -0.00400 0.00392 0.00026 2.13246 A21 2.17649 0.00155 0.00057 0.00663 0.00755 2.18404 A22 1.95129 0.00050 0.00479 0.00363 0.00796 1.95925 A23 2.13726 0.00067 -0.00478 0.00237 -0.00220 2.13507 A24 2.19407 -0.00123 0.00001 -0.00598 -0.00574 2.18833 A25 2.14222 0.00121 0.00322 0.00506 0.00826 2.15049 A26 2.14026 0.00123 0.00337 0.00499 0.00835 2.14861 A27 2.00070 -0.00244 -0.00658 -0.01005 -0.01664 1.98406 A28 2.13808 0.00146 0.00326 0.00648 0.00974 2.14783 A29 2.14594 0.00115 0.00324 0.00437 0.00761 2.15355 A30 1.99915 -0.00261 -0.00650 -0.01085 -0.01735 1.98179 A31 2.06822 -0.00462 0.00520 -0.02852 -0.02372 2.04450 A32 1.69255 -0.00435 0.00009 0.00695 0.00625 1.69880 A33 1.84065 0.00457 -0.00098 0.02645 0.02545 1.86611 A34 1.93647 -0.00054 0.00176 0.00091 0.00300 1.93946 D1 -0.68183 0.01104 0.03595 0.25868 0.29417 -0.38766 D2 3.04963 -0.00033 -0.00285 0.01201 0.00944 3.05907 D3 -2.80183 0.00826 0.03014 0.21278 0.24232 -2.55951 D4 0.92964 -0.00311 -0.00866 -0.03390 -0.04242 0.88722 D5 1.49536 0.00871 0.03863 0.23559 0.27269 1.76805 D6 -1.05636 -0.00265 -0.00017 -0.01109 -0.01204 -1.06840 D7 -0.91083 0.00586 0.00546 0.04244 0.04668 -0.86415 D8 2.19651 0.00384 0.00595 0.04259 0.04752 2.24403 D9 -3.04877 0.00137 -0.00011 -0.00385 -0.00459 -3.05336 D10 0.05858 -0.00066 0.00038 -0.00369 -0.00375 0.05483 D11 1.05733 0.00349 -0.00402 0.01776 0.01434 1.07168 D12 -2.11850 0.00146 -0.00353 0.01792 0.01518 -2.10333 D13 0.97918 -0.00201 0.00431 0.00008 0.00635 0.98553 D14 -1.01146 -0.00105 0.00265 -0.01019 -0.00608 -1.01754 D15 3.11286 -0.00103 0.00332 0.00075 0.00453 3.11738 D16 1.12222 -0.00008 0.00166 -0.00952 -0.00791 1.11431 D17 -1.05490 -0.00169 0.00362 0.00086 0.00391 -1.05099 D18 -3.04553 -0.00073 0.00195 -0.00940 -0.00853 -3.05406 D19 -3.12496 0.00074 0.00012 -0.01129 -0.01128 -3.13624 D20 0.60552 -0.00945 -0.03791 -0.23879 -0.27636 0.32917 D21 -0.88078 0.00063 0.01016 -0.00300 0.00666 -0.87412 D22 2.84971 -0.00955 -0.02786 -0.23051 -0.25841 2.59130 D23 1.12061 0.00396 0.00300 -0.00046 0.00315 1.12376 D24 -1.43209 -0.00623 -0.03503 -0.22796 -0.26192 -1.69401 D25 0.85807 -0.00383 -0.00742 -0.01059 -0.01695 0.84111 D26 -2.23250 -0.00264 -0.00791 -0.02451 -0.03147 -2.26397 D27 3.13020 -0.00191 0.00344 -0.00063 0.00303 3.13323 D28 0.03963 -0.00073 0.00295 -0.01455 -0.01148 0.02815 D29 -1.11053 -0.00619 -0.00011 -0.02594 -0.02678 -1.13730 D30 2.08209 -0.00501 -0.00060 -0.03986 -0.04129 2.04079 D31 -1.04365 0.00402 -0.00165 0.03338 0.03033 -1.01332 D32 3.10263 0.00196 -0.00328 0.02789 0.02438 3.12701 D33 0.99919 0.00358 -0.00259 0.03766 0.03528 1.03447 D34 -0.01694 0.00202 0.00057 0.02009 0.02065 0.00372 D35 2.54962 0.00985 0.03299 0.23003 0.26985 2.81947 D36 -2.57297 -0.00795 -0.03229 -0.21362 -0.25334 -2.82631 D37 -0.00642 -0.00012 0.00012 -0.00368 -0.00414 -0.01056 D38 0.02746 -0.00159 -0.00021 -0.01716 -0.01749 0.00998 D39 -3.07854 0.00047 -0.00060 -0.01753 -0.01845 -3.09699 D40 3.11652 -0.00285 0.00012 -0.00294 -0.00273 3.11379 D41 0.01052 -0.00079 -0.00027 -0.00331 -0.00369 0.00682 D42 3.10553 -0.00042 0.00032 0.01381 0.01424 3.11977 D43 -0.03536 -0.00086 -0.00046 0.00492 0.00457 -0.03079 D44 0.02105 0.00102 -0.00028 -0.00127 -0.00167 0.01938 D45 -3.11985 0.00059 -0.00106 -0.01016 -0.01134 -3.13118 D46 -3.11760 0.00104 -0.00022 -0.00232 -0.00264 -3.12024 D47 0.01754 0.00108 -0.00038 -0.00099 -0.00147 0.01608 D48 -0.01517 -0.00124 0.00042 -0.00192 -0.00141 -0.01658 D49 3.11997 -0.00119 0.00026 -0.00059 -0.00023 3.11974 D50 0.03714 -0.00133 -0.00101 -0.02317 -0.02397 0.01317 D51 1.94895 0.00161 -0.00159 0.00938 0.00789 1.95684 Item Value Threshold Converged? Maximum Force 0.036378 0.000450 NO RMS Force 0.005867 0.000300 NO Maximum Displacement 0.229620 0.001800 NO RMS Displacement 0.051133 0.001200 NO Predicted change in Energy=-2.169101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827479 -0.503783 -0.030925 2 6 0 -3.698399 1.988167 0.006959 3 6 0 -2.263243 0.385130 -1.083731 4 1 0 -1.353698 0.096147 -1.608445 5 6 0 -2.705269 1.661509 -1.073472 6 1 0 -2.159340 2.452800 -1.584397 7 1 0 -4.070291 3.029795 0.020296 8 1 0 -2.489811 -1.557986 -0.144216 9 6 0 -4.828717 0.963062 0.027352 10 6 0 -4.333493 -0.432601 -0.001877 11 6 0 -6.116644 1.322887 0.026069 12 1 0 -6.931179 0.610403 0.020587 13 1 0 -6.442060 2.354980 0.038555 14 6 0 -5.102532 -1.526956 -0.041038 15 1 0 -6.183564 -1.488865 -0.040185 16 1 0 -4.706000 -2.531251 -0.081226 17 8 0 -2.964463 1.818933 1.248080 18 16 0 -2.282373 0.304496 1.537928 19 8 0 -0.819178 0.368190 1.498740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640029 0.000000 3 C 1.488935 2.412262 0.000000 4 H 2.240650 3.418610 1.089086 0.000000 5 C 2.406310 1.503444 1.350791 2.136188 0.000000 6 H 3.406034 2.262079 2.129958 2.490673 1.088680 7 H 3.746116 1.106106 3.388001 4.317287 2.220770 8 H 1.112743 3.749499 2.170189 2.484124 3.357840 9 C 2.481932 1.526065 2.854850 3.937402 2.491721 10 C 1.507975 2.502706 2.474879 3.426340 2.860896 11 C 3.762789 2.508161 4.118221 5.182874 3.600158 12 H 4.252578 3.514155 4.802072 5.833223 4.490000 13 H 4.608965 2.768253 4.754193 5.805718 3.959939 14 C 2.494564 3.785496 3.578386 4.375498 4.120570 15 H 3.497682 4.274110 4.468754 5.319709 4.805317 16 H 2.764417 4.631218 3.934127 4.524770 4.750444 17 O 2.655115 1.451787 2.825747 3.704361 2.341276 18 S 1.847094 2.680250 2.622968 3.287173 2.973169 19 O 2.670859 3.624866 2.958846 3.164541 3.441844 6 7 8 9 10 6 H 0.000000 7 H 2.561190 0.000000 8 H 4.274311 4.855174 0.000000 9 C 3.455811 2.201510 3.443196 0.000000 10 C 3.944217 3.472456 2.164697 1.481207 0.000000 11 C 4.419339 2.664795 4.634905 1.337248 2.502428 12 H 5.361049 3.746751 4.945181 2.131844 2.799345 13 H 4.580964 2.465968 5.564619 2.130830 3.495468 14 C 5.184862 4.672608 2.614941 2.505960 1.338121 15 H 5.840864 4.988775 3.695864 2.802163 2.130710 16 H 5.795323 5.598185 2.421302 3.498153 2.132930 17 O 3.012131 2.048535 3.683391 2.387078 2.916512 18 S 3.791999 3.595429 2.518229 3.033054 2.668596 19 O 3.955675 4.454175 3.033228 4.312222 3.904296 11 12 13 14 15 11 C 0.000000 12 H 1.082188 0.000000 13 H 1.082251 1.811935 0.000000 14 C 3.025645 2.813547 4.107322 0.000000 15 H 2.813329 2.229248 3.853332 1.081703 0.000000 16 H 4.105583 3.851205 5.186860 1.080492 1.808715 17 O 3.416961 4.324595 3.720750 4.174702 4.792053 18 S 4.245524 4.899724 4.873972 3.714921 4.574481 19 O 5.580623 6.292866 6.139730 4.930478 5.881631 16 17 18 19 16 H 0.000000 17 O 4.870741 0.000000 18 S 4.066582 1.686054 0.000000 19 O 5.100043 2.601871 1.465105 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 0.315722 1.022931 0.592526 2 6 0 -0.389877 -1.469929 0.085049 3 6 0 0.591249 0.047458 1.683153 4 1 0 1.295148 0.301775 2.474327 5 6 0 0.231070 -1.230193 1.433120 6 1 0 0.641644 -2.056531 2.010890 7 1 0 -0.693044 -2.512329 -0.126995 8 1 0 0.556612 2.067535 0.890808 9 6 0 -1.512166 -0.469481 -0.176575 10 6 0 -1.112184 0.926060 0.117457 11 6 0 -2.726958 -0.852346 -0.583916 12 1 0 -3.540336 -0.159452 -0.755512 13 1 0 -2.986388 -1.884449 -0.780706 14 6 0 -1.909603 1.996587 0.024395 15 1 0 -2.940970 1.938062 -0.296444 16 1 0 -1.588929 2.999715 0.265986 17 8 0 0.663633 -1.167590 -0.866998 18 16 0 1.329217 0.380545 -0.811726 19 8 0 2.719527 0.341396 -0.351252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6816443 0.9808471 0.8615972 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 351.5675523949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001183 0.001163 0.001096 Ang= 0.23 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) = -0.268349110976E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9992 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 -0.006742223 -0.013195244 -0.015492291 2 6 -0.000896768 -0.001841380 -0.003965494 3 6 0.008591777 0.013400933 0.006937884 4 1 -0.006566965 -0.006090413 -0.004995071 5 6 0.013576002 -0.002111857 0.003174909 6 1 -0.010552727 0.000620131 -0.004093319 7 1 0.003336777 0.001418252 0.001896998 8 1 0.003328144 0.002525400 0.004069775 9 6 -0.006273325 0.000562027 -0.003730118 10 6 -0.001137075 -0.001180121 -0.000031512 11 6 0.004448990 -0.000818838 0.001086953 12 1 -0.000059359 0.000823733 0.000148532 13 1 -0.000459075 -0.000743636 -0.000155638 14 6 0.001213398 0.003030882 0.001144111 15 1 0.000577121 -0.000725654 0.000129704 16 1 -0.000837847 0.000233347 -0.000041236 17 8 -0.005773297 0.006413676 0.002783363 18 16 0.010299255 -0.002231226 0.011576721 19 8 -0.006072806 -0.000090009 -0.000444272 ------------------------------------------------------------------- Cartesian Forces: Max 0.015492291 RMS 0.005495933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010118261 RMS 0.002252141 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.91D-02 DEPred=-2.17D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 1.4270D+00 2.3573D+00 Trust test= 8.80D-01 RLast= 7.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.00623 0.00962 0.01020 0.01507 Eigenvalues --- 0.01584 0.02681 0.02681 0.02682 0.02683 Eigenvalues --- 0.03253 0.04692 0.05131 0.06873 0.07599 Eigenvalues --- 0.07871 0.09077 0.10841 0.12243 0.12965 Eigenvalues --- 0.14156 0.14307 0.15141 0.15753 0.16000 Eigenvalues --- 0.16000 0.16000 0.18717 0.21026 0.23916 Eigenvalues --- 0.24959 0.25327 0.27129 0.27649 0.28303 Eigenvalues --- 0.29242 0.29850 0.30672 0.31438 0.31545 Eigenvalues --- 0.31593 0.33971 0.37229 0.37230 0.37230 Eigenvalues --- 0.37320 0.43544 0.51142 0.53911 0.62076 Eigenvalues --- 0.68283 RFO step: Lambda=-6.18204672D-03 EMin= 5.01833631D-03 Quartic linear search produced a step of 0.61162. Iteration 1 RMS(Cart)= 0.05041837 RMS(Int)= 0.01568416 Iteration 2 RMS(Cart)= 0.01172467 RMS(Int)= 0.00482336 Iteration 3 RMS(Cart)= 0.00028031 RMS(Int)= 0.00481334 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00481334 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81368 0.00410 -0.02442 0.04150 0.01934 2.83302 R2 2.10278 -0.00180 -0.02305 0.01136 -0.01170 2.09108 R3 2.84966 0.00061 -0.01357 0.02026 0.00653 2.85619 R4 3.49050 0.01012 0.01865 0.03026 0.04814 3.53864 R5 2.84110 0.00172 0.00275 -0.00120 0.00283 2.84393 R6 2.09024 0.00024 -0.00008 0.00040 0.00032 2.09056 R7 2.88385 0.00106 0.00010 0.00363 0.00294 2.88678 R8 2.74348 0.00219 -0.00525 0.00964 0.00350 2.74698 R9 2.05807 -0.00146 -0.00994 -0.00045 -0.01039 2.04769 R10 2.55262 -0.00106 -0.04964 0.02144 -0.02410 2.52852 R11 2.05731 -0.00292 -0.00696 -0.01042 -0.01739 2.03992 R12 2.79908 -0.00056 -0.00523 0.00495 -0.00152 2.79756 R13 2.52703 -0.00399 0.00031 -0.01434 -0.01403 2.51300 R14 2.52868 -0.00266 0.00331 -0.01275 -0.00945 2.51924 R15 2.04504 -0.00050 -0.00150 -0.00035 -0.00185 2.04319 R16 2.04516 -0.00057 -0.00190 -0.00030 -0.00221 2.04295 R17 2.04412 -0.00060 -0.00128 -0.00096 -0.00224 2.04188 R18 2.04183 -0.00052 -0.00189 -0.00015 -0.00204 2.03979 R19 3.18618 0.00677 0.01267 0.01280 0.02264 3.20882 R20 2.76865 -0.00606 0.03175 -0.05704 -0.02529 2.74336 A1 1.95910 0.00090 0.01161 0.00980 0.01873 1.97783 A2 1.94325 -0.00084 0.01260 -0.01406 -0.00115 1.94209 A3 1.80029 0.00128 -0.01579 0.02508 0.01201 1.81231 A4 1.92809 0.00186 0.01117 0.02734 0.03735 1.96544 A5 1.99489 -0.00170 -0.00780 -0.03777 -0.04645 1.94844 A6 1.83145 -0.00180 -0.01374 -0.01358 -0.02731 1.80414 A7 2.02124 -0.00090 0.00583 -0.01736 -0.01292 2.00832 A8 1.93149 -0.00057 0.00207 -0.01580 -0.01302 1.91847 A9 1.82873 0.00348 0.00692 0.03789 0.04702 1.87575 A10 1.96426 0.00083 0.00283 0.01330 0.01611 1.98037 A11 1.84361 -0.00205 -0.01342 -0.01424 -0.02875 1.81485 A12 1.85950 -0.00067 -0.00582 -0.00012 -0.00612 1.85339 A13 2.09294 -0.00258 0.01342 -0.00799 -0.01845 2.07449 A14 2.02055 0.00071 0.01715 -0.00458 0.00949 2.03005 A15 2.12666 0.00302 0.04140 0.03173 0.05008 2.17673 A16 2.01188 -0.00019 0.00213 -0.00566 -0.00510 2.00678 A17 2.10667 -0.00341 0.01686 -0.01334 -0.01807 2.08860 A18 2.11664 0.00465 0.04719 0.04039 0.06736 2.18399 A19 1.96604 0.00039 -0.00442 -0.00067 -0.00678 1.95927 A20 2.13246 -0.00059 0.00016 0.00013 0.00049 2.13295 A21 2.18404 0.00021 0.00462 0.00202 0.00682 2.19086 A22 1.95925 0.00062 0.00487 0.00035 0.00463 1.96388 A23 2.13507 0.00059 -0.00134 0.00447 0.00329 2.13836 A24 2.18833 -0.00121 -0.00351 -0.00411 -0.00743 2.18090 A25 2.15049 0.00045 0.00505 0.00028 0.00533 2.15581 A26 2.14861 0.00045 0.00511 0.00031 0.00541 2.15402 A27 1.98406 -0.00090 -0.01018 -0.00055 -0.01073 1.97333 A28 2.14783 0.00048 0.00596 -0.00024 0.00572 2.15355 A29 2.15355 0.00047 0.00466 0.00093 0.00558 2.15914 A30 1.98179 -0.00095 -0.01061 -0.00068 -0.01129 1.97050 A31 2.04450 -0.00071 -0.01451 0.00755 -0.00682 2.03768 A32 1.69880 -0.00178 0.00382 -0.00978 -0.00712 1.69168 A33 1.86611 -0.00005 0.01557 -0.01620 -0.00062 1.86548 A34 1.93946 -0.00025 0.00183 -0.00430 -0.00218 1.93729 D1 -0.38766 0.00582 0.17992 0.10430 0.28119 -0.10648 D2 3.05907 0.00130 0.00577 0.03257 0.03943 3.09850 D3 -2.55951 0.00332 0.14821 0.07163 0.21711 -2.34240 D4 0.88722 -0.00120 -0.02594 -0.00010 -0.02465 0.86257 D5 1.76805 0.00508 0.16678 0.08007 0.24280 2.01085 D6 -1.06840 0.00056 -0.00737 0.00834 0.00104 -1.06736 D7 -0.86415 0.00136 0.02855 0.01346 0.03950 -0.82465 D8 2.24403 0.00121 0.02906 0.03547 0.06272 2.30676 D9 -3.05336 -0.00059 -0.00281 -0.00931 -0.01386 -3.06722 D10 0.05483 -0.00074 -0.00229 0.01270 0.00936 0.06418 D11 1.07168 0.00154 0.00877 0.02933 0.03883 1.11051 D12 -2.10333 0.00139 0.00928 0.05134 0.06205 -2.04127 D13 0.98553 -0.00151 0.00389 -0.01327 -0.00791 0.97762 D14 -1.01754 -0.00053 -0.00372 -0.00020 -0.00260 -1.02015 D15 3.11738 -0.00048 0.00277 -0.00529 -0.00288 3.11451 D16 1.11431 0.00050 -0.00484 0.00779 0.00243 1.11674 D17 -1.05099 -0.00041 0.00239 -0.00275 -0.00071 -1.05170 D18 -3.05406 0.00058 -0.00522 0.01033 0.00460 -3.04946 D19 -3.13624 -0.00047 -0.00690 -0.02671 -0.03495 3.11199 D20 0.32917 -0.00481 -0.16902 -0.10429 -0.26987 0.05929 D21 -0.87412 -0.00062 0.00408 -0.03808 -0.03553 -0.90964 D22 2.59130 -0.00495 -0.15805 -0.11566 -0.27046 2.32084 D23 1.12376 0.00020 0.00193 -0.02525 -0.02363 1.10012 D24 -1.69401 -0.00413 -0.16020 -0.10284 -0.25856 -1.95258 D25 0.84111 0.00101 -0.01037 0.05470 0.04660 0.88772 D26 -2.26397 0.00067 -0.01925 0.01255 -0.00483 -2.26880 D27 3.13323 -0.00001 0.00185 0.02817 0.03104 -3.11891 D28 0.02815 -0.00036 -0.00702 -0.01398 -0.02039 0.00776 D29 -1.13730 -0.00244 -0.01638 0.01795 0.00110 -1.13620 D30 2.04079 -0.00278 -0.02526 -0.02419 -0.05033 1.99046 D31 -1.01332 0.00037 0.01855 0.00781 0.02506 -0.98826 D32 3.12701 0.00067 0.01491 0.01577 0.03126 -3.12492 D33 1.03447 0.00107 0.02158 0.00764 0.02983 1.06430 D34 0.00372 0.00081 0.01263 0.01084 0.02322 0.02694 D35 2.81947 0.00353 0.16505 0.07798 0.25460 3.07407 D36 -2.82631 -0.00273 -0.15495 -0.05467 -0.22080 -3.04712 D37 -0.01056 0.00000 -0.00253 0.01247 0.01057 0.00001 D38 0.00998 -0.00068 -0.01069 -0.03306 -0.04395 -0.03397 D39 -3.09699 -0.00057 -0.01128 -0.05608 -0.06809 3.11810 D40 3.11379 -0.00034 -0.00167 0.01051 0.00935 3.12314 D41 0.00682 -0.00023 -0.00226 -0.01251 -0.01479 -0.00797 D42 3.11977 0.00031 0.00871 0.02572 0.03491 -3.12851 D43 -0.03079 0.00032 0.00280 0.03254 0.03581 0.00501 D44 0.01938 -0.00007 -0.00102 -0.02178 -0.02327 -0.00389 D45 -3.13118 -0.00007 -0.00693 -0.01496 -0.02237 3.12963 D46 -3.12024 -0.00007 -0.00162 -0.01780 -0.01970 -3.13995 D47 0.01608 0.00002 -0.00090 -0.01377 -0.01496 0.00112 D48 -0.01658 -0.00020 -0.00086 0.00731 0.00674 -0.00984 D49 3.11974 -0.00011 -0.00014 0.01134 0.01148 3.13123 D50 0.01317 -0.00031 -0.01466 -0.00532 -0.01961 -0.00644 D51 1.95684 -0.00127 0.00482 -0.02909 -0.02420 1.93264 Item Value Threshold Converged? Maximum Force 0.010118 0.000450 NO RMS Force 0.002252 0.000300 NO Maximum Displacement 0.296615 0.001800 NO RMS Displacement 0.059973 0.001200 NO Predicted change in Energy=-6.561275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805540 -0.508119 -0.044202 2 6 0 -3.673439 1.982316 0.032940 3 6 0 -2.228245 0.418155 -1.071945 4 1 0 -1.448950 0.050152 -1.728784 5 6 0 -2.676068 1.678876 -1.052427 6 1 0 -2.316302 2.475793 -1.685490 7 1 0 -4.022508 3.031464 0.068778 8 1 0 -2.433847 -1.546640 -0.132392 9 6 0 -4.811174 0.963661 -0.006082 10 6 0 -4.314845 -0.430965 -0.022530 11 6 0 -6.089867 1.328856 -0.005652 12 1 0 -6.911481 0.626200 -0.021062 13 1 0 -6.414611 2.359755 0.017444 14 6 0 -5.088134 -1.516863 -0.030545 15 1 0 -6.167869 -1.478075 -0.016805 16 1 0 -4.704284 -2.525492 -0.051852 17 8 0 -3.002253 1.791684 1.308181 18 16 0 -2.308898 0.266853 1.586527 19 8 0 -0.859420 0.347446 1.590954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638459 0.000000 3 C 1.499169 2.399158 0.000000 4 H 2.233790 3.432970 1.083589 0.000000 5 C 2.411686 1.504941 1.338038 2.148492 0.000000 6 H 3.440481 2.244625 2.148969 2.576414 1.079479 7 H 3.744653 1.106276 3.368979 4.329279 2.213481 8 H 1.106553 3.743990 2.187568 2.463379 3.362900 9 C 2.488003 1.527620 2.846957 3.886741 2.482952 10 C 1.511431 2.497680 2.485191 3.369886 2.863164 11 C 3.763346 2.503522 4.108343 5.112962 3.587796 12 H 4.259809 3.510966 4.804200 5.752164 4.484481 13 H 4.610195 2.767078 4.741544 5.748162 3.947775 14 C 2.495594 3.774870 3.606629 4.310825 4.132198 15 H 3.499546 4.266024 4.497738 5.247337 4.819910 16 H 2.770394 4.624950 3.979499 4.476968 4.774047 17 O 2.675207 1.453641 2.854938 3.829993 2.385706 18 S 1.872568 2.686711 2.663995 3.431874 3.015411 19 O 2.681997 3.608173 2.994948 3.384759 3.472806 6 7 8 9 10 6 H 0.000000 7 H 2.509455 0.000000 8 H 4.313456 4.850089 0.000000 9 C 3.366206 2.214364 3.459661 0.000000 10 C 3.899853 3.475948 2.189738 1.480404 0.000000 11 C 4.286854 2.679251 4.653067 1.329821 2.499592 12 H 5.225609 3.760257 4.978237 2.127297 2.803591 13 H 4.439548 2.485153 5.579324 2.126180 3.492669 14 C 5.134511 4.672548 2.656407 2.496058 1.333122 15 H 5.766468 4.994582 3.736440 2.793351 2.128420 16 H 5.777896 5.599923 2.473766 3.491090 2.130626 17 O 3.146522 2.028324 3.680048 2.384346 2.904111 18 S 3.947855 3.589303 2.501810 3.046855 2.664552 19 O 4.169826 4.418835 3.006045 4.306577 3.892199 11 12 13 14 15 11 C 0.000000 12 H 1.081209 0.000000 13 H 1.081084 1.803767 0.000000 14 C 3.016987 2.813789 4.097561 0.000000 15 H 2.808037 2.231805 3.845906 1.080519 0.000000 16 H 4.096093 3.847835 5.176452 1.079411 1.800109 17 O 3.387289 4.290374 3.692275 4.133953 4.740046 18 S 4.237760 4.888481 4.868176 3.677052 4.528477 19 O 5.556068 6.269270 6.114366 4.897645 5.839267 16 17 18 19 16 H 0.000000 17 O 4.835764 0.000000 18 S 4.027325 1.698036 0.000000 19 O 5.073023 2.599523 1.451724 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 0.330110 0.992481 0.667009 2 6 0 -0.395235 -1.463793 0.032925 3 6 0 0.577175 -0.053251 1.712433 4 1 0 1.095956 0.228055 2.621223 5 6 0 0.195747 -1.298898 1.407115 6 1 0 0.358474 -2.167858 2.026554 7 1 0 -0.684055 -2.498305 -0.232053 8 1 0 0.624023 2.010087 0.987248 9 6 0 -1.515434 -0.446665 -0.177375 10 6 0 -1.090965 0.931882 0.155835 11 6 0 -2.716350 -0.797852 -0.627811 12 1 0 -3.520278 -0.094569 -0.795456 13 1 0 -2.986704 -1.815956 -0.870950 14 6 0 -1.857909 2.016175 0.040424 15 1 0 -2.875565 1.988909 -0.321729 16 1 0 -1.530328 3.011847 0.298213 17 8 0 0.640922 -1.130640 -0.930641 18 16 0 1.342084 0.410084 -0.796970 19 8 0 2.719364 0.317636 -0.347466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6562076 0.9809726 0.8680625 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 351.3316833472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.017895 0.005109 0.007236 Ang= -2.29 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) = -0.334714107915E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9990 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 -0.001984795 -0.000131789 -0.004607759 2 6 0.001246682 0.000803187 0.002497377 3 6 0.001160581 -0.008297789 0.001573190 4 1 -0.000692635 -0.001570840 -0.000609644 5 6 -0.000003001 0.005168270 0.001000695 6 1 -0.001548908 0.000952241 -0.000928500 7 1 0.001195557 0.001227673 0.000911466 8 1 0.001045187 0.001416972 0.000862639 9 6 0.003663022 0.000278075 0.000354730 10 6 0.005840728 0.000933569 -0.001531223 11 6 -0.004492910 0.001405906 0.000133547 12 1 -0.000548457 -0.000073424 -0.000270247 13 1 -0.000369329 0.000355043 -0.000180619 14 6 -0.001679779 -0.002888403 0.000892795 15 1 -0.000336061 -0.000196601 -0.000088228 16 1 0.000004178 -0.000394236 -0.000180539 17 8 -0.003869454 0.001150733 -0.001786226 18 16 -0.003277963 -0.000189880 0.001917317 19 8 0.004647358 0.000051294 0.000039230 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297789 RMS 0.002258600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007143625 RMS 0.001370594 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.64D-03 DEPred=-6.56D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-01 DXNew= 2.4000D+00 2.2684D+00 Trust test= 1.01D+00 RLast= 7.56D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00593 0.00922 0.00966 0.01449 Eigenvalues --- 0.01594 0.02681 0.02681 0.02682 0.02687 Eigenvalues --- 0.03218 0.04627 0.04851 0.06978 0.07751 Eigenvalues --- 0.07919 0.09113 0.10508 0.12493 0.12605 Eigenvalues --- 0.14171 0.15108 0.15836 0.15932 0.16000 Eigenvalues --- 0.16000 0.16001 0.18514 0.20790 0.23618 Eigenvalues --- 0.24992 0.25258 0.27115 0.27629 0.28276 Eigenvalues --- 0.29271 0.29878 0.30747 0.31457 0.31554 Eigenvalues --- 0.31596 0.34812 0.37229 0.37230 0.37230 Eigenvalues --- 0.37435 0.43891 0.51502 0.53920 0.62642 Eigenvalues --- 0.68988 RFO step: Lambda=-9.53281742D-04 EMin= 4.47346260D-03 Quartic linear search produced a step of 0.13996. Iteration 1 RMS(Cart)= 0.02999672 RMS(Int)= 0.00076224 Iteration 2 RMS(Cart)= 0.00062812 RMS(Int)= 0.00058865 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00058865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83302 -0.00345 0.00271 -0.01691 -0.01418 2.81884 R2 2.09108 -0.00105 -0.00164 -0.00535 -0.00699 2.08410 R3 2.85619 -0.00232 0.00091 -0.01100 -0.01009 2.84610 R4 3.53864 0.00212 0.00674 0.00662 0.01317 3.55181 R5 2.84393 0.00076 0.00040 0.00359 0.00438 2.84831 R6 2.09056 0.00082 0.00004 0.00264 0.00268 2.09324 R7 2.88678 0.00077 0.00041 0.00449 0.00479 2.89158 R8 2.74698 -0.00248 0.00049 -0.01373 -0.01325 2.73373 R9 2.04769 0.00040 -0.00145 -0.00045 -0.00191 2.04578 R10 2.52852 0.00714 -0.00337 0.00982 0.00694 2.53547 R11 2.03992 0.00073 -0.00243 0.00065 -0.00179 2.03813 R12 2.79756 0.00314 -0.00021 0.01142 0.01107 2.80863 R13 2.51300 0.00567 -0.00196 0.01074 0.00878 2.52177 R14 2.51924 0.00400 -0.00132 0.00767 0.00635 2.52558 R15 2.04319 0.00047 -0.00026 0.00127 0.00101 2.04420 R16 2.04295 0.00045 -0.00031 0.00117 0.00086 2.04382 R17 2.04188 0.00033 -0.00031 0.00087 0.00056 2.04244 R18 2.03979 0.00037 -0.00029 0.00097 0.00068 2.04047 R19 3.20882 0.00200 0.00317 0.00289 0.00573 3.21455 R20 2.74336 0.00464 -0.00354 0.01429 0.01075 2.75411 A1 1.97783 -0.00079 0.00262 -0.00403 -0.00137 1.97646 A2 1.94209 0.00028 -0.00016 -0.00691 -0.00732 1.93477 A3 1.81231 0.00087 0.00168 0.01416 0.01606 1.82837 A4 1.96544 0.00056 0.00523 0.01065 0.01573 1.98117 A5 1.94844 0.00004 -0.00650 -0.01026 -0.01682 1.93161 A6 1.80414 -0.00095 -0.00382 -0.00369 -0.00734 1.79680 A7 2.00832 0.00007 -0.00181 -0.00085 -0.00279 2.00553 A8 1.91847 -0.00122 -0.00182 -0.00674 -0.00840 1.91007 A9 1.87575 0.00110 0.00658 0.00711 0.01391 1.88966 A10 1.98037 0.00110 0.00225 0.01341 0.01571 1.99608 A11 1.81485 -0.00062 -0.00402 -0.01068 -0.01479 1.80007 A12 1.85339 -0.00040 -0.00086 -0.00279 -0.00370 1.84968 A13 2.07449 -0.00098 -0.00258 -0.00920 -0.01351 2.06098 A14 2.03005 -0.00037 0.00133 -0.00174 -0.00074 2.02931 A15 2.17673 0.00135 0.00701 0.00908 0.01441 2.19114 A16 2.00678 -0.00039 -0.00071 0.00341 0.00159 2.00837 A17 2.08860 -0.00090 -0.00253 -0.00726 -0.01278 2.07582 A18 2.18399 0.00132 0.00943 0.00856 0.01500 2.19900 A19 1.95927 -0.00029 -0.00095 -0.00149 -0.00286 1.95641 A20 2.13295 -0.00007 0.00007 -0.00012 0.00006 2.13301 A21 2.19086 0.00036 0.00095 0.00182 0.00288 2.19374 A22 1.96388 0.00083 0.00065 0.00007 0.00045 1.96433 A23 2.13836 -0.00097 0.00046 -0.00208 -0.00155 2.13681 A24 2.18090 0.00013 -0.00104 0.00212 0.00115 2.18204 A25 2.15581 0.00024 0.00075 0.00199 0.00270 2.15851 A26 2.15402 0.00014 0.00076 0.00130 0.00202 2.15604 A27 1.97333 -0.00037 -0.00150 -0.00319 -0.00472 1.96861 A28 2.15355 0.00019 0.00080 0.00169 0.00248 2.15603 A29 2.15914 0.00004 0.00078 0.00066 0.00143 2.16057 A30 1.97050 -0.00023 -0.00158 -0.00235 -0.00394 1.96656 A31 2.03768 0.00050 -0.00095 -0.00242 -0.00341 2.03427 A32 1.69168 0.00020 -0.00100 0.00328 0.00182 1.69350 A33 1.86548 0.00002 -0.00009 0.00365 0.00369 1.86917 A34 1.93729 0.00023 -0.00030 0.00422 0.00389 1.94118 D1 -0.10648 0.00102 0.03935 0.02134 0.06041 -0.04607 D2 3.09850 0.00109 0.00552 0.05165 0.05719 -3.12750 D3 -2.34240 0.00067 0.03039 0.01600 0.04625 -2.29615 D4 0.86257 0.00074 -0.00345 0.04631 0.04303 0.90560 D5 2.01085 0.00120 0.03398 0.01587 0.04960 2.06046 D6 -1.06736 0.00127 0.00015 0.04618 0.04638 -1.02098 D7 -0.82465 -0.00100 0.00553 -0.00126 0.00413 -0.82051 D8 2.30676 -0.00065 0.00878 0.00937 0.01807 2.32482 D9 -3.06722 -0.00062 -0.00194 0.00123 -0.00085 -3.06807 D10 0.06418 -0.00027 0.00131 0.01186 0.01308 0.07726 D11 1.11051 -0.00037 0.00544 0.01031 0.01587 1.12638 D12 -2.04127 -0.00002 0.00869 0.02095 0.02980 -2.01147 D13 0.97762 0.00043 -0.00111 0.00774 0.00640 0.98402 D14 -1.02015 0.00011 -0.00036 0.00092 0.00047 -1.01967 D15 3.11451 0.00004 -0.00040 0.00617 0.00550 3.12001 D16 1.11674 -0.00028 0.00034 -0.00065 -0.00043 1.11632 D17 -1.05170 0.00016 -0.00010 0.01132 0.01120 -1.04050 D18 -3.04946 -0.00017 0.00064 0.00449 0.00528 -3.04419 D19 3.11199 -0.00052 -0.00489 0.02017 0.01486 3.12685 D20 0.05929 -0.00086 -0.03777 -0.03512 -0.07203 -0.01274 D21 -0.90964 -0.00002 -0.00497 0.03207 0.02679 -0.88285 D22 2.32084 -0.00036 -0.03785 -0.02321 -0.06010 2.26074 D23 1.10012 -0.00052 -0.00331 0.02918 0.02560 1.12572 D24 -1.95258 -0.00086 -0.03619 -0.02611 -0.06129 -2.01387 D25 0.88772 0.00038 0.00652 0.01063 0.01744 0.90515 D26 -2.26880 0.00023 -0.00068 0.02550 0.02504 -2.24377 D27 -3.11891 0.00034 0.00434 0.01488 0.01944 -3.09946 D28 0.00776 0.00019 -0.00285 0.02975 0.02705 0.03480 D29 -1.13620 -0.00009 0.00015 0.00716 0.00731 -1.12889 D30 1.99046 -0.00023 -0.00704 0.02203 0.01491 2.00538 D31 -0.98826 0.00103 0.00351 0.02619 0.02959 -0.95867 D32 -3.12492 0.00073 0.00438 0.02932 0.03392 -3.09100 D33 1.06430 -0.00004 0.00418 0.02047 0.02479 1.08909 D34 0.02694 -0.00002 0.00325 -0.05456 -0.05150 -0.02456 D35 3.07407 0.00021 0.03563 0.00325 0.04080 3.11487 D36 -3.04712 0.00015 -0.03090 -0.02149 -0.05380 -3.10092 D37 0.00001 0.00038 0.00148 0.03632 0.03850 0.03851 D38 -0.03397 -0.00053 -0.00615 -0.02415 -0.03028 -0.06425 D39 3.11810 -0.00088 -0.00953 -0.03506 -0.04461 3.07349 D40 3.12314 -0.00037 0.00131 -0.03958 -0.03817 3.08497 D41 -0.00797 -0.00072 -0.00207 -0.05049 -0.05250 -0.06047 D42 -3.12851 -0.00014 0.00489 -0.01788 -0.01294 -3.14144 D43 0.00501 0.00025 0.00501 -0.00170 0.00337 0.00838 D44 -0.00389 -0.00031 -0.00326 -0.00100 -0.00432 -0.00821 D45 3.12963 0.00007 -0.00313 0.01517 0.01199 -3.14157 D46 -3.13995 -0.00012 -0.00276 -0.00280 -0.00558 3.13766 D47 0.00112 -0.00034 -0.00209 -0.01210 -0.01421 -0.01309 D48 -0.00984 0.00027 0.00094 0.00916 0.01013 0.00029 D49 3.13123 0.00005 0.00161 -0.00013 0.00149 3.13272 D50 -0.00644 -0.00030 -0.00274 -0.02629 -0.02912 -0.03556 D51 1.93264 -0.00013 -0.00339 -0.01958 -0.02310 1.90954 Item Value Threshold Converged? Maximum Force 0.007144 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.126240 0.001800 NO RMS Displacement 0.030117 0.001200 NO Predicted change in Energy=-5.868623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802247 -0.508415 -0.057107 2 6 0 -3.665142 1.984894 0.059741 3 6 0 -2.246950 0.416666 -1.087124 4 1 0 -1.507410 0.027992 -1.775593 5 6 0 -2.664546 1.690379 -1.028332 6 1 0 -2.347921 2.491806 -1.676945 7 1 0 -3.996981 3.040261 0.115171 8 1 0 -2.415522 -1.537687 -0.142743 9 6 0 -4.805780 0.967204 -0.008308 10 6 0 -4.306037 -0.432444 -0.023134 11 6 0 -6.087719 1.336568 -0.039910 12 1 0 -6.912195 0.637923 -0.087866 13 1 0 -6.412751 2.368039 -0.027671 14 6 0 -5.078513 -1.522907 -0.004367 15 1 0 -6.158436 -1.489143 0.023598 16 1 0 -4.693945 -2.531690 -0.023653 17 8 0 -3.020293 1.775462 1.337644 18 16 0 -2.304823 0.252602 1.587912 19 8 0 -0.850520 0.347547 1.593739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640990 0.000000 3 C 1.491665 2.405390 0.000000 4 H 2.217550 3.442923 1.082579 0.000000 5 C 2.407682 1.507260 1.341711 2.158910 0.000000 6 H 3.439711 2.237880 2.159697 2.605105 1.078534 7 H 3.748356 1.107696 3.375111 4.341281 2.214761 8 H 1.102857 3.743144 2.177101 2.437666 3.356590 9 C 2.488770 1.530156 2.830997 3.858064 2.479579 10 C 1.506091 2.502226 2.468380 3.333980 2.865535 11 C 3.768100 2.509808 4.085876 5.069930 3.580541 12 H 4.266932 3.518447 4.776189 5.694922 4.476009 13 H 4.616340 2.775572 4.720614 5.709065 3.938221 14 C 2.492661 3.782379 3.598896 4.277301 4.147402 15 H 3.497477 4.276301 4.490605 5.212564 4.839750 16 H 2.770069 4.633024 3.976375 4.446939 4.791002 17 O 2.684951 1.446627 2.885114 3.877462 2.394084 18 S 1.879538 2.680785 2.680687 3.464027 3.006881 19 O 2.695775 3.599465 3.023544 3.447611 3.459645 6 7 8 9 10 6 H 0.000000 7 H 2.496374 0.000000 8 H 4.312211 4.850273 0.000000 9 C 3.339136 2.228670 3.464951 0.000000 10 C 3.888515 3.489173 2.193152 1.486262 0.000000 11 C 4.242705 2.701445 4.664435 1.334465 2.510791 12 H 5.176355 3.782979 4.995634 2.133480 2.818144 13 H 4.388424 2.511619 5.589793 2.131917 3.504422 14 C 5.135326 4.691109 2.666625 2.505005 1.336481 15 H 5.767133 5.019539 3.746923 2.804342 2.133115 16 H 5.785561 5.617087 2.488662 3.500714 2.134785 17 O 3.170643 2.011984 3.678893 2.377569 2.894772 18 S 3.959190 3.578185 2.492500 3.051780 2.658874 19 O 4.187772 4.397396 3.003117 4.312147 3.894003 11 12 13 14 15 11 C 0.000000 12 H 1.081742 0.000000 13 H 1.081540 1.801769 0.000000 14 C 3.032549 2.835233 4.113417 0.000000 15 H 2.827309 2.259421 3.865897 1.080813 0.000000 16 H 4.111725 3.869263 5.192461 1.079772 1.798296 17 O 3.391074 4.298020 3.704593 4.112967 4.715114 18 S 4.258531 4.917782 4.894921 3.658024 4.509000 19 O 5.574515 6.297302 6.135941 4.891673 5.832044 16 17 18 19 16 H 0.000000 17 O 4.817239 0.000000 18 S 4.007159 1.701068 0.000000 19 O 5.067334 2.610065 1.457411 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 0.330102 0.984981 0.685341 2 6 0 -0.392317 -1.463595 0.009019 3 6 0 0.542188 -0.062231 1.726221 4 1 0 1.009804 0.231895 2.657243 5 6 0 0.194803 -1.313573 1.389097 6 1 0 0.301996 -2.189865 2.008661 7 1 0 -0.664573 -2.499878 -0.272023 8 1 0 0.645063 1.990954 1.009549 9 6 0 -1.515928 -0.442276 -0.180156 10 6 0 -1.079421 0.937900 0.156819 11 6 0 -2.730316 -0.791941 -0.608865 12 1 0 -3.541257 -0.090276 -0.751010 13 1 0 -3.010666 -1.809614 -0.844398 14 6 0 -1.828330 2.035582 0.013947 15 1 0 -2.839867 2.022835 -0.366562 16 1 0 -1.493450 3.028937 0.272804 17 8 0 0.627008 -1.117845 -0.957502 18 16 0 1.350693 0.411941 -0.785266 19 8 0 2.730138 0.294704 -0.329817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6512286 0.9808883 0.8669294 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 351.1237449750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002226 0.002216 0.003147 Ang= -0.51 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) = -0.339144955016E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9990 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 -0.001407158 0.000109491 0.000370374 2 6 0.000964693 0.000614549 0.001690858 3 6 0.003304127 -0.000265083 0.000979370 4 1 0.000306846 0.000271474 -0.001232836 5 6 -0.003941891 0.000082440 -0.002348963 6 1 0.000947513 0.000523478 -0.000172286 7 1 -0.000282870 0.000326104 -0.000336202 8 1 0.000593725 -0.000967952 0.000422882 9 6 -0.001421334 0.000084014 -0.000409319 10 6 -0.001591208 0.000039884 0.000107024 11 6 0.001605024 -0.000768543 -0.000885168 12 1 0.000280624 -0.000142035 0.000195709 13 1 0.000324051 -0.000015176 0.000280313 14 6 -0.000010617 0.000825465 0.000055363 15 1 0.000056702 0.000249073 0.000040812 16 1 0.000252190 0.000100291 0.000024744 17 8 0.000000349 -0.001514665 0.000721591 18 16 0.001331637 0.000600656 0.001089928 19 8 -0.001312404 -0.000153464 -0.000594193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003941891 RMS 0.001043239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369272 RMS 0.000544073 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -4.43D-04 DEPred=-5.87D-04 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 3.8149D+00 7.2332D-01 Trust test= 7.55D-01 RLast= 2.41D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00600 0.00960 0.01058 0.01371 Eigenvalues --- 0.01672 0.02680 0.02682 0.02682 0.02713 Eigenvalues --- 0.03130 0.04611 0.04849 0.07084 0.07751 Eigenvalues --- 0.07909 0.09062 0.10557 0.12455 0.12635 Eigenvalues --- 0.14525 0.15172 0.15883 0.15998 0.16000 Eigenvalues --- 0.16001 0.16026 0.18417 0.20742 0.23672 Eigenvalues --- 0.25007 0.25177 0.27284 0.27761 0.28282 Eigenvalues --- 0.29302 0.30036 0.30693 0.31409 0.31551 Eigenvalues --- 0.31607 0.35671 0.37229 0.37230 0.37231 Eigenvalues --- 0.37616 0.43761 0.53043 0.54227 0.62372 Eigenvalues --- 0.68384 RFO step: Lambda=-2.91079326D-04 EMin= 4.45510727D-03 Quartic linear search produced a step of -0.18404. Iteration 1 RMS(Cart)= 0.01012418 RMS(Int)= 0.00019954 Iteration 2 RMS(Cart)= 0.00016342 RMS(Int)= 0.00013845 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81884 0.00183 0.00261 -0.00039 0.00237 2.82121 R2 2.08410 0.00108 0.00129 0.00105 0.00233 2.08643 R3 2.84610 0.00073 0.00186 -0.00015 0.00172 2.84782 R4 3.55181 0.00040 -0.00242 0.00339 0.00098 3.55279 R5 2.84831 0.00048 -0.00081 0.00249 0.00163 2.84994 R6 2.09324 0.00038 -0.00049 0.00212 0.00163 2.09487 R7 2.89158 -0.00017 -0.00088 -0.00089 -0.00185 2.88973 R8 2.73373 0.00080 0.00244 -0.00182 0.00059 2.73432 R9 2.04578 0.00090 0.00035 0.00189 0.00224 2.04802 R10 2.53547 0.00118 -0.00128 0.00648 0.00532 2.54079 R11 2.03813 0.00077 0.00033 0.00164 0.00197 2.04011 R12 2.80863 -0.00105 -0.00204 0.00174 -0.00038 2.80825 R13 2.52177 -0.00237 -0.00162 0.00032 -0.00129 2.52048 R14 2.52558 -0.00113 -0.00117 0.00091 -0.00026 2.52533 R15 2.04420 -0.00013 -0.00019 0.00024 0.00006 2.04425 R16 2.04382 -0.00011 -0.00016 0.00025 0.00010 2.04391 R17 2.04244 -0.00005 -0.00010 0.00023 0.00013 2.04257 R18 2.04047 0.00000 -0.00013 0.00041 0.00028 2.04075 R19 3.21455 -0.00045 -0.00105 0.00053 -0.00056 3.21399 R20 2.75411 -0.00132 -0.00198 0.00215 0.00018 2.75428 A1 1.97646 -0.00003 0.00025 0.00051 0.00070 1.97716 A2 1.93477 -0.00019 0.00135 0.00171 0.00311 1.93788 A3 1.82837 0.00031 -0.00296 0.00080 -0.00216 1.82620 A4 1.98117 0.00036 -0.00289 0.00740 0.00445 1.98562 A5 1.93161 -0.00036 0.00310 -0.01045 -0.00738 1.92423 A6 1.79680 -0.00011 0.00135 -0.00103 0.00035 1.79715 A7 2.00553 -0.00023 0.00051 -0.00180 -0.00125 2.00427 A8 1.91007 -0.00043 0.00155 -0.01586 -0.01441 1.89565 A9 1.88966 0.00055 -0.00256 0.01633 0.01372 1.90337 A10 1.99608 0.00004 -0.00289 0.00566 0.00270 1.99878 A11 1.80007 0.00038 0.00272 -0.00171 0.00096 1.80103 A12 1.84968 -0.00018 0.00068 -0.00008 0.00074 1.85043 A13 2.06098 0.00117 0.00249 0.00274 0.00441 2.06538 A14 2.02931 -0.00070 0.00014 -0.00186 -0.00222 2.02709 A15 2.19114 -0.00044 -0.00265 0.00302 -0.00045 2.19069 A16 2.00837 0.00008 -0.00029 0.00061 0.00011 2.00848 A17 2.07582 0.00028 0.00235 -0.00267 -0.00054 2.07528 A18 2.19900 -0.00037 -0.00276 0.00199 -0.00101 2.19798 A19 1.95641 0.00052 0.00053 -0.00188 -0.00142 1.95499 A20 2.13301 0.00008 -0.00001 0.00174 0.00175 2.13476 A21 2.19374 -0.00061 -0.00053 0.00021 -0.00030 2.19344 A22 1.96433 0.00001 -0.00008 0.00220 0.00213 1.96646 A23 2.13681 0.00053 0.00029 -0.00012 0.00016 2.13696 A24 2.18204 -0.00054 -0.00021 -0.00212 -0.00234 2.17970 A25 2.15851 -0.00018 -0.00050 -0.00011 -0.00061 2.15790 A26 2.15604 -0.00023 -0.00037 -0.00068 -0.00106 2.15499 A27 1.96861 0.00041 0.00087 0.00082 0.00169 1.97030 A28 2.15603 -0.00016 -0.00046 -0.00015 -0.00060 2.15542 A29 2.16057 -0.00020 -0.00026 -0.00077 -0.00103 2.15954 A30 1.96656 0.00035 0.00073 0.00090 0.00163 1.96819 A31 2.03427 0.00023 0.00063 0.00517 0.00575 2.04002 A32 1.69350 0.00003 -0.00033 -0.00367 -0.00401 1.68949 A33 1.86917 -0.00072 -0.00068 -0.00371 -0.00442 1.86475 A34 1.94118 0.00021 -0.00072 0.00174 0.00101 1.94219 D1 -0.04607 0.00032 -0.01112 0.05365 0.04259 -0.00348 D2 -3.12750 -0.00019 -0.01053 -0.01294 -0.02345 3.13223 D3 -2.29615 0.00002 -0.00851 0.04160 0.03317 -2.26298 D4 0.90560 -0.00049 -0.00792 -0.02499 -0.03287 0.87272 D5 2.06046 0.00007 -0.00913 0.04166 0.03255 2.09300 D6 -1.02098 -0.00044 -0.00854 -0.02493 -0.03350 -1.05448 D7 -0.82051 -0.00024 -0.00076 0.00521 0.00447 -0.81604 D8 2.32482 -0.00010 -0.00332 0.01523 0.01191 2.33673 D9 -3.06807 -0.00033 0.00016 -0.00317 -0.00298 -3.07105 D10 0.07726 -0.00019 -0.00241 0.00686 0.00446 0.08172 D11 1.12638 -0.00001 -0.00292 0.00628 0.00342 1.12980 D12 -2.01147 0.00012 -0.00548 0.01631 0.01086 -2.00061 D13 0.98402 0.00015 -0.00118 0.00522 0.00407 0.98809 D14 -1.01967 0.00012 -0.00009 0.00583 0.00577 -1.01391 D15 3.12001 0.00011 -0.00101 0.00056 -0.00043 3.11958 D16 1.11632 0.00008 0.00008 0.00116 0.00126 1.11758 D17 -1.04050 0.00030 -0.00206 0.00344 0.00133 -1.03917 D18 -3.04419 0.00026 -0.00097 0.00405 0.00302 -3.04116 D19 3.12685 -0.00028 -0.00273 -0.02973 -0.03246 3.09440 D20 -0.01274 0.00057 0.01326 0.00672 0.01990 0.00716 D21 -0.88285 -0.00082 -0.00493 -0.03776 -0.04266 -0.92551 D22 2.26074 0.00003 0.01106 -0.00131 0.00970 2.27044 D23 1.12572 -0.00097 -0.00471 -0.03737 -0.04208 1.08364 D24 -2.01387 -0.00013 0.01128 -0.00092 0.01027 -2.00360 D25 0.90515 0.00073 -0.00321 0.01905 0.01572 0.92087 D26 -2.24377 0.00057 -0.00461 0.03063 0.02594 -2.21783 D27 -3.09946 0.00004 -0.00358 0.00712 0.00346 -3.09600 D28 0.03480 -0.00011 -0.00498 0.01870 0.01368 0.04849 D29 -1.12889 0.00040 -0.00135 0.00784 0.00644 -1.12245 D30 2.00538 0.00025 -0.00274 0.01942 0.01666 2.02204 D31 -0.95867 0.00003 -0.00545 0.01389 0.00856 -0.95011 D32 -3.09100 -0.00016 -0.00624 0.00901 0.00276 -3.08823 D33 1.08909 -0.00030 -0.00456 0.00346 -0.00106 1.08802 D34 -0.02456 0.00085 0.00948 0.03989 0.04938 0.02482 D35 3.11487 -0.00006 -0.00751 0.00046 -0.00723 3.10764 D36 -3.10092 0.00024 0.00990 -0.03229 -0.02222 -3.12314 D37 0.03851 -0.00068 -0.00709 -0.07172 -0.07883 -0.04032 D38 -0.06425 -0.00010 0.00557 -0.00901 -0.00348 -0.06772 D39 3.07349 -0.00024 0.00821 -0.01934 -0.01112 3.06237 D40 3.08497 0.00005 0.00702 -0.02108 -0.01412 3.07086 D41 -0.06047 -0.00008 0.00966 -0.03141 -0.02176 -0.08224 D42 -3.14144 0.00025 0.00238 -0.00591 -0.00355 3.13819 D43 0.00838 -0.00014 -0.00062 -0.01024 -0.01089 -0.00251 D44 -0.00821 0.00008 0.00079 0.00729 0.00811 -0.00010 D45 -3.14157 -0.00031 -0.00221 0.00296 0.00077 -3.14079 D46 3.13766 -0.00011 0.00103 -0.00540 -0.00435 3.13331 D47 -0.01309 -0.00005 0.00262 -0.00766 -0.00502 -0.01812 D48 0.00029 0.00004 -0.00186 0.00590 0.00401 0.00430 D49 3.13272 0.00010 -0.00028 0.00363 0.00333 3.13605 D50 -0.03556 -0.00003 0.00536 -0.00502 0.00041 -0.03515 D51 1.90954 -0.00076 0.00425 -0.01035 -0.00607 1.90347 Item Value Threshold Converged? Maximum Force 0.002369 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.041457 0.001800 NO RMS Displacement 0.010140 0.001200 NO Predicted change in Energy=-1.732613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799365 -0.508244 -0.055958 2 6 0 -3.664558 1.984834 0.068868 3 6 0 -2.237146 0.421493 -1.079830 4 1 0 -1.519049 0.030147 -1.790979 5 6 0 -2.682817 1.689290 -1.037151 6 1 0 -2.362175 2.495547 -1.679510 7 1 0 -3.993401 3.041759 0.129460 8 1 0 -2.408839 -1.537549 -0.139841 9 6 0 -4.804830 0.968700 -0.006233 10 6 0 -4.303983 -0.430318 -0.022764 11 6 0 -6.085928 1.336857 -0.053363 12 1 0 -6.908869 0.636991 -0.109804 13 1 0 -6.411054 2.368338 -0.039920 14 6 0 -5.077791 -1.519542 0.002408 15 1 0 -6.157616 -1.483548 0.033838 16 1 0 -4.693591 -2.528654 -0.015244 17 8 0 -3.018385 1.766399 1.344947 18 16 0 -2.301403 0.244285 1.593388 19 8 0 -0.846933 0.338270 1.592742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641889 0.000000 3 C 1.492921 2.408537 0.000000 4 H 2.222470 3.447179 1.083765 0.000000 5 C 2.409456 1.508124 1.344528 2.162260 0.000000 6 H 3.442356 2.239164 2.162626 2.607966 1.079577 7 H 3.750016 1.108557 3.378255 4.345147 2.215351 8 H 1.104090 3.745340 2.179657 2.444515 3.360464 9 C 2.491129 1.529178 2.836379 3.855198 2.466775 10 C 1.507001 2.500045 2.472810 3.330837 2.854803 11 C 3.769072 2.509551 4.087132 5.057982 3.559945 12 H 4.266437 3.517692 4.776231 5.678448 4.452731 13 H 4.617281 2.775274 4.721560 5.697812 3.918587 14 C 2.493463 3.779192 3.606677 4.275795 4.136809 15 H 3.498161 4.271561 4.498835 5.209370 4.825779 16 H 2.769803 4.630071 3.983821 4.447293 4.783153 17 O 2.680393 1.446938 2.880738 3.885435 2.406853 18 S 1.880055 2.685491 2.679855 3.480211 3.025434 19 O 2.691986 3.601719 3.013679 3.463560 3.480239 6 7 8 9 10 6 H 0.000000 7 H 2.496320 0.000000 8 H 4.317247 4.853186 0.000000 9 C 3.331317 2.230337 3.469857 0.000000 10 C 3.882797 3.489263 2.198008 1.486060 0.000000 11 C 4.225310 2.705325 4.668048 1.333782 2.509815 12 H 5.156610 3.786833 4.997979 2.132543 2.816408 13 H 4.370109 2.515399 5.593180 2.130746 3.503215 14 C 5.130727 4.690150 2.672801 2.503184 1.336346 15 H 5.759698 5.017108 3.753186 2.800921 2.132709 16 H 5.783414 5.616111 2.493573 3.499134 2.134212 17 O 3.179561 2.013605 3.673175 2.377687 2.889457 18 S 3.972875 3.582150 2.488083 3.057893 2.660332 19 O 4.202076 4.398899 2.993341 4.314987 3.892530 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.081591 1.802849 0.000000 14 C 3.029598 2.831267 4.110351 0.000000 15 H 2.822663 2.254262 3.860919 1.080881 0.000000 16 H 4.108799 3.864933 5.189491 1.079921 1.799451 17 O 3.398469 4.304384 3.713541 4.103775 4.704884 18 S 4.269442 4.927862 4.905968 3.653852 4.504218 19 O 5.581569 6.303568 6.143794 4.886798 5.826882 16 17 18 19 16 H 0.000000 17 O 4.806653 0.000000 18 S 3.999932 1.700770 0.000000 19 O 5.059808 2.610778 1.457503 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 0.337089 0.974603 0.694743 2 6 0 -0.400976 -1.461968 -0.010921 3 6 0 0.547452 -0.086352 1.723788 4 1 0 0.987060 0.197461 2.672863 5 6 0 0.159936 -1.327785 1.382569 6 1 0 0.265044 -2.213828 1.990324 7 1 0 -0.675507 -2.494985 -0.304873 8 1 0 0.662699 1.975807 1.027284 9 6 0 -1.518550 -0.433408 -0.188339 10 6 0 -1.072373 0.939983 0.162510 11 6 0 -2.738647 -0.771498 -0.607900 12 1 0 -3.545424 -0.062678 -0.737956 13 1 0 -3.025494 -1.785067 -0.853332 14 6 0 -1.812025 2.043783 0.019818 15 1 0 -2.821375 2.039635 -0.366833 16 1 0 -1.470399 3.033127 0.285748 17 8 0 0.623864 -1.107402 -0.968844 18 16 0 1.359080 0.414647 -0.780585 19 8 0 2.734471 0.283906 -0.316339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6528066 0.9795734 0.8661468 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 351.0744107769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004450 0.001259 0.003217 Ang= -0.65 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) = -0.339679975480E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9990 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 0.000073881 0.000454615 0.000997111 2 6 0.000279532 0.000095913 0.000382060 3 6 -0.003192060 0.001067890 -0.002511491 4 1 0.000992224 0.000869988 0.000649092 5 6 0.002526442 -0.001205111 0.002076146 6 1 -0.000216001 -0.000325040 -0.000649001 7 1 -0.000060693 -0.000185825 -0.000069568 8 1 -0.000096247 -0.000421684 -0.000013228 9 6 -0.001180781 -0.000307796 -0.000660072 10 6 -0.000704313 -0.000318123 0.000580790 11 6 0.000774574 -0.000479229 -0.000205066 12 1 0.000195190 -0.000028128 0.000013390 13 1 0.000193351 -0.000061393 0.000133389 14 6 0.000177639 0.000481616 -0.000107128 15 1 0.000096374 0.000143334 0.000034276 16 1 0.000106530 0.000115949 0.000000867 17 8 0.000178489 -0.000878320 -0.000309484 18 16 0.001111443 0.001081829 -0.000110218 19 8 -0.001255573 -0.000100482 -0.000231866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192060 RMS 0.000871638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221001 RMS 0.000399553 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.35D-05 DEPred=-1.73D-04 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.58D-01 DXMaxT set to 2.27D+00 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00479 0.00539 0.00957 0.01291 0.01594 Eigenvalues --- 0.02228 0.02671 0.02682 0.02684 0.02714 Eigenvalues --- 0.03025 0.04555 0.04888 0.07097 0.07439 Eigenvalues --- 0.07822 0.09077 0.10438 0.12528 0.12831 Eigenvalues --- 0.14530 0.15093 0.15872 0.15999 0.16000 Eigenvalues --- 0.16001 0.16053 0.18194 0.20675 0.23577 Eigenvalues --- 0.24995 0.25041 0.27331 0.27691 0.28336 Eigenvalues --- 0.29291 0.30044 0.30621 0.31392 0.31536 Eigenvalues --- 0.31600 0.35641 0.37228 0.37230 0.37231 Eigenvalues --- 0.37618 0.44649 0.52692 0.54042 0.62522 Eigenvalues --- 0.71869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.93938305D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59456 0.40544 Iteration 1 RMS(Cart)= 0.01022743 RMS(Int)= 0.00007055 Iteration 2 RMS(Cart)= 0.00007807 RMS(Int)= 0.00003657 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82121 0.00065 -0.00096 0.00357 0.00258 2.82379 R2 2.08643 0.00036 -0.00095 0.00256 0.00161 2.08804 R3 2.84782 -0.00005 -0.00070 0.00061 -0.00011 2.84770 R4 3.55279 -0.00017 -0.00040 -0.00059 -0.00098 3.55181 R5 2.84994 -0.00012 -0.00066 0.00060 -0.00004 2.84990 R6 2.09487 -0.00016 -0.00066 0.00077 0.00011 2.09498 R7 2.88973 0.00042 0.00075 0.00055 0.00133 2.89106 R8 2.73432 -0.00044 -0.00024 -0.00037 -0.00062 2.73369 R9 2.04802 -0.00008 -0.00091 0.00174 0.00084 2.04886 R10 2.54079 -0.00222 -0.00216 0.00166 -0.00051 2.54028 R11 2.04011 0.00008 -0.00080 0.00192 0.00112 2.04122 R12 2.80825 -0.00078 0.00016 -0.00141 -0.00125 2.80700 R13 2.52048 -0.00127 0.00052 -0.00220 -0.00167 2.51881 R14 2.52533 -0.00083 0.00010 -0.00102 -0.00091 2.52441 R15 2.04425 -0.00013 -0.00002 -0.00018 -0.00020 2.04405 R16 2.04391 -0.00012 -0.00004 -0.00012 -0.00016 2.04375 R17 2.04257 -0.00009 -0.00005 -0.00005 -0.00011 2.04246 R18 2.04075 -0.00007 -0.00011 0.00007 -0.00004 2.04071 R19 3.21399 -0.00104 0.00023 -0.00186 -0.00163 3.21235 R20 2.75428 -0.00126 -0.00007 -0.00145 -0.00153 2.75276 A1 1.97716 0.00020 -0.00028 0.00055 0.00026 1.97742 A2 1.93788 -0.00006 -0.00126 0.00019 -0.00106 1.93682 A3 1.82620 -0.00029 0.00088 0.00090 0.00179 1.82800 A4 1.98562 -0.00020 -0.00181 0.00272 0.00095 1.98657 A5 1.92423 0.00000 0.00299 -0.00448 -0.00149 1.92274 A6 1.79715 0.00034 -0.00014 -0.00031 -0.00048 1.79667 A7 2.00427 0.00004 0.00051 -0.00069 -0.00020 2.00407 A8 1.89565 0.00001 0.00584 -0.00743 -0.00157 1.89409 A9 1.90337 -0.00029 -0.00556 0.00363 -0.00188 1.90149 A10 1.99878 -0.00006 -0.00109 0.00071 -0.00036 1.99842 A11 1.80103 0.00000 -0.00039 0.00209 0.00171 1.80274 A12 1.85043 0.00030 -0.00030 0.00300 0.00264 1.85306 A13 2.06538 0.00057 -0.00179 0.00524 0.00347 2.06885 A14 2.02709 0.00004 0.00090 -0.00159 -0.00059 2.02650 A15 2.19069 -0.00061 0.00018 -0.00358 -0.00337 2.18732 A16 2.00848 0.00024 -0.00004 0.00042 0.00046 2.00893 A17 2.07528 0.00028 0.00022 0.00233 0.00250 2.07778 A18 2.19798 -0.00049 0.00041 -0.00206 -0.00171 2.19628 A19 1.95499 -0.00007 0.00058 0.00021 0.00079 1.95577 A20 2.13476 0.00030 -0.00071 0.00121 0.00052 2.13528 A21 2.19344 -0.00023 0.00012 -0.00143 -0.00130 2.19214 A22 1.96646 -0.00018 -0.00086 -0.00036 -0.00128 1.96518 A23 2.13696 0.00025 -0.00006 0.00134 0.00131 2.13827 A24 2.17970 -0.00006 0.00095 -0.00098 0.00000 2.17971 A25 2.15790 -0.00008 0.00025 -0.00086 -0.00062 2.15728 A26 2.15499 -0.00013 0.00043 -0.00131 -0.00088 2.15410 A27 1.97030 0.00022 -0.00069 0.00218 0.00149 1.97179 A28 2.15542 -0.00010 0.00025 -0.00091 -0.00066 2.15476 A29 2.15954 -0.00009 0.00042 -0.00114 -0.00072 2.15882 A30 1.96819 0.00020 -0.00066 0.00205 0.00139 1.96957 A31 2.04002 0.00007 -0.00233 0.00239 0.00004 2.04006 A32 1.68949 -0.00009 0.00163 -0.00128 0.00036 1.68985 A33 1.86475 -0.00018 0.00179 -0.00271 -0.00091 1.86383 A34 1.94219 0.00005 -0.00041 0.00141 0.00101 1.94320 D1 -0.00348 -0.00042 -0.01727 -0.00702 -0.02437 -0.02785 D2 3.13223 0.00036 0.00951 0.00459 0.01411 -3.13684 D3 -2.26298 -0.00027 -0.01345 -0.01141 -0.02498 -2.28796 D4 0.87272 0.00052 0.01333 0.00020 0.01351 0.88623 D5 2.09300 -0.00049 -0.01320 -0.01160 -0.02489 2.06812 D6 -1.05448 0.00030 0.01358 0.00001 0.01360 -1.04087 D7 -0.81604 0.00019 -0.00181 0.01073 0.00888 -0.80716 D8 2.33673 0.00007 -0.00483 0.01013 0.00528 2.34202 D9 -3.07105 0.00013 0.00121 0.00748 0.00865 -3.06240 D10 0.08172 0.00001 -0.00181 0.00688 0.00505 0.08677 D11 1.12980 0.00000 -0.00139 0.01168 0.01026 1.14006 D12 -2.00061 -0.00011 -0.00440 0.01108 0.00667 -1.99395 D13 0.98809 -0.00002 -0.00165 0.00484 0.00320 0.99130 D14 -1.01391 0.00001 -0.00234 0.00455 0.00222 -1.01169 D15 3.11958 0.00005 0.00017 0.00361 0.00378 3.12336 D16 1.11758 0.00008 -0.00051 0.00332 0.00280 1.12038 D17 -1.03917 0.00002 -0.00054 0.00441 0.00388 -1.03528 D18 -3.04116 0.00005 -0.00123 0.00411 0.00290 -3.03827 D19 3.09440 0.00039 0.01316 0.00031 0.01352 3.10791 D20 0.00716 -0.00011 -0.00807 -0.01246 -0.02056 -0.01341 D21 -0.92551 0.00035 0.01729 -0.00582 0.01148 -0.91403 D22 2.27044 -0.00015 -0.00393 -0.01860 -0.02260 2.24784 D23 1.08364 0.00055 0.01706 -0.00434 0.01276 1.09640 D24 -2.00360 0.00006 -0.00416 -0.01711 -0.02132 -2.02492 D25 0.92087 0.00007 -0.00637 0.01734 0.01102 0.93189 D26 -2.21783 -0.00003 -0.01052 0.02022 0.00975 -2.20808 D27 -3.09600 0.00008 -0.00140 0.01047 0.00908 -3.08691 D28 0.04849 -0.00002 -0.00555 0.01335 0.00781 0.05630 D29 -1.12245 0.00024 -0.00261 0.01521 0.01261 -1.10983 D30 2.02204 0.00014 -0.00676 0.01809 0.01133 2.03338 D31 -0.95011 0.00001 -0.00347 0.00864 0.00511 -0.94499 D32 -3.08823 0.00010 -0.00112 0.00647 0.00533 -3.08290 D33 1.08802 0.00003 0.00043 0.00335 0.00375 1.09177 D34 0.02482 -0.00055 -0.02002 -0.00056 -0.02055 0.00427 D35 3.10764 0.00001 0.00293 0.01342 0.01636 3.12400 D36 -3.12314 0.00030 0.00901 0.01203 0.02092 -3.10222 D37 -0.04032 0.00087 0.03196 0.02601 0.05783 0.01751 D38 -0.06772 -0.00022 0.00141 -0.01913 -0.01771 -0.08544 D39 3.06237 -0.00010 0.00451 -0.01850 -0.01400 3.04836 D40 3.07086 -0.00012 0.00572 -0.02213 -0.01638 3.05448 D41 -0.08224 0.00000 0.00882 -0.02149 -0.01267 -0.09491 D42 3.13819 0.00006 0.00144 0.00039 0.00184 3.14003 D43 -0.00251 -0.00005 0.00441 -0.00763 -0.00320 -0.00571 D44 -0.00010 -0.00005 -0.00329 0.00368 0.00038 0.00028 D45 -3.14079 -0.00016 -0.00031 -0.00434 -0.00466 3.13773 D46 3.13331 0.00003 0.00176 -0.00046 0.00129 3.13461 D47 -0.01812 0.00007 0.00204 0.00011 0.00214 -0.01598 D48 0.00430 -0.00010 -0.00163 -0.00114 -0.00275 0.00155 D49 3.13605 -0.00006 -0.00135 -0.00057 -0.00190 3.13415 D50 -0.03515 -0.00018 -0.00017 -0.00861 -0.00880 -0.04395 D51 1.90347 -0.00040 0.00246 -0.01182 -0.00937 1.89410 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.041605 0.001800 NO RMS Displacement 0.010224 0.001200 NO Predicted change in Energy=-8.898556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.801158 -0.509253 -0.059708 2 6 0 -3.663801 1.983959 0.077807 3 6 0 -2.245171 0.423683 -1.086059 4 1 0 -1.512982 0.043198 -1.789364 5 6 0 -2.679421 1.694518 -1.027450 6 1 0 -2.370705 2.499010 -1.678795 7 1 0 -3.993216 3.040506 0.142825 8 1 0 -2.409975 -1.538899 -0.147470 9 6 0 -4.804327 0.967961 -0.008744 10 6 0 -4.305506 -0.431144 -0.018397 11 6 0 -6.084026 1.335896 -0.068822 12 1 0 -6.905947 0.635557 -0.131820 13 1 0 -6.408473 2.367507 -0.055845 14 6 0 -5.080341 -1.518829 0.014748 15 1 0 -6.159884 -1.480556 0.050884 16 1 0 -4.696799 -2.528219 0.000264 17 8 0 -3.018561 1.757763 1.352632 18 16 0 -2.295430 0.237641 1.589246 19 8 0 -0.842010 0.334759 1.579123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641812 0.000000 3 C 1.494285 2.408642 0.000000 4 H 2.226277 3.446578 1.084208 0.000000 5 C 2.409969 1.508102 1.344259 2.160544 0.000000 6 H 3.443309 2.241210 2.161962 2.603637 1.080169 7 H 3.750041 1.108618 3.378399 4.343820 2.215239 8 H 1.104942 3.746112 2.181706 2.450193 3.361838 9 C 2.489467 1.529883 2.829511 3.854705 2.465942 10 C 1.506940 2.500753 2.472976 3.340586 2.860206 11 C 3.765884 2.509776 4.074766 5.052304 3.555124 12 H 4.262052 3.517619 4.762174 5.672955 4.448266 13 H 4.613945 2.774563 4.708809 5.689757 3.911874 14 C 2.493885 3.778900 3.608784 4.291946 4.144417 15 H 3.498099 4.270131 4.499305 5.225135 4.832961 16 H 2.770068 4.629562 3.988020 4.466727 4.791400 17 O 2.679801 1.446609 2.885328 3.883123 2.404954 18 S 1.879538 2.684495 2.682237 3.473476 3.019443 19 O 2.690053 3.596709 3.013298 3.447015 3.466879 6 7 8 9 10 6 H 0.000000 7 H 2.498811 0.000000 8 H 4.318705 4.854058 0.000000 9 C 3.325011 2.230766 3.469369 0.000000 10 C 3.884093 3.489394 2.199276 1.485400 0.000000 11 C 4.211128 2.705915 4.665757 1.332897 2.507611 12 H 5.141401 3.787243 4.994224 2.131301 2.813008 13 H 4.353714 2.515127 5.590742 2.129373 3.500903 14 C 5.133542 4.688900 2.675364 2.502172 1.335862 15 H 5.760782 5.014270 3.755604 2.799344 2.131850 16 H 5.788176 5.614806 2.496025 3.497845 2.133349 17 O 3.187274 2.014700 3.672692 2.380356 2.885700 18 S 3.974865 3.581992 2.487046 3.062925 2.659360 19 O 4.199395 4.394783 2.991694 4.315348 3.890306 11 12 13 14 15 11 C 0.000000 12 H 1.081664 0.000000 13 H 1.081506 1.803581 0.000000 14 C 3.027181 2.827667 4.107618 0.000000 15 H 2.820015 2.251205 3.857561 1.080826 0.000000 16 H 4.106161 3.860992 5.186628 1.079898 1.800216 17 O 3.405228 4.309839 3.721169 4.095965 4.695654 18 S 4.278880 4.937335 4.915260 3.649652 4.500307 19 O 5.585404 6.307864 6.147414 4.883288 5.823287 16 17 18 19 16 H 0.000000 17 O 4.797397 0.000000 18 S 3.992671 1.699905 0.000000 19 O 5.054586 2.610290 1.456696 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 0.335814 0.968507 0.702277 2 6 0 -0.400114 -1.461067 -0.028988 3 6 0 0.539359 -0.102586 1.724146 4 1 0 0.996650 0.164361 2.670259 5 6 0 0.165650 -1.342596 1.363940 6 1 0 0.256061 -2.231682 1.970665 7 1 0 -0.675614 -2.490846 -0.333434 8 1 0 0.662646 1.966936 1.044648 9 6 0 -1.520423 -0.431384 -0.187743 10 6 0 -1.071488 0.940123 0.164164 11 6 0 -2.744460 -0.766515 -0.595218 12 1 0 -3.551574 -0.056123 -0.713150 13 1 0 -3.032589 -1.778298 -0.846080 14 6 0 -1.808094 2.045375 0.021486 15 1 0 -2.816124 2.043455 -0.368456 16 1 0 -1.464294 3.033211 0.290114 17 8 0 0.622570 -1.094300 -0.984119 18 16 0 1.362193 0.421820 -0.774321 19 8 0 2.733964 0.281891 -0.304609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6563246 0.9800781 0.8655160 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 351.1227761664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003810 0.000095 0.000382 Ang= -0.44 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) = -0.340571617414E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9990 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 0.000209610 0.000265109 -0.000049220 2 6 0.000535370 0.000156701 0.000094736 3 6 -0.000459186 0.001202840 0.000248160 4 1 -0.000163252 0.000270796 0.000189547 5 6 0.000037100 -0.001538048 -0.000307319 6 1 0.000357598 -0.000188160 0.000314215 7 1 -0.000020377 -0.000272070 0.000065822 8 1 -0.000318480 0.000010506 -0.000131000 9 6 -0.000097794 -0.000037700 0.000077254 10 6 0.000067353 -0.000118293 -0.000103488 11 6 -0.000178559 0.000025938 0.000117494 12 1 0.000043031 0.000013174 -0.000134121 13 1 0.000022537 -0.000011029 -0.000046257 14 6 -0.000018141 -0.000018090 0.000009680 15 1 0.000039949 0.000032456 0.000045381 16 1 0.000020158 0.000045549 0.000013289 17 8 -0.000174925 -0.000680355 -0.000243184 18 16 0.000542403 0.000887846 -0.000011696 19 8 -0.000444395 -0.000047169 -0.000149292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001538048 RMS 0.000355250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659335 RMS 0.000224764 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.92D-05 DEPred=-8.90D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.8149D+00 3.1647D-01 Trust test= 1.00D+00 RLast= 1.05D-01 DXMaxT set to 2.27D+00 ITU= 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00396 0.00649 0.00963 0.01474 0.01523 Eigenvalues --- 0.02215 0.02647 0.02681 0.02688 0.02741 Eigenvalues --- 0.03012 0.04616 0.04949 0.07056 0.07535 Eigenvalues --- 0.07860 0.09078 0.10476 0.12516 0.12701 Eigenvalues --- 0.14374 0.14994 0.15892 0.15988 0.16000 Eigenvalues --- 0.16001 0.16015 0.18142 0.20686 0.23634 Eigenvalues --- 0.24996 0.25037 0.27456 0.28122 0.28297 Eigenvalues --- 0.29277 0.30098 0.30617 0.31473 0.31571 Eigenvalues --- 0.31586 0.35960 0.37229 0.37230 0.37232 Eigenvalues --- 0.37692 0.44237 0.53639 0.55994 0.62811 Eigenvalues --- 0.70395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.37780731D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94827 0.01007 0.04166 Iteration 1 RMS(Cart)= 0.01007179 RMS(Int)= 0.00002911 Iteration 2 RMS(Cart)= 0.00004421 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82379 -0.00033 -0.00023 -0.00016 -0.00040 2.82339 R2 2.08804 -0.00011 -0.00018 0.00030 0.00012 2.08816 R3 2.84770 -0.00011 -0.00007 -0.00007 -0.00014 2.84756 R4 3.55181 0.00001 0.00001 0.00017 0.00018 3.55199 R5 2.84990 -0.00013 -0.00007 -0.00002 -0.00008 2.84982 R6 2.09498 -0.00025 -0.00007 -0.00047 -0.00054 2.09444 R7 2.89106 0.00006 0.00001 0.00079 0.00080 2.89186 R8 2.73369 -0.00043 0.00001 -0.00162 -0.00161 2.73208 R9 2.04886 -0.00033 -0.00014 -0.00020 -0.00034 2.04852 R10 2.54028 -0.00166 -0.00020 -0.00182 -0.00202 2.53826 R11 2.04122 -0.00023 -0.00014 0.00030 0.00016 2.04139 R12 2.80700 -0.00013 0.00008 0.00006 0.00014 2.80714 R13 2.51881 0.00012 0.00014 -0.00004 0.00010 2.51891 R14 2.52441 -0.00007 0.00006 -0.00007 -0.00001 2.52440 R15 2.04405 -0.00003 0.00001 -0.00008 -0.00007 2.04397 R16 2.04375 -0.00002 0.00000 -0.00003 -0.00002 2.04373 R17 2.04246 -0.00004 0.00000 -0.00006 -0.00006 2.04241 R18 2.04071 -0.00004 -0.00001 -0.00002 -0.00003 2.04068 R19 3.21235 -0.00076 0.00011 -0.00125 -0.00114 3.21121 R20 2.75276 -0.00045 0.00007 -0.00172 -0.00165 2.75111 A1 1.97742 0.00010 -0.00004 0.00002 -0.00002 1.97740 A2 1.93682 0.00007 -0.00007 0.00101 0.00093 1.93775 A3 1.82800 -0.00027 0.00000 -0.00142 -0.00142 1.82658 A4 1.98657 -0.00022 -0.00023 -0.00042 -0.00065 1.98592 A5 1.92274 0.00010 0.00038 0.00041 0.00079 1.92353 A6 1.79667 0.00023 0.00001 0.00034 0.00034 1.79701 A7 2.00407 0.00017 0.00006 0.00089 0.00095 2.00502 A8 1.89409 0.00001 0.00068 -0.00219 -0.00151 1.89258 A9 1.90149 -0.00021 -0.00047 -0.00001 -0.00048 1.90101 A10 1.99842 -0.00014 -0.00009 0.00011 0.00002 1.99844 A11 1.80274 -0.00007 -0.00013 -0.00015 -0.00028 1.80247 A12 1.85306 0.00023 -0.00017 0.00159 0.00141 1.85448 A13 2.06885 0.00007 -0.00036 0.00208 0.00173 2.07058 A14 2.02650 0.00018 0.00012 0.00009 0.00021 2.02671 A15 2.18732 -0.00024 0.00019 -0.00227 -0.00206 2.18526 A16 2.00893 0.00014 -0.00003 0.00032 0.00029 2.00922 A17 2.07778 0.00010 -0.00011 0.00133 0.00122 2.07900 A18 2.19628 -0.00025 0.00013 -0.00181 -0.00168 2.19460 A19 1.95577 -0.00022 0.00002 -0.00067 -0.00067 1.95511 A20 2.13528 0.00012 -0.00010 0.00070 0.00061 2.13588 A21 2.19214 0.00010 0.00008 -0.00004 0.00005 2.19219 A22 1.96518 -0.00012 -0.00002 -0.00038 -0.00042 1.96476 A23 2.13827 0.00006 -0.00007 0.00041 0.00035 2.13862 A24 2.17971 0.00006 0.00010 -0.00004 0.00006 2.17977 A25 2.15728 -0.00001 0.00006 -0.00023 -0.00017 2.15711 A26 2.15410 -0.00001 0.00009 -0.00037 -0.00028 2.15382 A27 1.97179 0.00002 -0.00015 0.00061 0.00046 1.97225 A28 2.15476 -0.00002 0.00006 -0.00031 -0.00025 2.15451 A29 2.15882 -0.00002 0.00008 -0.00041 -0.00033 2.15849 A30 1.96957 0.00005 -0.00014 0.00073 0.00059 1.97017 A31 2.04006 0.00010 -0.00024 0.00116 0.00091 2.04097 A32 1.68985 -0.00014 0.00015 -0.00091 -0.00077 1.68908 A33 1.86383 -0.00011 0.00023 -0.00115 -0.00091 1.86292 A34 1.94320 0.00007 -0.00009 0.00157 0.00147 1.94467 D1 -0.02785 -0.00012 -0.00051 -0.00009 -0.00060 -0.02846 D2 -3.13684 -0.00008 0.00025 0.00295 0.00320 -3.13364 D3 -2.28796 0.00003 -0.00009 -0.00041 -0.00050 -2.28847 D4 0.88623 0.00008 0.00067 0.00263 0.00330 0.88953 D5 2.06812 -0.00012 -0.00007 -0.00050 -0.00057 2.06755 D6 -1.04087 -0.00008 0.00069 0.00254 0.00323 -1.03764 D7 -0.80716 0.00012 -0.00065 0.00842 0.00777 -0.79938 D8 2.34202 0.00011 -0.00077 0.00985 0.00908 2.35110 D9 -3.06240 0.00010 -0.00032 0.00786 0.00753 -3.05487 D10 0.08677 0.00009 -0.00045 0.00928 0.00884 0.09561 D11 1.14006 -0.00005 -0.00067 0.00737 0.00669 1.14676 D12 -1.99395 -0.00006 -0.00080 0.00880 0.00800 -1.98595 D13 0.99130 0.00005 -0.00034 0.00520 0.00486 0.99616 D14 -1.01169 0.00006 -0.00036 0.00418 0.00382 -1.00787 D15 3.12336 0.00006 -0.00018 0.00460 0.00442 3.12778 D16 1.12038 0.00007 -0.00020 0.00357 0.00338 1.12375 D17 -1.03528 -0.00001 -0.00026 0.00450 0.00425 -1.03104 D18 -3.03827 -0.00001 -0.00028 0.00347 0.00320 -3.03506 D19 3.10791 -0.00001 0.00065 0.00280 0.00346 3.11137 D20 -0.01341 0.00013 0.00023 0.01053 0.01077 -0.00264 D21 -0.91403 -0.00005 0.00118 0.00176 0.00294 -0.91108 D22 2.24784 0.00008 0.00077 0.00949 0.01026 2.25810 D23 1.09640 0.00011 0.00109 0.00246 0.00355 1.09995 D24 -2.02492 0.00025 0.00068 0.01019 0.01087 -2.01406 D25 0.93189 -0.00011 -0.00123 0.00878 0.00756 0.93946 D26 -2.20808 -0.00006 -0.00158 0.01229 0.01071 -2.19737 D27 -3.08691 0.00002 -0.00061 0.00818 0.00757 -3.07934 D28 0.05630 0.00007 -0.00097 0.01170 0.01072 0.06702 D29 -1.10983 0.00001 -0.00092 0.00904 0.00813 -1.10171 D30 2.03338 0.00006 -0.00128 0.01255 0.01128 2.04465 D31 -0.94499 0.00017 -0.00062 0.00704 0.00642 -0.93858 D32 -3.08290 0.00011 -0.00039 0.00608 0.00569 -3.07721 D33 1.09177 0.00019 -0.00015 0.00532 0.00517 1.09694 D34 0.00427 -0.00001 -0.00099 -0.00605 -0.00705 -0.00278 D35 3.12400 -0.00016 -0.00055 -0.01434 -0.01488 3.10912 D36 -3.10222 0.00003 -0.00016 -0.00287 -0.00304 -3.10526 D37 0.01751 -0.00012 0.00029 -0.01116 -0.01087 0.00664 D38 -0.08544 -0.00003 0.00106 -0.01295 -0.01188 -0.09732 D39 3.04836 -0.00002 0.00119 -0.01441 -0.01322 3.03514 D40 3.05448 -0.00009 0.00144 -0.01659 -0.01515 3.03933 D41 -0.09491 -0.00007 0.00156 -0.01806 -0.01649 -0.11140 D42 3.14003 -0.00015 0.00005 -0.00547 -0.00542 3.13462 D43 -0.00571 0.00001 0.00062 -0.00258 -0.00196 -0.00767 D44 0.00028 -0.00009 -0.00036 -0.00147 -0.00183 -0.00154 D45 3.13773 0.00007 0.00021 0.00142 0.00163 3.13935 D46 3.13461 -0.00003 0.00011 -0.00246 -0.00234 3.13226 D47 -0.01598 0.00002 0.00010 -0.00047 -0.00037 -0.01635 D48 0.00155 -0.00005 -0.00002 -0.00085 -0.00087 0.00068 D49 3.13415 0.00000 -0.00004 0.00114 0.00110 3.13525 D50 -0.04395 -0.00011 0.00044 -0.00869 -0.00825 -0.05220 D51 1.89410 -0.00027 0.00074 -0.00995 -0.00922 1.88489 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.043853 0.001800 NO RMS Displacement 0.010069 0.001200 NO Predicted change in Energy=-1.628132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802416 -0.509541 -0.063582 2 6 0 -3.664384 1.982782 0.084247 3 6 0 -2.249695 0.426619 -1.088455 4 1 0 -1.519810 0.050165 -1.796035 5 6 0 -2.679659 1.697382 -1.021697 6 1 0 -2.361448 2.505745 -1.663758 7 1 0 -3.993517 3.038782 0.154502 8 1 0 -2.412043 -1.539121 -0.156408 9 6 0 -4.805353 0.967299 -0.009663 10 6 0 -4.306518 -0.431903 -0.015708 11 6 0 -6.084422 1.335451 -0.081817 12 1 0 -6.905513 0.635192 -0.155026 13 1 0 -6.408478 2.367212 -0.072521 14 6 0 -5.081033 -1.519472 0.027031 15 1 0 -6.160280 -1.480833 0.070075 16 1 0 -4.697107 -2.528741 0.015977 17 8 0 -3.019781 1.750593 1.357348 18 16 0 -2.289239 0.233324 1.584997 19 8 0 -0.837038 0.334125 1.565546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641310 0.000000 3 C 1.494075 2.407949 0.000000 4 H 2.227048 3.445238 1.084030 0.000000 5 C 2.409058 1.508061 1.343192 2.158280 0.000000 6 H 3.441943 2.242020 2.160146 2.599179 1.080256 7 H 3.749251 1.108332 3.377758 4.342310 2.215631 8 H 1.105008 3.745674 2.181560 2.451589 3.360847 9 C 2.489120 1.530306 2.826219 3.850591 2.464915 10 C 1.506865 2.500606 2.473533 3.341811 2.862261 11 C 3.765089 2.510617 4.067484 5.042439 3.550602 12 H 4.260772 3.518262 4.753044 5.660474 4.442657 13 H 4.612968 2.775323 4.700372 5.677877 3.905599 14 C 2.494047 3.778353 3.612209 4.297632 4.149045 15 H 3.498074 4.269230 4.502581 5.230706 4.838154 16 H 2.770081 4.628716 3.992962 4.475417 4.796558 17 O 2.678525 1.445756 2.885809 3.883967 2.403824 18 S 1.879631 2.684004 2.680723 3.472312 3.015086 19 O 2.688594 3.592520 3.007969 3.441953 3.456522 6 7 8 9 10 6 H 0.000000 7 H 2.500769 0.000000 8 H 4.316898 4.853341 0.000000 9 C 3.327990 2.230935 3.468661 0.000000 10 C 3.889620 3.488925 2.198810 1.485476 0.000000 11 C 4.211016 2.707225 4.664236 1.332952 2.507759 12 H 5.140405 3.788505 4.991885 2.131220 2.812983 13 H 4.350825 2.516860 5.589094 2.129253 3.500930 14 C 5.143664 4.687923 2.675359 2.502274 1.335854 15 H 5.773223 5.012874 3.755526 2.799202 2.131677 16 H 5.798522 5.613513 2.496113 3.497809 2.133141 17 O 3.182882 2.013561 3.671924 2.381288 2.881712 18 S 3.965289 3.580708 2.487797 3.067978 2.659737 19 O 4.179494 4.389712 2.992460 4.316215 3.889017 11 12 13 14 15 11 C 0.000000 12 H 1.081625 0.000000 13 H 1.081494 1.803814 0.000000 14 C 3.028072 2.829213 4.108325 0.000000 15 H 2.821397 2.254685 3.858676 1.080796 0.000000 16 H 4.106846 3.862223 5.187193 1.079882 1.800531 17 O 3.411094 4.316283 3.729344 4.088010 4.686354 18 S 4.289099 4.949663 4.926355 3.646049 4.496475 19 O 5.590303 6.314855 6.152857 4.879994 5.819571 16 17 18 19 16 H 0.000000 17 O 4.788047 0.000000 18 S 3.986058 1.699300 0.000000 19 O 5.049484 2.610382 1.455824 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 0.335030 0.963638 0.708103 2 6 0 -0.400254 -1.459641 -0.042624 3 6 0 0.536975 -0.115340 1.721653 4 1 0 0.992688 0.142276 2.670905 5 6 0 0.168290 -1.352326 1.350031 6 1 0 0.271111 -2.247266 1.946237 7 1 0 -0.675195 -2.486527 -0.356176 8 1 0 0.660898 1.959468 1.059068 9 6 0 -1.522799 -0.429762 -0.187792 10 6 0 -1.070912 0.940265 0.166416 11 6 0 -2.751172 -0.763775 -0.583134 12 1 0 -3.560441 -0.053614 -0.686415 13 1 0 -3.041415 -1.774767 -0.834697 14 6 0 -1.803444 2.047909 0.021405 15 1 0 -2.809654 2.049188 -0.373133 16 1 0 -1.456863 3.034500 0.290969 17 8 0 0.619760 -1.083464 -0.995658 18 16 0 1.365148 0.426810 -0.769627 19 8 0 2.733518 0.278710 -0.295227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598734 0.9803726 0.8647636 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 351.1732236166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002788 -0.000136 0.000403 Ang= -0.32 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) = -0.340764197231E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9990 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 -0.000003088 -0.000126841 -0.000227558 2 6 0.000172017 0.000127580 -0.000224190 3 6 0.000188988 0.000180994 0.000224538 4 1 -0.000048811 -0.000000049 0.000178422 5 6 -0.000079823 -0.000093260 -0.000229682 6 1 -0.000050888 -0.000128687 0.000116809 7 1 -0.000096965 -0.000135890 -0.000012144 8 1 -0.000290773 0.000043029 -0.000089767 9 6 -0.000057744 0.000049490 0.000144135 10 6 0.000056711 0.000016746 -0.000128711 11 6 0.000028976 0.000034486 -0.000055824 12 1 0.000022427 0.000019351 -0.000015371 13 1 -0.000005688 -0.000025515 0.000013183 14 6 0.000025678 0.000013694 0.000116686 15 1 0.000028433 0.000003589 -0.000005576 16 1 -0.000020446 0.000025809 -0.000027079 17 8 0.000002910 -0.000651914 0.000246455 18 16 -0.000235978 0.000609701 0.000045104 19 8 0.000364065 0.000037687 -0.000069431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651914 RMS 0.000170914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498913 RMS 0.000092875 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.93D-05 DEPred=-1.63D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 3.8149D+00 1.6383D-01 Trust test= 1.18D+00 RLast= 5.46D-02 DXMaxT set to 2.27D+00 ITU= 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00284 0.00736 0.00965 0.01386 0.01478 Eigenvalues --- 0.02254 0.02560 0.02682 0.02695 0.02775 Eigenvalues --- 0.02824 0.04592 0.04990 0.06991 0.07666 Eigenvalues --- 0.08106 0.09085 0.10606 0.12365 0.12607 Eigenvalues --- 0.14640 0.14890 0.15898 0.15999 0.16000 Eigenvalues --- 0.16004 0.16168 0.18323 0.20682 0.23840 Eigenvalues --- 0.24988 0.25132 0.27713 0.28274 0.28467 Eigenvalues --- 0.29341 0.30181 0.30751 0.31428 0.31562 Eigenvalues --- 0.31752 0.36197 0.37229 0.37230 0.37232 Eigenvalues --- 0.37812 0.46786 0.53695 0.56781 0.62946 Eigenvalues --- 0.68591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.37792580D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27672 -0.14613 -0.06232 -0.06826 Iteration 1 RMS(Cart)= 0.00857350 RMS(Int)= 0.00002265 Iteration 2 RMS(Cart)= 0.00003269 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82339 -0.00017 0.00039 -0.00106 -0.00067 2.82272 R2 2.08816 -0.00014 0.00040 -0.00072 -0.00032 2.08784 R3 2.84756 -0.00009 0.00006 -0.00025 -0.00019 2.84738 R4 3.55199 0.00016 -0.00001 0.00056 0.00054 3.55253 R5 2.84982 -0.00006 0.00008 -0.00009 0.00000 2.84982 R6 2.09444 -0.00010 -0.00002 -0.00044 -0.00046 2.09399 R7 2.89186 -0.00009 0.00027 -0.00046 -0.00020 2.89166 R8 2.73208 0.00013 -0.00049 0.00021 -0.00028 2.73180 R9 2.04852 -0.00015 0.00017 -0.00063 -0.00046 2.04805 R10 2.53826 -0.00018 -0.00026 -0.00033 -0.00058 2.53769 R11 2.04139 -0.00018 0.00033 -0.00061 -0.00029 2.04110 R12 2.80714 -0.00006 -0.00015 0.00002 -0.00013 2.80701 R13 2.51891 -0.00003 -0.00028 0.00022 -0.00006 2.51885 R14 2.52440 -0.00005 -0.00014 0.00010 -0.00004 2.52436 R15 2.04397 -0.00003 -0.00004 -0.00008 -0.00012 2.04385 R16 2.04373 -0.00002 -0.00002 -0.00005 -0.00007 2.04365 R17 2.04241 -0.00003 -0.00002 -0.00008 -0.00010 2.04231 R18 2.04068 -0.00003 0.00001 -0.00009 -0.00008 2.04060 R19 3.21121 -0.00050 -0.00057 -0.00077 -0.00134 3.20987 R20 2.75111 0.00037 -0.00064 0.00091 0.00027 2.75138 A1 1.97740 0.00003 0.00008 0.00008 0.00016 1.97756 A2 1.93775 0.00008 0.00033 0.00174 0.00206 1.93981 A3 1.82658 -0.00016 -0.00031 -0.00273 -0.00304 1.82354 A4 1.98592 -0.00011 0.00025 -0.00146 -0.00121 1.98471 A5 1.92353 0.00009 -0.00048 0.00185 0.00137 1.92491 A6 1.79701 0.00006 0.00006 0.00048 0.00054 1.79755 A7 2.00502 0.00006 0.00015 0.00095 0.00111 2.00613 A8 1.89258 0.00007 -0.00161 -0.00072 -0.00234 1.89024 A9 1.90101 -0.00007 0.00056 0.00078 0.00134 1.90235 A10 1.99844 -0.00013 0.00014 -0.00105 -0.00090 1.99754 A11 1.80247 0.00005 0.00021 0.00044 0.00066 1.80312 A12 1.85448 0.00001 0.00079 -0.00033 0.00046 1.85494 A13 2.07058 -0.00010 0.00123 -0.00082 0.00038 2.07097 A14 2.02671 0.00005 -0.00017 0.00036 0.00016 2.02687 A15 2.18526 0.00006 -0.00104 0.00037 -0.00070 2.18456 A16 2.00922 -0.00005 0.00015 -0.00016 -0.00003 2.00919 A17 2.07900 0.00001 0.00063 -0.00008 0.00054 2.07953 A18 2.19460 0.00003 -0.00076 0.00021 -0.00056 2.19404 A19 1.95511 -0.00004 -0.00018 -0.00070 -0.00092 1.95418 A20 2.13588 -0.00002 0.00035 0.00017 0.00054 2.13642 A21 2.19219 0.00005 -0.00018 0.00051 0.00035 2.19254 A22 1.96476 -0.00002 -0.00014 0.00048 0.00031 1.96507 A23 2.13862 0.00002 0.00028 -0.00023 0.00006 2.13868 A24 2.17977 0.00000 -0.00014 -0.00028 -0.00041 2.17936 A25 2.15711 -0.00001 -0.00017 0.00001 -0.00017 2.15694 A26 2.15382 0.00002 -0.00027 0.00015 -0.00011 2.15371 A27 1.97225 -0.00001 0.00044 -0.00016 0.00028 1.97253 A28 2.15451 -0.00001 -0.00020 -0.00005 -0.00025 2.15426 A29 2.15849 0.00001 -0.00026 0.00012 -0.00013 2.15836 A30 1.97017 0.00000 0.00046 -0.00008 0.00038 1.97054 A31 2.04097 0.00006 0.00065 0.00074 0.00136 2.04233 A32 1.68908 -0.00001 -0.00044 -0.00066 -0.00112 1.68796 A33 1.86292 -0.00001 -0.00067 -0.00020 -0.00086 1.86206 A34 1.94467 0.00007 0.00061 0.00107 0.00168 1.94635 D1 -0.02846 -0.00008 -0.00044 -0.00746 -0.00791 -0.03636 D2 -3.13364 -0.00014 0.00113 -0.00495 -0.00383 -3.13747 D3 -2.28847 -0.00002 -0.00114 -0.00703 -0.00817 -2.29664 D4 0.88953 -0.00009 0.00043 -0.00452 -0.00409 0.88544 D5 2.06755 -0.00005 -0.00119 -0.00693 -0.00811 2.05943 D6 -1.03764 -0.00012 0.00038 -0.00442 -0.00403 -1.04167 D7 -0.79938 0.00005 0.00362 0.00412 0.00774 -0.79164 D8 2.35110 0.00007 0.00402 0.00713 0.01115 2.36224 D9 -3.05487 0.00003 0.00301 0.00373 0.00674 -3.04813 D10 0.09561 0.00005 0.00341 0.00674 0.01015 0.10575 D11 1.14676 -0.00007 0.00343 0.00194 0.00536 1.15212 D12 -1.98595 -0.00004 0.00383 0.00494 0.00877 -1.97718 D13 0.99616 0.00014 0.00204 0.00425 0.00628 1.00244 D14 -1.00787 0.00006 0.00174 0.00340 0.00514 -1.00273 D15 3.12778 0.00013 0.00169 0.00370 0.00539 3.13317 D16 1.12375 0.00006 0.00139 0.00286 0.00424 1.12800 D17 -1.03104 0.00008 0.00177 0.00318 0.00496 -1.02608 D18 -3.03506 0.00001 0.00147 0.00234 0.00381 -3.03125 D19 3.11137 0.00003 0.00051 -0.00189 -0.00138 3.10999 D20 -0.00264 0.00006 0.00165 -0.00111 0.00055 -0.00209 D21 -0.91108 -0.00003 -0.00060 -0.00318 -0.00377 -0.91485 D22 2.25810 -0.00001 0.00055 -0.00240 -0.00184 2.25626 D23 1.09995 -0.00002 -0.00022 -0.00354 -0.00377 1.09618 D24 -2.01406 0.00001 0.00092 -0.00276 -0.00184 -2.01590 D25 0.93946 -0.00003 0.00461 0.00275 0.00735 0.94681 D26 -2.19737 -0.00001 0.00601 0.00562 0.01162 -2.18575 D27 -3.07934 0.00001 0.00352 0.00258 0.00610 -3.07324 D28 0.06702 0.00003 0.00492 0.00545 0.01037 0.07739 D29 -1.10171 0.00001 0.00434 0.00237 0.00671 -1.09499 D30 2.04465 0.00003 0.00574 0.00524 0.01099 2.05564 D31 -0.93858 0.00006 0.00303 0.00450 0.00754 -0.93104 D32 -3.07721 -0.00001 0.00246 0.00275 0.00521 -3.07200 D33 1.09694 0.00011 0.00185 0.00388 0.00571 1.10265 D34 -0.00278 0.00008 -0.00126 0.00394 0.00268 -0.00010 D35 3.10912 0.00005 -0.00247 0.00309 0.00063 3.10975 D36 -3.10526 0.00001 0.00037 0.00667 0.00703 -3.09823 D37 0.00664 -0.00002 -0.00084 0.00582 0.00498 0.01162 D38 -0.09732 0.00001 -0.00584 -0.00373 -0.00956 -0.10688 D39 3.03514 -0.00001 -0.00625 -0.00682 -0.01306 3.02208 D40 3.03933 -0.00001 -0.00730 -0.00671 -0.01400 3.02532 D41 -0.11140 -0.00003 -0.00770 -0.00980 -0.01750 -0.12890 D42 3.13462 -0.00003 -0.00150 -0.00308 -0.00458 3.13003 D43 -0.00767 -0.00002 -0.00171 -0.00216 -0.00387 -0.01154 D44 -0.00154 0.00000 0.00010 0.00019 0.00029 -0.00125 D45 3.13935 0.00000 -0.00011 0.00112 0.00101 3.14037 D46 3.13226 -0.00001 -0.00078 -0.00175 -0.00252 3.12974 D47 -0.01635 -0.00004 -0.00017 -0.00284 -0.00301 -0.01936 D48 0.00068 0.00002 -0.00033 0.00163 0.00131 0.00198 D49 3.13525 -0.00001 0.00028 0.00054 0.00082 3.13607 D50 -0.05220 -0.00011 -0.00341 -0.00492 -0.00832 -0.06053 D51 1.88489 -0.00011 -0.00419 -0.00514 -0.00934 1.87555 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.039227 0.001800 NO RMS Displacement 0.008571 0.001200 NO Predicted change in Energy=-7.239350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803447 -0.510188 -0.067557 2 6 0 -3.664765 1.981428 0.090410 3 6 0 -2.250880 0.429712 -1.088567 4 1 0 -1.517442 0.057728 -1.794459 5 6 0 -2.681737 1.699642 -1.017966 6 1 0 -2.363711 2.509748 -1.657664 7 1 0 -3.994306 3.036702 0.165653 8 1 0 -2.415223 -1.539890 -0.165859 9 6 0 -4.806078 0.967127 -0.010134 10 6 0 -4.307242 -0.432006 -0.014316 11 6 0 -6.084245 1.335902 -0.093627 12 1 0 -6.904712 0.636003 -0.175784 13 1 0 -6.407808 2.367792 -0.086162 14 6 0 -5.081807 -1.519095 0.038027 15 1 0 -6.160704 -1.479637 0.087292 16 1 0 -4.698162 -2.528443 0.028903 17 8 0 -3.020961 1.742281 1.362457 18 16 0 -2.283229 0.227985 1.581251 19 8 0 -0.831272 0.332264 1.553156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641018 0.000000 3 C 1.493722 2.407671 0.000000 4 H 2.226775 3.444466 1.083784 0.000000 5 C 2.408618 1.508060 1.342887 2.157407 0.000000 6 H 3.441195 2.242237 2.159434 2.597555 1.080104 7 H 3.748728 1.108090 3.377721 4.341795 2.216195 8 H 1.104838 3.745225 2.181223 2.451679 3.360311 9 C 2.489235 1.530200 2.825044 3.850448 2.462748 10 C 1.506767 2.499681 2.474914 3.345405 2.862429 11 C 3.764620 2.510868 4.062729 5.038079 3.544540 12 H 4.259793 3.518279 4.746986 5.654837 4.435551 13 H 4.612433 2.775741 4.694786 5.671891 3.898498 14 C 2.493986 3.776826 3.616796 4.306863 4.151593 15 H 3.497854 4.267164 4.507214 5.240644 4.840725 16 H 2.769946 4.627162 3.998576 4.486636 4.799855 17 O 2.676915 1.445606 2.885027 3.881290 2.404851 18 S 1.879919 2.684365 2.677624 3.465665 3.013390 19 O 2.688105 3.589992 3.000580 3.428225 3.450306 6 7 8 9 10 6 H 0.000000 7 H 2.502200 0.000000 8 H 4.315983 4.852690 0.000000 9 C 3.325536 2.230026 3.467792 0.000000 10 C 3.889964 3.487442 2.197752 1.485405 0.000000 11 C 4.203153 2.706989 4.662308 1.332920 2.507892 12 H 5.131040 3.788192 4.989000 2.131043 2.813105 13 H 4.341024 2.517109 5.587224 2.129126 3.500915 14 C 5.147328 4.685534 2.674448 2.501928 1.335834 15 H 5.777302 5.009664 3.754510 2.798420 2.131472 16 H 5.803235 5.611145 2.495392 3.497453 2.133011 17 O 3.184668 2.013769 3.670875 2.381494 2.877073 18 S 3.962764 3.580587 2.489016 3.073046 2.660462 19 O 4.171231 4.386791 2.994808 4.318103 3.888887 11 12 13 14 15 11 C 0.000000 12 H 1.081561 0.000000 13 H 1.081455 1.803896 0.000000 14 C 3.028732 2.830749 4.108721 0.000000 15 H 2.822381 2.258027 3.859256 1.080742 0.000000 16 H 4.107237 3.863220 5.187412 1.079838 1.800675 17 O 3.415996 4.321291 3.736374 4.078942 4.675980 18 S 4.298886 4.961024 4.936719 3.642234 4.492516 19 O 5.595793 6.322037 6.158610 4.877519 5.816750 16 17 18 19 16 H 0.000000 17 O 4.778122 0.000000 18 S 3.979897 1.698592 0.000000 19 O 5.045773 2.611370 1.455967 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 0.335343 0.958435 0.714134 2 6 0 -0.402386 -1.457744 -0.055808 3 6 0 0.537965 -0.128867 1.718087 4 1 0 0.999823 0.119041 2.666674 5 6 0 0.166456 -1.361964 1.337565 6 1 0 0.269071 -2.261296 1.926885 7 1 0 -0.678784 -2.481178 -0.378375 8 1 0 0.660081 1.951397 1.073633 9 6 0 -1.525506 -0.426931 -0.188248 10 6 0 -1.069557 0.940670 0.169811 11 6 0 -2.758062 -0.758728 -0.572163 12 1 0 -3.568336 -0.048002 -0.662171 13 1 0 -3.050963 -1.768321 -0.826084 14 6 0 -1.796981 2.051307 0.022187 15 1 0 -2.801523 2.056521 -0.376401 16 1 0 -1.447529 3.036256 0.293862 17 8 0 0.615568 -1.072442 -1.007170 18 16 0 1.368450 0.430832 -0.765197 19 8 0 2.734347 0.273092 -0.286361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6635175 0.9803435 0.8639945 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 351.2115385560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002837 -0.000164 0.000911 Ang= -0.34 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) = -0.340839237788E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9990 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 0.000012736 -0.000279912 -0.000119888 2 6 -0.000165293 0.000053985 -0.000427784 3 6 0.000341449 -0.000042085 0.000121567 4 1 -0.000090924 -0.000159766 -0.000059860 5 6 0.000024897 0.000428119 -0.000011321 6 1 -0.000066824 -0.000010708 0.000084614 7 1 -0.000000988 0.000000934 0.000012367 8 1 -0.000181809 -0.000021205 -0.000040473 9 6 -0.000081347 -0.000020644 0.000027192 10 6 0.000037929 0.000047245 0.000046870 11 6 0.000056528 0.000030436 -0.000031852 12 1 -0.000012379 0.000011036 0.000032771 13 1 -0.000026692 -0.000019462 0.000015859 14 6 0.000040417 -0.000015733 0.000022590 15 1 -0.000001228 -0.000018704 -0.000008403 16 1 -0.000041019 -0.000004127 -0.000012935 17 8 0.000144605 -0.000462768 0.000266647 18 16 -0.000228179 0.000431802 0.000110368 19 8 0.000238121 0.000051557 -0.000028326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462768 RMS 0.000153947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349190 RMS 0.000078744 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.50D-06 DEPred=-7.24D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 3.8149D+00 1.5251D-01 Trust test= 1.04D+00 RLast= 5.08D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.00893 0.00964 0.01346 0.01518 Eigenvalues --- 0.02235 0.02462 0.02682 0.02695 0.02747 Eigenvalues --- 0.02817 0.04534 0.05075 0.06924 0.07825 Eigenvalues --- 0.08135 0.09108 0.10591 0.12228 0.12598 Eigenvalues --- 0.14626 0.14802 0.15897 0.15999 0.16000 Eigenvalues --- 0.16006 0.16139 0.18571 0.20677 0.24023 Eigenvalues --- 0.24990 0.25158 0.27687 0.28345 0.28594 Eigenvalues --- 0.29317 0.30129 0.30773 0.31418 0.31566 Eigenvalues --- 0.31757 0.36001 0.37229 0.37230 0.37232 Eigenvalues --- 0.37729 0.46418 0.53736 0.57813 0.61376 Eigenvalues --- 0.71340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.25171077D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03646 0.07307 -0.12080 0.01885 -0.00758 Iteration 1 RMS(Cart)= 0.00369365 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82272 0.00010 -0.00008 0.00046 0.00038 2.82311 R2 2.08784 -0.00004 0.00000 -0.00009 -0.00009 2.08775 R3 2.84738 0.00000 -0.00001 -0.00005 -0.00006 2.84732 R4 3.55253 0.00020 0.00006 0.00034 0.00040 3.55293 R5 2.84982 -0.00003 0.00000 -0.00014 -0.00014 2.84968 R6 2.09399 0.00000 -0.00006 -0.00003 -0.00010 2.09389 R7 2.89166 0.00003 0.00005 -0.00003 0.00002 2.89168 R8 2.73180 0.00025 -0.00018 0.00077 0.00059 2.73239 R9 2.04805 0.00003 -0.00005 0.00002 -0.00002 2.04803 R10 2.53769 0.00035 -0.00020 0.00049 0.00029 2.53798 R11 2.04110 -0.00008 0.00001 -0.00030 -0.00029 2.04081 R12 2.80701 0.00003 0.00002 -0.00023 -0.00021 2.80680 R13 2.51885 -0.00001 0.00002 -0.00023 -0.00021 2.51864 R14 2.52436 0.00003 0.00001 -0.00007 -0.00006 2.52430 R15 2.04385 0.00000 -0.00001 -0.00005 -0.00006 2.04380 R16 2.04365 -0.00001 0.00000 -0.00007 -0.00007 2.04359 R17 2.04231 0.00000 -0.00001 -0.00004 -0.00005 2.04226 R18 2.04060 -0.00001 0.00000 -0.00005 -0.00006 2.04054 R19 3.20987 -0.00033 -0.00016 -0.00076 -0.00092 3.20895 R20 2.75138 0.00024 -0.00015 0.00066 0.00051 2.75189 A1 1.97756 0.00002 0.00001 0.00028 0.00029 1.97785 A2 1.93981 0.00007 0.00021 0.00054 0.00075 1.94057 A3 1.82354 -0.00009 -0.00030 -0.00097 -0.00127 1.82227 A4 1.98471 -0.00007 -0.00009 -0.00094 -0.00104 1.98367 A5 1.92491 0.00009 0.00010 0.00115 0.00125 1.92616 A6 1.79755 -0.00002 0.00006 -0.00007 -0.00001 1.79754 A7 2.00613 -0.00004 0.00014 0.00016 0.00030 2.00643 A8 1.89024 0.00015 -0.00034 0.00025 -0.00010 1.89014 A9 1.90235 -0.00006 0.00012 -0.00020 -0.00008 1.90227 A10 1.99754 -0.00003 -0.00001 -0.00011 -0.00011 1.99742 A11 1.80312 0.00004 -0.00002 0.00015 0.00013 1.80326 A12 1.85494 -0.00008 0.00015 -0.00032 -0.00018 1.85476 A13 2.07097 -0.00012 0.00020 -0.00062 -0.00042 2.07055 A14 2.02687 -0.00002 0.00002 0.00014 0.00015 2.02702 A15 2.18456 0.00014 -0.00022 0.00053 0.00032 2.18489 A16 2.00919 -0.00009 0.00003 -0.00027 -0.00025 2.00894 A17 2.07953 -0.00003 0.00012 -0.00020 -0.00008 2.07946 A18 2.19404 0.00012 -0.00019 0.00051 0.00031 2.19435 A19 1.95418 -0.00001 -0.00013 -0.00025 -0.00039 1.95380 A20 2.13642 -0.00001 0.00009 0.00015 0.00025 2.13667 A21 2.19254 0.00002 0.00003 0.00011 0.00014 2.19268 A22 1.96507 0.00003 0.00000 0.00023 0.00022 1.96529 A23 2.13868 -0.00002 0.00003 -0.00001 0.00002 2.13870 A24 2.17936 -0.00001 -0.00003 -0.00022 -0.00024 2.17912 A25 2.15694 0.00000 -0.00002 -0.00007 -0.00009 2.15685 A26 2.15371 0.00003 -0.00003 0.00009 0.00006 2.15376 A27 1.97253 -0.00003 0.00006 -0.00002 0.00003 1.97257 A28 2.15426 0.00000 -0.00003 -0.00010 -0.00013 2.15413 A29 2.15836 0.00004 -0.00004 0.00016 0.00012 2.15848 A30 1.97054 -0.00004 0.00008 -0.00007 0.00001 1.97055 A31 2.04233 0.00008 0.00019 0.00044 0.00063 2.04295 A32 1.68796 0.00002 -0.00016 -0.00025 -0.00042 1.68754 A33 1.86206 0.00002 -0.00015 -0.00004 -0.00019 1.86187 A34 1.94635 0.00003 0.00022 0.00051 0.00073 1.94708 D1 -0.03636 0.00000 0.00024 0.00090 0.00114 -0.03522 D2 -3.13747 -0.00008 -0.00013 -0.00037 -0.00050 -3.13796 D3 -2.29664 0.00002 0.00018 0.00149 0.00167 -2.29497 D4 0.88544 -0.00006 -0.00019 0.00022 0.00003 0.88547 D5 2.05943 0.00006 0.00017 0.00183 0.00200 2.06144 D6 -1.04167 -0.00002 -0.00020 0.00056 0.00037 -1.04131 D7 -0.79164 0.00005 0.00107 0.00320 0.00426 -0.78738 D8 2.36224 0.00005 0.00143 0.00287 0.00431 2.36655 D9 -3.04813 0.00002 0.00095 0.00313 0.00408 -3.04405 D10 0.10575 0.00002 0.00131 0.00281 0.00413 0.10988 D11 1.15212 -0.00004 0.00084 0.00227 0.00311 1.15523 D12 -1.97718 -0.00004 0.00120 0.00195 0.00315 -1.97403 D13 1.00244 0.00009 0.00076 0.00238 0.00313 1.00557 D14 -1.00273 0.00005 0.00062 0.00193 0.00255 -1.00018 D15 3.13317 0.00011 0.00064 0.00276 0.00339 3.13656 D16 1.12800 0.00007 0.00050 0.00231 0.00281 1.13081 D17 -1.02608 0.00006 0.00061 0.00218 0.00279 -1.02329 D18 -3.03125 0.00002 0.00048 0.00173 0.00222 -3.02903 D19 3.10999 0.00001 -0.00007 0.00109 0.00102 3.11101 D20 -0.00209 -0.00004 0.00158 -0.00018 0.00141 -0.00068 D21 -0.91485 0.00007 -0.00027 0.00129 0.00103 -0.91382 D22 2.25626 0.00002 0.00138 0.00002 0.00141 2.25767 D23 1.09618 0.00002 -0.00021 0.00094 0.00072 1.09690 D24 -2.01590 -0.00002 0.00144 -0.00033 0.00111 -2.01479 D25 0.94681 -0.00001 0.00109 0.00235 0.00344 0.95025 D26 -2.18575 -0.00003 0.00168 0.00143 0.00311 -2.18264 D27 -3.07324 0.00004 0.00098 0.00270 0.00368 -3.06957 D28 0.07739 0.00003 0.00157 0.00177 0.00334 0.08073 D29 -1.09499 0.00003 0.00104 0.00263 0.00367 -1.09132 D30 2.05564 0.00002 0.00163 0.00170 0.00334 2.05898 D31 -0.93104 -0.00005 0.00099 0.00257 0.00356 -0.92748 D32 -3.07200 0.00000 0.00077 0.00239 0.00317 -3.06883 D33 1.10265 0.00005 0.00072 0.00259 0.00331 1.10596 D34 -0.00010 -0.00003 -0.00007 -0.00223 -0.00230 -0.00240 D35 3.10975 0.00002 -0.00185 -0.00088 -0.00272 3.10703 D36 -3.09823 -0.00011 -0.00048 -0.00356 -0.00404 -3.10227 D37 0.01162 -0.00006 -0.00226 -0.00221 -0.00446 0.00716 D38 -0.10688 0.00002 -0.00148 -0.00390 -0.00537 -0.11225 D39 3.02208 0.00002 -0.00185 -0.00356 -0.00541 3.01667 D40 3.02532 0.00004 -0.00209 -0.00293 -0.00502 3.02030 D41 -0.12890 0.00004 -0.00247 -0.00260 -0.00507 -0.13397 D42 3.13003 0.00004 -0.00081 0.00133 0.00052 3.13055 D43 -0.01154 -0.00001 -0.00040 -0.00056 -0.00096 -0.01250 D44 -0.00125 0.00002 -0.00013 0.00027 0.00014 -0.00111 D45 3.14037 -0.00003 0.00027 -0.00161 -0.00134 3.13903 D46 3.12974 0.00001 -0.00040 0.00033 -0.00007 3.12967 D47 -0.01936 -0.00001 -0.00021 -0.00052 -0.00073 -0.02009 D48 0.00198 0.00001 0.00001 -0.00003 -0.00002 0.00196 D49 3.13607 -0.00001 0.00020 -0.00089 -0.00069 3.13538 D50 -0.06053 -0.00007 -0.00111 -0.00371 -0.00482 -0.06534 D51 1.87555 -0.00003 -0.00129 -0.00373 -0.00502 1.87053 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.013969 0.001800 NO RMS Displacement 0.003693 0.001200 NO Predicted change in Energy=-2.185994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803731 -0.510551 -0.068972 2 6 0 -3.665084 1.980923 0.092387 3 6 0 -2.251318 0.431001 -1.088838 4 1 0 -1.520034 0.059000 -1.796932 5 6 0 -2.681024 1.701332 -1.015530 6 1 0 -2.361356 2.512914 -1.652269 7 1 0 -3.994761 3.035947 0.169738 8 1 0 -2.417001 -1.540530 -0.169684 9 6 0 -4.806351 0.966889 -0.011515 10 6 0 -4.307395 -0.432090 -0.013352 11 6 0 -6.084137 1.335632 -0.099080 12 1 0 -6.904302 0.635655 -0.183176 13 1 0 -6.407822 2.367449 -0.091996 14 6 0 -5.081984 -1.518930 0.042849 15 1 0 -6.160758 -1.479077 0.093916 16 1 0 -4.698648 -2.528371 0.034779 17 8 0 -3.022473 1.738603 1.364792 18 16 0 -2.280763 0.226257 1.579818 19 8 0 -0.828792 0.333005 1.548121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641100 0.000000 3 C 1.493923 2.407547 0.000000 4 H 2.226682 3.444496 1.083771 0.000000 5 C 2.409036 1.507987 1.343042 2.157717 0.000000 6 H 3.441492 2.241996 2.159612 2.598162 1.079949 7 H 3.748758 1.108037 3.377773 4.342152 2.216295 8 H 1.104790 3.745267 2.181566 2.451731 3.360779 9 C 2.489300 1.530213 2.824180 3.848617 2.462614 10 C 1.506737 2.499275 2.475692 3.345402 2.863727 11 C 3.764354 2.510952 4.060601 5.034236 3.543275 12 H 4.259286 3.518269 4.744720 5.650406 4.434474 13 H 4.612254 2.775971 4.692553 5.668000 3.896877 14 C 2.493947 3.776113 3.618787 4.308381 4.153897 15 H 3.497743 4.266145 4.508994 5.241880 4.842976 16 H 2.770032 4.626587 4.001228 4.489237 4.802535 17 O 2.676233 1.445919 2.885273 3.882640 2.404976 18 S 1.880131 2.684706 2.676660 3.465419 3.011957 19 O 2.688301 3.588781 2.997788 3.426701 3.446068 6 7 8 9 10 6 H 0.000000 7 H 2.502256 0.000000 8 H 4.316430 4.852698 0.000000 9 C 3.325698 2.229918 3.467154 0.000000 10 C 3.891807 3.486910 2.196968 1.485295 0.000000 11 C 4.202082 2.707181 4.661028 1.332808 2.507788 12 H 5.130370 3.788321 4.987167 2.130864 2.812978 13 H 4.339297 2.517590 5.586142 2.129027 3.500770 14 C 5.150826 4.684555 2.673532 2.501644 1.335802 15 H 5.781056 5.008266 3.753529 2.797907 2.131347 16 H 5.807204 5.610286 2.494704 3.497226 2.133024 17 O 3.184225 2.014100 3.670685 2.381593 2.874407 18 S 3.960010 3.580568 2.490152 3.075625 2.660611 19 O 4.164523 4.385110 2.997232 4.319172 3.888991 11 12 13 14 15 11 C 0.000000 12 H 1.081531 0.000000 13 H 1.081420 1.803861 0.000000 14 C 3.028692 2.830930 4.108524 0.000000 15 H 2.822357 2.258700 3.858932 1.080717 0.000000 16 H 4.107069 3.863091 5.187138 1.079807 1.800634 17 O 3.417469 4.322186 3.738752 4.074388 4.670912 18 S 4.302913 4.965165 4.940878 3.640712 4.491150 19 O 5.597962 6.324619 6.160724 4.877002 5.816203 16 17 18 19 16 H 0.000000 17 O 4.773423 0.000000 18 S 3.977599 1.698105 0.000000 19 O 5.045143 2.611810 1.456235 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 0.335095 0.956671 0.716618 2 6 0 -0.402865 -1.457079 -0.060965 3 6 0 0.538282 -0.134233 1.716843 4 1 0 0.998106 0.111370 2.667002 5 6 0 0.168090 -1.366495 1.331813 6 1 0 0.273335 -2.268187 1.916761 7 1 0 -0.679257 -2.479219 -0.387435 8 1 0 0.658198 1.948787 1.079757 9 6 0 -1.526779 -0.426361 -0.187408 10 6 0 -1.069281 0.940518 0.170977 11 6 0 -2.760654 -0.757509 -0.567238 12 1 0 -3.571101 -0.046540 -0.653315 13 1 0 -3.054288 -1.766460 -0.822709 14 6 0 -1.795222 2.051968 0.022470 15 1 0 -2.799327 2.058173 -0.377136 16 1 0 -1.445225 3.036492 0.294863 17 8 0 0.613529 -1.066913 -1.012488 18 16 0 1.369624 0.433032 -0.763397 19 8 0 2.734668 0.270936 -0.282773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6649726 0.9802987 0.8636669 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 351.2211137359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001211 -0.000120 0.000181 Ang= -0.14 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) = -0.340862675390E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9990 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 0.000011190 -0.000168822 -0.000177581 2 6 -0.000106361 0.000041566 -0.000310323 3 6 0.000135916 -0.000028801 0.000079726 4 1 -0.000007604 -0.000097657 0.000004553 5 6 0.000052230 0.000167503 0.000041440 6 1 -0.000075816 0.000008445 -0.000011279 7 1 0.000017650 0.000011190 0.000024394 8 1 -0.000082295 0.000010450 -0.000002424 9 6 0.000088142 0.000018906 0.000146873 10 6 0.000074653 0.000058623 -0.000069864 11 6 -0.000057489 0.000065194 0.000065596 12 1 -0.000033113 0.000003830 -0.000007743 13 1 -0.000031652 0.000000153 -0.000035599 14 6 0.000014461 -0.000063680 -0.000028465 15 1 -0.000020663 -0.000025794 0.000008641 16 1 -0.000034494 -0.000016420 0.000015796 17 8 0.000094443 -0.000331041 0.000179313 18 16 -0.000032775 0.000309878 0.000096520 19 8 -0.000006422 0.000036476 -0.000019574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331041 RMS 0.000100596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252653 RMS 0.000051031 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -2.34D-06 DEPred=-2.19D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 3.8149D+00 6.5643D-02 Trust test= 1.07D+00 RLast= 2.19D-02 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00260 0.00959 0.01022 0.01399 0.01522 Eigenvalues --- 0.02185 0.02267 0.02682 0.02694 0.02716 Eigenvalues --- 0.02925 0.04490 0.05031 0.06773 0.07346 Eigenvalues --- 0.07842 0.09104 0.10506 0.12398 0.12705 Eigenvalues --- 0.14458 0.14697 0.15934 0.15989 0.15999 Eigenvalues --- 0.16001 0.16027 0.18192 0.20676 0.23863 Eigenvalues --- 0.25003 0.25111 0.27645 0.28390 0.28692 Eigenvalues --- 0.29359 0.30370 0.30713 0.31420 0.31580 Eigenvalues --- 0.31639 0.36219 0.37229 0.37230 0.37234 Eigenvalues --- 0.37782 0.46760 0.53745 0.57299 0.59990 Eigenvalues --- 0.70262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.70820460D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19797 -0.07187 -0.23134 0.08042 0.02482 Iteration 1 RMS(Cart)= 0.00073996 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 -0.00001 -0.00003 0.00004 0.00001 2.82311 R2 2.08775 -0.00004 -0.00011 -0.00008 -0.00019 2.08756 R3 2.84732 0.00000 -0.00002 0.00011 0.00009 2.84742 R4 3.55293 0.00015 0.00015 0.00039 0.00054 3.55347 R5 2.84968 0.00000 -0.00002 0.00002 0.00000 2.84969 R6 2.09389 0.00001 -0.00002 -0.00002 -0.00005 2.09384 R7 2.89168 -0.00002 -0.00014 -0.00002 -0.00015 2.89153 R8 2.73239 0.00015 0.00027 0.00034 0.00061 2.73300 R9 2.04803 0.00003 -0.00005 0.00005 0.00000 2.04803 R10 2.53798 0.00017 0.00021 -0.00012 0.00009 2.53807 R11 2.04081 -0.00001 -0.00014 -0.00006 -0.00020 2.04061 R12 2.80680 0.00008 -0.00004 0.00016 0.00012 2.80692 R13 2.51864 0.00013 -0.00002 0.00015 0.00013 2.51877 R14 2.52430 0.00011 0.00001 0.00014 0.00015 2.52445 R15 2.04380 0.00002 -0.00001 0.00005 0.00004 2.04383 R16 2.04359 0.00001 -0.00002 0.00001 -0.00001 2.04358 R17 2.04226 0.00002 -0.00001 0.00005 0.00003 2.04229 R18 2.04054 0.00000 -0.00002 0.00000 -0.00002 2.04052 R19 3.20895 -0.00025 -0.00019 -0.00050 -0.00069 3.20826 R20 2.75189 0.00000 0.00035 -0.00033 0.00002 2.75190 A1 1.97785 0.00000 0.00007 0.00023 0.00030 1.97816 A2 1.94057 0.00005 0.00034 0.00014 0.00048 1.94104 A3 1.82227 -0.00004 -0.00053 -0.00059 -0.00112 1.82115 A4 1.98367 -0.00002 -0.00031 -0.00047 -0.00079 1.98289 A5 1.92616 0.00005 0.00037 0.00049 0.00087 1.92703 A6 1.79754 -0.00004 0.00004 0.00021 0.00025 1.79779 A7 2.00643 -0.00001 0.00010 0.00011 0.00021 2.00664 A8 1.89014 0.00009 -0.00012 0.00088 0.00077 1.89091 A9 1.90227 -0.00003 0.00025 -0.00023 0.00002 1.90229 A10 1.99742 -0.00002 -0.00013 0.00021 0.00008 1.99750 A11 1.80326 0.00002 0.00010 -0.00032 -0.00022 1.80303 A12 1.85476 -0.00007 -0.00019 -0.00086 -0.00105 1.85371 A13 2.07055 -0.00009 -0.00030 -0.00044 -0.00074 2.06981 A14 2.02702 0.00000 0.00004 0.00005 0.00010 2.02712 A15 2.18489 0.00009 0.00028 0.00038 0.00067 2.18556 A16 2.00894 -0.00005 -0.00010 0.00006 -0.00003 2.00891 A17 2.07946 -0.00002 -0.00014 -0.00018 -0.00031 2.07914 A18 2.19435 0.00007 0.00021 0.00015 0.00037 2.19472 A19 1.95380 -0.00001 -0.00014 -0.00009 -0.00023 1.95357 A20 2.13667 -0.00003 0.00004 -0.00004 0.00000 2.13667 A21 2.19268 0.00004 0.00010 0.00013 0.00023 2.19291 A22 1.96529 0.00000 0.00016 0.00016 0.00033 1.96561 A23 2.13870 -0.00002 -0.00006 -0.00014 -0.00020 2.13850 A24 2.17912 0.00002 -0.00011 -0.00002 -0.00013 2.17899 A25 2.15685 0.00001 -0.00001 0.00005 0.00005 2.15690 A26 2.15376 0.00003 0.00005 0.00016 0.00021 2.15397 A27 1.97257 -0.00004 -0.00004 -0.00021 -0.00025 1.97231 A28 2.15413 0.00001 -0.00002 0.00004 0.00003 2.15416 A29 2.15848 0.00003 0.00006 0.00022 0.00028 2.15876 A30 1.97055 -0.00004 -0.00005 -0.00025 -0.00030 1.97025 A31 2.04295 0.00005 0.00020 0.00011 0.00031 2.04327 A32 1.68754 0.00002 -0.00015 0.00001 -0.00014 1.68741 A33 1.86187 0.00000 -0.00003 -0.00010 -0.00013 1.86174 A34 1.94708 -0.00001 0.00018 -0.00006 0.00012 1.94720 D1 -0.03522 0.00000 -0.00010 -0.00058 -0.00068 -0.03590 D2 -3.13796 -0.00003 -0.00127 -0.00038 -0.00165 -3.13961 D3 -2.29497 -0.00001 -0.00003 -0.00025 -0.00027 -2.29524 D4 0.88547 -0.00005 -0.00119 -0.00005 -0.00124 0.88424 D5 2.06144 0.00003 0.00005 -0.00024 -0.00019 2.06125 D6 -1.04131 0.00000 -0.00111 -0.00004 -0.00115 -1.04246 D7 -0.78738 0.00001 0.00078 -0.00040 0.00039 -0.78700 D8 2.36655 0.00003 0.00117 -0.00003 0.00114 2.36769 D9 -3.04405 -0.00002 0.00065 -0.00043 0.00022 -3.04383 D10 0.10988 0.00000 0.00104 -0.00007 0.00097 0.11085 D11 1.15523 -0.00004 0.00033 -0.00092 -0.00058 1.15464 D12 -1.97403 -0.00002 0.00072 -0.00055 0.00017 -1.97386 D13 1.00557 0.00004 0.00082 0.00083 0.00165 1.00722 D14 -1.00018 0.00004 0.00070 0.00092 0.00161 -0.99856 D15 3.13656 0.00004 0.00079 0.00102 0.00181 3.13837 D16 1.13081 0.00004 0.00067 0.00110 0.00177 1.13258 D17 -1.02329 0.00001 0.00063 0.00082 0.00146 -1.02183 D18 -3.02903 0.00001 0.00051 0.00091 0.00142 -3.02762 D19 3.11101 -0.00002 -0.00067 -0.00027 -0.00094 3.11007 D20 -0.00068 -0.00004 -0.00028 -0.00136 -0.00164 -0.00232 D21 -0.91382 0.00003 -0.00087 0.00088 0.00002 -0.91381 D22 2.25767 0.00000 -0.00047 -0.00021 -0.00068 2.25699 D23 1.09690 -0.00002 -0.00102 0.00023 -0.00080 1.09611 D24 -2.01479 -0.00004 -0.00063 -0.00087 -0.00150 -2.01629 D25 0.95025 -0.00004 0.00054 -0.00136 -0.00082 0.94943 D26 -2.18264 -0.00003 0.00071 -0.00135 -0.00064 -2.18327 D27 -3.06957 0.00001 0.00047 -0.00028 0.00020 -3.06937 D28 0.08073 0.00002 0.00065 -0.00026 0.00039 0.08112 D29 -1.09132 -0.00002 0.00041 -0.00109 -0.00068 -1.09200 D30 2.05898 -0.00001 0.00058 -0.00107 -0.00049 2.05848 D31 -0.92748 -0.00001 0.00085 0.00084 0.00169 -0.92579 D32 -3.06883 0.00001 0.00055 0.00101 0.00156 -3.06727 D33 1.10596 0.00005 0.00074 0.00130 0.00205 1.10801 D34 -0.00240 0.00001 0.00113 -0.00042 0.00071 -0.00169 D35 3.10703 0.00003 0.00070 0.00075 0.00145 3.10848 D36 -3.10227 -0.00002 -0.00011 -0.00018 -0.00029 -3.10256 D37 0.00716 0.00000 -0.00055 0.00099 0.00045 0.00761 D38 -0.11225 0.00004 -0.00058 0.00115 0.00057 -0.11168 D39 3.01667 0.00002 -0.00098 0.00078 -0.00020 3.01646 D40 3.02030 0.00003 -0.00076 0.00113 0.00037 3.02068 D41 -0.13397 0.00001 -0.00116 0.00076 -0.00040 -0.13437 D42 3.13055 -0.00001 0.00005 -0.00037 -0.00032 3.13023 D43 -0.01250 0.00002 -0.00039 0.00107 0.00068 -0.01182 D44 -0.00111 0.00000 0.00025 -0.00035 -0.00010 -0.00121 D45 3.13903 0.00004 -0.00019 0.00109 0.00090 3.13993 D46 3.12967 -0.00002 -0.00012 -0.00068 -0.00080 3.12887 D47 -0.02009 0.00000 -0.00054 0.00042 -0.00012 -0.02021 D48 0.00196 0.00000 0.00032 -0.00028 0.00004 0.00201 D49 3.13538 0.00002 -0.00010 0.00083 0.00073 3.13611 D50 -0.06534 -0.00003 -0.00092 -0.00114 -0.00205 -0.06740 D51 1.87053 -0.00002 -0.00097 -0.00126 -0.00223 1.86830 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002758 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-9.411210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803722 -0.510802 -0.069282 2 6 0 -3.665237 1.980766 0.092013 3 6 0 -2.250296 0.431149 -1.088233 4 1 0 -1.518717 0.058577 -1.795726 5 6 0 -2.680415 1.701411 -1.015289 6 1 0 -2.361328 2.513065 -1.652052 7 1 0 -3.994693 3.035797 0.169878 8 1 0 -2.418041 -1.541015 -0.170495 9 6 0 -4.806586 0.966914 -0.011574 10 6 0 -4.307428 -0.432060 -0.013828 11 6 0 -6.084423 1.335822 -0.098758 12 1 0 -6.904717 0.635975 -0.182923 13 1 0 -6.408156 2.367624 -0.092187 14 6 0 -5.082031 -1.518967 0.042760 15 1 0 -6.160795 -1.479143 0.094440 16 1 0 -4.698951 -2.528496 0.035050 17 8 0 -3.023542 1.737620 1.365088 18 16 0 -2.280256 0.226372 1.579512 19 8 0 -0.828400 0.334450 1.546662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641238 0.000000 3 C 1.493926 2.407562 0.000000 4 H 2.226216 3.444695 1.083773 0.000000 5 C 2.409153 1.507990 1.343089 2.158130 0.000000 6 H 3.441605 2.241715 2.159767 2.599066 1.079846 7 H 3.748863 1.108013 3.377862 4.342567 2.216423 8 H 1.104687 3.745311 2.181700 2.451297 3.360929 9 C 2.489666 1.530132 2.825041 3.849462 2.463236 10 C 1.506787 2.499069 2.476140 3.345564 2.863877 11 C 3.764823 2.510938 4.061776 5.035547 3.544144 12 H 4.259832 3.518278 4.746070 5.651860 4.435393 13 H 4.612787 2.776182 4.693596 5.669246 3.897693 14 C 2.493921 3.775958 3.619506 4.308814 4.154282 15 H 3.497774 4.266003 4.509982 5.242728 4.843600 16 H 2.770175 4.626582 4.002147 4.489831 4.803104 17 O 2.676031 1.446241 2.885058 3.882580 2.405253 18 S 1.880417 2.684907 2.675761 3.464150 3.011455 19 O 2.688424 3.588036 2.995632 3.424062 3.444145 6 7 8 9 10 6 H 0.000000 7 H 2.502111 0.000000 8 H 4.316688 4.852720 0.000000 9 C 3.325814 2.229881 3.467003 0.000000 10 C 3.891638 3.486773 2.196386 1.485359 0.000000 11 C 4.202388 2.707222 4.660869 1.332878 2.508054 12 H 5.130711 3.788384 4.986953 2.130971 2.813397 13 H 4.339487 2.517923 5.586109 2.129205 3.501061 14 C 5.150912 4.684478 2.672603 2.501684 1.335881 15 H 5.781341 5.008230 3.752629 2.797912 2.131448 16 H 5.807593 5.610304 2.493977 3.497377 2.133242 17 O 3.184804 2.014181 3.670708 2.380847 2.873549 18 S 3.959614 3.580395 2.491017 3.076085 2.661145 19 O 4.162691 4.383858 2.998825 4.319035 3.889254 11 12 13 14 15 11 C 0.000000 12 H 1.081550 0.000000 13 H 1.081416 1.803722 0.000000 14 C 3.028966 2.831411 4.108820 0.000000 15 H 2.822620 2.259219 3.859226 1.080735 0.000000 16 H 4.107358 3.863520 5.187442 1.079796 1.800460 17 O 3.416619 4.321282 3.738471 4.073240 4.669525 18 S 4.303390 4.965843 4.941568 3.641121 4.491414 19 O 5.597850 6.324872 6.160624 4.877525 5.816571 16 17 18 19 16 H 0.000000 17 O 4.772394 0.000000 18 S 3.978034 1.697740 0.000000 19 O 5.046047 2.611609 1.456243 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 0.335033 0.957261 0.716351 2 6 0 -0.402813 -1.457010 -0.060190 3 6 0 0.540189 -0.133594 1.716231 4 1 0 1.000825 0.113051 2.665728 5 6 0 0.169639 -1.366034 1.331950 6 1 0 0.274812 -2.267576 1.916952 7 1 0 -0.678707 -2.479265 -0.386642 8 1 0 0.656880 1.949771 1.079216 9 6 0 -1.527021 -0.426754 -0.186808 10 6 0 -1.069663 0.940282 0.171422 11 6 0 -2.760898 -0.758445 -0.566402 12 1 0 -3.571707 -0.047843 -0.652342 13 1 0 -3.054592 -1.767602 -0.820974 14 6 0 -1.795844 2.051620 0.022534 15 1 0 -2.799915 2.057557 -0.377210 16 1 0 -1.446111 3.036461 0.294071 17 8 0 0.612413 -1.065929 -1.013072 18 16 0 1.369537 0.433061 -0.763846 19 8 0 2.734361 0.269993 -0.282902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652705 0.9802187 0.8636581 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 351.2226503437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 -0.000185 -0.000077 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) = -0.340874958699E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9990 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 -0.000046133 -0.000058492 -0.000115849 2 6 -0.000052215 0.000006863 -0.000137409 3 6 0.000002568 -0.000069197 0.000002103 4 1 0.000015107 -0.000021531 -0.000009820 5 6 -0.000029787 0.000063279 0.000086308 6 1 -0.000011261 0.000030417 -0.000028924 7 1 0.000022617 0.000015304 0.000000118 8 1 -0.000001371 0.000003995 0.000025634 9 6 0.000047285 -0.000004952 0.000005955 10 6 0.000016170 0.000026844 0.000004278 11 6 0.000014878 0.000010577 -0.000000170 12 1 -0.000016137 -0.000002982 0.000019609 13 1 -0.000008417 0.000000500 -0.000000295 14 6 0.000035227 0.000012026 0.000003975 15 1 -0.000012472 -0.000009785 -0.000013085 16 1 -0.000011754 -0.000003687 -0.000006856 17 8 0.000092705 -0.000223978 0.000098651 18 16 -0.000051685 0.000206016 0.000078503 19 8 -0.000005323 0.000018785 -0.000012727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223978 RMS 0.000057515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186130 RMS 0.000027239 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.23D-06 DEPred=-9.41D-07 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-03 DXNew= 3.8149D+00 2.4474D-02 Trust test= 1.31D+00 RLast= 8.16D-03 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00293 0.00951 0.01019 0.01201 0.01453 Eigenvalues --- 0.01917 0.02313 0.02645 0.02683 0.02718 Eigenvalues --- 0.03124 0.04636 0.04940 0.06757 0.07327 Eigenvalues --- 0.07904 0.09100 0.10745 0.12431 0.12660 Eigenvalues --- 0.14440 0.14694 0.15898 0.15995 0.15999 Eigenvalues --- 0.16000 0.16081 0.17975 0.20682 0.23681 Eigenvalues --- 0.24972 0.25042 0.27624 0.28389 0.28925 Eigenvalues --- 0.29591 0.30299 0.30809 0.31444 0.31589 Eigenvalues --- 0.31955 0.36414 0.37224 0.37230 0.37233 Eigenvalues --- 0.37850 0.47583 0.52485 0.53910 0.60467 Eigenvalues --- 0.69498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.61933833D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29624 -0.21241 -0.13451 0.00538 0.04531 Iteration 1 RMS(Cart)= 0.00136163 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 -0.00001 0.00009 -0.00019 -0.00010 2.82301 R2 2.08756 -0.00001 -0.00005 -0.00004 -0.00009 2.08746 R3 2.84742 -0.00003 0.00004 -0.00011 -0.00007 2.84734 R4 3.55347 0.00010 0.00016 0.00016 0.00032 3.55379 R5 2.84969 -0.00005 -0.00001 -0.00019 -0.00019 2.84949 R6 2.09384 0.00001 0.00003 -0.00003 -0.00001 2.09384 R7 2.89153 -0.00003 -0.00007 -0.00013 -0.00020 2.89133 R8 2.73300 0.00009 0.00032 0.00016 0.00047 2.73347 R9 2.04803 0.00002 0.00004 0.00001 0.00005 2.04809 R10 2.53807 0.00008 0.00017 -0.00004 0.00013 2.53820 R11 2.04061 0.00004 -0.00008 0.00011 0.00003 2.04064 R12 2.80692 -0.00001 0.00002 -0.00003 -0.00001 2.80692 R13 2.51877 0.00001 0.00002 0.00002 0.00004 2.51881 R14 2.52445 -0.00001 0.00004 -0.00004 0.00000 2.52445 R15 2.04383 0.00001 0.00002 0.00003 0.00005 2.04388 R16 2.04358 0.00000 0.00000 0.00001 0.00000 2.04358 R17 2.04229 0.00001 0.00001 0.00003 0.00004 2.04233 R18 2.04052 0.00000 -0.00001 -0.00001 -0.00001 2.04050 R19 3.20826 -0.00019 -0.00016 -0.00041 -0.00057 3.20769 R20 2.75190 0.00000 0.00011 -0.00008 0.00002 2.75192 A1 1.97816 0.00000 0.00011 0.00010 0.00020 1.97836 A2 1.94104 0.00001 0.00006 -0.00011 -0.00005 1.94099 A3 1.82115 0.00000 -0.00022 -0.00011 -0.00034 1.82081 A4 1.98289 0.00001 -0.00023 0.00001 -0.00022 1.98267 A5 1.92703 0.00001 0.00026 -0.00010 0.00016 1.92718 A6 1.79779 -0.00002 0.00003 0.00021 0.00024 1.79804 A7 2.00664 -0.00002 -0.00001 -0.00002 -0.00003 2.00661 A8 1.89091 0.00002 0.00041 0.00014 0.00055 1.89146 A9 1.90229 0.00000 -0.00005 0.00003 -0.00002 1.90228 A10 1.99750 0.00001 0.00006 0.00020 0.00026 1.99776 A11 1.80303 0.00001 -0.00008 -0.00007 -0.00015 1.80288 A12 1.85371 -0.00003 -0.00041 -0.00033 -0.00074 1.85297 A13 2.06981 -0.00001 -0.00035 0.00004 -0.00031 2.06951 A14 2.02712 -0.00001 0.00003 -0.00004 -0.00002 2.02710 A15 2.18556 0.00002 0.00035 -0.00002 0.00034 2.18589 A16 2.00891 -0.00001 -0.00004 0.00010 0.00005 2.00896 A17 2.07914 -0.00001 -0.00018 -0.00001 -0.00019 2.07895 A18 2.19472 0.00002 0.00024 -0.00009 0.00015 2.19487 A19 1.95357 0.00000 -0.00002 0.00000 -0.00002 1.95355 A20 2.13667 -0.00001 -0.00004 -0.00002 -0.00006 2.13661 A21 2.19291 0.00001 0.00006 0.00002 0.00008 2.19299 A22 1.96561 0.00000 0.00012 0.00005 0.00018 1.96579 A23 2.13850 -0.00001 -0.00008 -0.00007 -0.00015 2.13836 A24 2.17899 0.00001 -0.00004 0.00002 -0.00002 2.17897 A25 2.15690 0.00001 0.00002 0.00003 0.00005 2.15695 A26 2.15397 0.00001 0.00009 0.00002 0.00010 2.15408 A27 1.97231 -0.00001 -0.00011 -0.00004 -0.00015 1.97216 A28 2.15416 0.00001 0.00002 0.00002 0.00004 2.15420 A29 2.15876 0.00001 0.00011 0.00003 0.00015 2.15891 A30 1.97025 -0.00001 -0.00013 -0.00006 -0.00020 1.97005 A31 2.04327 0.00003 0.00004 0.00009 0.00013 2.04339 A32 1.68741 0.00000 0.00002 -0.00001 0.00000 1.68741 A33 1.86174 0.00000 0.00003 -0.00010 -0.00007 1.86167 A34 1.94720 -0.00001 -0.00006 -0.00006 -0.00011 1.94709 D1 -0.03590 0.00001 0.00032 -0.00036 -0.00004 -0.03594 D2 -3.13961 0.00001 -0.00048 0.00014 -0.00034 -3.13995 D3 -2.29524 -0.00001 0.00050 -0.00036 0.00013 -2.29511 D4 0.88424 0.00000 -0.00031 0.00014 -0.00017 0.88407 D5 2.06125 0.00001 0.00055 -0.00050 0.00005 2.06130 D6 -1.04246 0.00002 -0.00025 0.00000 -0.00025 -1.04271 D7 -0.78700 -0.00001 -0.00027 -0.00045 -0.00073 -0.78772 D8 2.36769 0.00000 -0.00028 -0.00101 -0.00128 2.36640 D9 -3.04383 -0.00002 -0.00028 -0.00050 -0.00077 -3.04461 D10 0.11085 -0.00002 -0.00028 -0.00105 -0.00133 0.10952 D11 1.15464 -0.00002 -0.00049 -0.00052 -0.00101 1.15363 D12 -1.97386 -0.00001 -0.00049 -0.00107 -0.00157 -1.97543 D13 1.00722 0.00000 0.00021 0.00032 0.00053 1.00775 D14 -0.99856 0.00001 0.00026 0.00041 0.00067 -0.99789 D15 3.13837 0.00001 0.00035 0.00031 0.00065 3.13902 D16 1.13258 0.00002 0.00039 0.00040 0.00079 1.13337 D17 -1.02183 0.00000 0.00022 0.00040 0.00062 -1.02121 D18 -3.02762 0.00002 0.00027 0.00049 0.00076 -3.02686 D19 3.11007 -0.00001 -0.00028 -0.00019 -0.00047 3.10960 D20 -0.00232 -0.00002 -0.00088 -0.00007 -0.00095 -0.00328 D21 -0.91381 0.00001 0.00015 0.00019 0.00034 -0.91347 D22 2.25699 0.00001 -0.00046 0.00031 -0.00015 2.25684 D23 1.09611 -0.00001 -0.00015 -0.00011 -0.00025 1.09585 D24 -2.01629 -0.00002 -0.00075 0.00001 -0.00074 -2.01702 D25 0.94943 0.00000 -0.00067 -0.00053 -0.00120 0.94822 D26 -2.18327 -0.00001 -0.00100 -0.00113 -0.00214 -2.18541 D27 -3.06937 0.00001 -0.00029 -0.00027 -0.00056 -3.06993 D28 0.08112 0.00000 -0.00062 -0.00088 -0.00149 0.07962 D29 -1.09200 0.00000 -0.00060 -0.00047 -0.00107 -1.09307 D30 2.05848 -0.00001 -0.00093 -0.00107 -0.00200 2.05648 D31 -0.92579 0.00000 0.00013 0.00049 0.00062 -0.92517 D32 -3.06727 0.00001 0.00021 0.00054 0.00074 -3.06652 D33 1.10801 0.00001 0.00036 0.00049 0.00086 1.10887 D34 -0.00169 0.00000 0.00020 -0.00008 0.00012 -0.00157 D35 3.10848 0.00000 0.00084 -0.00021 0.00063 3.10911 D36 -3.10256 0.00000 -0.00064 0.00045 -0.00019 -3.10274 D37 0.00761 0.00001 0.00000 0.00033 0.00033 0.00794 D38 -0.11168 0.00001 0.00074 0.00061 0.00135 -0.11033 D39 3.01646 0.00001 0.00075 0.00118 0.00192 3.01839 D40 3.02068 0.00002 0.00109 0.00124 0.00232 3.02300 D41 -0.13437 0.00002 0.00109 0.00180 0.00289 -0.13147 D42 3.13023 0.00002 0.00043 0.00085 0.00128 3.13151 D43 -0.01182 0.00000 0.00041 0.00033 0.00073 -0.01108 D44 -0.00121 0.00001 0.00005 0.00017 0.00021 -0.00100 D45 3.13993 -0.00001 0.00003 -0.00036 -0.00033 3.13960 D46 3.12887 0.00001 -0.00001 0.00077 0.00076 3.12964 D47 -0.02021 -0.00001 0.00007 0.00000 0.00007 -0.02013 D48 0.00201 0.00001 -0.00002 0.00015 0.00014 0.00214 D49 3.13611 0.00000 0.00007 -0.00062 -0.00056 3.13555 D50 -0.06740 -0.00001 -0.00022 -0.00049 -0.00070 -0.06810 D51 1.86830 -0.00001 -0.00019 -0.00062 -0.00081 1.86749 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006846 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-3.194984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803678 -0.510892 -0.068698 2 6 0 -3.665292 1.980806 0.090922 3 6 0 -2.249711 0.430554 -1.087744 4 1 0 -1.517898 0.057290 -1.794673 5 6 0 -2.679977 1.700888 -1.015661 6 1 0 -2.361067 2.512255 -1.652908 7 1 0 -3.994449 3.035962 0.168303 8 1 0 -2.418283 -1.541228 -0.169205 9 6 0 -4.806596 0.966963 -0.011695 10 6 0 -4.307367 -0.431981 -0.014081 11 6 0 -6.084583 1.335869 -0.096987 12 1 0 -6.905096 0.636022 -0.179300 13 1 0 -6.408407 2.367642 -0.090095 14 6 0 -5.082001 -1.518937 0.041117 15 1 0 -6.160851 -1.479216 0.091501 16 1 0 -4.699064 -2.528507 0.032850 17 8 0 -3.024193 1.738018 1.364651 18 16 0 -2.280518 0.227417 1.579879 19 8 0 -0.828701 0.336132 1.546879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641291 0.000000 3 C 1.493872 2.407573 0.000000 4 H 2.225994 3.444805 1.083801 0.000000 5 C 2.409151 1.507888 1.343158 2.158402 0.000000 6 H 3.441662 2.241513 2.159928 2.599593 1.079862 7 H 3.748903 1.108010 3.377857 4.342702 2.216310 8 H 1.104638 3.745321 2.181755 2.451143 3.360996 9 C 2.489776 1.530027 2.825470 3.849942 2.463555 10 C 1.506748 2.498965 2.476018 3.345299 2.863685 11 C 3.765058 2.510821 4.062935 5.037014 3.545214 12 H 4.260197 3.518209 4.747641 5.653871 4.436786 13 H 4.613077 2.776164 4.694929 5.671012 3.899028 14 C 2.493786 3.775943 3.618938 4.307835 4.153766 15 H 3.497703 4.266095 4.509419 5.241709 4.843073 16 H 2.770122 4.626658 4.001388 4.488430 4.802486 17 O 2.675950 1.446492 2.885052 3.882666 2.405358 18 S 1.880585 2.684952 2.675523 3.463831 3.011231 19 O 2.688508 3.587620 2.994899 3.423261 3.443312 6 7 8 9 10 6 H 0.000000 7 H 2.501802 0.000000 8 H 4.316871 4.852719 0.000000 9 C 3.325976 2.229964 3.466970 0.000000 10 C 3.891318 3.486806 2.196163 1.485356 0.000000 11 C 4.203491 2.707278 4.660973 1.332898 2.508120 12 H 5.132247 3.788457 4.987186 2.131036 2.813561 13 H 4.340996 2.518058 5.586288 2.129282 3.501148 14 C 5.150117 4.684661 2.672102 2.501667 1.335881 15 H 5.780411 5.008596 3.752150 2.797936 2.131491 16 H 5.806659 5.610539 2.493494 3.497408 2.133319 17 O 3.185096 2.014275 3.670599 2.380297 2.873383 18 S 3.959530 3.580228 2.491261 3.075892 2.661509 19 O 4.162006 4.383094 2.999366 4.318652 3.889436 11 12 13 14 15 11 C 0.000000 12 H 1.081574 0.000000 13 H 1.081417 1.803653 0.000000 14 C 3.028888 2.831273 4.108778 0.000000 15 H 2.822419 2.258643 3.859090 1.080756 0.000000 16 H 4.107302 3.863397 5.187412 1.079788 1.800354 17 O 3.415274 4.319674 3.737059 4.073582 4.670131 18 S 4.302495 4.964715 4.940530 3.642231 4.492756 19 O 5.596970 6.323939 6.159532 4.878439 5.817684 16 17 18 19 16 H 0.000000 17 O 4.773063 0.000000 18 S 3.979672 1.697437 0.000000 19 O 5.047589 2.611260 1.456256 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 0.334830 0.958662 0.714856 2 6 0 -0.402359 -1.457198 -0.057536 3 6 0 0.541115 -0.130538 1.716227 4 1 0 1.002060 0.118132 2.665077 5 6 0 0.170808 -1.363777 1.334037 6 1 0 0.276181 -2.264407 1.920437 7 1 0 -0.677579 -2.480154 -0.382346 8 1 0 0.656105 1.951965 1.075904 9 6 0 -1.526786 -0.427577 -0.186096 10 6 0 -1.070136 0.940044 0.170786 11 6 0 -2.760032 -0.760091 -0.567090 12 1 0 -3.570848 -0.049771 -0.655553 13 1 0 -3.053166 -1.769607 -0.820890 14 6 0 -1.797415 2.050683 0.022043 15 1 0 -2.802011 2.055569 -0.376452 16 1 0 -1.448526 3.035978 0.292988 17 8 0 0.612251 -1.066825 -1.011745 18 16 0 1.369197 0.432302 -0.764885 19 8 0 2.734059 0.269851 -0.283800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652459 0.9801643 0.8637804 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 351.2261791840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000599 -0.000082 -0.000200 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340878995988E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9990 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 -0.000040614 -0.000022478 -0.000049554 2 6 0.000006154 0.000014935 -0.000018099 3 6 -0.000026367 -0.000016313 -0.000036848 4 1 0.000013675 0.000022753 -0.000008780 5 6 -0.000020079 -0.000019903 0.000032710 6 1 0.000016202 0.000013586 -0.000021447 7 1 0.000009831 0.000008072 -0.000005394 8 1 0.000028663 -0.000004593 0.000029689 9 6 -0.000003703 -0.000007688 0.000004390 10 6 -0.000014224 0.000012281 -0.000014066 11 6 0.000008792 -0.000010706 0.000022291 12 1 -0.000000235 -0.000001701 -0.000001686 13 1 0.000004791 0.000001888 -0.000008892 14 6 -0.000002630 0.000004041 -0.000032668 15 1 -0.000003184 -0.000001127 0.000005983 16 1 0.000003248 -0.000000164 0.000011176 17 8 0.000056507 -0.000132705 0.000038080 18 16 -0.000033832 0.000139108 0.000060969 19 8 -0.000002997 0.000000716 -0.000007853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139108 RMS 0.000033046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118197 RMS 0.000016741 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -4.04D-07 DEPred=-3.19D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.41D-03 DXMaxT set to 2.27D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00264 0.00949 0.00989 0.01082 0.01429 Eigenvalues --- 0.01789 0.02346 0.02632 0.02683 0.02737 Eigenvalues --- 0.03250 0.04691 0.04967 0.06866 0.07841 Eigenvalues --- 0.08140 0.09092 0.10883 0.12413 0.12669 Eigenvalues --- 0.14594 0.14953 0.15886 0.15999 0.16000 Eigenvalues --- 0.16007 0.16471 0.17929 0.20685 0.23478 Eigenvalues --- 0.24937 0.25043 0.27656 0.28377 0.28769 Eigenvalues --- 0.29546 0.30408 0.30883 0.31433 0.31596 Eigenvalues --- 0.31942 0.36613 0.37210 0.37230 0.37233 Eigenvalues --- 0.38120 0.46083 0.48548 0.53928 0.60370 Eigenvalues --- 0.72099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.83841390D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25220 -0.18629 -0.11904 0.03102 0.02210 Iteration 1 RMS(Cart)= 0.00081951 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82301 0.00002 -0.00003 0.00008 0.00005 2.82306 R2 2.08746 0.00001 -0.00002 0.00004 0.00002 2.08748 R3 2.84734 0.00000 -0.00001 0.00003 0.00003 2.84737 R4 3.55379 0.00007 0.00008 0.00010 0.00018 3.55397 R5 2.84949 -0.00001 -0.00004 -0.00003 -0.00007 2.84942 R6 2.09384 0.00000 0.00001 0.00000 0.00001 2.09384 R7 2.89133 0.00000 -0.00006 0.00003 -0.00002 2.89131 R8 2.73347 0.00004 0.00013 0.00012 0.00025 2.73373 R9 2.04809 0.00001 0.00003 0.00001 0.00004 2.04813 R10 2.53820 -0.00002 0.00004 0.00002 0.00005 2.53825 R11 2.04064 0.00003 0.00002 0.00006 0.00008 2.04072 R12 2.80692 -0.00002 0.00002 -0.00002 0.00000 2.80691 R13 2.51881 -0.00002 0.00003 -0.00005 -0.00002 2.51879 R14 2.52445 0.00000 0.00001 -0.00001 0.00000 2.52445 R15 2.04388 0.00000 0.00002 0.00000 0.00002 2.04389 R16 2.04358 0.00000 0.00001 -0.00001 0.00000 2.04358 R17 2.04233 0.00000 0.00002 0.00000 0.00002 2.04235 R18 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R19 3.20769 -0.00012 -0.00011 -0.00034 -0.00045 3.20724 R20 2.75192 0.00000 -0.00003 0.00009 0.00007 2.75199 A1 1.97836 0.00000 0.00005 0.00009 0.00014 1.97850 A2 1.94099 0.00000 -0.00007 -0.00015 -0.00022 1.94077 A3 1.82081 0.00000 -0.00002 0.00000 -0.00003 1.82078 A4 1.98267 0.00001 -0.00002 0.00009 0.00006 1.98273 A5 1.92718 -0.00001 0.00000 -0.00022 -0.00022 1.92696 A6 1.79804 0.00000 0.00007 0.00020 0.00026 1.79830 A7 2.00661 -0.00001 -0.00003 -0.00004 -0.00008 2.00653 A8 1.89146 0.00000 0.00025 0.00001 0.00026 1.89172 A9 1.90228 0.00001 -0.00003 0.00007 0.00004 1.90232 A10 1.99776 0.00001 0.00010 0.00006 0.00016 1.99792 A11 1.80288 0.00000 -0.00007 0.00004 -0.00003 1.80285 A12 1.85297 -0.00001 -0.00026 -0.00014 -0.00040 1.85257 A13 2.06951 0.00003 -0.00011 0.00020 0.00009 2.06960 A14 2.02710 -0.00001 -0.00001 -0.00008 -0.00009 2.02702 A15 2.18589 -0.00002 0.00013 -0.00013 0.00000 2.18589 A16 2.00896 0.00000 0.00003 0.00005 0.00008 2.00904 A17 2.07895 0.00001 -0.00008 0.00007 -0.00001 2.07894 A18 2.19487 -0.00001 0.00006 -0.00012 -0.00006 2.19481 A19 1.95355 0.00000 0.00002 0.00001 0.00004 1.95359 A20 2.13661 0.00000 -0.00004 0.00001 -0.00003 2.13658 A21 2.19299 0.00000 0.00002 -0.00003 -0.00001 2.19298 A22 1.96579 -0.00001 0.00005 -0.00001 0.00004 1.96583 A23 2.13836 0.00000 -0.00005 0.00002 -0.00004 2.13832 A24 2.17897 0.00000 0.00001 -0.00001 0.00000 2.17897 A25 2.15695 0.00000 0.00002 -0.00001 0.00002 2.15696 A26 2.15408 -0.00001 0.00004 -0.00004 0.00000 2.15408 A27 1.97216 0.00000 -0.00006 0.00004 -0.00002 1.97215 A28 2.15420 0.00000 0.00003 0.00001 0.00003 2.15423 A29 2.15891 0.00000 0.00005 -0.00003 0.00002 2.15893 A30 1.97005 0.00000 -0.00008 0.00003 -0.00005 1.97000 A31 2.04339 0.00002 -0.00001 0.00006 0.00005 2.04344 A32 1.68741 0.00000 0.00004 0.00001 0.00005 1.68746 A33 1.86167 -0.00001 0.00000 -0.00009 -0.00009 1.86158 A34 1.94709 0.00000 -0.00010 0.00004 -0.00006 1.94702 D1 -0.03594 0.00001 0.00006 0.00018 0.00024 -0.03570 D2 -3.13995 0.00003 -0.00008 0.00039 0.00030 -3.13965 D3 -2.29511 0.00000 0.00011 0.00012 0.00023 -2.29488 D4 0.88407 0.00001 -0.00003 0.00033 0.00029 0.88436 D5 2.06130 0.00000 0.00007 -0.00004 0.00003 2.06133 D6 -1.04271 0.00002 -0.00007 0.00016 0.00009 -1.04262 D7 -0.78772 -0.00001 -0.00056 -0.00035 -0.00090 -0.78862 D8 2.36640 -0.00001 -0.00072 -0.00035 -0.00107 2.36533 D9 -3.04461 -0.00002 -0.00055 -0.00041 -0.00096 -3.04556 D10 0.10952 -0.00001 -0.00072 -0.00041 -0.00113 0.10839 D11 1.15363 -0.00001 -0.00058 -0.00031 -0.00089 1.15275 D12 -1.97543 -0.00001 -0.00075 -0.00031 -0.00106 -1.97648 D13 1.00775 -0.00001 -0.00006 0.00021 0.00015 1.00790 D14 -0.99789 0.00000 0.00003 0.00019 0.00022 -0.99768 D15 3.13902 -0.00001 -0.00002 0.00020 0.00018 3.13921 D16 1.13337 0.00000 0.00007 0.00018 0.00025 1.13363 D17 -1.02121 0.00000 -0.00001 0.00030 0.00030 -1.02091 D18 -3.02686 0.00001 0.00008 0.00029 0.00037 -3.02649 D19 3.10960 -0.00001 -0.00020 0.00008 -0.00013 3.10948 D20 -0.00328 0.00000 -0.00044 0.00008 -0.00035 -0.00363 D21 -0.91347 -0.00001 0.00012 0.00014 0.00025 -0.91321 D22 2.25684 0.00000 -0.00012 0.00014 0.00002 2.25686 D23 1.09585 -0.00001 -0.00007 0.00001 -0.00006 1.09579 D24 -2.01702 0.00000 -0.00030 0.00001 -0.00029 -2.01732 D25 0.94822 0.00001 -0.00070 -0.00016 -0.00087 0.94736 D26 -2.18541 0.00000 -0.00100 -0.00017 -0.00117 -2.18658 D27 -3.06993 0.00000 -0.00046 -0.00016 -0.00062 -3.07055 D28 0.07962 0.00000 -0.00076 -0.00017 -0.00093 0.07870 D29 -1.09307 0.00000 -0.00066 -0.00017 -0.00083 -1.09390 D30 2.05648 0.00000 -0.00096 -0.00018 -0.00114 2.05535 D31 -0.92517 0.00000 -0.00009 0.00035 0.00026 -0.92491 D32 -3.06652 0.00001 0.00001 0.00035 0.00036 -3.06617 D33 1.10887 0.00000 0.00005 0.00032 0.00037 1.10924 D34 -0.00157 0.00000 0.00014 -0.00023 -0.00009 -0.00166 D35 3.10911 -0.00001 0.00039 -0.00023 0.00016 3.10927 D36 -3.10274 0.00002 -0.00001 -0.00002 -0.00003 -3.10277 D37 0.00794 0.00001 0.00024 -0.00002 0.00022 0.00816 D38 -0.11033 0.00001 0.00088 0.00028 0.00115 -0.10918 D39 3.01839 0.00000 0.00105 0.00028 0.00133 3.01971 D40 3.02300 0.00001 0.00119 0.00028 0.00147 3.02447 D41 -0.13147 0.00000 0.00136 0.00028 0.00164 -0.12983 D42 3.13151 0.00000 0.00038 -0.00006 0.00031 3.13182 D43 -0.01108 0.00001 0.00037 0.00023 0.00060 -0.01049 D44 -0.00100 0.00000 0.00003 -0.00007 -0.00004 -0.00103 D45 3.13960 0.00001 0.00002 0.00022 0.00025 3.13984 D46 3.12964 -0.00001 0.00020 -0.00021 -0.00001 3.12963 D47 -0.02013 0.00001 0.00012 0.00033 0.00045 -0.01969 D48 0.00214 0.00000 0.00001 -0.00021 -0.00020 0.00194 D49 3.13555 0.00001 -0.00007 0.00033 0.00026 3.13581 D50 -0.06810 0.00000 0.00013 -0.00038 -0.00026 -0.06835 D51 1.86749 -0.00001 0.00012 -0.00047 -0.00035 1.86714 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003725 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-1.054876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803658 -0.510922 -0.068250 2 6 0 -3.665283 1.980847 0.090377 3 6 0 -2.249529 0.430148 -1.087593 4 1 0 -1.517604 0.056688 -1.794335 5 6 0 -2.679806 1.700530 -1.015909 6 1 0 -2.360891 2.511671 -1.653510 7 1 0 -3.994251 3.036095 0.167374 8 1 0 -2.418161 -1.541302 -0.168041 9 6 0 -4.806606 0.966978 -0.011595 10 6 0 -4.307383 -0.431967 -0.014333 11 6 0 -6.084661 1.335867 -0.095765 12 1 0 -6.905259 0.636021 -0.177329 13 1 0 -6.408467 2.367645 -0.088876 14 6 0 -5.082059 -1.518945 0.039836 15 1 0 -6.160945 -1.479273 0.089720 16 1 0 -4.699135 -2.528519 0.031559 17 8 0 -3.024444 1.738338 1.364441 18 16 0 -2.280712 0.228106 1.580181 19 8 0 -0.828878 0.337052 1.547103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641301 0.000000 3 C 1.493898 2.407622 0.000000 4 H 2.226091 3.444859 1.083821 0.000000 5 C 2.409131 1.507850 1.343185 2.158442 0.000000 6 H 3.441679 2.241507 2.159954 2.599597 1.079904 7 H 3.748914 1.108015 3.377863 4.342689 2.216226 8 H 1.104649 3.745347 2.181887 2.451409 3.361073 9 C 2.489818 1.530015 2.825704 3.850236 2.463742 10 C 1.506762 2.498985 2.475863 3.345154 2.863512 11 C 3.765152 2.510783 4.063532 5.037801 3.545797 12 H 4.260341 3.518191 4.748347 5.654835 4.437438 13 H 4.613158 2.776113 4.695541 5.671830 3.899660 14 C 2.493773 3.776023 3.618465 4.307220 4.153364 15 H 3.497718 4.266234 4.509006 5.241131 4.842715 16 H 2.770107 4.626736 4.000848 4.487686 4.802055 17 O 2.675915 1.446626 2.885192 3.882832 2.405468 18 S 1.880681 2.684894 2.675596 3.463968 3.011144 19 O 2.688528 3.587382 2.994752 3.423179 3.442969 6 7 8 9 10 6 H 0.000000 7 H 2.501700 0.000000 8 H 4.317000 4.852744 0.000000 9 C 3.326181 2.230066 3.467075 0.000000 10 C 3.891110 3.486907 2.196226 1.485354 0.000000 11 C 4.204229 2.707366 4.661174 1.332888 2.508104 12 H 5.133075 3.788555 4.987471 2.131044 2.813561 13 H 4.341854 2.518121 5.586472 2.129273 3.501134 14 C 5.149567 4.684867 2.672090 2.501666 1.335882 15 H 5.779870 5.008906 3.752162 2.797971 2.131518 16 H 5.806062 5.610725 2.493447 3.497415 2.133333 17 O 3.185338 2.014365 3.670439 2.380036 2.873530 18 S 3.959527 3.580089 2.491180 3.075682 2.661873 19 O 4.161725 4.382701 2.999292 4.318410 3.889662 11 12 13 14 15 11 C 0.000000 12 H 1.081582 0.000000 13 H 1.081417 1.803649 0.000000 14 C 3.028787 2.831095 4.108711 0.000000 15 H 2.822276 2.258271 3.859008 1.080767 0.000000 16 H 4.107235 3.863280 5.187364 1.079787 1.800330 17 O 3.414544 4.318899 3.736278 4.074096 4.670715 18 S 4.301855 4.964038 4.939812 3.643131 4.493643 19 O 5.596419 6.323406 6.158860 4.879153 5.818414 16 17 18 19 16 H 0.000000 17 O 4.773598 0.000000 18 S 3.980702 1.697198 0.000000 19 O 5.048491 2.611030 1.456291 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 0.334662 0.959572 0.713812 2 6 0 -0.401949 -1.457335 -0.055887 3 6 0 0.541374 -0.128481 1.716380 4 1 0 1.002367 0.121279 2.664945 5 6 0 0.171392 -1.362240 1.335461 6 1 0 0.276969 -2.262220 1.922897 7 1 0 -0.676728 -2.480783 -0.379536 8 1 0 0.655888 1.953397 1.073498 9 6 0 -1.526560 -0.428110 -0.185848 10 6 0 -1.070543 0.939897 0.170357 11 6 0 -2.759377 -0.761191 -0.567697 12 1 0 -3.570291 -0.051131 -0.657439 13 1 0 -3.052119 -1.771008 -0.820747 14 6 0 -1.798597 2.050043 0.021725 15 1 0 -2.803379 2.054246 -0.376336 16 1 0 -1.450091 3.035670 0.291951 17 8 0 0.612409 -1.067522 -1.010795 18 16 0 1.369020 0.431768 -0.765541 19 8 0 2.733922 0.269937 -0.284253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651791 0.9801018 0.8638475 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 351.2260554344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000403 -0.000019 -0.000143 Ang= 0.05 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) = -0.340880322070E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9990 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 -0.000031914 -0.000005626 -0.000052979 2 6 0.000027690 0.000007099 0.000030671 3 6 -0.000029063 -0.000001863 -0.000011618 4 1 0.000002492 0.000023994 0.000002126 5 6 -0.000019369 -0.000042346 0.000004836 6 1 0.000015345 0.000001194 -0.000004565 7 1 0.000001967 -0.000002687 -0.000002919 8 1 0.000021654 0.000006419 0.000017096 9 6 0.000009308 -0.000006388 -0.000013653 10 6 0.000002115 0.000000457 0.000003074 11 6 -0.000009978 -0.000005370 -0.000004704 12 1 0.000002628 -0.000000273 0.000001685 13 1 0.000003609 0.000002677 0.000003186 14 6 -0.000008535 0.000003303 0.000002999 15 1 0.000002031 0.000001571 -0.000004759 16 1 0.000005956 0.000000742 -0.000002587 17 8 0.000023067 -0.000061185 -0.000004837 18 16 0.000003855 0.000089283 0.000042205 19 8 -0.000022859 -0.000010999 -0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089283 RMS 0.000021307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064062 RMS 0.000011189 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -1.33D-07 DEPred=-1.05D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.75D-03 DXMaxT set to 2.27D+00 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00250 0.00895 0.00967 0.01066 0.01466 Eigenvalues --- 0.01807 0.02311 0.02645 0.02685 0.02748 Eigenvalues --- 0.03593 0.04477 0.05032 0.06849 0.07674 Eigenvalues --- 0.07899 0.09134 0.10423 0.12437 0.12733 Eigenvalues --- 0.14516 0.14607 0.15903 0.15999 0.16000 Eigenvalues --- 0.16013 0.16073 0.18227 0.20683 0.24097 Eigenvalues --- 0.24911 0.25051 0.27696 0.28103 0.28898 Eigenvalues --- 0.29489 0.30353 0.30999 0.31449 0.31652 Eigenvalues --- 0.31697 0.36560 0.37221 0.37231 0.37238 Eigenvalues --- 0.38063 0.41224 0.48412 0.53947 0.61307 Eigenvalues --- 0.72184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.62015808D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38981 -0.27148 -0.26192 0.12881 0.01479 Iteration 1 RMS(Cart)= 0.00047348 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82306 -0.00001 0.00000 -0.00003 -0.00003 2.82303 R2 2.08748 0.00000 0.00003 -0.00003 0.00000 2.08748 R3 2.84737 -0.00001 -0.00001 -0.00002 -0.00003 2.84734 R4 3.55397 0.00004 0.00002 0.00016 0.00018 3.55416 R5 2.84942 -0.00001 -0.00005 0.00001 -0.00004 2.84938 R6 2.09384 0.00000 0.00001 -0.00002 -0.00001 2.09384 R7 2.89131 0.00000 -0.00001 0.00004 0.00002 2.89133 R8 2.73373 -0.00001 0.00006 -0.00004 0.00002 2.73374 R9 2.04813 -0.00001 0.00002 -0.00003 -0.00001 2.04811 R10 2.53825 -0.00004 0.00002 -0.00004 -0.00002 2.53823 R11 2.04072 0.00001 0.00007 -0.00001 0.00005 2.04078 R12 2.80691 -0.00001 -0.00002 0.00003 0.00001 2.80692 R13 2.51879 0.00000 -0.00002 0.00004 0.00002 2.51881 R14 2.52445 0.00000 -0.00002 0.00002 0.00001 2.52446 R15 2.04389 0.00000 0.00001 -0.00001 0.00000 2.04390 R16 2.04358 0.00000 0.00000 0.00001 0.00001 2.04359 R17 2.04235 0.00000 0.00001 -0.00001 0.00000 2.04235 R18 2.04050 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20724 -0.00006 -0.00013 -0.00015 -0.00029 3.20695 R20 2.75199 -0.00002 0.00002 -0.00007 -0.00005 2.75194 A1 1.97850 0.00000 0.00003 0.00005 0.00009 1.97859 A2 1.94077 0.00000 -0.00017 0.00002 -0.00015 1.94062 A3 1.82078 0.00000 0.00013 -0.00010 0.00003 1.82081 A4 1.98273 0.00001 0.00013 0.00006 0.00019 1.98292 A5 1.92696 -0.00001 -0.00021 -0.00011 -0.00032 1.92664 A6 1.79830 0.00000 0.00010 0.00006 0.00015 1.79845 A7 2.00653 0.00000 -0.00007 0.00004 -0.00003 2.00651 A8 1.89172 -0.00001 0.00006 -0.00008 -0.00002 1.89169 A9 1.90232 0.00000 0.00001 0.00007 0.00008 1.90240 A10 1.99792 0.00000 0.00008 -0.00001 0.00007 1.99800 A11 1.80285 0.00000 0.00000 -0.00001 -0.00001 1.80284 A12 1.85257 0.00001 -0.00009 -0.00001 -0.00010 1.85247 A13 2.06960 0.00002 0.00011 0.00006 0.00017 2.06977 A14 2.02702 0.00000 -0.00005 -0.00001 -0.00006 2.02696 A15 2.18589 -0.00002 -0.00006 -0.00006 -0.00012 2.18577 A16 2.00904 0.00001 0.00005 0.00002 0.00006 2.00910 A17 2.07894 0.00001 0.00002 0.00002 0.00004 2.07898 A18 2.19481 -0.00002 -0.00006 -0.00004 -0.00011 2.19471 A19 1.95359 0.00000 0.00005 -0.00002 0.00003 1.95362 A20 2.13658 0.00000 -0.00002 0.00001 -0.00001 2.13657 A21 2.19298 0.00000 -0.00003 0.00002 -0.00001 2.19297 A22 1.96583 -0.00001 -0.00001 0.00000 -0.00001 1.96581 A23 2.13832 0.00000 0.00000 0.00000 0.00000 2.13832 A24 2.17897 0.00000 0.00002 0.00000 0.00002 2.17899 A25 2.15696 0.00000 0.00001 0.00001 0.00001 2.15698 A26 2.15408 0.00000 -0.00002 -0.00001 -0.00003 2.15405 A27 1.97215 0.00000 0.00001 0.00000 0.00001 1.97216 A28 2.15423 0.00000 0.00002 0.00001 0.00003 2.15426 A29 2.15893 -0.00001 -0.00001 -0.00002 -0.00004 2.15890 A30 1.97000 0.00001 0.00000 0.00001 0.00001 1.97001 A31 2.04344 0.00001 -0.00002 0.00006 0.00004 2.04348 A32 1.68746 -0.00001 0.00005 -0.00003 0.00002 1.68748 A33 1.86158 -0.00001 -0.00002 -0.00011 -0.00013 1.86144 A34 1.94702 0.00000 -0.00007 0.00010 0.00004 1.94706 D1 -0.03570 0.00001 0.00017 0.00006 0.00024 -0.03547 D2 -3.13965 0.00002 0.00032 0.00010 0.00043 -3.13922 D3 -2.29488 0.00000 0.00012 -0.00008 0.00004 -2.29485 D4 0.88436 0.00001 0.00027 -0.00005 0.00023 0.88459 D5 2.06133 0.00000 0.00001 -0.00011 -0.00009 2.06123 D6 -1.04262 0.00001 0.00017 -0.00007 0.00010 -1.04252 D7 -0.78862 -0.00001 -0.00056 0.00008 -0.00047 -0.78910 D8 2.36533 -0.00001 -0.00080 0.00003 -0.00077 2.36456 D9 -3.04556 -0.00001 -0.00056 -0.00006 -0.00062 -3.04618 D10 0.10839 -0.00001 -0.00080 -0.00012 -0.00092 0.10748 D11 1.15275 -0.00001 -0.00043 0.00000 -0.00042 1.15232 D12 -1.97648 -0.00001 -0.00067 -0.00005 -0.00072 -1.97720 D13 1.00790 -0.00001 -0.00016 0.00019 0.00003 1.00793 D14 -0.99768 -0.00001 -0.00010 0.00012 0.00002 -0.99766 D15 3.13921 -0.00001 -0.00016 0.00014 -0.00002 3.13918 D16 1.13363 -0.00001 -0.00010 0.00007 -0.00004 1.13359 D17 -1.02091 0.00000 -0.00006 0.00019 0.00012 -1.02079 D18 -3.02649 0.00000 0.00000 0.00011 0.00011 -3.02638 D19 3.10948 0.00000 0.00002 -0.00005 -0.00004 3.10944 D20 -0.00363 0.00001 -0.00004 0.00008 0.00005 -0.00358 D21 -0.91321 -0.00001 0.00012 -0.00010 0.00002 -0.91319 D22 2.25686 0.00000 0.00007 0.00004 0.00011 2.25697 D23 1.09579 0.00000 0.00005 -0.00012 -0.00007 1.09573 D24 -2.01732 0.00001 0.00000 0.00002 0.00002 -2.01730 D25 0.94736 0.00001 -0.00041 0.00012 -0.00029 0.94706 D26 -2.18658 0.00000 -0.00066 0.00020 -0.00046 -2.18704 D27 -3.07055 0.00000 -0.00039 0.00010 -0.00029 -3.07084 D28 0.07870 0.00000 -0.00064 0.00019 -0.00046 0.07824 D29 -1.09390 0.00000 -0.00041 0.00008 -0.00033 -1.09423 D30 2.05535 0.00000 -0.00066 0.00016 -0.00049 2.05485 D31 -0.92491 0.00001 -0.00012 0.00028 0.00016 -0.92475 D32 -3.06617 0.00000 -0.00004 0.00020 0.00015 -3.06601 D33 1.10924 0.00000 -0.00010 0.00022 0.00012 1.10936 D34 -0.00166 0.00000 -0.00009 0.00007 -0.00002 -0.00168 D35 3.10927 -0.00001 -0.00003 -0.00007 -0.00011 3.10916 D36 -3.10277 0.00001 0.00007 0.00011 0.00018 -3.10259 D37 0.00816 0.00000 0.00013 -0.00003 0.00009 0.00825 D38 -0.10918 0.00000 0.00061 -0.00014 0.00047 -0.10871 D39 3.01971 0.00000 0.00085 -0.00008 0.00077 3.02049 D40 3.02447 0.00000 0.00087 -0.00023 0.00064 3.02511 D41 -0.12983 0.00000 0.00112 -0.00017 0.00095 -0.12888 D42 3.13182 0.00000 0.00031 -0.00009 0.00022 3.13204 D43 -0.01049 0.00000 0.00024 -0.00014 0.00010 -0.01039 D44 -0.00103 0.00000 0.00002 0.00001 0.00003 -0.00100 D45 3.13984 0.00000 -0.00005 -0.00004 -0.00009 3.13975 D46 3.12963 0.00000 0.00020 0.00014 0.00034 3.12997 D47 -0.01969 0.00000 0.00021 -0.00005 0.00016 -0.01953 D48 0.00194 0.00000 -0.00007 0.00007 0.00001 0.00195 D49 3.13581 0.00000 -0.00006 -0.00011 -0.00017 3.13563 D50 -0.06835 0.00000 0.00018 -0.00029 -0.00010 -0.06846 D51 1.86714 -0.00001 0.00016 -0.00039 -0.00023 1.86691 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-4.044101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803676 -0.510928 -0.067942 2 6 0 -3.665244 1.980875 0.090181 3 6 0 -2.249581 0.429866 -1.087537 4 1 0 -1.517576 0.056426 -1.794197 5 6 0 -2.679847 1.700254 -1.016068 6 1 0 -2.360832 2.511239 -1.653866 7 1 0 -3.994115 3.036165 0.166943 8 1 0 -2.417951 -1.541277 -0.167169 9 6 0 -4.806593 0.966987 -0.011505 10 6 0 -4.307397 -0.431972 -0.014331 11 6 0 -6.084688 1.335881 -0.095202 12 1 0 -6.905335 0.636041 -0.176359 13 1 0 -6.408467 2.367671 -0.088180 14 6 0 -5.082103 -1.518965 0.039190 15 1 0 -6.161015 -1.479331 0.088542 16 1 0 -4.699147 -2.528529 0.030702 17 8 0 -3.024481 1.738586 1.364336 18 16 0 -2.280745 0.228572 1.580394 19 8 0 -0.828939 0.337497 1.547122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641284 0.000000 3 C 1.493884 2.407644 0.000000 4 H 2.226184 3.444831 1.083816 0.000000 5 C 2.409067 1.507827 1.343176 2.158362 0.000000 6 H 3.441622 2.241534 2.159912 2.599400 1.079932 7 H 3.748891 1.108010 3.377856 4.342598 2.216184 8 H 1.104649 3.745334 2.181933 2.451642 3.361063 9 C 2.489798 1.530028 2.825713 3.850291 2.463712 10 C 1.506747 2.499023 2.475711 3.345079 2.863352 11 C 3.765168 2.510795 4.063698 5.038065 3.545942 12 H 4.260387 3.518211 4.748557 5.655200 4.437613 13 H 4.613161 2.776093 4.695757 5.672138 3.899875 14 C 2.493762 3.776105 3.618099 4.306857 4.153044 15 H 3.497717 4.266369 4.508605 5.240685 4.842361 16 H 2.770065 4.626793 4.000367 4.487164 4.801657 17 O 2.675909 1.446634 2.885290 3.882879 2.405528 18 S 1.880779 2.684798 2.675695 3.464090 3.011104 19 O 2.688465 3.587199 2.994692 3.423103 3.442806 6 7 8 9 10 6 H 0.000000 7 H 2.501700 0.000000 8 H 4.316992 4.852721 0.000000 9 C 3.326230 2.230126 3.467165 0.000000 10 C 3.890975 3.486974 2.196343 1.485359 0.000000 11 C 4.204522 2.707432 4.661349 1.332897 2.508108 12 H 5.133410 3.788622 4.987726 2.131060 2.813572 13 H 4.342272 2.518148 5.586620 2.129270 3.501135 14 C 5.149204 4.685003 2.672225 2.501686 1.335884 15 H 5.779449 5.009123 3.752300 2.798025 2.131536 16 H 5.805579 5.610834 2.493526 3.497422 2.133318 17 O 3.185430 2.014361 3.670271 2.379964 2.873659 18 S 3.959472 3.579953 2.491018 3.075599 2.662102 19 O 4.161512 4.382470 2.998924 4.318253 3.889716 11 12 13 14 15 11 C 0.000000 12 H 1.081583 0.000000 13 H 1.081422 1.803661 0.000000 14 C 3.028759 2.831022 4.108698 0.000000 15 H 2.822234 2.258093 3.859001 1.080768 0.000000 16 H 4.107218 3.863243 5.187358 1.079790 1.800339 17 O 3.414277 4.318607 3.735895 4.074489 4.671241 18 S 4.301598 4.963773 4.939430 3.643735 4.494336 19 O 5.596150 6.323140 6.158486 4.879520 5.818880 16 17 18 19 16 H 0.000000 17 O 4.774029 0.000000 18 S 3.981435 1.697047 0.000000 19 O 5.048975 2.610913 1.456266 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 0.334531 0.960111 0.713145 2 6 0 -0.401669 -1.457399 -0.054997 3 6 0 0.541305 -0.127204 1.716480 4 1 0 1.002311 0.123070 2.664896 5 6 0 0.171529 -1.361246 1.336312 6 1 0 0.277292 -2.260812 1.924400 7 1 0 -0.676211 -2.481126 -0.377945 8 1 0 0.655939 1.954202 1.071932 9 6 0 -1.526416 -0.428402 -0.185747 10 6 0 -1.070743 0.939863 0.169929 11 6 0 -2.759035 -0.761845 -0.567952 12 1 0 -3.570003 -0.051941 -0.658448 13 1 0 -3.051493 -1.771832 -0.820671 14 6 0 -1.799252 2.049722 0.021361 15 1 0 -2.804215 2.053509 -0.376247 16 1 0 -1.450994 3.035503 0.291360 17 8 0 0.612608 -1.068019 -1.010181 18 16 0 1.369017 0.431363 -0.765907 19 8 0 2.733842 0.270021 -0.284314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651731 0.9800656 0.8638771 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 351.2269356209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 0.000013 -0.000076 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) = -0.340880856024E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9990 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 -0.000014064 -0.000008912 -0.000028517 2 6 0.000009509 0.000001088 0.000017842 3 6 -0.000010541 -0.000001992 0.000002553 4 1 -0.000001631 0.000007718 0.000001414 5 6 -0.000004491 -0.000009625 -0.000004921 6 1 0.000005106 -0.000003185 0.000003236 7 1 -0.000003916 -0.000003499 -0.000002211 8 1 0.000006272 0.000005264 0.000001904 9 6 -0.000005978 -0.000001939 -0.000003877 10 6 0.000000909 -0.000005651 -0.000002535 11 6 0.000000939 -0.000004563 0.000002455 12 1 0.000004590 0.000000735 -0.000002496 13 1 0.000003079 0.000000346 0.000000148 14 6 -0.000006257 0.000005140 -0.000004184 15 1 0.000004466 0.000002446 0.000001729 16 1 0.000004516 0.000001410 0.000001901 17 8 0.000011528 -0.000023955 -0.000006690 18 16 -0.000011067 0.000050229 0.000021967 19 8 0.000007033 -0.000011056 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050229 RMS 0.000010531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026834 RMS 0.000005272 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -5.34D-08 DEPred=-4.04D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.65D-03 DXMaxT set to 2.27D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00254 0.00957 0.01011 0.01055 0.01471 Eigenvalues --- 0.01781 0.02307 0.02654 0.02677 0.02761 Eigenvalues --- 0.03724 0.04050 0.04959 0.06600 0.07086 Eigenvalues --- 0.07953 0.09163 0.10257 0.12481 0.12744 Eigenvalues --- 0.13998 0.14675 0.15879 0.15971 0.16000 Eigenvalues --- 0.16001 0.16069 0.18037 0.20681 0.24052 Eigenvalues --- 0.24930 0.25042 0.27588 0.27792 0.28900 Eigenvalues --- 0.29361 0.30408 0.31024 0.31447 0.31569 Eigenvalues --- 0.31831 0.36701 0.37213 0.37230 0.37244 Eigenvalues --- 0.37579 0.38403 0.49642 0.53967 0.62070 Eigenvalues --- 0.68686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.26254 -0.18880 -0.17892 0.10401 0.00117 Iteration 1 RMS(Cart)= 0.00005674 RMS(Int)= 0.00000002 Iteration 2 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 2.82303 -0.00001 0.00001 -0.00004 -0.00003 2.82300 R2 2.08748 0.00000 0.00001 -0.00002 -0.00001 2.08748 R3 2.84734 -0.00001 0.00000 -0.00004 -0.00004 2.84730 R4 3.55416 0.00003 0.00003 0.00008 0.00010 3.55426 R5 2.84938 0.00000 0.00000 -0.00002 -0.00001 2.84937 R6 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 R7 2.89133 0.00000 0.00003 -0.00001 0.00001 2.89135 R8 2.73374 0.00000 -0.00003 -0.00001 -0.00003 2.73371 R9 2.04811 0.00000 -0.00001 -0.00001 -0.00001 2.04810 R10 2.53823 -0.00001 -0.00001 0.00002 0.00000 2.53824 R11 2.04078 0.00000 0.00002 -0.00001 0.00001 2.04078 R12 2.80692 -0.00001 0.00000 -0.00002 -0.00002 2.80690 R13 2.51881 -0.00001 0.00000 -0.00002 -0.00002 2.51879 R14 2.52446 -0.00001 0.00000 -0.00002 -0.00002 2.52444 R15 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04389 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04235 0.00000 0.00000 -0.00001 -0.00001 2.04234 R18 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R19 3.20695 -0.00003 -0.00005 -0.00006 -0.00010 3.20685 R20 2.75194 0.00001 -0.00001 0.00001 0.00000 2.75194 A1 1.97859 0.00000 0.00001 0.00001 0.00002 1.97861 A2 1.94062 0.00000 -0.00005 0.00000 -0.00005 1.94057 A3 1.82081 0.00000 0.00004 -0.00003 0.00001 1.82082 A4 1.98292 0.00000 0.00008 0.00001 0.00008 1.98300 A5 1.92664 0.00000 -0.00012 0.00000 -0.00011 1.92653 A6 1.79845 0.00000 0.00003 0.00000 0.00004 1.79849 A7 2.00651 0.00000 -0.00001 0.00002 0.00001 2.00652 A8 1.89169 -0.00001 -0.00005 -0.00001 -0.00005 1.89164 A9 1.90240 0.00000 0.00003 -0.00002 0.00001 1.90241 A10 1.99800 0.00000 0.00000 -0.00003 -0.00002 1.99797 A11 1.80284 0.00000 0.00001 0.00002 0.00003 1.80287 A12 1.85247 0.00001 0.00002 0.00001 0.00004 1.85251 A13 2.06977 0.00001 0.00009 -0.00001 0.00008 2.06985 A14 2.02696 0.00000 -0.00002 0.00001 -0.00001 2.02695 A15 2.18577 -0.00001 -0.00007 0.00000 -0.00007 2.18570 A16 2.00910 0.00000 0.00002 -0.00001 0.00001 2.00911 A17 2.07898 0.00000 0.00003 0.00000 0.00003 2.07901 A18 2.19471 0.00000 -0.00005 0.00001 -0.00004 2.19466 A19 1.95362 0.00000 0.00001 0.00001 0.00002 1.95364 A20 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A21 2.19297 0.00000 -0.00001 0.00000 -0.00001 2.19296 A22 1.96581 0.00000 -0.00002 0.00001 -0.00001 1.96580 A23 2.13832 0.00000 0.00001 0.00000 0.00001 2.13833 A24 2.17899 0.00000 0.00001 -0.00001 0.00000 2.17899 A25 2.15698 0.00000 0.00000 0.00000 -0.00001 2.15697 A26 2.15405 0.00000 -0.00002 0.00000 -0.00002 2.15403 A27 1.97216 0.00000 0.00002 0.00001 0.00003 1.97219 A28 2.15426 0.00000 0.00000 0.00000 0.00000 2.15426 A29 2.15890 0.00000 -0.00002 -0.00001 -0.00004 2.15886 A30 1.97001 0.00000 0.00002 0.00002 0.00004 1.97005 A31 2.04348 0.00001 0.00000 0.00001 0.00001 2.04349 A32 1.68748 0.00000 0.00001 0.00000 0.00001 1.68749 A33 1.86144 -0.00001 -0.00003 -0.00003 -0.00007 1.86138 A34 1.94706 0.00001 0.00002 0.00007 0.00009 1.94715 D1 -0.03547 0.00000 0.00008 0.00003 0.00011 -0.03536 D2 -3.13922 0.00000 0.00017 0.00002 0.00019 -3.13903 D3 -2.29485 0.00000 0.00001 0.00001 0.00002 -2.29483 D4 0.88459 0.00000 0.00010 0.00000 0.00010 0.88468 D5 2.06123 0.00000 -0.00003 0.00002 -0.00001 2.06122 D6 -1.04252 0.00000 0.00006 0.00001 0.00007 -1.04245 D7 -0.78910 0.00000 -0.00011 0.00002 -0.00010 -0.78919 D8 2.36456 0.00000 -0.00015 0.00007 -0.00008 2.36448 D9 -3.04618 0.00000 -0.00015 0.00000 -0.00016 -3.04634 D10 0.10748 0.00000 -0.00018 0.00005 -0.00014 0.10734 D11 1.15232 0.00000 -0.00007 -0.00001 -0.00008 1.15224 D12 -1.97720 0.00000 -0.00010 0.00004 -0.00007 -1.97727 D13 1.00793 0.00000 -0.00004 0.00001 -0.00003 1.00791 D14 -0.99766 -0.00001 -0.00005 -0.00006 -0.00011 -0.99777 D15 3.13918 0.00000 -0.00006 0.00001 -0.00006 3.13913 D16 1.13359 -0.00001 -0.00008 -0.00006 -0.00014 1.13346 D17 -1.02079 0.00000 -0.00001 0.00002 0.00001 -1.02078 D18 -3.02638 -0.00001 -0.00002 -0.00005 -0.00007 -3.02645 D19 3.10944 0.00000 0.00003 0.00005 0.00008 3.10952 D20 -0.00358 0.00000 0.00009 0.00009 0.00018 -0.00340 D21 -0.91319 0.00000 -0.00001 0.00002 0.00001 -0.91318 D22 2.25697 0.00000 0.00005 0.00006 0.00011 2.25708 D23 1.09573 0.00000 0.00001 0.00002 0.00003 1.09576 D24 -2.01730 0.00000 0.00006 0.00007 0.00013 -2.01717 D25 0.94706 0.00000 -0.00001 0.00000 -0.00001 0.94705 D26 -2.18704 0.00000 0.00002 0.00000 0.00002 -2.18702 D27 -3.07084 0.00000 -0.00006 0.00000 -0.00006 -3.07090 D28 0.07824 0.00000 -0.00003 -0.00001 -0.00004 0.07820 D29 -1.09423 0.00000 -0.00003 0.00002 -0.00002 -1.09424 D30 2.05485 0.00000 0.00000 0.00001 0.00001 2.05486 D31 -0.92475 0.00000 -0.00001 0.00000 -0.00001 -0.92476 D32 -3.06601 0.00000 -0.00001 -0.00003 -0.00004 -3.06605 D33 1.10936 0.00000 -0.00003 -0.00001 -0.00004 1.10931 D34 -0.00168 0.00000 -0.00002 -0.00001 -0.00004 -0.00171 D35 3.10916 0.00000 -0.00008 -0.00006 -0.00014 3.10902 D36 -3.10259 0.00000 0.00007 -0.00002 0.00005 -3.10254 D37 0.00825 0.00000 0.00001 -0.00007 -0.00006 0.00819 D38 -0.10871 0.00000 0.00007 -0.00002 0.00005 -0.10866 D39 3.02049 0.00000 0.00010 -0.00007 0.00003 3.02052 D40 3.02511 0.00000 0.00003 -0.00001 0.00002 3.02513 D41 -0.12888 0.00000 0.00007 -0.00007 0.00000 -0.12888 D42 3.13204 0.00000 -0.00005 -0.00003 -0.00008 3.13196 D43 -0.01039 0.00000 -0.00001 -0.00002 -0.00003 -0.01042 D44 -0.00100 0.00000 -0.00002 -0.00003 -0.00005 -0.00105 D45 3.13975 0.00000 0.00003 -0.00002 0.00000 3.13975 D46 3.12997 0.00000 0.00001 -0.00006 -0.00005 3.12992 D47 -0.01953 0.00000 0.00007 0.00000 0.00006 -0.01947 D48 0.00195 0.00000 -0.00003 0.00000 -0.00003 0.00192 D49 3.13563 0.00000 0.00003 0.00005 0.00008 3.13572 D50 -0.06846 0.00000 0.00003 -0.00001 0.00002 -0.06844 D51 1.86691 0.00000 0.00000 -0.00003 -0.00003 1.86688 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-8.748741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1046 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5067 -DE/DX = 0.0 ! ! R4 R(1,18) 1.8808 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(2,7) 1.108 -DE/DX = 0.0 ! ! R7 R(2,9) 1.53 -DE/DX = 0.0 ! ! R8 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0838 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3432 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0814 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(3,1,8) 113.3647 -DE/DX = 0.0 ! ! A2 A(3,1,10) 111.1891 -DE/DX = 0.0 ! ! A3 A(3,1,18) 104.3248 -DE/DX = 0.0 ! ! A4 A(8,1,10) 113.6129 -DE/DX = 0.0 ! ! A5 A(8,1,18) 110.3883 -DE/DX = 0.0 ! ! A6 A(10,1,18) 103.0437 -DE/DX = 0.0 ! ! A7 A(5,2,7) 114.9644 -DE/DX = 0.0 ! ! A8 A(5,2,9) 108.386 -DE/DX = 0.0 ! ! A9 A(5,2,17) 108.9995 -DE/DX = 0.0 ! ! A10 A(7,2,9) 114.4767 -DE/DX = 0.0 ! ! A11 A(7,2,17) 103.295 -DE/DX = 0.0 ! ! A12 A(9,2,17) 106.1388 -DE/DX = 0.0 ! ! A13 A(1,3,4) 118.5891 -DE/DX = 0.0 ! ! A14 A(1,3,5) 116.1362 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.2352 -DE/DX = 0.0 ! ! A16 A(2,5,3) 115.1131 -DE/DX = 0.0 ! ! A17 A(2,5,6) 119.1167 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.7473 -DE/DX = 0.0 ! ! A19 A(2,9,10) 111.934 -DE/DX = 0.0 ! ! A20 A(2,9,11) 122.4166 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.6479 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.6328 -DE/DX = 0.0 ! ! A23 A(1,10,14) 122.5165 -DE/DX = 0.0 ! ! A24 A(9,10,14) 124.8468 -DE/DX = 0.0 ! ! A25 A(9,11,12) 123.5857 -DE/DX = 0.0 ! ! A26 A(9,11,13) 123.4179 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9964 -DE/DX = 0.0 ! ! A28 A(10,14,15) 123.4298 -DE/DX = 0.0 ! ! A29 A(10,14,16) 123.6956 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.8733 -DE/DX = 0.0 ! ! A31 A(2,17,18) 117.0828 -DE/DX = 0.0 ! ! A32 A(1,18,17) 96.6857 -DE/DX = 0.0 ! ! A33 A(1,18,19) 106.6529 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5583 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.032 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -179.8641 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -131.485 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 50.683 -DE/DX = 0.0 ! ! D5 D(18,1,3,4) 118.1 -DE/DX = 0.0 ! ! D6 D(18,1,3,5) -59.732 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) -45.2119 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) 135.4795 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -174.5335 -DE/DX = 0.0 ! ! D10 D(8,1,10,14) 6.1579 -DE/DX = 0.0 ! ! D11 D(18,1,10,9) 66.0233 -DE/DX = 0.0 ! ! D12 D(18,1,10,14) -113.2854 -DE/DX = 0.0 ! ! D13 D(3,1,18,17) 57.7503 -DE/DX = 0.0 ! ! D14 D(3,1,18,19) -57.1616 -DE/DX = 0.0 ! ! D15 D(8,1,18,17) 179.862 -DE/DX = 0.0 ! ! D16 D(8,1,18,19) 64.9501 -DE/DX = 0.0 ! ! D17 D(10,1,18,17) -58.4868 -DE/DX = 0.0 ! ! D18 D(10,1,18,19) -173.3986 -DE/DX = 0.0 ! ! D19 D(7,2,5,3) 178.1578 -DE/DX = 0.0 ! ! D20 D(7,2,5,6) -0.2052 -DE/DX = 0.0 ! ! D21 D(9,2,5,3) -52.3221 -DE/DX = 0.0 ! ! D22 D(9,2,5,6) 129.3149 -DE/DX = 0.0 ! ! D23 D(17,2,5,3) 62.7805 -DE/DX = 0.0 ! ! D24 D(17,2,5,6) -115.5825 -DE/DX = 0.0 ! ! D25 D(5,2,9,10) 54.2628 -DE/DX = 0.0 ! ! D26 D(5,2,9,11) -125.3082 -DE/DX = 0.0 ! ! D27 D(7,2,9,10) -175.9462 -DE/DX = 0.0 ! ! D28 D(7,2,9,11) 4.4828 -DE/DX = 0.0 ! ! D29 D(17,2,9,10) -62.6947 -DE/DX = 0.0 ! ! D30 D(17,2,9,11) 117.7343 -DE/DX = 0.0 ! ! D31 D(5,2,17,18) -52.9843 -DE/DX = 0.0 ! ! D32 D(7,2,17,18) -175.6697 -DE/DX = 0.0 ! ! D33 D(9,2,17,18) 63.5614 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) -0.096 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) 178.1419 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) -177.7652 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.4726 -DE/DX = 0.0 ! ! D38 D(2,9,10,1) -6.2284 -DE/DX = 0.0 ! ! D39 D(2,9,10,14) 173.0613 -DE/DX = 0.0 ! ! D40 D(11,9,10,1) 173.326 -DE/DX = 0.0 ! ! D41 D(11,9,10,14) -7.3844 -DE/DX = 0.0 ! ! D42 D(2,9,11,12) 179.4529 -DE/DX = 0.0 ! ! D43 D(2,9,11,13) -0.5953 -DE/DX = 0.0 ! ! D44 D(10,9,11,12) -0.0574 -DE/DX = 0.0 ! ! D45 D(10,9,11,13) 179.8945 -DE/DX = 0.0 ! ! D46 D(1,10,14,15) 179.3339 -DE/DX = 0.0 ! ! D47 D(1,10,14,16) -1.119 -DE/DX = 0.0 ! ! D48 D(9,10,14,15) 0.1115 -DE/DX = 0.0 ! ! D49 D(9,10,14,16) 179.6585 -DE/DX = 0.0 ! ! D50 D(2,17,18,1) -3.9224 -DE/DX = 0.0 ! ! D51 D(2,17,18,19) 106.9662 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803676 -0.510928 -0.067942 2 6 0 -3.665244 1.980875 0.090181 3 6 0 -2.249581 0.429866 -1.087537 4 1 0 -1.517576 0.056426 -1.794197 5 6 0 -2.679847 1.700254 -1.016068 6 1 0 -2.360832 2.511239 -1.653866 7 1 0 -3.994115 3.036165 0.166943 8 1 0 -2.417951 -1.541277 -0.167169 9 6 0 -4.806593 0.966987 -0.011505 10 6 0 -4.307397 -0.431972 -0.014331 11 6 0 -6.084688 1.335881 -0.095202 12 1 0 -6.905335 0.636041 -0.176359 13 1 0 -6.408467 2.367671 -0.088180 14 6 0 -5.082103 -1.518965 0.039190 15 1 0 -6.161015 -1.479331 0.088542 16 1 0 -4.699147 -2.528529 0.030702 17 8 0 -3.024481 1.738586 1.364336 18 16 0 -2.280745 0.228572 1.580394 19 8 0 -0.828939 0.337497 1.547122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641284 0.000000 3 C 1.493884 2.407644 0.000000 4 H 2.226184 3.444831 1.083816 0.000000 5 C 2.409067 1.507827 1.343176 2.158362 0.000000 6 H 3.441622 2.241534 2.159912 2.599400 1.079932 7 H 3.748891 1.108010 3.377856 4.342598 2.216184 8 H 1.104649 3.745334 2.181933 2.451642 3.361063 9 C 2.489798 1.530028 2.825713 3.850291 2.463712 10 C 1.506747 2.499023 2.475711 3.345079 2.863352 11 C 3.765168 2.510795 4.063698 5.038065 3.545942 12 H 4.260387 3.518211 4.748557 5.655200 4.437613 13 H 4.613161 2.776093 4.695757 5.672138 3.899875 14 C 2.493762 3.776105 3.618099 4.306857 4.153044 15 H 3.497717 4.266369 4.508605 5.240685 4.842361 16 H 2.770065 4.626793 4.000367 4.487164 4.801657 17 O 2.675909 1.446634 2.885290 3.882879 2.405528 18 S 1.880779 2.684798 2.675695 3.464090 3.011104 19 O 2.688465 3.587199 2.994692 3.423103 3.442806 6 7 8 9 10 6 H 0.000000 7 H 2.501700 0.000000 8 H 4.316992 4.852721 0.000000 9 C 3.326230 2.230126 3.467165 0.000000 10 C 3.890975 3.486974 2.196343 1.485359 0.000000 11 C 4.204522 2.707432 4.661349 1.332897 2.508108 12 H 5.133410 3.788622 4.987726 2.131060 2.813572 13 H 4.342272 2.518148 5.586620 2.129270 3.501135 14 C 5.149204 4.685003 2.672225 2.501686 1.335884 15 H 5.779449 5.009123 3.752300 2.798025 2.131536 16 H 5.805579 5.610834 2.493526 3.497422 2.133318 17 O 3.185430 2.014361 3.670271 2.379964 2.873659 18 S 3.959472 3.579953 2.491018 3.075599 2.662102 19 O 4.161512 4.382470 2.998924 4.318253 3.889716 11 12 13 14 15 11 C 0.000000 12 H 1.081583 0.000000 13 H 1.081422 1.803661 0.000000 14 C 3.028759 2.831022 4.108698 0.000000 15 H 2.822234 2.258093 3.859001 1.080768 0.000000 16 H 4.107218 3.863243 5.187358 1.079790 1.800339 17 O 3.414277 4.318607 3.735895 4.074489 4.671241 18 S 4.301598 4.963773 4.939430 3.643735 4.494336 19 O 5.596150 6.323140 6.158486 4.879520 5.818880 16 17 18 19 16 H 0.000000 17 O 4.774029 0.000000 18 S 3.981435 1.697047 0.000000 19 O 5.048975 2.610913 1.456266 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 0.334531 0.960111 0.713145 2 6 0 -0.401669 -1.457399 -0.054997 3 6 0 0.541305 -0.127204 1.716480 4 1 0 1.002311 0.123070 2.664896 5 6 0 0.171529 -1.361246 1.336312 6 1 0 0.277292 -2.260812 1.924400 7 1 0 -0.676211 -2.481126 -0.377945 8 1 0 0.655939 1.954202 1.071932 9 6 0 -1.526416 -0.428402 -0.185747 10 6 0 -1.070743 0.939863 0.169929 11 6 0 -2.759035 -0.761845 -0.567952 12 1 0 -3.570003 -0.051941 -0.658448 13 1 0 -3.051493 -1.771832 -0.820671 14 6 0 -1.799252 2.049722 0.021361 15 1 0 -2.804215 2.053509 -0.376247 16 1 0 -1.450994 3.035503 0.291360 17 8 0 0.612608 -1.068019 -1.010181 18 16 0 1.369017 0.431363 -0.765907 19 8 0 2.733842 0.270021 -0.284314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651731 0.9800656 0.8638771 ********************************************************************** 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 -- -1.17487 -1.11397 -1.04101 -1.01046 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80176 -0.78430 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50994 -0.48440 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40024 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22678 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422879 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.062028 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845596 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269280 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830685 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850704 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818487 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909693 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320836 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840581 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841005 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384552 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834862 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572735 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812475 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659598 Mulliken charges: 1 1 C -0.422879 2 C 0.161622 3 C -0.062028 4 H 0.154404 5 C -0.269280 6 H 0.169315 7 H 0.149296 8 H 0.181513 9 C -0.047431 10 C 0.090307 11 C -0.320836 12 H 0.159419 13 H 0.158995 14 C -0.384552 15 H 0.165138 16 H 0.161806 17 O -0.572735 18 S 1.187525 19 O -0.659598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241367 2 C 0.310918 3 C 0.092376 5 C -0.099964 9 C -0.047431 10 C 0.090307 11 C -0.002422 14 C -0.057608 17 O -0.572735 18 S 1.187525 19 O -0.659598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6562 Y= 1.1152 Z= 0.5415 Tot= 3.8606 N-N= 3.512269356209D+02 E-N=-6.304238950540D+02 KE=-3.450284371471D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|CYP15|25-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.8036756902,-0.5109279422,-0.0679420278|C,-3.665 2442488,1.980874696,0.0901810982|C,-2.249580889,0.4298661904,-1.087536 7065|H,-1.5175764223,0.0564261709,-1.7941965266|C,-2.679846981,1.70025 40918,-1.0160683565|H,-2.3608324714,2.5112391863,-1.6538658326|H,-3.99 41145205,3.0361653553,0.1669426159|H,-2.4179513113,-1.5412772601,-0.16 71688306|C,-4.8065931357,0.9669871954,-0.0115053828|C,-4.3073973741,-0 .4319721891,-0.0143307807|C,-6.0846881574,1.3358807619,-0.0952020366|H ,-6.9053347887,0.6360414964,-0.1763589523|H,-6.4084666012,2.3676708772 ,-0.0881800465|C,-5.082103097,-1.5189649971,0.0391900826|H,-6.16101548 14,-1.4793310975,0.0885420442|H,-4.6991471096,-2.5285291861,0.03070216 43|O,-3.0244811011,1.738586066,1.3643357722|S,-2.2807445612,0.22857201 44,1.580394062|O,-0.8289389481,0.3374967601,1.5471221602||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=8.371e-009|RMSF=1.053e-005|D ipole=-1.3081663,-0.4803168,-0.6041494|PG=C01 [X(C8H8O2S1)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:23:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Extension_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8036756902,-0.5109279422,-0.0679420278 C,0,-3.6652442488,1.980874696,0.0901810982 C,0,-2.249580889,0.4298661904,-1.0875367065 H,0,-1.5175764223,0.0564261709,-1.7941965266 C,0,-2.679846981,1.7002540918,-1.0160683565 H,0,-2.3608324714,2.5112391863,-1.6538658326 H,0,-3.9941145205,3.0361653553,0.1669426159 H,0,-2.4179513113,-1.5412772601,-0.1671688306 C,0,-4.8065931357,0.9669871954,-0.0115053828 C,0,-4.3073973741,-0.4319721891,-0.0143307807 C,0,-6.0846881574,1.3358807619,-0.0952020366 H,0,-6.9053347887,0.6360414964,-0.1763589523 H,0,-6.4084666012,2.3676708772,-0.0881800465 C,0,-5.082103097,-1.5189649971,0.0391900826 H,0,-6.1610154814,-1.4793310975,0.0885420442 H,0,-4.6991471096,-2.5285291861,0.0307021643 O,0,-3.0244811011,1.738586066,1.3643357722 S,0,-2.2807445612,0.2285720144,1.580394062 O,0,-0.8289389481,0.3374967601,1.5471221602 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1046 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5067 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.8808 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5078 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.108 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.53 calculate D2E/DX2 analytically ! ! R8 R(2,17) 1.4466 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0838 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3432 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4854 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 113.3647 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 111.1891 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 104.3248 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 113.6129 calculate D2E/DX2 analytically ! ! A5 A(8,1,18) 110.3883 calculate D2E/DX2 analytically ! ! A6 A(10,1,18) 103.0437 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 114.9644 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 108.386 calculate D2E/DX2 analytically ! ! A9 A(5,2,17) 108.9995 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 114.4767 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 103.295 calculate D2E/DX2 analytically ! ! A12 A(9,2,17) 106.1388 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 118.5891 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 116.1362 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 125.2352 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 115.1131 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 119.1167 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 125.7473 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 111.934 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 122.4166 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 125.6479 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 112.6328 calculate D2E/DX2 analytically ! ! A23 A(1,10,14) 122.5165 calculate D2E/DX2 analytically ! ! A24 A(9,10,14) 124.8468 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 123.5857 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 123.4179 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.9964 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 123.4298 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 123.6956 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.8733 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 117.0828 calculate D2E/DX2 analytically ! ! A32 A(1,18,17) 96.6857 calculate D2E/DX2 analytically ! ! A33 A(1,18,19) 106.6529 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.5583 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -2.032 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -179.8641 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -131.485 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 50.683 calculate D2E/DX2 analytically ! ! D5 D(18,1,3,4) 118.1 calculate D2E/DX2 analytically ! ! D6 D(18,1,3,5) -59.732 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) -45.2119 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,14) 135.4795 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) -174.5335 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,14) 6.1579 calculate D2E/DX2 analytically ! ! D11 D(18,1,10,9) 66.0233 calculate D2E/DX2 analytically ! ! D12 D(18,1,10,14) -113.2854 calculate D2E/DX2 analytically ! ! D13 D(3,1,18,17) 57.7503 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,19) -57.1616 calculate D2E/DX2 analytically ! ! D15 D(8,1,18,17) 179.862 calculate D2E/DX2 analytically ! ! D16 D(8,1,18,19) 64.9501 calculate D2E/DX2 analytically ! ! D17 D(10,1,18,17) -58.4868 calculate D2E/DX2 analytically ! ! D18 D(10,1,18,19) -173.3986 calculate D2E/DX2 analytically ! ! D19 D(7,2,5,3) 178.1578 calculate D2E/DX2 analytically ! ! D20 D(7,2,5,6) -0.2052 calculate D2E/DX2 analytically ! ! D21 D(9,2,5,3) -52.3221 calculate D2E/DX2 analytically ! ! D22 D(9,2,5,6) 129.3149 calculate D2E/DX2 analytically ! ! D23 D(17,2,5,3) 62.7805 calculate D2E/DX2 analytically ! ! D24 D(17,2,5,6) -115.5825 calculate D2E/DX2 analytically ! ! D25 D(5,2,9,10) 54.2628 calculate D2E/DX2 analytically ! ! D26 D(5,2,9,11) -125.3082 calculate D2E/DX2 analytically ! ! D27 D(7,2,9,10) -175.9462 calculate D2E/DX2 analytically ! ! D28 D(7,2,9,11) 4.4828 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,10) -62.6947 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,11) 117.7343 calculate D2E/DX2 analytically ! ! D31 D(5,2,17,18) -52.9843 calculate D2E/DX2 analytically ! ! D32 D(7,2,17,18) -175.6697 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,18) 63.5614 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,2) -0.096 calculate D2E/DX2 analytically ! ! D35 D(1,3,5,6) 178.1419 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,2) -177.7652 calculate D2E/DX2 analytically ! ! D37 D(4,3,5,6) 0.4726 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,1) -6.2284 calculate D2E/DX2 analytically ! ! D39 D(2,9,10,14) 173.0613 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,1) 173.326 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,14) -7.3844 calculate D2E/DX2 analytically ! ! D42 D(2,9,11,12) 179.4529 calculate D2E/DX2 analytically ! ! D43 D(2,9,11,13) -0.5953 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,12) -0.0574 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,13) 179.8945 calculate D2E/DX2 analytically ! ! D46 D(1,10,14,15) 179.3339 calculate D2E/DX2 analytically ! ! D47 D(1,10,14,16) -1.119 calculate D2E/DX2 analytically ! ! D48 D(9,10,14,15) 0.1115 calculate D2E/DX2 analytically ! ! D49 D(9,10,14,16) 179.6585 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,1) -3.9224 calculate D2E/DX2 analytically ! ! D51 D(2,17,18,19) 106.9662 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803676 -0.510928 -0.067942 2 6 0 -3.665244 1.980875 0.090181 3 6 0 -2.249581 0.429866 -1.087537 4 1 0 -1.517576 0.056426 -1.794197 5 6 0 -2.679847 1.700254 -1.016068 6 1 0 -2.360832 2.511239 -1.653866 7 1 0 -3.994115 3.036165 0.166943 8 1 0 -2.417951 -1.541277 -0.167169 9 6 0 -4.806593 0.966987 -0.011505 10 6 0 -4.307397 -0.431972 -0.014331 11 6 0 -6.084688 1.335881 -0.095202 12 1 0 -6.905335 0.636041 -0.176359 13 1 0 -6.408467 2.367671 -0.088180 14 6 0 -5.082103 -1.518965 0.039190 15 1 0 -6.161015 -1.479331 0.088542 16 1 0 -4.699147 -2.528529 0.030702 17 8 0 -3.024481 1.738586 1.364336 18 16 0 -2.280745 0.228572 1.580394 19 8 0 -0.828939 0.337497 1.547122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641284 0.000000 3 C 1.493884 2.407644 0.000000 4 H 2.226184 3.444831 1.083816 0.000000 5 C 2.409067 1.507827 1.343176 2.158362 0.000000 6 H 3.441622 2.241534 2.159912 2.599400 1.079932 7 H 3.748891 1.108010 3.377856 4.342598 2.216184 8 H 1.104649 3.745334 2.181933 2.451642 3.361063 9 C 2.489798 1.530028 2.825713 3.850291 2.463712 10 C 1.506747 2.499023 2.475711 3.345079 2.863352 11 C 3.765168 2.510795 4.063698 5.038065 3.545942 12 H 4.260387 3.518211 4.748557 5.655200 4.437613 13 H 4.613161 2.776093 4.695757 5.672138 3.899875 14 C 2.493762 3.776105 3.618099 4.306857 4.153044 15 H 3.497717 4.266369 4.508605 5.240685 4.842361 16 H 2.770065 4.626793 4.000367 4.487164 4.801657 17 O 2.675909 1.446634 2.885290 3.882879 2.405528 18 S 1.880779 2.684798 2.675695 3.464090 3.011104 19 O 2.688465 3.587199 2.994692 3.423103 3.442806 6 7 8 9 10 6 H 0.000000 7 H 2.501700 0.000000 8 H 4.316992 4.852721 0.000000 9 C 3.326230 2.230126 3.467165 0.000000 10 C 3.890975 3.486974 2.196343 1.485359 0.000000 11 C 4.204522 2.707432 4.661349 1.332897 2.508108 12 H 5.133410 3.788622 4.987726 2.131060 2.813572 13 H 4.342272 2.518148 5.586620 2.129270 3.501135 14 C 5.149204 4.685003 2.672225 2.501686 1.335884 15 H 5.779449 5.009123 3.752300 2.798025 2.131536 16 H 5.805579 5.610834 2.493526 3.497422 2.133318 17 O 3.185430 2.014361 3.670271 2.379964 2.873659 18 S 3.959472 3.579953 2.491018 3.075599 2.662102 19 O 4.161512 4.382470 2.998924 4.318253 3.889716 11 12 13 14 15 11 C 0.000000 12 H 1.081583 0.000000 13 H 1.081422 1.803661 0.000000 14 C 3.028759 2.831022 4.108698 0.000000 15 H 2.822234 2.258093 3.859001 1.080768 0.000000 16 H 4.107218 3.863243 5.187358 1.079790 1.800339 17 O 3.414277 4.318607 3.735895 4.074489 4.671241 18 S 4.301598 4.963773 4.939430 3.643735 4.494336 19 O 5.596150 6.323140 6.158486 4.879520 5.818880 16 17 18 19 16 H 0.000000 17 O 4.774029 0.000000 18 S 3.981435 1.697047 0.000000 19 O 5.048975 2.610913 1.456266 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 0.334531 0.960111 0.713145 2 6 0 -0.401669 -1.457399 -0.054997 3 6 0 0.541305 -0.127204 1.716480 4 1 0 1.002311 0.123070 2.664896 5 6 0 0.171529 -1.361246 1.336312 6 1 0 0.277292 -2.260812 1.924400 7 1 0 -0.676211 -2.481126 -0.377945 8 1 0 0.655939 1.954202 1.071932 9 6 0 -1.526416 -0.428402 -0.185747 10 6 0 -1.070743 0.939863 0.169929 11 6 0 -2.759035 -0.761845 -0.567952 12 1 0 -3.570003 -0.051941 -0.658448 13 1 0 -3.051493 -1.771832 -0.820671 14 6 0 -1.799252 2.049722 0.021361 15 1 0 -2.804215 2.053509 -0.376247 16 1 0 -1.450994 3.035503 0.291360 17 8 0 0.612608 -1.068019 -1.010181 18 16 0 1.369017 0.431363 -0.765907 19 8 0 2.733842 0.270021 -0.284314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651731 0.9800656 0.8638771 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 351.2269356209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition structures\Extension_product.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) = -0.340880856048E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.99D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.29D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17487 -1.11397 -1.04101 -1.01046 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80176 -0.78430 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64047 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53121 -0.52523 -0.50994 -0.48440 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40024 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01385 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18446 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20898 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22678 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422879 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.062028 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845596 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269280 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830685 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850704 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818487 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047432 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.909693 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320836 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840581 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841005 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384552 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834862 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838194 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572735 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812475 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.659598 Mulliken charges: 1 1 C -0.422879 2 C 0.161622 3 C -0.062028 4 H 0.154404 5 C -0.269280 6 H 0.169315 7 H 0.149296 8 H 0.181513 9 C -0.047432 10 C 0.090307 11 C -0.320836 12 H 0.159419 13 H 0.158995 14 C -0.384552 15 H 0.165138 16 H 0.161806 17 O -0.572735 18 S 1.187525 19 O -0.659598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241367 2 C 0.310918 3 C 0.092376 5 C -0.099964 9 C -0.047432 10 C 0.090307 11 C -0.002422 14 C -0.057608 17 O -0.572735 18 S 1.187525 19 O -0.659598 APT charges: 1 1 C -0.587377 2 C 0.368108 3 C 0.005119 4 H 0.172488 5 C -0.387649 6 H 0.204248 7 H 0.105459 8 H 0.174046 9 C -0.057801 10 C 0.227689 11 C -0.411236 12 H 0.174686 13 H 0.206539 14 C -0.514761 15 H 0.186284 16 H 0.210544 17 O -0.777572 18 S 1.476269 19 O -0.775071 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.413330 2 C 0.473568 3 C 0.177607 5 C -0.183401 9 C -0.057801 10 C 0.227689 11 C -0.030011 14 C -0.117933 17 O -0.777572 18 S 1.476269 19 O -0.775071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6562 Y= 1.1152 Z= 0.5415 Tot= 3.8606 N-N= 3.512269356209D+02 E-N=-6.304238951458D+02 KE=-3.450284371796D+01 Exact polarizability: 118.134 7.056 107.597 5.892 8.024 57.157 Approx polarizability: 88.052 8.798 85.174 7.797 8.350 44.196 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 --- -0.7074 -0.1428 -0.1299 0.4785 1.5449 2.1592 Low frequencies --- 61.5471 114.7429 173.1024 Diagonal vibrational polarizability: 21.1034030 26.0258663 22.2847997 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 -- 61.5471 114.7429 173.1024 Red. masses -- 3.9450 6.6746 5.4275 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3075 3.4181 5.5074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 2 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 0.03 0.01 0.10 3 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 4 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 5 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 6 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 7 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 8 1 -0.06 -0.03 0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 9 6 -0.03 -0.02 0.04 0.02 0.00 0.01 0.01 -0.03 0.10 10 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 11 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 12 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 13 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 14 6 0.09 0.01 -0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 15 1 0.13 0.02 -0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 16 1 0.11 0.03 -0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 17 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 18 16 0.03 0.05 0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 19 8 0.00 -0.02 0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 217.1148 288.5517 300.4109 Red. masses -- 6.8216 8.0368 3.0547 Frc consts -- 0.1895 0.3943 0.1624 IR Inten -- 19.7599 10.7016 2.0172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.03 0.04 0.03 -0.03 0.03 0.04 2 6 0.07 0.04 -0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 3 6 -0.23 0.03 0.11 -0.08 0.02 0.02 0.06 -0.02 -0.03 4 1 -0.47 0.04 0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 5 6 -0.18 0.04 0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 6 1 -0.36 0.05 0.10 0.13 -0.01 -0.10 0.20 -0.04 -0.10 7 1 0.13 0.03 -0.10 0.01 0.00 -0.02 -0.04 0.00 -0.03 8 1 -0.05 0.02 0.10 0.08 0.01 0.03 -0.05 0.03 0.06 9 6 0.04 0.00 -0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 10 6 0.01 0.01 -0.04 0.02 0.11 -0.03 0.00 0.02 0.01 11 6 0.03 -0.10 0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 12 1 -0.04 -0.17 0.15 0.06 -0.16 0.22 0.09 0.42 0.16 13 1 0.09 -0.13 0.13 0.24 -0.10 0.16 -0.27 0.33 -0.01 14 6 -0.06 -0.03 0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 15 1 -0.06 -0.07 0.04 0.15 0.35 -0.01 -0.16 -0.34 -0.16 16 1 -0.13 -0.03 0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 17 8 0.13 0.05 0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 18 16 0.03 0.13 0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 19 8 0.11 -0.29 -0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 7 8 9 A A A Frequencies -- 349.0867 362.3167 394.3818 Red. masses -- 3.9286 4.6317 2.7056 Frc consts -- 0.2821 0.3582 0.2479 IR Inten -- 8.4629 12.1631 5.3225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 2 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 3 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 4 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 5 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 6 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 7 1 -0.09 0.05 -0.06 0.20 -0.10 0.00 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 9 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 10 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 11 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 12 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 13 1 0.03 -0.17 0.01 -0.29 0.19 -0.01 -0.37 0.13 0.05 14 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 15 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 16 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 17 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 18 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 19 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.7197 470.3810 529.7677 Red. masses -- 3.3153 3.8522 3.1607 Frc consts -- 0.3881 0.5022 0.5226 IR Inten -- 15.1643 4.3064 20.8748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 2 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 3 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 4 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 5 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 6 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 7 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 8 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 10 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 11 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 12 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 13 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 14 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 15 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 16 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 17 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 18 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 560.0059 609.5953 615.3933 Red. masses -- 2.6951 2.2198 1.6007 Frc consts -- 0.4980 0.4860 0.3572 IR Inten -- 8.0538 10.6917 7.3185 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 2 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 3 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 4 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 5 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 6 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 8 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 9 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 10 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 11 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 12 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 13 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 14 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 15 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 16 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 17 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 18 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 19 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 16 17 18 A A A Frequencies -- 629.4830 699.6095 752.8229 Red. masses -- 2.6783 3.4272 4.6440 Frc consts -- 0.6253 0.9883 1.5507 IR Inten -- 58.3125 41.8962 4.2635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 2 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 3 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 0.05 4 1 0.11 -0.09 -0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 5 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 6 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 7 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 8 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 6 0.01 -0.03 0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 10 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 11 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 12 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 13 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 14 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 15 1 -0.10 -0.02 0.32 -0.12 0.05 0.37 -0.03 0.07 0.06 16 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 17 8 0.12 0.19 0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 18 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 19 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6601 841.1164 860.3423 Red. masses -- 2.2648 3.9876 1.9113 Frc consts -- 0.8965 1.6622 0.8335 IR Inten -- 11.3609 4.8951 7.3583 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 2 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 4 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 5 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 6 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 10 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 11 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 12 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 13 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 14 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 15 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 16 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 17 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 18 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1129 947.7947 965.3936 Red. masses -- 1.7854 1.5817 1.5880 Frc consts -- 0.9100 0.8371 0.8720 IR Inten -- 7.6614 4.3807 1.9454 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 4 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 5 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 6 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 7 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 8 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 10 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 11 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 12 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 13 1 -0.54 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 14 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 15 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 16 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 17 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 18 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.1797 1030.3245 1041.7912 Red. masses -- 3.5237 1.3595 1.3570 Frc consts -- 2.1905 0.8503 0.8677 IR Inten -- 105.2346 35.0376 108.4628 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 2 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 3 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 4 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 5 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 6 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 7 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 9 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 10 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 11 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 12 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 13 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 14 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 15 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 16 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 17 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 18 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4582 1076.8206 1086.2743 Red. masses -- 1.7455 4.2235 1.6132 Frc consts -- 1.1763 2.8854 1.1215 IR Inten -- 36.4152 179.8558 54.2687 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 2 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 4 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 5 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 6 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 7 1 0.24 -0.19 0.70 -0.15 0.01 -0.05 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 9 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 10 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 11 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 12 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 13 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 14 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 15 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 16 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 17 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 18 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 19 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4321 1146.6214 1192.4141 Red. masses -- 1.7665 1.1696 1.2257 Frc consts -- 1.2949 0.9060 1.0268 IR Inten -- 89.0529 1.9983 3.3099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 5 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 6 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 10 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 13 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 14 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 15 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 16 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 17 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 18 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.2999 1230.0381 1262.9387 Red. masses -- 1.9589 2.0924 1.8210 Frc consts -- 1.6572 1.8652 1.7113 IR Inten -- 21.0485 8.1254 42.6406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 4 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 5 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 6 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 10 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 11 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 12 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 13 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 16 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 17 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 18 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2931 1313.6141 1330.6768 Red. masses -- 2.1597 2.4613 1.2071 Frc consts -- 2.1880 2.5024 1.2593 IR Inten -- 13.8876 7.4248 18.6956 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 2 6 0.05 0.00 0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 3 6 0.02 -0.13 0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 4 1 0.07 0.62 -0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 5 6 -0.07 -0.03 -0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 6 1 0.19 0.29 0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 7 1 0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 8 1 0.16 0.00 0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 9 6 -0.03 0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 10 6 -0.10 -0.06 -0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 11 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 12 1 0.16 0.20 0.09 0.39 0.47 0.18 0.24 0.33 0.12 13 1 0.16 -0.05 0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 14 6 0.02 0.02 0.01 0.02 0.01 0.01 0.02 -0.05 0.00 15 1 0.02 -0.29 -0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 16 1 0.09 -0.04 0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 17 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1960 1734.2674 1790.7692 Red. masses -- 1.4351 8.5854 9.7847 Frc consts -- 1.5414 15.2140 18.4875 IR Inten -- 48.4636 12.5706 9.0878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 2 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 3 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 4 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 5 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 6 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 8 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 10 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 12 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 13 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 14 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 15 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 16 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 17 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9640 2706.3163 2719.9358 Red. masses -- 9.9164 1.0677 1.0706 Frc consts -- 19.0345 4.6074 4.6664 IR Inten -- 0.7776 56.5044 41.6156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 5 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 13 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 14 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 15 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 16 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 17 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7774 2728.9193 2756.4193 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7973 4.8031 IR Inten -- 86.1295 70.6732 107.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 4 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 7 1 0.02 0.09 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 0.03 0.09 0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 1 -0.56 0.43 -0.07 0.11 -0.08 0.01 0.00 0.00 0.00 13 1 0.22 0.61 0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 14 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 15 1 0.13 -0.01 0.05 0.64 -0.05 0.25 0.02 0.00 0.01 16 1 0.03 0.11 0.03 0.16 0.59 0.14 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3502 2781.2557 2789.7495 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5412 176.5495 145.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 5 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 7 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 12 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 13 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 14 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 15 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 16 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.815981841.449442089.11810 X 0.99940 -0.01032 0.03311 Y 0.01006 0.99992 0.00784 Z -0.03319 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04704 0.04146 Rotational constants (GHZ): 1.66517 0.98007 0.86388 Zero-point vibrational energy 353087.1 (Joules/Mol) 84.38984 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.55 165.09 249.06 312.38 415.16 (Kelvin) 432.22 502.26 521.29 567.43 641.29 676.77 762.22 805.72 877.07 885.41 905.68 1006.58 1083.14 1179.31 1210.18 1237.84 1338.22 1363.66 1388.98 1477.88 1482.41 1498.90 1538.71 1549.30 1562.90 1604.86 1649.73 1715.62 1724.08 1769.75 1817.08 1886.66 1890.00 1914.54 1942.63 2495.22 2576.51 2596.94 3893.78 3913.38 3918.90 3926.30 3965.87 3990.23 4001.60 4013.82 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.314 Vibration 1 0.597 1.973 4.407 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138663D-45 -45.858040 -105.592040 Total V=0 0.100015D+17 16.000066 36.841514 Vib (Bot) 0.221595D-59 -59.654440 -137.359424 Vib (Bot) 1 0.335459D+01 0.525639 1.210329 Vib (Bot) 2 0.178313D+01 0.251182 0.578368 Vib (Bot) 3 0.116301D+01 0.065585 0.151014 Vib (Bot) 4 0.912152D+00 -0.039933 -0.091949 Vib (Bot) 5 0.663257D+00 -0.178318 -0.410592 Vib (Bot) 6 0.632909D+00 -0.198659 -0.457428 Vib (Bot) 7 0.528834D+00 -0.276681 -0.637081 Vib (Bot) 8 0.505103D+00 -0.296620 -0.682993 Vib (Bot) 9 0.453789D+00 -0.343146 -0.790122 Vib (Bot) 10 0.386076D+00 -0.413327 -0.951722 Vib (Bot) 11 0.358476D+00 -0.445540 -1.025895 Vib (Bot) 12 0.301950D+00 -0.520064 -1.197492 Vib (Bot) 13 0.277536D+00 -0.556681 -1.281806 Vib (Bot) 14 0.242529D+00 -0.615237 -1.416635 Vib (Bot) 15 0.238792D+00 -0.621980 -1.432161 Vib (V=0) 0.159833D+03 2.203667 5.074130 Vib (V=0) 1 0.389165D+01 0.590133 1.358832 Vib (V=0) 2 0.235190D+01 0.371419 0.855224 Vib (V=0) 3 0.176594D+01 0.246976 0.568682 Vib (V=0) 4 0.154020D+01 0.187578 0.431914 Vib (V=0) 5 0.133061D+01 0.124050 0.285636 Vib (V=0) 6 0.130658D+01 0.116137 0.267414 Vib (V=0) 7 0.122778D+01 0.089121 0.205208 Vib (V=0) 8 0.121072D+01 0.083045 0.191219 Vib (V=0) 9 0.117522D+01 0.070120 0.161457 Vib (V=0) 10 0.113171D+01 0.053734 0.123728 Vib (V=0) 11 0.111523D+01 0.047363 0.109058 Vib (V=0) 12 0.108410D+01 0.035070 0.080751 Vib (V=0) 13 0.107186D+01 0.030139 0.069397 Vib (V=0) 14 0.105572D+01 0.023547 0.054219 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730946D+06 5.863886 13.502096 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014067 -0.000008915 -0.000028519 2 6 0.000009508 0.000001089 0.000017839 3 6 -0.000010541 -0.000001993 0.000002554 4 1 -0.000001630 0.000007717 0.000001414 5 6 -0.000004493 -0.000009625 -0.000004920 6 1 0.000005106 -0.000003185 0.000003236 7 1 -0.000003916 -0.000003499 -0.000002211 8 1 0.000006272 0.000005264 0.000001905 9 6 -0.000005979 -0.000001938 -0.000003871 10 6 0.000000910 -0.000005652 -0.000002542 11 6 0.000000940 -0.000004563 0.000002450 12 1 0.000004589 0.000000735 -0.000002495 13 1 0.000003079 0.000000346 0.000000149 14 6 -0.000006257 0.000005140 -0.000004177 15 1 0.000004466 0.000002446 0.000001728 16 1 0.000004516 0.000001410 0.000001900 17 8 0.000011529 -0.000023960 -0.000006689 18 16 -0.000011062 0.000050243 0.000021972 19 8 0.000007028 -0.000011061 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050243 RMS 0.000010532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026838 RMS 0.000005273 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02933 Eigenvalues --- 0.03439 0.03846 0.04408 0.04494 0.04933 Eigenvalues --- 0.05571 0.05671 0.08166 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10639 0.10683 0.13682 0.14405 0.14871 Eigenvalues --- 0.15878 0.16369 0.19899 0.25076 0.25899 Eigenvalues --- 0.26171 0.26821 0.26903 0.27139 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43421 0.48660 0.64701 0.77174 Eigenvalues --- 0.78153 Angle between quadratic step and forces= 56.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013863 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82303 -0.00001 0.00000 -0.00005 -0.00005 2.82298 R2 2.08748 0.00000 0.00000 -0.00003 -0.00003 2.08746 R3 2.84734 -0.00001 0.00000 -0.00006 -0.00006 2.84728 R4 3.55416 0.00003 0.00000 0.00028 0.00028 3.55444 R5 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R6 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 R7 2.89133 0.00000 0.00000 0.00002 0.00002 2.89135 R8 2.73374 0.00000 0.00000 -0.00001 -0.00001 2.73373 R9 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04811 R10 2.53823 -0.00001 0.00000 0.00000 0.00000 2.53823 R11 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R12 2.80692 -0.00001 0.00000 0.00000 0.00000 2.80692 R13 2.51881 -0.00001 0.00000 -0.00001 -0.00001 2.51880 R14 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R15 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04235 0.00000 0.00000 -0.00002 -0.00002 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20695 -0.00003 0.00000 -0.00024 -0.00024 3.20672 R20 2.75194 0.00001 0.00000 0.00000 0.00000 2.75194 A1 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A2 1.94062 0.00000 0.00000 0.00002 0.00002 1.94064 A3 1.82081 0.00000 0.00000 -0.00002 -0.00002 1.82079 A4 1.98292 0.00000 0.00000 0.00013 0.00013 1.98305 A5 1.92664 0.00000 0.00000 -0.00010 -0.00010 1.92654 A6 1.79845 0.00000 0.00000 -0.00007 -0.00007 1.79838 A7 2.00651 0.00000 0.00000 0.00004 0.00004 2.00654 A8 1.89169 -0.00001 0.00000 -0.00005 -0.00005 1.89165 A9 1.90240 0.00000 0.00000 -0.00005 -0.00005 1.90235 A10 1.99800 0.00000 0.00000 -0.00005 -0.00005 1.99794 A11 1.80284 0.00000 0.00000 0.00003 0.00003 1.80287 A12 1.85247 0.00001 0.00000 0.00009 0.00009 1.85256 A13 2.06977 0.00001 0.00000 0.00006 0.00006 2.06983 A14 2.02696 0.00000 0.00000 0.00003 0.00003 2.02699 A15 2.18577 -0.00001 0.00000 -0.00009 -0.00009 2.18568 A16 2.00910 0.00000 0.00000 -0.00001 -0.00001 2.00909 A17 2.07898 0.00000 0.00000 0.00004 0.00004 2.07902 A18 2.19471 0.00000 0.00000 -0.00003 -0.00003 2.19467 A19 1.95362 0.00000 0.00000 0.00003 0.00003 1.95365 A20 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A21 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A22 1.96581 0.00000 0.00000 -0.00003 -0.00003 1.96579 A23 2.13832 0.00000 0.00000 0.00004 0.00004 2.13835 A24 2.17899 0.00000 0.00000 -0.00001 -0.00001 2.17898 A25 2.15698 0.00000 0.00000 -0.00001 -0.00001 2.15696 A26 2.15405 0.00000 0.00000 -0.00002 -0.00002 2.15403 A27 1.97216 0.00000 0.00000 0.00004 0.00004 1.97219 A28 2.15426 0.00000 0.00000 0.00000 0.00000 2.15426 A29 2.15890 0.00000 0.00000 -0.00006 -0.00006 2.15884 A30 1.97001 0.00000 0.00000 0.00006 0.00006 1.97007 A31 2.04348 0.00001 0.00000 0.00005 0.00005 2.04353 A32 1.68748 0.00000 0.00000 0.00001 0.00001 1.68749 A33 1.86144 -0.00001 0.00000 -0.00013 -0.00013 1.86131 A34 1.94706 0.00001 0.00000 0.00031 0.00031 1.94737 D1 -0.03547 0.00000 0.00000 0.00015 0.00015 -0.03532 D2 -3.13922 0.00000 0.00000 0.00021 0.00021 -3.13901 D3 -2.29485 0.00000 0.00000 -0.00006 -0.00006 -2.29490 D4 0.88459 0.00000 0.00000 0.00000 0.00000 0.88459 D5 2.06123 0.00000 0.00000 0.00002 0.00002 2.06125 D6 -1.04252 0.00000 0.00000 0.00008 0.00008 -1.04244 D7 -0.78910 0.00000 0.00000 0.00006 0.00006 -0.78904 D8 2.36456 0.00000 0.00000 0.00012 0.00012 2.36468 D9 -3.04618 0.00000 0.00000 -0.00009 -0.00009 -3.04627 D10 0.10748 0.00000 0.00000 -0.00003 -0.00003 0.10745 D11 1.15232 0.00000 0.00000 0.00001 0.00001 1.15233 D12 -1.97720 0.00000 0.00000 0.00007 0.00007 -1.97713 D13 1.00793 0.00000 0.00000 -0.00014 -0.00014 1.00780 D14 -0.99766 -0.00001 0.00000 -0.00043 -0.00043 -0.99809 D15 3.13918 0.00000 0.00000 -0.00019 -0.00019 3.13900 D16 1.13359 -0.00001 0.00000 -0.00048 -0.00048 1.13311 D17 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D18 -3.02638 -0.00001 0.00000 -0.00042 -0.00042 -3.02680 D19 3.10944 0.00000 0.00000 0.00009 0.00009 3.10953 D20 -0.00358 0.00000 0.00000 0.00023 0.00023 -0.00335 D21 -0.91319 0.00000 0.00000 0.00001 0.00001 -0.91319 D22 2.25697 0.00000 0.00000 0.00015 0.00015 2.25712 D23 1.09573 0.00000 0.00000 0.00006 0.00006 1.09579 D24 -2.01730 0.00000 0.00000 0.00020 0.00020 -2.01709 D25 0.94706 0.00000 0.00000 0.00005 0.00005 0.94712 D26 -2.18704 0.00000 0.00000 0.00014 0.00014 -2.18690 D27 -3.07084 0.00000 0.00000 0.00002 0.00002 -3.07082 D28 0.07824 0.00000 0.00000 0.00011 0.00011 0.07835 D29 -1.09423 0.00000 0.00000 0.00009 0.00009 -1.09414 D30 2.05485 0.00000 0.00000 0.00018 0.00018 2.05503 D31 -0.92475 0.00000 0.00000 -0.00017 -0.00017 -0.92492 D32 -3.06601 0.00000 0.00000 -0.00020 -0.00020 -3.06622 D33 1.10936 0.00000 0.00000 -0.00020 -0.00020 1.10916 D34 -0.00168 0.00000 0.00000 0.00000 0.00000 -0.00167 D35 3.10916 0.00000 0.00000 -0.00015 -0.00015 3.10901 D36 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D37 0.00825 0.00000 0.00000 -0.00008 -0.00008 0.00817 D38 -0.10871 0.00000 0.00000 -0.00008 -0.00008 -0.10879 D39 3.02049 0.00000 0.00000 -0.00014 -0.00014 3.02035 D40 3.02511 0.00000 0.00000 -0.00017 -0.00017 3.02493 D41 -0.12888 0.00000 0.00000 -0.00024 -0.00024 -0.12912 D42 3.13204 0.00000 0.00000 -0.00017 -0.00017 3.13187 D43 -0.01039 0.00000 0.00000 -0.00011 -0.00011 -0.01050 D44 -0.00100 0.00000 0.00000 -0.00007 -0.00007 -0.00107 D45 3.13975 0.00000 0.00000 -0.00001 -0.00001 3.13974 D46 3.12997 0.00000 0.00000 -0.00007 -0.00007 3.12989 D47 -0.01953 0.00000 0.00000 0.00000 0.00000 -0.01953 D48 0.00195 0.00000 0.00000 -0.00001 -0.00001 0.00194 D49 3.13563 0.00000 0.00000 0.00007 0.00007 3.13570 D50 -0.06846 0.00000 0.00000 0.00018 0.00018 -0.06828 D51 1.86691 0.00000 0.00000 0.00012 0.00012 1.86703 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.954489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1046 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5067 -DE/DX = 0.0 ! ! R4 R(1,18) 1.8808 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(2,7) 1.108 -DE/DX = 0.0 ! ! R7 R(2,9) 1.53 -DE/DX = 0.0 ! ! R8 R(2,17) 1.4466 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0838 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3432 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4854 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3329 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3359 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0814 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4563 -DE/DX = 0.0 ! ! A1 A(3,1,8) 113.3647 -DE/DX = 0.0 ! ! A2 A(3,1,10) 111.1891 -DE/DX = 0.0 ! ! A3 A(3,1,18) 104.3248 -DE/DX = 0.0 ! ! A4 A(8,1,10) 113.6129 -DE/DX = 0.0 ! ! A5 A(8,1,18) 110.3883 -DE/DX = 0.0 ! ! A6 A(10,1,18) 103.0437 -DE/DX = 0.0 ! ! A7 A(5,2,7) 114.9644 -DE/DX = 0.0 ! ! A8 A(5,2,9) 108.386 -DE/DX = 0.0 ! ! A9 A(5,2,17) 108.9995 -DE/DX = 0.0 ! ! A10 A(7,2,9) 114.4767 -DE/DX = 0.0 ! ! A11 A(7,2,17) 103.295 -DE/DX = 0.0 ! ! A12 A(9,2,17) 106.1388 -DE/DX = 0.0 ! ! A13 A(1,3,4) 118.5891 -DE/DX = 0.0 ! ! A14 A(1,3,5) 116.1362 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.2352 -DE/DX = 0.0 ! ! A16 A(2,5,3) 115.1131 -DE/DX = 0.0 ! ! A17 A(2,5,6) 119.1167 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.7473 -DE/DX = 0.0 ! ! A19 A(2,9,10) 111.934 -DE/DX = 0.0 ! ! A20 A(2,9,11) 122.4166 -DE/DX = 0.0 ! ! A21 A(10,9,11) 125.6479 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.6328 -DE/DX = 0.0 ! ! A23 A(1,10,14) 122.5165 -DE/DX = 0.0 ! ! A24 A(9,10,14) 124.8468 -DE/DX = 0.0 ! ! A25 A(9,11,12) 123.5857 -DE/DX = 0.0 ! ! A26 A(9,11,13) 123.4179 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9964 -DE/DX = 0.0 ! ! A28 A(10,14,15) 123.4298 -DE/DX = 0.0 ! ! A29 A(10,14,16) 123.6956 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.8733 -DE/DX = 0.0 ! ! A31 A(2,17,18) 117.0828 -DE/DX = 0.0 ! ! A32 A(1,18,17) 96.6857 -DE/DX = 0.0 ! ! A33 A(1,18,19) 106.6529 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.5583 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.032 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -179.8641 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -131.485 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 50.683 -DE/DX = 0.0 ! ! D5 D(18,1,3,4) 118.1 -DE/DX = 0.0 ! ! D6 D(18,1,3,5) -59.732 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) -45.2119 -DE/DX = 0.0 ! ! D8 D(3,1,10,14) 135.4795 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -174.5335 -DE/DX = 0.0 ! ! D10 D(8,1,10,14) 6.1579 -DE/DX = 0.0 ! ! D11 D(18,1,10,9) 66.0233 -DE/DX = 0.0 ! ! D12 D(18,1,10,14) -113.2854 -DE/DX = 0.0 ! ! D13 D(3,1,18,17) 57.7503 -DE/DX = 0.0 ! ! D14 D(3,1,18,19) -57.1616 -DE/DX = 0.0 ! ! D15 D(8,1,18,17) 179.862 -DE/DX = 0.0 ! ! D16 D(8,1,18,19) 64.9501 -DE/DX = 0.0 ! ! D17 D(10,1,18,17) -58.4868 -DE/DX = 0.0 ! ! D18 D(10,1,18,19) -173.3986 -DE/DX = 0.0 ! ! D19 D(7,2,5,3) 178.1578 -DE/DX = 0.0 ! ! D20 D(7,2,5,6) -0.2052 -DE/DX = 0.0 ! ! D21 D(9,2,5,3) -52.3221 -DE/DX = 0.0 ! ! D22 D(9,2,5,6) 129.3149 -DE/DX = 0.0 ! ! D23 D(17,2,5,3) 62.7805 -DE/DX = 0.0 ! ! D24 D(17,2,5,6) -115.5825 -DE/DX = 0.0 ! ! D25 D(5,2,9,10) 54.2628 -DE/DX = 0.0 ! ! D26 D(5,2,9,11) -125.3082 -DE/DX = 0.0 ! ! D27 D(7,2,9,10) -175.9462 -DE/DX = 0.0 ! ! D28 D(7,2,9,11) 4.4828 -DE/DX = 0.0 ! ! D29 D(17,2,9,10) -62.6947 -DE/DX = 0.0 ! ! D30 D(17,2,9,11) 117.7343 -DE/DX = 0.0 ! ! D31 D(5,2,17,18) -52.9843 -DE/DX = 0.0 ! ! D32 D(7,2,17,18) -175.6697 -DE/DX = 0.0 ! ! D33 D(9,2,17,18) 63.5614 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) -0.096 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) 178.1419 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) -177.7652 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.4726 -DE/DX = 0.0 ! ! D38 D(2,9,10,1) -6.2284 -DE/DX = 0.0 ! ! D39 D(2,9,10,14) 173.0613 -DE/DX = 0.0 ! ! D40 D(11,9,10,1) 173.326 -DE/DX = 0.0 ! ! D41 D(11,9,10,14) -7.3844 -DE/DX = 0.0 ! ! D42 D(2,9,11,12) 179.4529 -DE/DX = 0.0 ! ! D43 D(2,9,11,13) -0.5953 -DE/DX = 0.0 ! ! D44 D(10,9,11,12) -0.0574 -DE/DX = 0.0 ! ! D45 D(10,9,11,13) 179.8945 -DE/DX = 0.0 ! ! D46 D(1,10,14,15) 179.3339 -DE/DX = 0.0 ! ! D47 D(1,10,14,16) -1.119 -DE/DX = 0.0 ! ! D48 D(9,10,14,15) 0.1115 -DE/DX = 0.0 ! ! D49 D(9,10,14,16) 179.6585 -DE/DX = 0.0 ! ! D50 D(2,17,18,1) -3.9224 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:23:10 2018.