Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7412. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.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 -10.33662 -4.3587 -1.25962 C -9.48991 -3.21845 -1.18878 C -10.0749 -1.92682 -1.13718 C -11.49127 -1.80531 -1.15779 H -7.62944 -4.34587 -1.20836 H -10.09839 -4.97936 -0.42122 C -8.07322 -3.33982 -1.16826 C -9.19619 -0.83908 -0.58132 H -11.74174 -1.18993 -1.99653 C -7.83754 -0.93507 -1.29348 C -7.27907 -2.22198 -1.09946 H -9.68927 0.2109 -1.02657 H -7.20536 -0.05205 -0.99325 H -6.18295 -2.31227 -1.08339 S -11.37298 -4.40244 -2.15887 O -12.65098 -5.50856 -1.73591 O -12.28497 -2.92393 -1.22689 H -11.77399 -1.27349 -0.2734 H -10.066 -4.89635 -2.14427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3728 estimate D2E/DX2 ! ! R4 R(1,19) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4189 estimate D2E/DX2 ! ! R6 R(2,7) 1.422 estimate D2E/DX2 ! ! R7 R(3,4) 1.4217 estimate D2E/DX2 ! ! R8 R(3,8) 1.5048 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,17) 1.3733 estimate D2E/DX2 ! ! R11 R(4,18) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.1003 estimate D2E/DX2 ! ! R13 R(7,11) 1.3729 estimate D2E/DX2 ! ! R14 R(8,10) 1.537 estimate D2E/DX2 ! ! R15 R(8,12) 1.2425 estimate D2E/DX2 ! ! R16 R(10,11) 1.4162 estimate D2E/DX2 ! ! R17 R(10,13) 1.1267 estimate D2E/DX2 ! ! R18 R(11,14) 1.0999 estimate D2E/DX2 ! ! R19 R(15,16) 1.7423 estimate D2E/DX2 ! ! R20 R(15,17) 1.9714 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.0683 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.5099 estimate D2E/DX2 ! ! A3 A(2,1,19) 107.0683 estimate D2E/DX2 ! ! A4 A(6,1,15) 131.5187 estimate D2E/DX2 ! ! A5 A(6,1,19) 107.4603 estimate D2E/DX2 ! ! A6 A(15,1,19) 68.4911 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.0959 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.7004 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2037 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.2103 estimate D2E/DX2 ! ! A11 A(2,3,8) 115.513 estimate D2E/DX2 ! ! A12 A(4,3,8) 121.6907 estimate D2E/DX2 ! ! A13 A(3,4,9) 107.081 estimate D2E/DX2 ! ! A14 A(3,4,17) 120.4559 estimate D2E/DX2 ! ! A15 A(3,4,18) 107.081 estimate D2E/DX2 ! ! A16 A(9,4,17) 107.081 estimate D2E/DX2 ! ! A17 A(9,4,18) 107.469 estimate D2E/DX2 ! ! A18 A(17,4,18) 107.081 estimate D2E/DX2 ! ! A19 A(2,7,5) 118.6409 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.4968 estimate D2E/DX2 ! ! A21 A(5,7,11) 120.8623 estimate D2E/DX2 ! ! A22 A(3,8,10) 107.4513 estimate D2E/DX2 ! ! A23 A(3,8,12) 104.285 estimate D2E/DX2 ! ! A24 A(10,8,12) 103.7407 estimate D2E/DX2 ! ! A25 A(8,10,11) 109.99 estimate D2E/DX2 ! ! A26 A(8,10,13) 108.8793 estimate D2E/DX2 ! ! A27 A(11,10,13) 117.0253 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.3239 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.685 estimate D2E/DX2 ! ! A30 A(10,11,14) 118.0056 estimate D2E/DX2 ! ! A31 A(1,15,16) 114.5162 estimate D2E/DX2 ! ! A32 A(1,15,17) 90.8978 estimate D2E/DX2 ! ! A33 A(16,15,17) 91.2629 estimate D2E/DX2 ! ! A34 A(4,17,15) 111.5498 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -122.4835 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 57.5119 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 47.84 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -132.1646 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 122.5177 estimate D2E/DX2 ! ! D6 D(19,1,2,7) -57.487 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -157.2828 estimate D2E/DX2 ! ! D8 D(2,1,15,17) -65.4849 estimate D2E/DX2 ! ! D9 D(6,1,15,16) 10.3249 estimate D2E/DX2 ! ! D10 D(6,1,15,17) 102.1228 estimate D2E/DX2 ! ! D11 D(19,1,15,16) 105.0191 estimate D2E/DX2 ! ! D12 D(19,1,15,17) -163.183 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0096 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 159.0165 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 179.995 estimate D2E/DX2 ! ! D16 D(7,2,3,8) -20.979 estimate D2E/DX2 ! ! D17 D(1,2,7,5) -0.0135 estimate D2E/DX2 ! ! D18 D(1,2,7,11) -179.9995 estimate D2E/DX2 ! ! D19 D(3,2,7,5) 179.9818 estimate D2E/DX2 ! ! D20 D(3,2,7,11) -0.0042 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -122.4935 estimate D2E/DX2 ! ! D22 D(2,3,4,17) -0.004 estimate D2E/DX2 ! ! D23 D(2,3,4,18) 122.4854 estimate D2E/DX2 ! ! D24 D(8,3,4,9) 79.8183 estimate D2E/DX2 ! ! D25 D(8,3,4,17) -157.6923 estimate D2E/DX2 ! ! D26 D(8,3,4,18) -35.2029 estimate D2E/DX2 ! ! D27 D(2,3,8,10) 48.7799 estimate D2E/DX2 ! ! D28 D(2,3,8,12) 158.4726 estimate D2E/DX2 ! ! D29 D(4,3,8,10) -152.7614 estimate D2E/DX2 ! ! D30 D(4,3,8,12) -43.0687 estimate D2E/DX2 ! ! D31 D(3,4,17,15) -28.5448 estimate D2E/DX2 ! ! D32 D(9,4,17,15) 93.9446 estimate D2E/DX2 ! ! D33 D(18,4,17,15) -151.0342 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -11.5835 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.9987 estimate D2E/DX2 ! ! D36 D(5,7,11,10) 168.4308 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.013 estimate D2E/DX2 ! ! D38 D(3,8,10,11) -57.7412 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 172.8087 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -167.8096 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 62.7404 estimate D2E/DX2 ! ! D42 D(8,10,11,7) 41.2529 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -150.0247 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 166.1482 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -25.1293 estimate D2E/DX2 ! ! D46 D(1,15,17,4) 57.4062 estimate D2E/DX2 ! ! D47 D(16,15,17,4) 171.9537 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.336624 -4.358702 -1.259624 2 6 0 -9.489912 -3.218450 -1.188775 3 6 0 -10.074899 -1.926818 -1.137176 4 6 0 -11.491267 -1.805305 -1.157792 5 1 0 -7.629440 -4.345868 -1.208360 6 1 0 -10.098389 -4.979362 -0.421217 7 6 0 -8.073216 -3.339822 -1.168255 8 6 0 -9.196188 -0.839084 -0.581316 9 1 0 -11.741736 -1.189929 -1.996528 10 6 0 -7.837542 -0.935068 -1.293478 11 6 0 -7.279066 -2.221985 -1.099459 12 1 0 -9.689265 0.210897 -1.026566 13 1 0 -7.205357 -0.052053 -0.993254 14 1 0 -6.182949 -2.312270 -1.083386 15 16 0 -11.372977 -4.402442 -2.158868 16 8 0 -12.650980 -5.508565 -1.735913 17 8 0 -12.284972 -2.923929 -1.226893 18 1 0 -11.773986 -1.273488 -0.273405 19 1 0 -10.066000 -4.896353 -2.144268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422011 0.000000 3 C 2.448990 1.418868 0.000000 4 C 2.804177 2.450175 1.421719 0.000000 5 H 2.707699 2.175502 3.440514 4.622847 0.000000 6 H 1.070000 2.014994 3.135470 3.543626 2.667699 7 C 2.483844 1.422034 2.450364 3.746722 1.100306 8 C 3.761437 2.473189 1.504752 2.556031 3.891711 9 H 3.543796 3.136570 2.014903 1.070000 5.243294 10 C 4.238847 2.820482 2.452298 3.758381 3.418202 11 C 3.733614 2.426677 2.811625 4.233162 2.155342 12 H 4.621107 3.438965 2.175035 2.707305 5.004002 13 H 5.331323 3.909410 3.430704 4.633571 4.320065 14 H 4.633785 3.430492 3.911361 5.332991 2.498695 15 S 1.372801 2.426696 2.976168 2.785905 3.862737 16 O 2.627790 3.941616 4.452368 3.923428 5.181316 17 O 2.419857 2.810793 2.426253 1.373340 4.867877 18 H 3.543611 3.136522 2.014903 1.070000 5.243177 19 H 1.070000 2.014994 3.135674 3.543882 2.667542 6 7 8 9 10 6 H 0.000000 7 C 2.710625 0.000000 8 C 4.240460 2.803436 0.000000 9 H 4.420633 4.331987 2.933552 0.000000 10 C 4.714720 2.419517 1.536980 3.975168 0.000000 11 C 4.001466 1.372941 2.419968 4.667472 1.416225 12 H 5.241434 3.903755 1.242511 2.667541 2.193937 13 H 5.742407 3.404883 2.180027 4.783309 1.126724 14 H 4.783568 2.153178 3.391454 5.744005 2.162984 15 S 2.230884 3.605399 4.463698 3.237681 5.027015 16 O 2.919623 5.097215 5.922223 4.421002 6.654457 17 O 3.107260 4.232647 3.782055 1.973373 4.872334 18 H 4.069763 4.331996 2.632215 1.725449 4.080523 19 H 1.725353 2.710457 4.434053 4.070319 4.624029 11 12 13 14 15 11 C 0.000000 12 H 3.425389 0.000000 13 H 2.173779 2.498010 0.000000 14 H 1.099946 4.320169 2.482342 0.000000 15 S 4.757820 5.039831 6.136253 5.697533 0.000000 16 O 6.329624 6.479751 7.744667 7.244137 1.742323 17 O 5.056488 4.074919 5.839927 6.134282 1.971374 18 H 4.667581 2.667716 4.783560 5.744113 3.675069 19 H 4.001359 5.241679 5.742417 4.783413 1.397265 16 17 18 19 16 O 0.000000 17 O 2.659587 0.000000 18 H 4.565514 1.973373 0.000000 19 H 2.687690 3.107390 4.420689 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 -0.864621 -0.925894 0.360742 2 6 0 0.494970 -0.549693 0.181568 3 6 0 0.814735 0.822349 0.012941 4 6 0 -0.231088 1.785334 0.027143 5 1 0 1.282724 -2.574151 0.299138 6 1 0 -0.925020 -1.451866 1.290584 7 6 0 1.541122 -1.512782 0.167231 8 6 0 2.239468 1.198075 0.318302 9 1 0 -0.183534 2.314674 -0.901532 10 6 0 3.147282 0.199658 -0.417458 11 6 0 2.845601 -1.121974 -0.007615 12 1 0 2.413910 2.263831 -0.296163 13 1 0 4.217739 0.535850 -0.314485 14 1 0 3.657219 -1.864284 -0.019197 15 16 0 -1.839324 -0.434156 -0.471562 16 8 0 -3.445506 -0.457389 0.203217 17 8 0 -1.535732 1.393602 0.201821 18 1 0 -0.005386 2.482957 0.806425 19 1 0 -1.103378 -1.620655 -0.417205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3992931 0.7027362 0.5649073 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5389363045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.346618583626 A.U. after 23 cycles NFock= 22 Conv=0.72D-08 -V/T= 1.0102 ********************************************************************** 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 -- -1.30530 -1.11001 -1.07649 -0.98246 -0.96714 Alpha occ. eigenvalues -- -0.90146 -0.87089 -0.80371 -0.79383 -0.70971 Alpha occ. eigenvalues -- -0.67406 -0.64566 -0.60210 -0.59340 -0.58913 Alpha occ. eigenvalues -- -0.56202 -0.52615 -0.52351 -0.51462 -0.49269 Alpha occ. eigenvalues -- -0.46200 -0.44305 -0.42922 -0.39160 -0.37156 Alpha occ. eigenvalues -- -0.36768 -0.35785 -0.34789 -0.33413 Alpha virt. eigenvalues -- -0.04499 -0.02546 -0.02227 0.01355 0.03077 Alpha virt. eigenvalues -- 0.04868 0.08350 0.09328 0.11540 0.12613 Alpha virt. eigenvalues -- 0.13890 0.14704 0.14980 0.15478 0.15816 Alpha virt. eigenvalues -- 0.16362 0.16851 0.17622 0.17866 0.18224 Alpha virt. eigenvalues -- 0.18937 0.19257 0.19516 0.19727 0.19791 Alpha virt. eigenvalues -- 0.20205 0.22341 0.22562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.707772 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.962363 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045094 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.042385 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849961 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.719263 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.160003 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.118382 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875826 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.127753 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151267 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852647 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853446 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848125 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.798200 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.708831 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.602745 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838061 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.737873 Mulliken charges: 1 1 C -0.707772 2 C 0.037637 3 C -0.045094 4 C -0.042385 5 H 0.150039 6 H 0.280737 7 C -0.160003 8 C -0.118382 9 H 0.124174 10 C -0.127753 11 C -0.151267 12 H 0.147353 13 H 0.146554 14 H 0.151875 15 S 1.201800 16 O -0.708831 17 O -0.602745 18 H 0.161939 19 H 0.262127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.164909 2 C 0.037637 3 C -0.045094 4 C 0.243727 7 C -0.009964 8 C 0.028970 10 C 0.018801 11 C 0.000608 15 S 1.201800 16 O -0.708831 17 O -0.602745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7680 Y= -3.4538 Z= -3.0315 Tot= 8.1807 N-N= 3.415389363045D+02 E-N=-6.107886779287D+02 KE=-3.409728864413D+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 0.240690116 -0.023807286 0.218409873 2 6 0.056434187 0.086733520 0.011195308 3 6 0.103092687 -0.002177492 0.071730294 4 6 -0.035170200 0.018228247 -0.010489989 5 1 -0.000800479 0.004920609 0.003548434 6 1 -0.001687840 -0.019550532 0.043442629 7 6 -0.016752916 -0.019925627 0.003405874 8 6 -0.002473743 0.012751299 -0.189653753 9 1 -0.011887850 0.020745361 -0.022635968 10 6 -0.043121783 0.001781284 0.140378423 11 6 0.015670748 0.020780948 -0.035670489 12 1 0.019929281 -0.037979690 0.047327926 13 1 -0.006485764 -0.009408754 -0.025441742 14 1 -0.003618911 -0.001592526 -0.000834319 15 16 -0.533807950 0.001102277 -0.145689117 16 8 0.104075813 0.079798287 -0.038971117 17 8 0.000321460 -0.052548900 -0.029697518 18 1 -0.017750732 0.012264106 0.024909897 19 1 0.133343877 -0.092115130 -0.065264647 ------------------------------------------------------------------- Cartesian Forces: Max 0.533807950 RMS 0.099406552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.420012563 RMS 0.054119071 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01403 0.01689 0.01800 0.01822 0.01885 Eigenvalues --- 0.02079 0.02138 0.02240 0.03280 0.04477 Eigenvalues --- 0.04632 0.04988 0.06239 0.08095 0.08389 Eigenvalues --- 0.08632 0.09363 0.11375 0.12007 0.12646 Eigenvalues --- 0.12788 0.14088 0.15707 0.15745 0.16000 Eigenvalues --- 0.16337 0.18739 0.20183 0.20561 0.21251 Eigenvalues --- 0.21805 0.23347 0.23568 0.27803 0.30859 Eigenvalues --- 0.30892 0.31243 0.33648 0.33688 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37959 0.39729 Eigenvalues --- 0.41012 0.41731 0.42581 0.48788 0.48995 Eigenvalues --- 1.31498 RFO step: Lambda=-3.11119825D-01 EMin= 1.40268158D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.03877113 RMS(Int)= 0.00142763 Iteration 2 RMS(Cart)= 0.00130947 RMS(Int)= 0.00034981 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00034980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.07636 0.00000 0.06155 0.06170 2.74891 R2 2.02201 0.04500 0.00000 0.03432 0.03432 2.05632 R3 2.59422 0.42001 0.00000 0.13501 0.13537 2.72959 R4 2.02201 0.13397 0.00000 0.10215 0.10215 2.12416 R5 2.68127 0.00708 0.00000 0.00212 0.00231 2.68359 R6 2.68725 -0.00994 0.00000 -0.00523 -0.00527 2.68198 R7 2.68666 0.09911 0.00000 0.06155 0.06162 2.74828 R8 2.84357 -0.05465 0.00000 -0.04693 -0.04685 2.79672 R9 2.02201 0.03246 0.00000 0.02475 0.02475 2.04676 R10 2.59524 0.04422 0.00000 0.02190 0.02175 2.61698 R11 2.02201 0.03137 0.00000 0.02392 0.02392 2.04593 R12 2.07928 -0.00495 0.00000 -0.00398 -0.00398 2.07529 R13 2.59448 0.00900 0.00000 0.00843 0.00842 2.60290 R14 2.90447 -0.07440 0.00000 -0.06911 -0.06918 2.83529 R15 2.34801 -0.05696 0.00000 -0.05610 -0.05610 2.29191 R16 2.67628 -0.01516 0.00000 -0.00876 -0.00869 2.66758 R17 2.12920 -0.01779 0.00000 -0.01495 -0.01495 2.11425 R18 2.07860 -0.00349 0.00000 -0.00280 -0.00280 2.07579 R19 3.29251 -0.13646 0.00000 -0.11405 -0.11405 3.17847 R20 3.72536 -0.03306 0.00000 -0.04415 -0.04465 3.68071 A1 1.86869 0.01479 0.00000 0.00402 0.00333 1.87203 A2 2.10330 -0.03360 0.00000 -0.01691 -0.01777 2.08553 A3 1.86869 -0.03982 0.00000 -0.04242 -0.04213 1.82657 A4 2.29543 0.00935 0.00000 0.00199 0.00161 2.29704 A5 1.87554 -0.03543 0.00000 -0.04191 -0.04263 1.83290 A6 1.19539 0.10891 0.00000 0.12723 0.12722 1.32262 A7 2.07862 -0.01113 0.00000 -0.00188 -0.00144 2.07718 A8 2.12407 0.00273 0.00000 -0.00137 -0.00141 2.12266 A9 2.08050 0.00840 0.00000 0.00325 0.00285 2.08335 A10 2.08061 0.02295 0.00000 0.01526 0.01567 2.09628 A11 2.01608 -0.00978 0.00000 -0.00058 -0.00066 2.01542 A12 2.12390 -0.00946 0.00000 -0.00989 -0.01034 2.11356 A13 1.86892 0.00897 0.00000 0.00827 0.00817 1.87709 A14 2.10235 0.02533 0.00000 0.00160 0.00141 2.10377 A15 1.86892 -0.00955 0.00000 0.00594 0.00612 1.87503 A16 1.86892 -0.02395 0.00000 -0.00518 -0.00477 1.86415 A17 1.87569 -0.00200 0.00000 -0.00406 -0.00412 1.87157 A18 1.86892 -0.00100 0.00000 -0.00735 -0.00767 1.86124 A19 2.07068 0.00736 0.00000 0.00469 0.00478 2.07546 A20 2.10307 -0.01185 0.00000 -0.00621 -0.00643 2.09663 A21 2.10944 0.00449 0.00000 0.00152 0.00162 2.11106 A22 1.87538 0.03026 0.00000 0.03516 0.03504 1.91042 A23 1.82012 0.01109 0.00000 0.02121 0.02032 1.84044 A24 1.81062 0.00969 0.00000 0.02161 0.02076 1.83138 A25 1.91969 0.02504 0.00000 0.02496 0.02453 1.94422 A26 1.90030 0.01108 0.00000 0.01631 0.01586 1.91616 A27 2.04248 -0.00342 0.00000 0.00375 0.00322 2.04569 A28 2.10005 -0.00719 0.00000 -0.00488 -0.00515 2.09490 A29 2.10635 0.00321 0.00000 0.00196 0.00204 2.10839 A30 2.05959 0.00644 0.00000 0.00544 0.00550 2.06508 A31 1.99868 0.01056 0.00000 0.00505 0.00494 2.00362 A32 1.58647 0.00039 0.00000 0.03402 0.03401 1.62047 A33 1.59284 0.01204 0.00000 0.00671 0.00668 1.59952 A34 1.94691 0.01800 0.00000 0.00882 0.00842 1.95534 D1 -2.13774 -0.00930 0.00000 -0.00732 -0.00701 -2.14475 D2 1.00377 -0.01366 0.00000 -0.00695 -0.00652 0.99725 D3 0.83497 -0.05773 0.00000 -0.06456 -0.06392 0.77105 D4 -2.30671 -0.06210 0.00000 -0.06419 -0.06342 -2.37013 D5 2.13834 0.04358 0.00000 0.05945 0.05921 2.19755 D6 -1.00334 0.03921 0.00000 0.05982 0.05970 -0.94363 D7 -2.74510 0.02216 0.00000 0.02173 0.02154 -2.72357 D8 -1.14293 0.03589 0.00000 0.04480 0.04483 -1.09810 D9 0.18020 -0.04107 0.00000 -0.05215 -0.05218 0.12802 D10 1.78238 -0.02735 0.00000 -0.02908 -0.02889 1.75349 D11 1.83293 0.00044 0.00000 -0.00147 -0.00127 1.83166 D12 -2.84808 0.01416 0.00000 0.02160 0.02202 -2.82606 D13 -0.00017 -0.01326 0.00000 -0.00016 0.00034 0.00017 D14 2.77536 -0.00517 0.00000 0.01096 0.01136 2.78672 D15 3.14150 -0.00900 0.00000 -0.00052 -0.00014 3.14137 D16 -0.36615 -0.00092 0.00000 0.01061 0.01088 -0.35528 D17 -0.00024 0.01160 0.00000 0.00573 0.00542 0.00518 D18 -3.14158 0.02217 0.00000 0.01396 0.01347 -3.12811 D19 3.14128 0.00723 0.00000 0.00610 0.00591 -3.13600 D20 -0.00007 0.01780 0.00000 0.01432 0.01396 0.01389 D21 -2.13791 -0.01275 0.00000 0.00055 0.00080 -2.13712 D22 -0.00007 -0.01897 0.00000 0.00200 0.00261 0.00254 D23 2.13777 -0.01017 0.00000 -0.00162 -0.00143 2.13634 D24 1.39309 -0.02189 0.00000 -0.01375 -0.01336 1.37973 D25 -2.75225 -0.02810 0.00000 -0.01230 -0.01155 -2.76380 D26 -0.61441 -0.01930 0.00000 -0.01592 -0.01559 -0.63000 D27 0.85137 -0.01823 0.00000 -0.03361 -0.03403 0.81734 D28 2.76587 0.00888 0.00000 0.01298 0.01330 2.77916 D29 -2.66619 -0.00254 0.00000 -0.01637 -0.01692 -2.68311 D30 -0.75169 0.02458 0.00000 0.03022 0.03040 -0.72129 D31 -0.49820 -0.02980 0.00000 -0.01330 -0.01297 -0.51117 D32 1.63964 -0.02013 0.00000 -0.00537 -0.00494 1.63470 D33 -2.63604 -0.03447 0.00000 -0.01609 -0.01557 -2.65162 D34 -0.20217 0.00886 0.00000 0.00949 0.00932 -0.19285 D35 3.14157 -0.00613 0.00000 -0.00575 -0.00570 3.13587 D36 2.93967 0.01967 0.00000 0.01790 0.01754 2.95722 D37 0.00023 0.00468 0.00000 0.00266 0.00252 0.00275 D38 -1.00777 0.02293 0.00000 0.04081 0.04148 -0.96630 D39 3.01608 0.00044 0.00000 0.00515 0.00536 3.02144 D40 -2.92883 -0.00488 0.00000 -0.00516 -0.00521 -2.93404 D41 1.09503 -0.02737 0.00000 -0.04082 -0.04133 1.05370 D42 0.72000 -0.03350 0.00000 -0.04150 -0.04140 0.67860 D43 -2.61843 -0.01921 0.00000 -0.02702 -0.02710 -2.64552 D44 2.89983 0.00097 0.00000 0.00582 0.00598 2.90582 D45 -0.43859 0.01526 0.00000 0.02031 0.02028 -0.41831 D46 1.00193 -0.01738 0.00000 -0.00876 -0.00907 0.99286 D47 3.00116 -0.00647 0.00000 -0.00245 -0.00234 2.99882 Item Value Threshold Converged? Maximum Force 0.420013 0.000450 NO RMS Force 0.054119 0.000300 NO Maximum Displacement 0.185214 0.001800 NO RMS Displacement 0.039290 0.001200 NO Predicted change in Energy=-1.388790D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.327476 -4.391585 -1.257773 2 6 0 -9.466262 -3.221086 -1.192356 3 6 0 -10.059135 -1.931555 -1.144664 4 6 0 -11.506761 -1.793106 -1.161208 5 1 0 -7.601251 -4.338480 -1.218188 6 1 0 -10.077778 -5.024016 -0.408200 7 6 0 -8.051934 -3.337923 -1.175659 8 6 0 -9.193982 -0.852248 -0.618459 9 1 0 -11.765800 -1.172545 -2.010267 10 6 0 -7.843636 -0.932893 -1.267441 11 6 0 -7.265879 -2.209568 -1.097206 12 1 0 -9.678059 0.180200 -1.031578 13 1 0 -7.226763 -0.048348 -0.969471 14 1 0 -6.170346 -2.287443 -1.078128 15 16 0 -11.461178 -4.391156 -2.152827 16 8 0 -12.699640 -5.445024 -1.723170 17 8 0 -12.320026 -2.912439 -1.220357 18 1 0 -11.790871 -1.250250 -0.268605 19 1 0 -9.967989 -4.959134 -2.158974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454661 0.000000 3 C 2.477206 1.420092 0.000000 4 C 2.855193 2.490729 1.454325 0.000000 5 H 2.727030 2.174282 3.440914 4.662100 0.000000 6 H 1.088160 2.058983 3.179000 3.612172 2.694296 7 C 2.508992 1.419245 2.451059 3.784507 1.098198 8 C 3.771000 2.452527 1.479962 2.555139 3.879469 9 H 3.605169 3.186435 2.058657 1.083097 5.290936 10 C 4.258182 2.806133 2.433278 3.764271 3.414557 11 C 3.763026 2.423615 2.807459 4.261762 2.158559 12 H 4.623217 3.411665 2.148842 2.693491 4.976588 13 H 5.344273 3.889897 3.405804 4.625941 4.313622 14 H 4.662769 3.427506 3.905606 5.359905 2.504767 15 S 1.444438 2.504247 3.005287 2.781231 3.971821 16 O 2.636946 3.960100 4.432989 3.882687 5.241471 17 O 2.481839 2.870542 2.465662 1.384848 4.929547 18 H 3.603882 3.184544 2.056834 1.082660 5.290727 19 H 1.124058 2.051071 3.194271 3.658837 2.621401 6 7 8 9 10 6 H 0.000000 7 C 2.745168 0.000000 8 C 4.269538 2.791653 0.000000 9 H 4.499985 4.379296 2.941763 0.000000 10 C 4.739934 2.415778 1.500372 3.999075 0.000000 11 C 4.037651 1.377397 2.406055 4.707270 1.411624 12 H 5.256638 3.878432 1.212826 2.673278 2.158638 13 H 5.761995 3.397753 2.153931 4.790609 1.118811 14 H 4.817225 2.157172 3.378380 5.781088 2.161144 15 S 2.314742 3.699608 4.474185 3.236135 5.082332 16 O 2.963199 5.132330 5.882483 4.382756 6.644380 17 O 3.185283 4.289480 3.791941 1.989561 4.894782 18 H 4.146744 4.377303 2.650403 1.743575 4.084000 19 H 1.755413 2.695645 4.454075 4.194340 4.638785 11 12 13 14 15 11 C 0.000000 12 H 3.396162 0.000000 13 H 2.165345 2.462711 0.000000 14 H 1.098462 4.288995 2.478178 0.000000 15 S 4.845018 5.033290 6.179853 5.794263 0.000000 16 O 6.354979 6.422725 7.722989 7.281351 1.681972 17 O 5.104272 4.071860 5.848700 6.182993 1.947748 18 H 4.699195 2.663135 4.771464 5.772469 3.677537 19 H 3.998608 5.269520 5.748483 4.767416 1.597576 16 17 18 19 16 O 0.000000 17 O 2.609772 0.000000 18 H 4.531859 1.987136 0.000000 19 H 2.808545 3.256077 4.544471 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 -0.848549 -0.991467 0.361149 2 6 0 0.532350 -0.574516 0.173242 3 6 0 0.818721 0.806905 0.010980 4 6 0 -0.259135 1.782999 0.033950 5 1 0 1.365801 -2.580438 0.268848 6 1 0 -0.895367 -1.539686 1.299954 7 6 0 1.596253 -1.513519 0.147958 8 6 0 2.216249 1.204595 0.292125 9 1 0 -0.226635 2.327495 -0.901767 10 6 0 3.153770 0.252815 -0.390727 11 6 0 2.894395 -1.083246 -0.016098 12 1 0 2.372659 2.262158 -0.280624 13 1 0 4.206195 0.618062 -0.287112 14 1 0 3.726752 -1.799870 -0.031954 15 16 0 -1.883485 -0.418199 -0.467507 16 8 0 -3.425906 -0.457209 0.202154 17 8 0 -1.570947 1.378501 0.216532 18 1 0 -0.039793 2.489841 0.824150 19 1 0 -1.023347 -1.764097 -0.436345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3993567 0.6934924 0.5582479 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 340.2912078558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004239 -0.001085 -0.005035 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.210552633539 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0062 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 0.196707165 -0.033925706 0.115485403 2 6 0.027049773 0.058015751 0.006422975 3 6 0.067183764 -0.009013132 0.065924566 4 6 -0.017061306 0.014358333 -0.009700422 5 1 -0.000635111 0.004363478 0.003152169 6 1 -0.006485581 -0.010046674 0.027438411 7 6 -0.016318979 -0.017528689 0.003818281 8 6 -0.005823608 0.015157728 -0.172105658 9 1 -0.007566599 0.014226115 -0.015641047 10 6 -0.033503878 0.000688085 0.127745967 11 6 0.014491067 0.014718263 -0.033403364 12 1 0.015326017 -0.029159933 0.043774661 13 1 -0.003363038 -0.006094516 -0.023902864 14 1 -0.003202636 -0.001775224 -0.001010963 15 16 -0.392625078 0.003974894 -0.069521452 16 8 0.093645105 0.069430048 -0.035811338 17 8 0.010183468 -0.045602510 -0.027120793 18 1 -0.013007057 0.007264384 0.017565531 19 1 0.075006512 -0.049050694 -0.023110065 ------------------------------------------------------------------- Cartesian Forces: Max 0.392625078 RMS 0.073420871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.282669674 RMS 0.037149211 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-01 DEPred=-1.39D-01 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0509D+00 Trust test= 9.80D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07265533 RMS(Int)= 0.00960079 Iteration 2 RMS(Cart)= 0.01198568 RMS(Int)= 0.00214520 Iteration 3 RMS(Cart)= 0.00010680 RMS(Int)= 0.00214205 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00214205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74891 0.04026 0.12340 0.00000 0.12424 2.87315 R2 2.05632 0.02577 0.06863 0.00000 0.06863 2.12496 R3 2.72959 0.28267 0.27075 0.00000 0.27270 3.00229 R4 2.12416 0.06728 0.20431 0.00000 0.20431 2.32847 R5 2.68359 0.00155 0.00463 0.00000 0.00552 2.68911 R6 2.68198 -0.00941 -0.01054 0.00000 -0.01081 2.67117 R7 2.74828 0.05841 0.12323 0.00000 0.12357 2.87185 R8 2.79672 -0.04335 -0.09370 0.00000 -0.09319 2.70353 R9 2.04676 0.02222 0.04950 0.00000 0.04950 2.09626 R10 2.61698 0.02668 0.04349 0.00000 0.04273 2.65971 R11 2.04593 0.02154 0.04785 0.00000 0.04785 2.09378 R12 2.07529 -0.00436 -0.00797 0.00000 -0.00797 2.06732 R13 2.60290 0.00835 0.01684 0.00000 0.01677 2.61968 R14 2.83529 -0.05878 -0.13836 0.00000 -0.13872 2.69658 R15 2.29191 -0.04585 -0.11219 0.00000 -0.11219 2.17972 R16 2.66758 -0.00925 -0.01739 0.00000 -0.01694 2.65064 R17 2.11425 -0.01304 -0.02991 0.00000 -0.02991 2.08434 R18 2.07579 -0.00309 -0.00561 0.00000 -0.00561 2.07018 R19 3.17847 -0.12160 -0.22809 0.00000 -0.22809 2.95038 R20 3.68071 -0.03808 -0.08929 0.00000 -0.09217 3.58854 A1 1.87203 0.01564 0.00666 0.00000 0.00252 1.87455 A2 2.08553 -0.02541 -0.03553 0.00000 -0.04021 2.04532 A3 1.82657 -0.01919 -0.08425 0.00000 -0.08146 1.74511 A4 2.29704 0.00034 0.00322 0.00000 0.00041 2.29745 A5 1.83290 -0.02332 -0.08527 0.00000 -0.08958 1.74332 A6 1.32262 0.06782 0.25444 0.00000 0.25366 1.57627 A7 2.07718 -0.00401 -0.00287 0.00000 -0.00059 2.07659 A8 2.12266 -0.00198 -0.00283 0.00000 -0.00279 2.11987 A9 2.08335 0.00599 0.00570 0.00000 0.00338 2.08673 A10 2.09628 0.01702 0.03133 0.00000 0.03339 2.12967 A11 2.01542 -0.00488 -0.00133 0.00000 -0.00178 2.01364 A12 2.11356 -0.00879 -0.02069 0.00000 -0.02314 2.09042 A13 1.87709 0.00626 0.01634 0.00000 0.01589 1.89298 A14 2.10377 0.01445 0.00283 0.00000 0.00146 2.10522 A15 1.87503 -0.00476 0.01223 0.00000 0.01330 1.88833 A16 1.86415 -0.01492 -0.00953 0.00000 -0.00692 1.85723 A17 1.87157 -0.00112 -0.00824 0.00000 -0.00860 1.86297 A18 1.86124 -0.00129 -0.01535 0.00000 -0.01725 1.84399 A19 2.07546 0.00567 0.00956 0.00000 0.01013 2.08559 A20 2.09663 -0.00849 -0.01287 0.00000 -0.01423 2.08240 A21 2.11106 0.00275 0.00324 0.00000 0.00389 2.11496 A22 1.91042 0.02555 0.07008 0.00000 0.06907 1.97949 A23 1.84044 0.01190 0.04064 0.00000 0.03513 1.87556 A24 1.83138 0.01056 0.04152 0.00000 0.03639 1.86776 A25 1.94422 0.02016 0.04907 0.00000 0.04639 1.99061 A26 1.91616 0.01092 0.03171 0.00000 0.02902 1.94518 A27 2.04569 -0.00227 0.00643 0.00000 0.00338 2.04907 A28 2.09490 -0.00665 -0.01029 0.00000 -0.01182 2.08308 A29 2.10839 0.00254 0.00408 0.00000 0.00454 2.11293 A30 2.06508 0.00597 0.01100 0.00000 0.01137 2.07645 A31 2.00362 0.00527 0.00988 0.00000 0.00915 2.01278 A32 1.62047 0.00100 0.06801 0.00000 0.06776 1.68823 A33 1.59952 0.00949 0.01336 0.00000 0.01318 1.61269 A34 1.95534 0.01293 0.01685 0.00000 0.01463 1.96997 D1 -2.14475 -0.00385 -0.01402 0.00000 -0.01232 -2.15706 D2 0.99725 -0.00653 -0.01304 0.00000 -0.01061 0.98664 D3 0.77105 -0.03966 -0.12783 0.00000 -0.12355 0.64750 D4 -2.37013 -0.04233 -0.12685 0.00000 -0.12184 -2.49198 D5 2.19755 0.02436 0.11843 0.00000 0.11760 2.31515 D6 -0.94363 0.02169 0.11941 0.00000 0.11931 -0.82432 D7 -2.72357 0.01496 0.04307 0.00000 0.04130 -2.68227 D8 -1.09810 0.02630 0.08966 0.00000 0.08929 -1.00880 D9 0.12802 -0.03020 -0.10436 0.00000 -0.10456 0.02346 D10 1.75349 -0.01885 -0.05777 0.00000 -0.05657 1.69692 D11 1.83166 -0.00312 -0.00254 0.00000 -0.00064 1.83102 D12 -2.82606 0.00822 0.04404 0.00000 0.04736 -2.77870 D13 0.00017 -0.00877 0.00068 0.00000 0.00385 0.00402 D14 2.78672 -0.00097 0.02271 0.00000 0.02502 2.81174 D15 3.14137 -0.00616 -0.00028 0.00000 0.00217 -3.13965 D16 -0.35528 0.00164 0.02175 0.00000 0.02335 -0.33193 D17 0.00518 0.00835 0.01083 0.00000 0.00883 0.01401 D18 -3.12811 0.01673 0.02694 0.00000 0.02371 -3.10441 D19 -3.13600 0.00567 0.01182 0.00000 0.01055 -3.12545 D20 0.01389 0.01405 0.02793 0.00000 0.02542 0.03931 D21 -2.13712 -0.00688 0.00159 0.00000 0.00292 -2.13419 D22 0.00254 -0.01101 0.00522 0.00000 0.00889 0.01143 D23 2.13634 -0.00632 -0.00287 0.00000 -0.00192 2.13442 D24 1.37973 -0.01634 -0.02672 0.00000 -0.02422 1.35551 D25 -2.76380 -0.02047 -0.02309 0.00000 -0.01825 -2.78205 D26 -0.63000 -0.01578 -0.03118 0.00000 -0.02906 -0.65906 D27 0.81734 -0.01960 -0.06806 0.00000 -0.07043 0.74691 D28 2.77916 0.00981 0.02659 0.00000 0.02842 2.80759 D29 -2.68311 -0.00602 -0.03385 0.00000 -0.03741 -2.72052 D30 -0.72129 0.02339 0.06080 0.00000 0.06145 -0.65984 D31 -0.51117 -0.02033 -0.02594 0.00000 -0.02409 -0.53526 D32 1.63470 -0.01439 -0.00988 0.00000 -0.00732 1.62738 D33 -2.65162 -0.02322 -0.03114 0.00000 -0.02802 -2.67964 D34 -0.19285 0.00708 0.01864 0.00000 0.01768 -0.17517 D35 3.13587 -0.00518 -0.01141 0.00000 -0.01096 3.12491 D36 2.95722 0.01562 0.03509 0.00000 0.03278 2.99000 D37 0.00275 0.00336 0.00504 0.00000 0.00414 0.00689 D38 -0.96630 0.02568 0.08296 0.00000 0.08670 -0.87960 D39 3.02144 0.00287 0.01072 0.00000 0.01200 3.03344 D40 -2.93404 -0.00436 -0.01042 0.00000 -0.01075 -2.94479 D41 1.05370 -0.02717 -0.08265 0.00000 -0.08546 0.96824 D42 0.67860 -0.03027 -0.08280 0.00000 -0.08182 0.59679 D43 -2.64552 -0.01863 -0.05419 0.00000 -0.05444 -2.69996 D44 2.90582 0.00255 0.01196 0.00000 0.01293 2.91875 D45 -0.41831 0.01419 0.04057 0.00000 0.04031 -0.37800 D46 0.99286 -0.01162 -0.01814 0.00000 -0.01999 0.97287 D47 2.99882 -0.00563 -0.00468 0.00000 -0.00398 2.99484 Item Value Threshold Converged? Maximum Force 0.282670 0.000450 NO RMS Force 0.037149 0.000300 NO Maximum Displacement 0.404261 0.001800 NO RMS Displacement 0.081325 0.001200 NO Predicted change in Energy=-1.255730D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.308110 -4.462511 -1.264024 2 6 0 -9.420065 -3.229861 -1.204158 3 6 0 -10.027667 -1.943788 -1.161685 4 6 0 -11.536804 -1.764926 -1.169155 5 1 0 -7.544417 -4.324475 -1.240542 6 1 0 -10.034399 -5.116929 -0.391515 7 6 0 -8.010578 -3.335951 -1.192505 8 6 0 -9.189119 -0.884867 -0.690219 9 1 0 -11.811267 -1.132642 -2.038299 10 6 0 -7.864073 -0.933173 -1.217621 11 6 0 -7.244160 -2.185158 -1.092344 12 1 0 -9.656351 0.109344 -1.041928 13 1 0 -7.279752 -0.045547 -0.922218 14 1 0 -6.150151 -2.235233 -1.065089 15 16 0 -11.635805 -4.359288 -2.130441 16 8 0 -12.794285 -5.310159 -1.693018 17 8 0 -12.391044 -2.882924 -1.205199 18 1 0 -11.822655 -1.199475 -0.260214 19 1 0 -9.754063 -5.081035 -2.174360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520406 0.000000 3 C 2.536353 1.423014 0.000000 4 C 2.965746 2.574460 1.519718 0.000000 5 H 2.767238 2.171994 3.440991 4.742946 0.000000 6 H 1.124479 2.144486 3.265277 3.754713 2.747515 7 C 2.559865 1.413522 2.451064 3.860431 1.093981 8 C 3.792220 2.411735 1.430649 2.552549 3.852117 9 H 3.734570 3.288156 2.146541 1.109290 5.387970 10 C 4.293215 2.774179 2.388642 3.766048 3.406411 11 C 3.821466 2.416292 2.794812 4.313848 2.165363 12 H 4.623416 3.351484 2.089873 2.658041 4.915126 13 H 5.366318 3.847115 3.348388 4.597797 4.298908 14 H 4.721119 3.420667 3.889653 5.408146 2.517875 15 S 1.588744 2.653886 3.059287 2.768498 4.187193 16 O 2.661505 3.993994 4.389641 3.797943 5.360729 17 O 2.614798 2.991167 2.543506 1.407460 5.056590 18 H 3.734820 3.284195 2.142110 1.107980 5.387948 19 H 1.232174 2.116529 3.307974 3.896817 2.515340 6 7 8 9 10 6 H 0.000000 7 C 2.812351 0.000000 8 C 4.325976 2.765694 0.000000 9 H 4.663015 4.473832 2.958779 0.000000 10 C 4.785037 2.407371 1.426967 4.036538 0.000000 11 C 4.107539 1.386273 2.373884 4.781327 1.402659 12 H 5.280141 3.821165 1.153456 2.679356 2.080858 13 H 5.795572 3.381408 2.098563 4.791873 1.102985 14 H 4.883160 2.165410 3.346542 5.849024 2.157813 15 S 2.482415 3.881908 4.486882 3.232727 5.176627 16 O 3.057486 5.199218 5.795346 4.305484 6.609917 17 O 3.347632 4.403847 3.809167 2.023286 4.929011 18 H 4.308311 4.468291 2.686893 1.779377 4.081412 19 H 1.805108 2.655015 4.486610 4.454258 4.657486 11 12 13 14 15 11 C 0.000000 12 H 3.329556 0.000000 13 H 2.146659 2.384648 0.000000 14 H 1.095494 4.217940 2.468023 0.000000 15 S 5.009095 5.007172 6.248469 5.978209 0.000000 16 O 6.397681 6.296155 7.662921 7.348059 1.561272 17 O 5.195192 4.056953 5.852871 6.275976 1.898975 18 H 4.756745 2.648955 4.733685 5.822192 3.676557 19 H 3.982020 5.313379 5.748585 4.724114 2.015887 16 17 18 19 16 O 0.000000 17 O 2.508394 0.000000 18 H 4.460349 2.012477 0.000000 19 H 3.086606 3.567160 4.796826 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 -0.813503 -1.129949 0.349574 2 6 0 0.606458 -0.623752 0.151813 3 6 0 0.825648 0.774500 0.004113 4 6 0 -0.315360 1.777556 0.043118 5 1 0 1.535201 -2.586363 0.207962 6 1 0 -0.829802 -1.720692 1.306241 7 6 0 1.706530 -1.510374 0.109533 8 6 0 2.166019 1.213585 0.243625 9 1 0 -0.311466 2.351069 -0.906404 10 6 0 3.153789 0.361419 -0.334614 11 6 0 2.986912 -0.997183 -0.028342 12 1 0 2.284021 2.249844 -0.249023 13 1 0 4.166102 0.785678 -0.225981 14 1 0 3.861161 -1.657015 -0.048775 15 16 0 -1.966891 -0.388336 -0.452804 16 8 0 -3.383690 -0.455198 0.199715 17 8 0 -1.640767 1.348241 0.242934 18 1 0 -0.110526 2.503122 0.855040 19 1 0 -0.827729 -2.051426 -0.468308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3954088 0.6773513 0.5459943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2588558141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.008197 -0.001951 -0.010372 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.617014815526E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0018 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 0.142586159 -0.031764322 -0.001234801 2 6 -0.019625581 0.012076577 0.000085087 3 6 0.003222143 -0.029391831 0.052574883 4 6 0.006856550 0.007536194 -0.008057326 5 1 -0.000239749 0.003236424 0.002440090 6 1 -0.015972839 0.007148234 0.001194930 7 6 -0.013906395 -0.012165333 0.004825258 8 6 -0.022417732 0.024017748 -0.130405316 9 1 0.000272549 0.002208665 -0.002754213 10 6 0.001817866 -0.000937317 0.099125502 11 6 0.013759273 0.001046330 -0.029461406 12 1 0.003830201 -0.007303320 0.036205611 13 1 0.003542992 0.001365929 -0.020635002 14 1 -0.002361680 -0.002127939 -0.001218767 15 16 -0.184807454 0.017529521 0.010645821 16 8 0.057473638 0.036065045 -0.023141703 17 8 0.027025487 -0.028930617 -0.021330499 18 1 -0.004247644 -0.001875219 0.004108643 19 1 0.003192215 0.002265231 0.027033207 ------------------------------------------------------------------- Cartesian Forces: Max 0.184807454 RMS 0.041823689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103197366 RMS 0.016463559 Search for a local minimum. Step number 3 out of a maximum of 111 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 --- 0.01151 0.01655 0.01784 0.01807 0.01905 Eigenvalues --- 0.02061 0.02086 0.02226 0.02645 0.03422 Eigenvalues --- 0.04400 0.04923 0.06440 0.07983 0.08985 Eigenvalues --- 0.09331 0.09954 0.12420 0.12578 0.12926 Eigenvalues --- 0.13027 0.14440 0.15182 0.15801 0.15928 Eigenvalues --- 0.15999 0.19250 0.20759 0.21059 0.21459 Eigenvalues --- 0.21968 0.23501 0.23835 0.28555 0.29415 Eigenvalues --- 0.30897 0.31143 0.33645 0.33686 0.37185 Eigenvalues --- 0.37230 0.37230 0.37817 0.39450 0.39991 Eigenvalues --- 0.41218 0.42375 0.44857 0.48817 0.49568 Eigenvalues --- 0.84943 RFO step: Lambda=-9.79570955D-02 EMin= 1.15070694D-02 Quartic linear search produced a step of 0.76578. Iteration 1 RMS(Cart)= 0.06912409 RMS(Int)= 0.02036038 Iteration 2 RMS(Cart)= 0.01736549 RMS(Int)= 0.00819985 Iteration 3 RMS(Cart)= 0.00036581 RMS(Int)= 0.00819325 Iteration 4 RMS(Cart)= 0.00000365 RMS(Int)= 0.00819325 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00819325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87315 -0.01694 0.09514 -0.09315 0.00232 2.87547 R2 2.12496 -0.00712 0.05256 -0.05379 -0.00123 2.12373 R3 3.00229 0.10320 0.20883 -0.00538 0.20599 3.20828 R4 2.32847 -0.01967 0.15646 -0.14175 0.01470 2.34317 R5 2.68911 -0.00738 0.00423 -0.03115 -0.02679 2.66231 R6 2.67117 -0.00578 -0.00828 -0.00968 -0.01993 2.65124 R7 2.87185 -0.00456 0.09463 -0.08102 0.01463 2.88648 R8 2.70353 -0.01101 -0.07136 0.01299 -0.05647 2.64707 R9 2.09626 0.00335 0.03790 -0.01401 0.02390 2.12015 R10 2.65971 -0.00203 0.03272 -0.03168 0.00128 2.66100 R11 2.09378 0.00351 0.03664 -0.01267 0.02397 2.11775 R12 2.06732 -0.00313 -0.00610 -0.00628 -0.01238 2.05495 R13 2.61968 0.00719 0.01284 0.01219 0.02380 2.64347 R14 2.69658 -0.01015 -0.10622 0.04020 -0.06490 2.63168 R15 2.17972 -0.01889 -0.08591 -0.02282 -0.10874 2.07098 R16 2.65064 0.00317 -0.01297 0.02230 0.01056 2.66120 R17 2.08434 -0.00255 -0.02290 0.00688 -0.01603 2.06831 R18 2.07018 -0.00229 -0.00430 -0.00471 -0.00901 2.06117 R19 2.95038 -0.07109 -0.17467 -0.12073 -0.29540 2.65498 R20 3.58854 -0.04035 -0.07058 -0.17223 -0.24755 3.34099 A1 1.87455 0.01422 0.00193 0.04599 0.03449 1.90904 A2 2.04532 -0.01259 -0.03079 -0.00736 -0.05038 1.99494 A3 1.74511 0.00159 -0.06238 0.04657 -0.01098 1.73412 A4 2.29745 -0.00984 0.00031 -0.07825 -0.07961 2.21785 A5 1.74332 -0.00754 -0.06860 -0.00180 -0.06706 1.67625 A6 1.57627 0.02415 0.19424 0.05529 0.25019 1.82646 A7 2.07659 0.00461 -0.00045 0.02574 0.02793 2.10451 A8 2.11987 -0.00954 -0.00214 -0.04352 -0.04173 2.07813 A9 2.08673 0.00493 0.00259 0.01776 0.01375 2.10049 A10 2.12967 0.00815 0.02557 0.00504 0.03235 2.16201 A11 2.01364 0.00118 -0.00136 0.03098 0.02697 2.04061 A12 2.09042 -0.00707 -0.01772 -0.01627 -0.03744 2.05298 A13 1.89298 0.00291 0.01217 0.00597 0.01770 1.91068 A14 2.10522 0.00082 0.00112 -0.02907 -0.03010 2.07513 A15 1.88833 -0.00102 0.01019 0.00661 0.01775 1.90609 A16 1.85723 -0.00317 -0.00530 0.01630 0.01556 1.87279 A17 1.86297 0.00084 -0.00658 0.01283 0.00577 1.86874 A18 1.84399 -0.00041 -0.01321 -0.00825 -0.02477 1.81922 A19 2.08559 0.00114 0.00776 -0.00768 0.00316 2.08875 A20 2.08240 0.00048 -0.01090 0.02718 0.00941 2.09181 A21 2.11496 -0.00171 0.00298 -0.01988 -0.01344 2.10152 A22 1.97949 0.01336 0.05289 0.07718 0.10255 2.08204 A23 1.87556 0.01350 0.02690 0.13153 0.11953 1.99510 A24 1.86776 0.01311 0.02786 0.13612 0.12758 1.99534 A25 1.99061 0.00877 0.03553 0.05247 0.06835 2.05897 A26 1.94518 0.01236 0.02222 0.09058 0.09552 2.04070 A27 2.04907 0.00022 0.00259 0.03990 0.02241 2.07149 A28 2.08308 -0.00444 -0.00905 0.00686 -0.00790 2.07518 A29 2.11293 0.00072 0.00347 -0.00933 -0.00441 2.10852 A30 2.07645 0.00471 0.00870 0.00951 0.01974 2.09619 A31 2.01278 -0.00226 0.00701 -0.02692 -0.02228 1.99050 A32 1.68823 -0.00063 0.05189 0.02752 0.08076 1.76898 A33 1.61269 0.00848 0.01009 0.03022 0.04286 1.65556 A34 1.96997 0.00795 0.01120 0.02885 0.03605 2.00602 D1 -2.15706 0.00322 -0.00943 0.03344 0.02977 -2.12729 D2 0.98664 0.00230 -0.00813 0.03982 0.03873 1.02537 D3 0.64750 -0.01858 -0.09461 -0.08010 -0.16870 0.47880 D4 -2.49198 -0.01950 -0.09331 -0.07372 -0.15974 -2.65172 D5 2.31515 0.00711 0.09006 0.00648 0.09804 2.41319 D6 -0.82432 0.00618 0.09136 0.01286 0.10699 -0.71733 D7 -2.68227 0.00650 0.03163 0.02915 0.05626 -2.62600 D8 -1.00880 0.01531 0.06838 0.07188 0.13882 -0.86998 D9 0.02346 -0.01633 -0.08007 -0.08265 -0.15551 -0.13205 D10 1.69692 -0.00752 -0.04332 -0.03992 -0.07296 1.62397 D11 1.83102 -0.00660 -0.00049 -0.05169 -0.05188 1.77914 D12 -2.77870 0.00221 0.03627 -0.00896 0.03068 -2.74803 D13 0.00402 -0.00241 0.00295 0.00342 0.00998 0.01400 D14 2.81174 0.00348 0.01916 0.06501 0.08716 2.89890 D15 -3.13965 -0.00152 0.00166 -0.00292 0.00084 -3.13881 D16 -0.33193 0.00437 0.01788 0.05868 0.07802 -0.25391 D17 0.01401 0.00347 0.00676 0.00744 0.01032 0.02434 D18 -3.10441 0.00785 0.01815 0.02676 0.03740 -3.06701 D19 -3.12545 0.00254 0.00808 0.01385 0.01924 -3.10621 D20 0.03931 0.00692 0.01947 0.03316 0.04632 0.08563 D21 -2.13419 -0.00073 0.00224 0.02771 0.03096 -2.10324 D22 0.01143 -0.00184 0.00681 0.03332 0.04508 0.05652 D23 2.13442 -0.00270 -0.00147 0.00602 0.00467 2.13909 D24 1.35551 -0.00857 -0.01855 -0.04544 -0.05878 1.29673 D25 -2.78205 -0.00968 -0.01398 -0.03983 -0.04465 -2.82670 D26 -0.65906 -0.01054 -0.02226 -0.06713 -0.08506 -0.74412 D27 0.74691 -0.02133 -0.05394 -0.20622 -0.26946 0.47745 D28 2.80759 0.01164 0.02177 0.09426 0.12212 2.92971 D29 -2.72052 -0.01250 -0.02864 -0.14201 -0.18385 -2.90437 D30 -0.65984 0.02047 0.04706 0.15847 0.20773 -0.45211 D31 -0.53526 -0.01063 -0.01845 -0.03998 -0.05599 -0.59125 D32 1.62738 -0.00887 -0.00561 -0.03875 -0.04040 1.58698 D33 -2.67964 -0.00947 -0.02146 -0.02088 -0.03836 -2.71800 D34 -0.17517 0.00435 0.01354 0.03383 0.04659 -0.12858 D35 3.12491 -0.00330 -0.00839 -0.01870 -0.02472 3.10019 D36 2.99000 0.00877 0.02510 0.05330 0.07364 3.06364 D37 0.00689 0.00111 0.00317 0.00077 0.00233 0.00922 D38 -0.87960 0.02920 0.06639 0.27240 0.35180 -0.52780 D39 3.03344 0.00700 0.00919 0.06438 0.07681 3.11025 D40 -2.94479 -0.00385 -0.00824 -0.02432 -0.03517 -2.97996 D41 0.96824 -0.02604 -0.06544 -0.23235 -0.31016 0.65808 D42 0.59679 -0.02429 -0.06265 -0.19304 -0.25166 0.34513 D43 -2.69996 -0.01714 -0.04169 -0.14334 -0.18305 -2.88301 D44 2.91875 0.00523 0.00990 0.05201 0.06263 2.98138 D45 -0.37800 0.01238 0.03087 0.10171 0.13124 -0.24676 D46 0.97287 -0.00413 -0.01531 -0.00151 -0.01924 0.95363 D47 2.99484 -0.00520 -0.00305 -0.02133 -0.02128 2.97356 Item Value Threshold Converged? Maximum Force 0.103197 0.000450 NO RMS Force 0.016464 0.000300 NO Maximum Displacement 0.311282 0.001800 NO RMS Displacement 0.079043 0.001200 NO Predicted change in Energy=-8.640994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.255178 -4.502203 -1.314480 2 6 0 -9.417895 -3.233575 -1.244414 3 6 0 -10.036050 -1.968353 -1.200636 4 6 0 -11.549177 -1.759616 -1.200986 5 1 0 -7.553015 -4.319897 -1.304951 6 1 0 -10.009049 -5.160382 -0.437433 7 6 0 -8.018955 -3.339665 -1.237483 8 6 0 -9.230439 -0.881148 -0.838518 9 1 0 -11.841483 -1.143062 -2.091580 10 6 0 -7.862530 -0.931517 -1.094827 11 6 0 -7.234366 -2.191849 -1.083330 12 1 0 -9.687544 0.098602 -1.017900 13 1 0 -7.274681 -0.048993 -0.823673 14 1 0 -6.146789 -2.260623 -1.037156 15 16 0 -11.773296 -4.297856 -2.046542 16 8 0 -12.761817 -5.174619 -1.569038 17 8 0 -12.391686 -2.887667 -1.177807 18 1 0 -11.841475 -1.178587 -0.288374 19 1 0 -9.589340 -5.137586 -2.145404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521634 0.000000 3 C 2.545854 1.408835 0.000000 4 C 3.034650 2.591680 1.527457 0.000000 5 H 2.708322 2.159059 3.421418 4.747121 0.000000 6 H 1.123828 2.171006 3.282112 3.810540 2.736988 7 C 2.521530 1.402974 2.439370 3.867862 1.087430 8 C 3.793240 2.394536 1.400769 2.505920 3.854387 9 H 3.795271 3.310848 2.175885 1.121936 5.394629 10 C 4.303813 2.782266 2.410480 3.779998 3.408969 11 C 3.810049 2.424653 2.813031 4.338003 2.163155 12 H 4.645167 3.350734 2.104080 2.636697 4.915459 13 H 5.381016 3.861599 3.383963 4.619515 4.306938 14 H 4.688331 3.419024 3.903652 5.428043 2.507946 15 S 1.697750 2.706292 3.026576 2.684745 4.284998 16 O 2.607716 3.880058 4.224413 3.642555 5.285064 17 O 2.681432 2.994582 2.528771 1.408140 5.047790 18 H 3.823043 3.318241 2.171523 1.120666 5.412221 19 H 1.239954 2.113394 3.337090 4.017906 2.349808 6 7 8 9 10 6 H 0.000000 7 C 2.813461 0.000000 8 C 4.367946 2.769689 0.000000 9 H 4.715175 4.490687 2.907974 0.000000 10 C 4.787798 2.417436 1.392626 4.107351 0.000000 11 C 4.114394 1.398866 2.400454 4.831361 1.408247 12 H 5.300681 3.828065 1.095916 2.708131 2.097078 13 H 5.809668 3.399074 2.125487 4.864181 1.094504 14 H 4.866757 2.170131 3.383978 5.898330 2.171087 15 S 2.538847 3.958255 4.427113 3.155852 5.247102 16 O 2.976316 5.096246 5.606976 4.168156 6.498600 17 O 3.374958 4.396435 3.759617 2.044836 4.934233 18 H 4.385738 4.492519 2.684890 1.803556 4.067359 19 H 1.758931 2.554007 4.466993 4.585986 4.666541 11 12 13 14 15 11 C 0.000000 12 H 3.356863 0.000000 13 H 2.158906 2.425163 0.000000 14 H 1.090727 4.254792 2.491791 0.000000 15 S 5.095579 4.973661 6.307597 6.068505 0.000000 16 O 6.299646 6.128766 7.545613 7.247956 1.404955 17 O 5.204906 4.031843 5.862356 6.277874 1.767976 18 H 4.783734 2.608226 4.734780 5.844735 3.581290 19 H 3.918070 5.357105 5.744423 4.621286 2.341919 16 17 18 19 16 O 0.000000 17 O 2.349512 0.000000 18 H 4.295975 2.003691 0.000000 19 H 3.224620 3.721763 4.918775 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 -0.761172 -1.252178 0.262522 2 6 0 0.623904 -0.644268 0.097049 3 6 0 0.785227 0.750434 -0.019564 4 6 0 -0.370673 1.747915 0.025755 5 1 0 1.599612 -2.570259 0.106417 6 1 0 -0.795911 -1.847128 1.215315 7 6 0 1.739651 -1.493438 0.048529 8 6 0 2.083681 1.253523 0.132329 9 1 0 -0.398446 2.331983 -0.931759 10 6 0 3.170237 0.441469 -0.182900 11 6 0 3.026800 -0.949111 -0.012970 12 1 0 2.200040 2.300575 -0.169621 13 1 0 4.166052 0.883553 -0.078726 14 1 0 3.906600 -1.593808 -0.012502 15 16 0 -2.014947 -0.328432 -0.413568 16 8 0 -3.249708 -0.473138 0.240896 17 8 0 -1.673657 1.269220 0.262278 18 1 0 -0.192204 2.481781 0.853692 19 1 0 -0.645603 -2.226522 -0.495622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4447085 0.6860517 0.5502525 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 339.8338326819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.008363 -0.001236 -0.008352 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198730945286E-01 A.U. after 18 cycles NFock= 17 Conv=0.86D-08 -V/T= 0.9994 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 0.099599364 -0.020634367 -0.024294601 2 6 -0.025179187 -0.007562819 -0.001374693 3 6 -0.014672811 -0.020924201 0.032880525 4 6 0.008768959 0.011048162 -0.004565614 5 1 0.001428889 0.000322285 0.000982984 6 1 -0.015677596 0.009756248 -0.002099084 7 6 0.003315121 0.002621600 0.007091462 8 6 -0.008646508 0.019399755 -0.071857095 9 1 0.002249270 -0.003082764 0.002920254 10 6 0.015924427 -0.011360573 0.056250306 11 6 -0.002003162 0.001607675 -0.018158124 12 1 -0.003242109 0.005923373 0.020188989 13 1 0.002182388 0.001324805 -0.012443714 14 1 -0.001726953 -0.000602394 -0.001199054 15 16 -0.009116452 0.051498990 -0.022764155 16 8 -0.040212554 -0.049514251 0.016522218 17 8 0.014840372 -0.000563410 -0.003422814 18 1 -0.000431378 -0.003727039 -0.001750430 19 1 -0.027400079 0.014468925 0.027092637 ------------------------------------------------------------------- Cartesian Forces: Max 0.099599364 RMS 0.024307439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064808253 RMS 0.010344217 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.16D-02 DEPred=-8.64D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0847D+00 Trust test= 9.44D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00790 0.01512 0.01695 0.01746 0.01804 Eigenvalues --- 0.01928 0.02028 0.02074 0.02179 0.02228 Eigenvalues --- 0.04250 0.04964 0.06045 0.07939 0.08657 Eigenvalues --- 0.09055 0.11690 0.12569 0.12750 0.12939 Eigenvalues --- 0.13550 0.14393 0.15520 0.15918 0.15972 Eigenvalues --- 0.16122 0.20216 0.21131 0.21592 0.21817 Eigenvalues --- 0.21998 0.23778 0.24162 0.28696 0.30862 Eigenvalues --- 0.31143 0.33635 0.33672 0.36956 0.37175 Eigenvalues --- 0.37230 0.37513 0.39105 0.39987 0.40586 Eigenvalues --- 0.41567 0.42829 0.44413 0.48872 0.49592 Eigenvalues --- 0.76264 RFO step: Lambda=-4.80905141D-02 EMin= 7.89755997D-03 Quartic linear search produced a step of 0.18742. Iteration 1 RMS(Cart)= 0.04676175 RMS(Int)= 0.01168803 Iteration 2 RMS(Cart)= 0.00738652 RMS(Int)= 0.00540812 Iteration 3 RMS(Cart)= 0.00015831 RMS(Int)= 0.00540643 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00540643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87547 -0.01578 0.00043 -0.02307 -0.02274 2.85273 R2 2.12373 -0.01079 -0.00023 -0.02072 -0.02095 2.10278 R3 3.20828 0.03724 0.03861 0.00894 0.04795 3.25623 R4 2.34317 -0.04028 0.00276 -0.08629 -0.08353 2.25964 R5 2.66231 -0.00038 -0.00502 0.00121 -0.00419 2.65813 R6 2.65124 0.00439 -0.00374 0.01184 0.00642 2.65766 R7 2.88648 -0.01331 0.00274 -0.02806 -0.02501 2.86147 R8 2.64707 0.01033 -0.01058 0.02965 0.02047 2.66754 R9 2.12015 -0.00460 0.00448 -0.01095 -0.00647 2.11368 R10 2.66100 -0.00047 0.00024 -0.00037 0.00019 2.66119 R11 2.11775 -0.00325 0.00449 -0.00778 -0.00328 2.11447 R12 2.05495 0.00026 -0.00232 0.00196 -0.00036 2.05459 R13 2.64347 -0.00278 0.00446 -0.00821 -0.00504 2.63843 R14 2.63168 0.00941 -0.01216 0.02449 0.01392 2.64560 R15 2.07098 0.00334 -0.02038 0.01743 -0.00295 2.06803 R16 2.66120 -0.00487 0.00198 -0.01401 -0.01152 2.64968 R17 2.06831 -0.00084 -0.00300 -0.00277 -0.00578 2.06254 R18 2.06117 -0.00173 -0.00169 -0.00373 -0.00542 2.05576 R19 2.65498 0.06481 -0.05536 0.21082 0.15546 2.81044 R20 3.34099 -0.00360 -0.04640 0.01089 -0.03646 3.30453 A1 1.90904 0.00595 0.00646 0.00772 0.00844 1.91749 A2 1.99494 -0.00144 -0.00944 0.01851 0.00413 1.99907 A3 1.73412 0.01029 -0.00206 0.05996 0.05741 1.79154 A4 2.21785 -0.01074 -0.01492 -0.07032 -0.08541 2.13243 A5 1.67625 0.00308 -0.01257 0.02570 0.01492 1.69118 A6 1.82646 -0.00084 0.04689 -0.00201 0.04447 1.87093 A7 2.10451 0.00618 0.00523 0.01896 0.02539 2.12990 A8 2.07813 -0.00381 -0.00782 -0.01257 -0.01826 2.05988 A9 2.10049 -0.00236 0.00258 -0.00641 -0.00718 2.09330 A10 2.16201 0.00225 0.00606 -0.00134 0.00389 2.16590 A11 2.04061 0.00178 0.00505 0.01874 0.02258 2.06318 A12 2.05298 -0.00316 -0.00702 -0.00324 -0.01174 2.04125 A13 1.91068 0.00219 0.00332 0.00679 0.00995 1.92063 A14 2.07513 -0.00255 -0.00564 -0.01761 -0.02355 2.05158 A15 1.90609 -0.00060 0.00333 0.00472 0.00801 1.91409 A16 1.87279 0.00005 0.00292 0.00559 0.00940 1.88218 A17 1.86874 0.00090 0.00108 0.00770 0.00864 1.87738 A18 1.81922 0.00023 -0.00464 -0.00534 -0.01072 1.80850 A19 2.08875 -0.00024 0.00059 -0.00138 0.00130 2.09005 A20 2.09181 0.00366 0.00176 0.01642 0.01389 2.10570 A21 2.10152 -0.00342 -0.00252 -0.01500 -0.01533 2.08619 A22 2.08204 -0.00049 0.01922 0.03039 0.02528 2.10732 A23 1.99510 0.00677 0.02240 0.07646 0.07045 2.06555 A24 1.99534 0.00626 0.02391 0.07197 0.06813 2.06347 A25 2.05897 0.00165 0.01281 0.02374 0.02438 2.08335 A26 2.04070 0.00511 0.01790 0.04087 0.04599 2.08669 A27 2.07149 -0.00038 0.00420 0.02341 0.01363 2.08512 A28 2.07518 0.00271 -0.00148 0.01581 0.01162 2.08680 A29 2.10852 -0.00200 -0.00083 -0.00864 -0.00883 2.09970 A30 2.09619 -0.00050 0.00370 -0.00449 -0.00016 2.09603 A31 1.99050 -0.00287 -0.00418 -0.01384 -0.01884 1.97166 A32 1.76898 -0.00884 0.01513 -0.01599 -0.00063 1.76836 A33 1.65556 0.01268 0.00803 0.05212 0.06132 1.71688 A34 2.00602 0.00826 0.00676 0.02874 0.03432 2.04034 D1 -2.12729 0.00724 0.00558 0.04503 0.05285 -2.07444 D2 1.02537 0.00690 0.00726 0.04751 0.05730 1.08267 D3 0.47880 -0.00558 -0.03162 -0.04460 -0.07583 0.40297 D4 -2.65172 -0.00592 -0.02994 -0.04212 -0.07139 -2.72311 D5 2.41319 -0.00143 0.01837 -0.00773 0.01120 2.42439 D6 -0.71733 -0.00177 0.02005 -0.00525 0.01565 -0.70168 D7 -2.62600 0.00085 0.01054 0.01290 0.02217 -2.60383 D8 -0.86998 0.01003 0.02602 0.06007 0.08557 -0.78441 D9 -0.13205 -0.00777 -0.02915 -0.05912 -0.08474 -0.21679 D10 1.62397 0.00141 -0.01367 -0.01195 -0.02134 1.60263 D11 1.77914 -0.01017 -0.00972 -0.06411 -0.07474 1.70440 D12 -2.74803 -0.00099 0.00575 -0.01694 -0.01134 -2.75937 D13 0.01400 0.00023 0.00187 0.00880 0.01064 0.02463 D14 2.89890 0.00377 0.01634 0.07320 0.09017 2.98907 D15 -3.13881 0.00058 0.00016 0.00625 0.00605 -3.13276 D16 -0.25391 0.00412 0.01462 0.07064 0.08558 -0.16833 D17 0.02434 0.00077 0.00193 0.00402 0.00505 0.02938 D18 -3.06701 0.00080 0.00701 0.00331 0.00869 -3.05831 D19 -3.10621 0.00037 0.00361 0.00633 0.00918 -3.09703 D20 0.08563 0.00040 0.00868 0.00563 0.01282 0.09846 D21 -2.10324 0.00080 0.00580 0.02931 0.03507 -2.06817 D22 0.05652 0.00081 0.00845 0.02923 0.03824 0.09476 D23 2.13909 -0.00119 0.00088 0.01346 0.01404 2.15314 D24 1.29673 -0.00344 -0.01102 -0.03848 -0.04819 1.24854 D25 -2.82670 -0.00343 -0.00837 -0.03857 -0.04501 -2.87171 D26 -0.74412 -0.00543 -0.01594 -0.05434 -0.06921 -0.81334 D27 0.47745 -0.01323 -0.05050 -0.18900 -0.24300 0.23445 D28 2.92971 0.00705 0.02289 0.09235 0.11664 3.04635 D29 -2.90437 -0.00916 -0.03446 -0.12871 -0.16724 -3.07160 D30 -0.45211 0.01113 0.03893 0.15263 0.19240 -0.25971 D31 -0.59125 -0.00641 -0.01049 -0.03270 -0.04251 -0.63377 D32 1.58698 -0.00531 -0.00757 -0.03183 -0.03860 1.54838 D33 -2.71800 -0.00417 -0.00719 -0.02327 -0.02990 -2.74790 D34 -0.12858 0.00278 0.00873 0.03237 0.04088 -0.08770 D35 3.10019 0.00002 -0.00463 -0.00272 -0.00710 3.09308 D36 3.06364 0.00271 0.01380 0.03125 0.04403 3.10767 D37 0.00922 -0.00005 0.00044 -0.00384 -0.00395 0.00527 D38 -0.52780 0.01712 0.06593 0.23133 0.30107 -0.22673 D39 3.11025 0.00415 0.01440 0.04410 0.05799 -3.11495 D40 -2.97996 -0.00335 -0.00659 -0.05172 -0.05904 -3.03901 D41 0.65808 -0.01633 -0.05813 -0.23895 -0.30212 0.35596 D42 0.34513 -0.01099 -0.04717 -0.14885 -0.19497 0.15016 D43 -2.88301 -0.00833 -0.03431 -0.11423 -0.14753 -3.03054 D44 2.98138 0.00381 0.01174 0.04677 0.05723 3.03861 D45 -0.24676 0.00647 0.02460 0.08139 0.10467 -0.14209 D46 0.95363 -0.00299 -0.00361 -0.01214 -0.01584 0.93779 D47 2.97356 -0.00431 -0.00399 -0.01581 -0.01861 2.95495 Item Value Threshold Converged? Maximum Force 0.064808 0.000450 NO RMS Force 0.010344 0.000300 NO Maximum Displacement 0.211797 0.001800 NO RMS Displacement 0.049956 0.001200 NO Predicted change in Energy=-3.715305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.228989 -4.504199 -1.366268 2 6 0 -9.428196 -3.228038 -1.271250 3 6 0 -10.042646 -1.963831 -1.218204 4 6 0 -11.541373 -1.747745 -1.218861 5 1 0 -7.553015 -4.303547 -1.338290 6 1 0 -10.028346 -5.143505 -0.477886 7 6 0 -8.025461 -3.327850 -1.255218 8 6 0 -9.234262 -0.840033 -0.942148 9 1 0 -11.842916 -1.155514 -2.118528 10 6 0 -7.838507 -0.930196 -1.003089 11 6 0 -7.233287 -2.193268 -1.069319 12 1 0 -9.691360 0.153148 -0.989728 13 1 0 -7.231424 -0.055910 -0.761571 14 1 0 -6.150609 -2.282980 -1.012775 15 16 0 -11.812315 -4.308690 -2.017425 16 8 0 -12.789827 -5.286697 -1.469890 17 8 0 -12.363970 -2.889140 -1.158097 18 1 0 -11.837679 -1.160917 -0.313413 19 1 0 -9.600582 -5.149685 -2.152571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509598 0.000000 3 C 2.551493 1.406620 0.000000 4 C 3.056489 2.580606 1.514225 0.000000 5 H 2.683632 2.162757 3.418619 4.738501 0.000000 6 H 1.112741 2.158384 3.264751 3.790710 2.751924 7 C 2.500334 1.406373 2.435355 3.854827 1.087240 8 C 3.820403 2.418364 1.411600 2.494649 3.870330 9 H 3.792670 3.293039 2.169085 1.118510 5.377930 10 C 4.315067 2.806973 2.443952 3.798179 3.401965 11 C 3.795104 2.434984 2.822641 4.333643 2.151243 12 H 4.703372 3.403076 2.158055 2.662413 4.955416 13 H 5.397993 3.892040 3.428067 4.652643 4.298656 14 H 4.657463 3.420895 3.910500 5.421189 2.481007 15 S 1.723122 2.721876 3.044478 2.696210 4.313106 16 O 2.679726 3.946910 4.318772 3.761095 5.329925 17 O 2.685125 2.957435 2.499671 1.408240 5.017798 18 H 3.856673 3.316029 2.164593 1.118928 5.411547 19 H 1.195750 2.121125 3.349347 4.026373 2.360409 6 7 8 9 10 6 H 0.000000 7 C 2.812899 0.000000 8 C 4.400679 2.783603 0.000000 9 H 4.678508 4.476305 2.878971 0.000000 10 C 4.777364 2.418112 1.399991 4.162963 0.000000 11 C 4.106829 1.396199 2.418950 4.840087 1.402152 12 H 5.331985 3.868210 1.094354 2.759705 2.146364 13 H 5.812647 3.402906 2.158429 4.931158 1.091447 14 H 4.848252 2.160000 3.405290 5.907303 2.163127 15 S 2.499928 3.985382 4.453555 3.154944 5.313591 16 O 2.937746 5.155808 5.717812 4.287662 6.611549 17 O 3.316623 4.361715 3.747071 2.049240 4.933690 18 H 4.377413 4.485042 2.697416 1.805130 4.064758 19 H 1.728464 2.570084 4.491371 4.580679 4.714902 11 12 13 14 15 11 C 0.000000 12 H 3.399136 0.000000 13 H 2.159401 2.479324 0.000000 14 H 1.087859 4.297926 2.488193 0.000000 15 S 5.132388 5.046048 6.375568 6.096535 0.000000 16 O 6.372197 6.278771 7.665422 7.301403 1.487220 17 O 5.178419 4.052987 5.876006 6.244550 1.748682 18 H 4.778867 2.605926 4.758095 5.838741 3.579494 19 H 3.939279 5.429592 5.787428 4.628115 2.370084 16 17 18 19 16 O 0.000000 17 O 2.454964 0.000000 18 H 4.389316 1.994299 0.000000 19 H 3.264369 3.706124 4.929237 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 -0.755674 -1.264273 0.185477 2 6 0 0.614071 -0.641767 0.062305 3 6 0 0.795365 0.749892 -0.032553 4 6 0 -0.333914 1.757813 0.008731 5 1 0 1.582081 -2.575789 0.056206 6 1 0 -0.831565 -1.824542 1.143877 7 6 0 1.728421 -1.498906 0.024578 8 6 0 2.109966 1.258354 0.044276 9 1 0 -0.368811 2.333890 -0.949383 10 6 0 3.214719 0.406120 -0.070591 11 6 0 3.024819 -0.980684 0.011513 12 1 0 2.263235 2.329434 -0.119752 13 1 0 4.222437 0.816173 0.016689 14 1 0 3.883214 -1.648763 0.027852 15 16 0 -2.042774 -0.285304 -0.409623 16 8 0 -3.322319 -0.505143 0.315815 17 8 0 -1.630382 1.273038 0.268161 18 1 0 -0.155670 2.489429 0.836359 19 1 0 -0.675572 -2.217416 -0.532102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4348644 0.6744053 0.5415936 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6094168084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002521 -0.000151 0.004552 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524020208850E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9985 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 0.067549625 -0.015591083 -0.016916866 2 6 -0.014497565 -0.002184741 -0.002349727 3 6 0.000225850 -0.003518088 0.021849975 4 6 0.006988281 0.007363435 -0.005149677 5 1 0.000725775 -0.000611239 0.000256607 6 1 -0.010798959 0.005225899 0.002924210 7 6 0.001403392 0.001552259 0.005900284 8 6 0.002051938 0.003598457 -0.037354933 9 1 0.001130253 -0.002398174 0.001820048 10 6 -0.003956464 -0.005003278 0.027127782 11 6 -0.003067987 0.001135532 -0.009084038 12 1 -0.000293760 -0.001046556 0.009614910 13 1 -0.000362193 0.000542573 -0.006673344 14 1 0.000323769 -0.000236077 -0.000621561 15 16 -0.047689662 0.001466975 -0.000359419 16 8 0.017166233 0.008358464 -0.006065547 17 8 0.004591206 -0.006959285 -0.000682890 18 1 -0.001047319 -0.002724481 -0.000924054 19 1 -0.020442412 0.011029408 0.016688236 ------------------------------------------------------------------- Cartesian Forces: Max 0.067549625 RMS 0.014589054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027670898 RMS 0.005336966 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.25D-02 DEPred=-3.72D-02 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 1.4270D+00 2.2193D+00 Trust test= 8.76D-01 RLast= 7.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.01167 0.01573 0.01664 0.01797 Eigenvalues --- 0.01940 0.02037 0.02058 0.02213 0.02703 Eigenvalues --- 0.04144 0.04563 0.05581 0.07913 0.08594 Eigenvalues --- 0.09009 0.11974 0.12154 0.12750 0.12866 Eigenvalues --- 0.14922 0.15160 0.15661 0.15952 0.15991 Eigenvalues --- 0.16069 0.20245 0.21482 0.21836 0.21900 Eigenvalues --- 0.22383 0.24015 0.24426 0.28794 0.30838 Eigenvalues --- 0.31206 0.33634 0.33671 0.35564 0.37084 Eigenvalues --- 0.37230 0.37443 0.38893 0.40177 0.41227 Eigenvalues --- 0.41848 0.43212 0.48815 0.49452 0.52127 Eigenvalues --- 0.68228 RFO step: Lambda=-1.99821049D-02 EMin= 6.10546463D-03 Quartic linear search produced a step of 0.60143. Iteration 1 RMS(Cart)= 0.04251297 RMS(Int)= 0.01130362 Iteration 2 RMS(Cart)= 0.00567640 RMS(Int)= 0.00586528 Iteration 3 RMS(Cart)= 0.00009478 RMS(Int)= 0.00586426 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00586426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85273 -0.00961 -0.01368 -0.01256 -0.02621 2.82652 R2 2.10278 -0.00262 -0.01260 0.00076 -0.01184 2.09094 R3 3.25623 0.02559 0.02884 0.06087 0.08992 3.34615 R4 2.25964 -0.02767 -0.05024 -0.06982 -0.12006 2.13958 R5 2.65813 -0.00247 -0.00252 -0.01121 -0.01412 2.64400 R6 2.65766 0.00031 0.00386 -0.00068 0.00089 2.65855 R7 2.86147 -0.00555 -0.01504 -0.00632 -0.02089 2.84058 R8 2.66754 -0.00426 0.01231 -0.03086 -0.01700 2.65053 R9 2.11368 -0.00304 -0.00389 -0.00487 -0.00876 2.10492 R10 2.66119 0.00139 0.00011 0.00791 0.00838 2.66957 R11 2.11447 -0.00190 -0.00198 -0.00100 -0.00298 2.11149 R12 2.05459 0.00084 -0.00022 0.00271 0.00249 2.05708 R13 2.63843 -0.00272 -0.00303 -0.00511 -0.00969 2.62875 R14 2.64560 -0.00563 0.00837 -0.04501 -0.03430 2.61130 R15 2.06803 -0.00125 -0.00178 -0.01903 -0.02081 2.04722 R16 2.64968 -0.00224 -0.00693 -0.00790 -0.01406 2.63563 R17 2.06254 -0.00124 -0.00347 -0.00880 -0.01227 2.05027 R18 2.05576 0.00031 -0.00326 0.00109 -0.00217 2.05359 R19 2.81044 -0.01901 0.09350 -0.11857 -0.02507 2.78536 R20 3.30453 -0.00690 -0.02193 -0.04889 -0.07210 3.23243 A1 1.91749 0.00423 0.00508 0.01506 0.00883 1.92632 A2 1.99907 -0.00215 0.00249 -0.00583 -0.00986 1.98921 A3 1.79154 0.00766 0.03453 0.06676 0.09947 1.89100 A4 2.13243 -0.00725 -0.05137 -0.08147 -0.13411 1.99832 A5 1.69118 0.00345 0.00898 0.04151 0.05083 1.74201 A6 1.87093 -0.00249 0.02674 0.00216 0.02687 1.89780 A7 2.12990 0.00293 0.01527 0.01201 0.02918 2.15908 A8 2.05988 -0.00110 -0.01098 -0.00232 -0.01162 2.04826 A9 2.09330 -0.00182 -0.00432 -0.00959 -0.01751 2.07579 A10 2.16590 0.00117 0.00234 0.00148 0.00156 2.16746 A11 2.06318 0.00220 0.01358 0.01931 0.03052 2.09370 A12 2.04125 -0.00298 -0.00706 -0.01000 -0.02040 2.02084 A13 1.92063 0.00161 0.00599 0.01019 0.01589 1.93653 A14 2.05158 0.00030 -0.01416 -0.00781 -0.02185 2.02973 A15 1.91409 -0.00052 0.00481 0.00923 0.01357 1.92766 A16 1.88218 -0.00092 0.00565 -0.00145 0.00482 1.88700 A17 1.87738 0.00069 0.00520 0.00813 0.01301 1.89039 A18 1.80850 -0.00127 -0.00645 -0.01840 -0.02555 1.78295 A19 2.09005 0.00078 0.00078 0.00670 0.00930 2.09934 A20 2.10570 -0.00066 0.00835 -0.00568 -0.00185 2.10385 A21 2.08619 -0.00009 -0.00922 0.00118 -0.00622 2.07997 A22 2.10732 0.00026 0.01521 0.00574 -0.00345 2.10387 A23 2.06555 0.00110 0.04237 0.01309 0.02566 2.09121 A24 2.06347 0.00106 0.04097 0.01347 0.02464 2.08811 A25 2.08335 0.00080 0.01466 0.00738 0.01040 2.09374 A26 2.08669 0.00026 0.02766 0.00341 0.01516 2.10185 A27 2.08512 0.00037 0.00820 0.01018 0.00241 2.08753 A28 2.08680 0.00058 0.00699 0.00223 0.00776 2.09456 A29 2.09970 -0.00055 -0.00531 -0.00280 -0.00790 2.09180 A30 2.09603 0.00000 -0.00010 0.00067 0.00078 2.09681 A31 1.97166 -0.00724 -0.01133 -0.07026 -0.08218 1.88948 A32 1.76836 -0.00395 -0.00038 0.00127 0.00130 1.76966 A33 1.71688 0.00450 0.03688 0.01844 0.05718 1.77406 A34 2.04034 0.00140 0.02064 0.00503 0.02346 2.06380 D1 -2.07444 0.00581 0.03179 0.07499 0.11032 -1.96412 D2 1.08267 0.00559 0.03446 0.06789 0.10602 1.18868 D3 0.40297 -0.00325 -0.04561 -0.04448 -0.08984 0.31313 D4 -2.72311 -0.00347 -0.04294 -0.05158 -0.09415 -2.81725 D5 2.42439 -0.00252 0.00674 -0.00353 0.00383 2.42822 D6 -0.70168 -0.00274 0.00941 -0.01063 -0.00047 -0.70216 D7 -2.60383 0.00204 0.01333 0.03766 0.04825 -2.55558 D8 -0.78441 0.00293 0.05146 0.03706 0.08690 -0.69751 D9 -0.21679 -0.00312 -0.05097 -0.05250 -0.09769 -0.31448 D10 1.60263 -0.00223 -0.01284 -0.05310 -0.05904 1.54359 D11 1.70440 -0.00461 -0.04495 -0.04212 -0.08810 1.61629 D12 -2.75937 -0.00372 -0.00682 -0.04272 -0.04946 -2.80883 D13 0.02463 0.00016 0.00640 -0.00055 0.00553 0.03016 D14 2.98907 0.00255 0.05423 0.07227 0.12819 3.11726 D15 -3.13276 0.00039 0.00364 0.00675 0.00995 -3.12281 D16 -0.16833 0.00278 0.05147 0.07957 0.13262 -0.03571 D17 0.02938 0.00018 0.00304 -0.00633 -0.00365 0.02574 D18 -3.05831 -0.00062 0.00523 -0.05406 -0.04943 -3.10774 D19 -3.09703 -0.00008 0.00552 -0.01347 -0.00817 -3.10520 D20 0.09846 -0.00088 0.00771 -0.06121 -0.05395 0.04451 D21 -2.06817 0.00067 0.02109 0.03708 0.05767 -2.01050 D22 0.09476 0.00105 0.02300 0.03782 0.06070 0.15546 D23 2.15314 -0.00082 0.00845 0.01545 0.02303 2.17617 D24 1.24854 -0.00217 -0.02898 -0.03762 -0.06502 1.18352 D25 -2.87171 -0.00180 -0.02707 -0.03688 -0.06199 -2.93370 D26 -0.81334 -0.00366 -0.04163 -0.05925 -0.09966 -0.91299 D27 0.23445 -0.00575 -0.14614 -0.08238 -0.23061 0.00385 D28 3.04635 0.00271 0.07015 0.03030 0.09864 -3.13820 D29 -3.07160 -0.00315 -0.10058 -0.01386 -0.11620 3.09538 D30 -0.25971 0.00531 0.11571 0.09881 0.21304 -0.04666 D31 -0.63377 -0.00507 -0.02557 -0.04788 -0.07288 -0.70665 D32 1.54838 -0.00345 -0.02322 -0.04121 -0.06381 1.48458 D33 -2.74790 -0.00363 -0.01798 -0.04108 -0.05896 -2.80686 D34 -0.08770 0.00170 0.02459 0.04206 0.06649 -0.02120 D35 3.09308 0.00058 -0.00427 0.03914 0.03417 3.12725 D36 3.10767 0.00088 0.02648 -0.00574 0.02074 3.12841 D37 0.00527 -0.00024 -0.00238 -0.00866 -0.01159 -0.00632 D38 -0.22673 0.00697 0.18107 0.06673 0.24676 0.02003 D39 -3.11495 0.00057 0.03488 -0.02776 0.00445 -3.11049 D40 -3.03901 -0.00149 -0.03551 -0.04575 -0.08210 -3.12111 D41 0.35596 -0.00789 -0.18171 -0.14024 -0.32441 0.03155 D42 0.15016 -0.00466 -0.11726 -0.04424 -0.16151 -0.01135 D43 -3.03054 -0.00356 -0.08873 -0.04140 -0.12929 3.12336 D44 3.03861 0.00171 0.03442 0.04917 0.08066 3.11927 D45 -0.14209 0.00282 0.06295 0.05201 0.11288 -0.02921 D46 0.93779 -0.00002 -0.00953 0.00766 -0.00097 0.93682 D47 2.95495 -0.00734 -0.01119 -0.06055 -0.07061 2.88434 Item Value Threshold Converged? Maximum Force 0.027671 0.000450 NO RMS Force 0.005337 0.000300 NO Maximum Displacement 0.163458 0.001800 NO RMS Displacement 0.044552 0.001200 NO Predicted change in Energy=-1.379766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.198259 -4.507811 -1.439204 2 6 0 -9.429988 -3.233847 -1.284342 3 6 0 -10.027956 -1.971547 -1.202845 4 6 0 -11.512646 -1.737404 -1.222746 5 1 0 -7.537450 -4.294561 -1.328013 6 1 0 -10.106069 -5.126537 -0.526532 7 6 0 -8.027191 -3.327092 -1.232530 8 6 0 -9.232460 -0.829560 -1.028646 9 1 0 -11.813888 -1.167378 -2.131064 10 6 0 -7.857696 -0.938125 -0.940786 11 6 0 -7.249337 -2.188457 -1.049404 12 1 0 -9.698126 0.146366 -0.962673 13 1 0 -7.246262 -0.056921 -0.777223 14 1 0 -6.167319 -2.275115 -0.997710 15 16 0 -11.859783 -4.281373 -2.007938 16 8 0 -12.705072 -5.318230 -1.389111 17 8 0 -12.328739 -2.887156 -1.134927 18 1 0 -11.828155 -1.155612 -0.322498 19 1 0 -9.648368 -5.168237 -2.176341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495729 0.000000 3 C 2.552940 1.399146 0.000000 4 C 3.074023 2.565268 1.503170 0.000000 5 H 2.671655 2.169958 3.408032 4.727823 0.000000 6 H 1.106477 2.147937 3.227610 3.734889 2.816444 7 C 2.479989 1.406846 2.416908 3.830874 1.088558 8 C 3.825029 2.425901 1.402602 2.461931 3.868967 9 H 3.774576 3.266530 2.167448 1.113875 5.358366 10 C 4.297593 2.803653 2.417988 3.751934 3.393842 11 C 3.771934 2.429665 2.791293 4.290605 2.143900 12 H 4.705165 3.406055 2.156856 2.628443 4.952154 13 H 5.381721 3.888275 3.403641 4.607010 4.283194 14 H 4.629073 3.412672 3.877983 5.377015 2.462625 15 S 1.770705 2.743138 3.055987 2.684922 4.375504 16 O 2.635033 3.883530 4.289747 3.777813 5.268391 17 O 2.694077 2.923231 2.477206 1.412674 4.997451 18 H 3.891122 3.315933 2.163672 1.117352 5.410565 19 H 1.132216 2.141312 3.363125 4.019389 2.436995 6 7 8 9 10 6 H 0.000000 7 C 2.838691 0.000000 8 C 4.413538 2.780631 0.000000 9 H 4.600664 4.450933 2.827228 0.000000 10 C 4.771748 2.412676 1.381840 4.137726 0.000000 11 C 4.131178 1.391073 2.404123 4.800804 1.394714 12 H 5.306613 3.863905 1.083342 2.750911 2.136301 13 H 5.826006 3.392812 2.145965 4.891749 1.084954 14 H 4.885322 2.149633 3.389052 5.864752 2.155958 15 S 2.446299 4.025005 4.447117 3.116766 5.322858 16 O 2.745106 5.086424 5.686574 4.309788 6.548539 17 O 3.213290 4.325087 3.719131 2.053046 4.881253 18 H 4.333066 4.471108 2.709721 1.808660 4.024193 19 H 1.712629 2.628461 4.507139 4.549550 4.756779 11 12 13 14 15 11 C 0.000000 12 H 3.384595 0.000000 13 H 2.148845 2.467256 0.000000 14 H 1.086713 4.281517 2.476512 0.000000 15 S 5.153183 5.036885 6.375361 6.119622 0.000000 16 O 6.298883 6.251830 7.606207 7.221908 1.473951 17 O 5.127944 4.018961 5.828357 6.193263 1.710529 18 H 4.749814 2.577207 4.733671 5.809841 3.551350 19 H 3.988036 5.451648 5.818350 4.677288 2.388565 16 17 18 19 16 O 0.000000 17 O 2.473127 0.000000 18 H 4.385662 1.977086 0.000000 19 H 3.160011 3.670458 4.928424 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 -0.753177 -1.287984 0.094751 2 6 0 0.599094 -0.651050 0.041064 3 6 0 0.804317 0.731807 -0.015519 4 6 0 -0.300108 1.751227 0.007883 5 1 0 1.581463 -2.585905 0.043795 6 1 0 -0.910690 -1.775340 1.075549 7 6 0 1.716498 -1.505793 0.034686 8 6 0 2.109088 1.246128 -0.033951 9 1 0 -0.342014 2.315245 -0.951724 10 6 0 3.199016 0.397325 -0.001216 11 6 0 3.005840 -0.983670 0.026416 12 1 0 2.265313 2.317376 -0.074595 13 1 0 4.207192 0.797937 0.013532 14 1 0 3.861004 -1.654165 0.035059 15 16 0 -2.071498 -0.221560 -0.415314 16 8 0 -3.268733 -0.555954 0.376735 17 8 0 -1.596062 1.263554 0.287754 18 1 0 -0.139361 2.481888 0.837805 19 1 0 -0.743997 -2.200824 -0.574989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4385758 0.6804675 0.5462726 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 339.6895946016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004455 -0.000881 0.002533 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.674493173488E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 0.9980 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 0.027423391 -0.003122943 -0.003609344 2 6 -0.004194156 -0.004989007 -0.002225086 3 6 -0.006457784 -0.002516926 0.003954954 4 6 -0.000306177 0.002257547 -0.002423993 5 1 -0.000602082 -0.000819778 0.000533189 6 1 -0.004308817 0.001298700 0.005527012 7 6 0.003073888 -0.001376154 0.000560109 8 6 -0.004802672 0.002245485 -0.001412412 9 1 0.000465377 -0.001340888 0.000618823 10 6 0.008768556 0.004528657 0.001376299 11 6 0.003783052 -0.005280700 -0.001255932 12 1 -0.002052001 0.003660697 0.000650707 13 1 0.001413165 0.002733843 -0.000239215 14 1 0.001737866 0.000015219 0.000430877 15 16 -0.020146007 -0.004003167 -0.005740439 16 8 0.005469150 0.003335807 -0.003011195 17 8 -0.002338755 0.000188677 0.004259148 18 1 -0.000503560 -0.000580215 -0.000432053 19 1 -0.006422434 0.003765144 0.002438551 ------------------------------------------------------------------- Cartesian Forces: Max 0.027423391 RMS 0.005553329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015153711 RMS 0.002937022 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.50D-02 DEPred=-1.38D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-01 DXNew= 2.4000D+00 2.3235D+00 Trust test= 1.09D+00 RLast= 7.75D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00550 0.01034 0.01520 0.01638 0.01791 Eigenvalues --- 0.01959 0.02033 0.02067 0.02206 0.02408 Eigenvalues --- 0.04012 0.04223 0.05669 0.07837 0.08421 Eigenvalues --- 0.09183 0.11863 0.12144 0.12384 0.12697 Eigenvalues --- 0.14975 0.15945 0.16000 0.16003 0.16009 Eigenvalues --- 0.16192 0.20322 0.21505 0.21940 0.22002 Eigenvalues --- 0.22613 0.24186 0.24704 0.29857 0.30901 Eigenvalues --- 0.32087 0.33624 0.33685 0.34015 0.37086 Eigenvalues --- 0.37230 0.37509 0.38905 0.40280 0.41164 Eigenvalues --- 0.42430 0.43454 0.48677 0.49473 0.51550 Eigenvalues --- 0.66980 RFO step: Lambda=-3.44464643D-03 EMin= 5.49679748D-03 Quartic linear search produced a step of 0.17497. Iteration 1 RMS(Cart)= 0.02672562 RMS(Int)= 0.00098352 Iteration 2 RMS(Cart)= 0.00069929 RMS(Int)= 0.00076654 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00076654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82652 -0.00330 -0.00459 -0.00560 -0.01011 2.81640 R2 2.09094 0.00347 -0.00207 0.01108 0.00901 2.09995 R3 3.34615 0.01515 0.01573 0.02861 0.04440 3.39055 R4 2.13958 -0.00690 -0.02101 -0.01984 -0.04085 2.09873 R5 2.64400 0.00391 -0.00247 0.00873 0.00621 2.65022 R6 2.65855 0.00535 0.00016 0.01407 0.01383 2.67239 R7 2.84058 0.00289 -0.00366 0.00848 0.00488 2.84546 R8 2.65053 0.00810 -0.00297 0.02798 0.02523 2.67577 R9 2.10492 -0.00132 -0.00153 -0.00236 -0.00389 2.10103 R10 2.66957 0.00246 0.00147 0.00650 0.00797 2.67754 R11 2.11149 -0.00051 -0.00052 0.00028 -0.00024 2.11125 R12 2.05708 0.00041 0.00044 0.00078 0.00122 2.05830 R13 2.62875 0.00328 -0.00169 0.00814 0.00622 2.63496 R14 2.61130 0.01283 -0.00600 0.04876 0.04315 2.65445 R15 2.04722 0.00422 -0.00364 0.01648 0.01284 2.06006 R16 2.63563 0.00781 -0.00246 0.02014 0.01784 2.65347 R17 2.05027 0.00298 -0.00215 0.00942 0.00727 2.05754 R18 2.05359 0.00175 -0.00038 0.00501 0.00463 2.05822 R19 2.78536 -0.00675 -0.00439 -0.01646 -0.02085 2.76452 R20 3.23243 0.00284 -0.01262 0.01130 -0.00159 3.23084 A1 1.92632 0.00023 0.00155 -0.00339 -0.00481 1.92151 A2 1.98921 0.00161 -0.00173 0.00782 0.00478 1.99399 A3 1.89100 0.00158 0.01740 0.01839 0.03539 1.92639 A4 1.99832 -0.00317 -0.02347 -0.04251 -0.06668 1.93164 A5 1.74201 0.00287 0.00889 0.03131 0.04001 1.78202 A6 1.89780 -0.00283 0.00470 -0.00541 -0.00136 1.89644 A7 2.15908 -0.00098 0.00511 -0.00169 0.00391 2.16300 A8 2.04826 -0.00097 -0.00203 -0.00497 -0.00679 2.04147 A9 2.07579 0.00195 -0.00306 0.00670 0.00292 2.07871 A10 2.16746 0.00019 0.00027 -0.00158 -0.00206 2.16540 A11 2.09370 -0.00188 0.00534 -0.00630 -0.00197 2.09173 A12 2.02084 0.00173 -0.00357 0.00973 0.00517 2.02601 A13 1.93653 0.00016 0.00278 0.00122 0.00397 1.94049 A14 2.02973 0.00183 -0.00382 0.00065 -0.00320 2.02653 A15 1.92766 -0.00051 0.00237 0.00497 0.00724 1.93490 A16 1.88700 -0.00094 0.00084 -0.00295 -0.00203 1.88497 A17 1.89039 0.00033 0.00228 0.00337 0.00554 1.89594 A18 1.78295 -0.00102 -0.00447 -0.00763 -0.01215 1.77081 A19 2.09934 -0.00184 0.00163 -0.01014 -0.00828 2.09107 A20 2.10385 0.00194 -0.00032 0.00988 0.00877 2.11261 A21 2.07997 -0.00009 -0.00109 0.00034 -0.00051 2.07946 A22 2.10387 0.00030 -0.00060 0.00005 -0.00290 2.10097 A23 2.09121 -0.00039 0.00449 -0.00156 -0.00026 2.09095 A24 2.08811 0.00009 0.00431 0.00150 0.00259 2.09070 A25 2.09374 -0.00165 0.00182 -0.00624 -0.00560 2.08815 A26 2.10185 0.00042 0.00265 0.00296 0.00366 2.10552 A27 2.08753 0.00122 0.00042 0.00322 0.00171 2.08925 A28 2.09456 -0.00062 0.00136 -0.00221 -0.00102 2.09354 A29 2.09180 0.00051 -0.00138 0.00185 0.00049 2.09229 A30 2.09681 0.00011 0.00014 0.00039 0.00055 2.09736 A31 1.88948 -0.00179 -0.01438 -0.01849 -0.03292 1.85656 A32 1.76966 -0.00261 0.00023 -0.00855 -0.00818 1.76149 A33 1.77406 0.00119 0.01001 0.01234 0.02256 1.79662 A34 2.06380 -0.00096 0.00410 -0.00506 -0.00166 2.06214 D1 -1.96412 0.00270 0.01930 0.04910 0.06912 -1.89500 D2 1.18868 0.00262 0.01855 0.04424 0.06346 1.25214 D3 0.31313 -0.00012 -0.01572 -0.00653 -0.02215 0.29098 D4 -2.81725 -0.00021 -0.01647 -0.01139 -0.02782 -2.84507 D5 2.42822 -0.00154 0.00067 0.00496 0.00584 2.43406 D6 -0.70216 -0.00163 -0.00008 0.00010 0.00017 -0.70198 D7 -2.55558 -0.00030 0.00844 0.00103 0.00862 -2.54696 D8 -0.69751 -0.00059 0.01521 0.00543 0.02017 -0.67734 D9 -0.31448 -0.00141 -0.01709 -0.03601 -0.05187 -0.36635 D10 1.54359 -0.00171 -0.01033 -0.03161 -0.04031 1.50328 D11 1.61629 -0.00134 -0.01542 -0.02378 -0.03935 1.57694 D12 -2.80883 -0.00163 -0.00865 -0.01938 -0.02779 -2.83662 D13 0.03016 0.00013 0.00097 -0.00841 -0.00737 0.02279 D14 3.11726 0.00086 0.02243 0.03477 0.05731 -3.10862 D15 -3.12281 0.00020 0.00174 -0.00355 -0.00165 -3.12446 D16 -0.03571 0.00093 0.02320 0.03963 0.06303 0.02732 D17 0.02574 -0.00053 -0.00064 -0.02918 -0.02990 -0.00416 D18 -3.10774 -0.00081 -0.00865 -0.04004 -0.04875 3.12669 D19 -3.10520 -0.00059 -0.00143 -0.03375 -0.03530 -3.14049 D20 0.04451 -0.00087 -0.00944 -0.04461 -0.05414 -0.00964 D21 -2.01050 0.00021 0.01009 0.02910 0.03912 -1.97138 D22 0.15546 0.00052 0.01062 0.02662 0.03718 0.19264 D23 2.17617 0.00003 0.00403 0.02081 0.02465 2.20082 D24 1.18352 -0.00039 -0.01138 -0.01200 -0.02314 1.16038 D25 -2.93370 -0.00009 -0.01085 -0.01448 -0.02509 -2.95879 D26 -0.91299 -0.00058 -0.01744 -0.02030 -0.03762 -0.95061 D27 0.00385 -0.00030 -0.04035 -0.00394 -0.04452 -0.04067 D28 -3.13820 -0.00029 0.01726 -0.02465 -0.00770 3.13729 D29 3.09538 0.00034 -0.02033 0.03543 0.01493 3.11031 D30 -0.04666 0.00035 0.03728 0.01472 0.05175 0.00509 D31 -0.70665 -0.00207 -0.01275 -0.02886 -0.04156 -0.74821 D32 1.48458 -0.00126 -0.01116 -0.02921 -0.04034 1.44424 D33 -2.80686 -0.00171 -0.01032 -0.03004 -0.04039 -2.84725 D34 -0.02120 0.00034 0.01163 0.01440 0.02595 0.00475 D35 3.12725 0.00025 0.00598 0.01087 0.01670 -3.13923 D36 3.12841 0.00007 0.00363 0.00371 0.00726 3.13567 D37 -0.00632 -0.00002 -0.00203 0.00018 -0.00198 -0.00830 D38 0.02003 -0.00036 0.04318 -0.02734 0.01561 0.03564 D39 -3.11049 -0.00030 0.00078 -0.02117 -0.02071 -3.13120 D40 -3.12111 -0.00038 -0.01437 -0.00666 -0.02121 3.14087 D41 0.03155 -0.00031 -0.05676 -0.00049 -0.05753 -0.02598 D42 -0.01135 0.00033 -0.02826 0.02204 -0.00633 -0.01767 D43 3.12336 0.00043 -0.02262 0.02558 0.00295 3.12631 D44 3.11927 0.00027 0.01411 0.01592 0.02966 -3.13425 D45 -0.02921 0.00036 0.01975 0.01946 0.03894 0.00973 D46 0.93682 -0.00036 -0.00017 0.00780 0.00793 0.94476 D47 2.88434 -0.00270 -0.01236 -0.01076 -0.02301 2.86133 Item Value Threshold Converged? Maximum Force 0.015154 0.000450 NO RMS Force 0.002937 0.000300 NO Maximum Displacement 0.098880 0.001800 NO RMS Displacement 0.026766 0.001200 NO Predicted change in Energy=-2.132460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.188019 -4.502653 -1.469221 2 6 0 -9.432208 -3.232498 -1.277704 3 6 0 -10.035502 -1.970856 -1.172269 4 6 0 -11.523173 -1.741395 -1.210727 5 1 0 -7.542391 -4.303070 -1.289055 6 1 0 -10.157297 -5.109237 -0.538641 7 6 0 -8.023093 -3.329092 -1.207471 8 6 0 -9.230674 -0.814422 -1.031419 9 1 0 -11.820238 -1.184541 -2.126044 10 6 0 -7.833075 -0.927581 -0.947588 11 6 0 -7.231514 -2.192422 -1.047375 12 1 0 -9.700256 0.166307 -0.953571 13 1 0 -7.210786 -0.041967 -0.829549 14 1 0 -6.147731 -2.288545 -0.997817 15 16 0 -11.879709 -4.277112 -2.022815 16 8 0 -12.662149 -5.347393 -1.404413 17 8 0 -12.335251 -2.898889 -1.119486 18 1 0 -11.859779 -1.163005 -0.316102 19 1 0 -9.661920 -5.160230 -2.193265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490377 0.000000 3 C 2.553711 1.402434 0.000000 4 C 3.077987 2.569049 1.505754 0.000000 5 H 2.659255 2.172018 3.415914 4.734442 0.000000 6 H 1.111245 2.143389 3.204021 3.695900 2.837387 7 C 2.476421 1.414167 2.428134 3.843352 1.089203 8 C 3.835522 2.438926 1.415954 2.479311 3.884242 9 H 3.755719 3.258296 2.171004 1.111818 5.359641 10 C 4.312656 2.824685 2.447364 3.787923 3.405147 11 C 3.775718 2.444967 2.815500 4.318385 2.147065 12 H 4.722605 3.424731 2.174324 2.651129 4.974360 13 H 5.401001 3.913444 3.437600 4.650810 4.298617 14 H 4.631244 3.428874 3.904629 5.407410 2.467429 15 S 1.794200 2.763453 3.073003 2.686349 4.399024 16 O 2.615168 3.862817 4.284176 3.786556 5.226456 17 O 2.702773 2.926429 2.480499 1.416894 4.997198 18 H 3.908672 3.331753 2.171090 1.117225 5.426462 19 H 1.110598 2.146433 3.369586 4.014733 2.458602 6 7 8 9 10 6 H 0.000000 7 C 2.858509 0.000000 8 C 4.421187 2.795140 0.000000 9 H 4.548456 4.456588 2.835672 0.000000 10 C 4.801614 2.422994 1.404676 4.165604 0.000000 11 C 4.162551 1.394363 2.428123 4.820346 1.404157 12 H 5.311536 3.885248 1.090136 2.773771 2.164022 13 H 5.868882 3.407031 2.171954 4.922745 1.088801 14 H 4.923796 2.154919 3.417412 5.888043 2.166825 15 S 2.421137 4.054259 4.471071 3.094865 5.361970 16 O 2.660932 5.062920 5.697541 4.308004 6.562270 17 O 3.156977 4.334458 3.740476 2.053628 4.917845 18 H 4.303570 4.495178 2.746886 1.810501 4.082713 19 H 1.727941 2.647756 4.519061 4.524264 4.776160 11 12 13 14 15 11 C 0.000000 12 H 3.415712 0.000000 13 H 2.161558 2.501243 0.000000 14 H 1.089165 4.318413 2.491087 0.000000 15 S 5.186824 5.063326 6.415542 6.153097 0.000000 16 O 6.290717 6.275106 7.628589 7.208295 1.462920 17 O 5.152905 4.045510 5.874199 6.218741 1.709685 18 H 4.797426 2.614762 4.809728 5.861661 3.551187 19 H 4.003477 5.469032 5.836471 4.693101 2.393228 16 17 18 19 16 O 0.000000 17 O 2.486608 0.000000 18 H 4.397422 1.970988 0.000000 19 H 3.107843 3.662427 4.932762 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 -0.747362 -1.288885 0.068852 2 6 0 0.597435 -0.646773 0.047965 3 6 0 0.802206 0.740161 0.011837 4 6 0 -0.308167 1.757182 0.017973 5 1 0 1.573648 -2.586672 0.086185 6 1 0 -0.945270 -1.727986 1.070295 7 6 0 1.719363 -1.507596 0.059240 8 6 0 2.119271 1.256776 -0.046251 9 1 0 -0.356252 2.305300 -0.948149 10 6 0 3.224179 0.389865 -0.018695 11 6 0 3.016881 -0.998263 0.023544 12 1 0 2.277456 2.334896 -0.078373 13 1 0 4.238919 0.783039 -0.053413 14 1 0 3.867287 -1.678732 0.030759 15 16 0 -2.089305 -0.204651 -0.423874 16 8 0 -3.251409 -0.598560 0.372671 17 8 0 -1.604555 1.263341 0.306222 18 1 0 -0.164590 2.498012 0.841835 19 1 0 -0.757442 -2.186492 -0.585082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4166094 0.6758431 0.5426154 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 339.0057341448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001480 -0.000285 -0.000271 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692483984762E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9980 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 0.011366963 0.001023249 0.003751763 2 6 0.003089663 0.000319379 -0.000417209 3 6 0.003245223 0.006104775 -0.000768648 4 6 0.001035628 -0.000340171 -0.000421768 5 1 -0.000693761 -0.000208190 0.000437157 6 1 -0.001214013 0.000681913 0.003286091 7 6 -0.000685577 0.003169619 -0.001091603 8 6 0.009058044 -0.008606360 0.003798049 9 1 0.000759919 -0.000726107 0.000302515 10 6 -0.010067205 -0.001957777 -0.004152466 11 6 -0.004448834 0.000996759 0.000988105 12 1 0.000841853 -0.001067268 -0.000662763 13 1 -0.001505848 -0.000169892 0.000413338 14 1 -0.000248777 0.000465838 0.000259552 15 16 -0.007208363 0.001877910 -0.007444164 16 8 -0.001489070 -0.002392539 0.000415706 17 8 -0.001164167 0.000728166 0.003724620 18 1 0.000489937 0.000021273 -0.000643046 19 1 -0.001161616 0.000079422 -0.001775229 ------------------------------------------------------------------- Cartesian Forces: Max 0.011366963 RMS 0.003479345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013777284 RMS 0.002212671 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.80D-03 DEPred=-2.13D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 3.9077D+00 8.1479D-01 Trust test= 8.44D-01 RLast= 2.72D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00549 0.01035 0.01485 0.01627 0.01788 Eigenvalues --- 0.01935 0.02038 0.02074 0.02208 0.02495 Eigenvalues --- 0.03522 0.04327 0.05727 0.07762 0.07927 Eigenvalues --- 0.09276 0.11734 0.11949 0.12278 0.12704 Eigenvalues --- 0.14895 0.15583 0.15990 0.16001 0.16003 Eigenvalues --- 0.16130 0.20273 0.21389 0.21991 0.22007 Eigenvalues --- 0.22534 0.24211 0.24707 0.30480 0.30902 Eigenvalues --- 0.32829 0.33642 0.33681 0.36937 0.37183 Eigenvalues --- 0.37230 0.38169 0.38984 0.40268 0.41374 Eigenvalues --- 0.42713 0.47894 0.48145 0.50052 0.60960 Eigenvalues --- 0.64047 RFO step: Lambda=-1.30598479D-03 EMin= 5.48577224D-03 Quartic linear search produced a step of -0.10516. Iteration 1 RMS(Cart)= 0.01355142 RMS(Int)= 0.00017649 Iteration 2 RMS(Cart)= 0.00017635 RMS(Int)= 0.00003968 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81640 -0.00195 0.00106 -0.00797 -0.00689 2.80951 R2 2.09995 0.00235 -0.00095 0.00854 0.00760 2.10755 R3 3.39055 0.00945 -0.00467 0.03223 0.02756 3.41811 R4 2.09873 0.00056 0.00430 -0.01548 -0.01118 2.08754 R5 2.65022 -0.00270 -0.00065 -0.00369 -0.00433 2.64588 R6 2.67239 -0.00415 -0.00145 -0.00284 -0.00429 2.66810 R7 2.84546 -0.00123 -0.00051 -0.00138 -0.00191 2.84356 R8 2.67577 -0.00838 -0.00265 -0.01191 -0.01457 2.66120 R9 2.10103 -0.00082 0.00041 -0.00295 -0.00254 2.09849 R10 2.67754 0.00067 -0.00084 0.00381 0.00295 2.68049 R11 2.11125 -0.00065 0.00003 -0.00105 -0.00102 2.11023 R12 2.05830 -0.00015 -0.00013 -0.00038 -0.00051 2.05779 R13 2.63496 -0.00361 -0.00065 -0.00257 -0.00323 2.63174 R14 2.65445 -0.01378 -0.00454 -0.02256 -0.02711 2.62734 R15 2.06006 -0.00137 -0.00135 -0.00171 -0.00306 2.05700 R16 2.65347 -0.00454 -0.00188 -0.00125 -0.00313 2.65034 R17 2.05754 -0.00095 -0.00076 0.00023 -0.00054 2.05700 R18 2.05822 -0.00028 -0.00049 0.00076 0.00027 2.05849 R19 2.76452 0.00272 0.00219 0.00130 0.00350 2.76801 R20 3.23084 0.00208 0.00017 0.00447 0.00464 3.23548 A1 1.92151 -0.00024 0.00051 -0.00024 0.00020 1.92171 A2 1.99399 0.00060 -0.00050 0.00125 0.00072 1.99471 A3 1.92639 0.00022 -0.00372 0.01529 0.01157 1.93796 A4 1.93164 -0.00029 0.00701 -0.03469 -0.02770 1.90394 A5 1.78202 0.00151 -0.00421 0.03064 0.02632 1.80834 A6 1.89644 -0.00173 0.00014 -0.00910 -0.00890 1.88754 A7 2.16300 -0.00049 -0.00041 0.00029 -0.00015 2.16285 A8 2.04147 0.00122 0.00071 0.00069 0.00143 2.04290 A9 2.07871 -0.00073 -0.00031 -0.00096 -0.00128 2.07743 A10 2.16540 0.00091 0.00022 -0.00010 0.00011 2.16552 A11 2.09173 -0.00065 0.00021 -0.00248 -0.00223 2.08950 A12 2.02601 -0.00026 -0.00054 0.00245 0.00200 2.02802 A13 1.94049 -0.00063 -0.00042 -0.00227 -0.00265 1.93784 A14 2.02653 0.00191 0.00034 -0.00033 -0.00008 2.02645 A15 1.93490 -0.00103 -0.00076 0.00092 0.00017 1.93507 A16 1.88497 -0.00045 0.00021 0.00050 0.00073 1.88571 A17 1.89594 0.00038 -0.00058 0.00429 0.00370 1.89964 A18 1.77081 -0.00017 0.00128 -0.00269 -0.00137 1.76943 A19 2.09107 0.00011 0.00087 -0.00411 -0.00323 2.08784 A20 2.11261 -0.00159 -0.00092 -0.00176 -0.00271 2.10990 A21 2.07946 0.00149 0.00005 0.00593 0.00599 2.08544 A22 2.10097 0.00250 0.00031 0.00741 0.00766 2.10863 A23 2.09095 -0.00099 0.00003 -0.00281 -0.00277 2.08818 A24 2.09070 -0.00149 -0.00027 -0.00426 -0.00452 2.08618 A25 2.08815 0.00083 0.00059 0.00044 0.00094 2.08909 A26 2.10552 -0.00157 -0.00039 -0.00435 -0.00475 2.10077 A27 2.08925 0.00076 -0.00018 0.00427 0.00407 2.09332 A28 2.09354 -0.00034 0.00011 -0.00235 -0.00228 2.09126 A29 2.09229 0.00065 -0.00005 0.00336 0.00333 2.09562 A30 2.09736 -0.00031 -0.00006 -0.00102 -0.00105 2.09630 A31 1.85656 0.00083 0.00346 -0.01041 -0.00690 1.84967 A32 1.76149 -0.00257 0.00086 -0.01273 -0.01190 1.74958 A33 1.79662 0.00027 -0.00237 0.01194 0.00953 1.80615 A34 2.06214 -0.00149 0.00017 -0.00799 -0.00789 2.05424 D1 -1.89500 0.00096 -0.00727 0.04374 0.03651 -1.85849 D2 1.25214 0.00088 -0.00667 0.03994 0.03330 1.28544 D3 0.29098 0.00083 0.00233 -0.00191 0.00041 0.29139 D4 -2.84507 0.00075 0.00293 -0.00571 -0.00279 -2.84786 D5 2.43406 -0.00084 -0.00061 -0.00115 -0.00182 2.43224 D6 -0.70198 -0.00092 -0.00002 -0.00495 -0.00502 -0.70701 D7 -2.54696 -0.00082 -0.00091 -0.01096 -0.01191 -2.55887 D8 -0.67734 -0.00123 -0.00212 -0.00575 -0.00790 -0.68524 D9 -0.36635 -0.00092 0.00545 -0.03852 -0.03307 -0.39942 D10 1.50328 -0.00133 0.00424 -0.03331 -0.02906 1.47422 D11 1.57694 -0.00020 0.00414 -0.02481 -0.02067 1.55628 D12 -2.83662 -0.00061 0.00292 -0.01960 -0.01665 -2.85327 D13 0.02279 0.00014 0.00078 -0.00251 -0.00171 0.02108 D14 -3.10862 -0.00027 -0.00603 0.01386 0.00789 -3.10073 D15 -3.12446 0.00023 0.00017 0.00138 0.00156 -3.12290 D16 0.02732 -0.00018 -0.00663 0.01774 0.01117 0.03848 D17 -0.00416 -0.00029 0.00314 -0.02517 -0.02197 -0.02613 D18 3.12669 -0.00002 0.00513 -0.01869 -0.01349 3.11320 D19 -3.14049 -0.00037 0.00371 -0.02878 -0.02501 3.11768 D20 -0.00964 -0.00010 0.00569 -0.02230 -0.01654 -0.02617 D21 -1.97138 -0.00041 -0.00411 0.01994 0.01584 -1.95555 D22 0.19264 -0.00004 -0.00391 0.01843 0.01452 0.20715 D23 2.20082 0.00023 -0.00259 0.01541 0.01282 2.21364 D24 1.16038 -0.00001 0.00243 0.00410 0.00652 1.16690 D25 -2.95879 0.00035 0.00264 0.00260 0.00520 -2.95359 D26 -0.95061 0.00063 0.00396 -0.00042 0.00350 -0.94711 D27 -0.04067 0.00066 0.00468 0.00542 0.01012 -0.03056 D28 3.13729 -0.00009 0.00081 -0.00525 -0.00447 3.13282 D29 3.11031 0.00027 -0.00157 0.02053 0.01899 3.12930 D30 0.00509 -0.00048 -0.00544 0.00986 0.00440 0.00949 D31 -0.74821 -0.00111 0.00437 -0.03119 -0.02684 -0.77505 D32 1.44424 -0.00090 0.00424 -0.03406 -0.02985 1.41439 D33 -2.84725 -0.00072 0.00425 -0.03030 -0.02607 -2.87332 D34 0.00475 -0.00020 -0.00273 0.00301 0.00029 0.00504 D35 -3.13923 -0.00010 -0.00176 -0.00070 -0.00250 3.14146 D36 3.13567 0.00006 -0.00076 0.00939 0.00871 -3.13881 D37 -0.00830 0.00016 0.00021 0.00568 0.00591 -0.00239 D38 0.03564 -0.00093 -0.00164 -0.02476 -0.02645 0.00919 D39 -3.13120 -0.00006 0.00218 -0.00795 -0.00586 -3.13707 D40 3.14087 -0.00017 0.00223 -0.01406 -0.01184 3.12902 D41 -0.02598 0.00070 0.00605 0.00274 0.00874 -0.01723 D42 -0.01767 0.00074 0.00067 0.02062 0.02125 0.00358 D43 3.12631 0.00064 -0.00031 0.02433 0.02404 -3.13284 D44 -3.13425 -0.00009 -0.00312 0.00409 0.00088 -3.13337 D45 0.00973 -0.00019 -0.00409 0.00780 0.00367 0.01340 D46 0.94476 -0.00032 -0.00083 0.01862 0.01774 0.96250 D47 2.86133 -0.00016 0.00242 0.00697 0.00932 2.87065 Item Value Threshold Converged? Maximum Force 0.013777 0.000450 NO RMS Force 0.002213 0.000300 NO Maximum Displacement 0.048695 0.001800 NO RMS Displacement 0.013592 0.001200 NO Predicted change in Energy=-6.955874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.181406 -4.498247 -1.475140 2 6 0 -9.427077 -3.232621 -1.276280 3 6 0 -10.029191 -1.973604 -1.163458 4 6 0 -11.515706 -1.743416 -1.202826 5 1 0 -7.543256 -4.305148 -1.266392 6 1 0 -10.183066 -5.095596 -0.533339 7 6 0 -8.020378 -3.328406 -1.202305 8 6 0 -9.225710 -0.825270 -1.025963 9 1 0 -11.809817 -1.195002 -2.122550 10 6 0 -7.840578 -0.928379 -0.964358 11 6 0 -7.233201 -2.189567 -1.051013 12 1 0 -9.694870 0.153742 -0.946606 13 1 0 -7.226767 -0.036257 -0.853797 14 1 0 -6.148995 -2.278932 -0.995304 15 16 0 -11.886663 -4.268269 -2.032734 16 8 0 -12.658619 -5.356826 -1.428850 17 8 0 -12.329444 -2.900890 -1.102330 18 1 0 -11.851653 -1.159847 -0.312000 19 1 0 -9.668369 -5.156063 -2.199289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486730 0.000000 3 C 2.548360 1.400141 0.000000 4 C 3.073045 2.566223 1.504746 0.000000 5 H 2.653431 2.167762 3.409775 4.727247 0.000000 6 H 1.115265 2.143398 3.188661 3.668958 2.851450 7 C 2.472450 1.411895 2.423289 3.837904 1.088934 8 C 3.821764 2.428693 1.408247 2.473530 3.872726 9 H 3.739290 3.247386 2.167188 1.110474 5.348790 10 C 4.299341 2.814926 2.433551 3.771965 3.403262 11 C 3.768527 2.439631 2.806572 4.308357 2.149001 12 H 4.707129 3.412895 2.164347 2.642026 4.961189 13 H 5.387514 3.903409 3.420933 4.629385 4.300445 14 H 4.627736 3.425535 3.895822 5.397354 2.474471 15 S 1.808785 2.773869 3.077552 2.683512 4.410648 16 O 2.622191 3.870192 4.293077 3.796587 5.224879 17 O 2.702703 2.926438 2.480878 1.418456 4.990636 18 H 3.909928 3.332387 2.169919 1.116685 5.419047 19 H 1.104681 2.147044 3.366183 4.006464 2.471934 6 7 8 9 10 6 H 0.000000 7 C 2.871880 0.000000 8 C 4.403963 2.783813 0.000000 9 H 4.515146 4.445009 2.831397 0.000000 10 C 4.799868 2.418487 1.390331 4.143351 0.000000 11 C 4.173091 1.392656 2.414959 4.804452 1.402502 12 H 5.288163 3.872293 1.088518 2.770371 2.147021 13 H 5.868501 3.404338 2.155912 4.894565 1.088516 14 H 4.941734 2.155533 3.402977 5.872861 2.164811 15 S 2.415553 4.064617 4.466374 3.075539 5.354166 16 O 2.645476 5.067454 5.699314 4.303773 6.560520 17 O 3.122086 4.331375 3.734594 2.054487 4.905075 18 H 4.280572 4.491543 2.741763 1.811375 4.070366 19 H 1.744694 2.655218 4.508704 4.503520 4.768563 11 12 13 14 15 11 C 0.000000 12 H 3.400266 0.000000 13 H 2.162332 2.477144 0.000000 14 H 1.089309 4.300407 2.492229 0.000000 15 S 5.190325 5.053495 6.404252 6.160727 0.000000 16 O 6.293604 6.275566 7.625232 7.213640 1.464769 17 O 5.145901 4.036832 5.857064 6.212587 1.712142 18 H 4.789213 2.603835 4.790154 5.851459 3.553088 19 H 4.006080 5.455635 5.829595 4.702495 2.395150 16 17 18 19 16 O 0.000000 17 O 2.499318 0.000000 18 H 4.417372 1.970821 0.000000 19 H 3.094427 3.656561 4.929334 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 -0.740848 -1.288496 0.069628 2 6 0 0.601180 -0.648934 0.052669 3 6 0 0.806530 0.735662 0.019168 4 6 0 -0.302429 1.752747 0.022337 5 1 0 1.573636 -2.585243 0.117687 6 1 0 -0.957842 -1.697473 1.084255 7 6 0 1.721879 -1.507546 0.069013 8 6 0 2.117637 1.245648 -0.044621 9 1 0 -0.354475 2.288598 -0.948902 10 6 0 3.214999 0.391963 -0.038416 11 6 0 3.015924 -0.995067 0.021003 12 1 0 2.275531 2.322108 -0.078904 13 1 0 4.225412 0.794303 -0.083752 14 1 0 3.871021 -1.669766 0.034469 15 16 0 -2.092577 -0.194835 -0.428805 16 8 0 -3.256706 -0.608062 0.358340 17 8 0 -1.598756 1.261848 0.323288 18 1 0 -0.154663 2.499911 0.838974 19 1 0 -0.762928 -2.181219 -0.580663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4248139 0.6757932 0.5432374 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 339.2232951525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 -0.000067 0.000197 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700555953422E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9980 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 0.002713335 0.000119199 0.005325451 2 6 0.001591716 -0.001087923 -0.000622615 3 6 -0.001860079 0.001068893 -0.001944491 4 6 -0.000244142 -0.001297302 -0.000198034 5 1 -0.000098065 -0.000194370 -0.000031599 6 1 0.000325354 0.000942393 0.001072859 7 6 0.001361866 0.001549616 -0.000633502 8 6 -0.000134955 -0.000521857 0.002230068 9 1 0.000351626 -0.000209550 -0.000056239 10 6 0.002079647 -0.000622555 -0.001092401 11 6 -0.001130474 -0.000737547 0.000691166 12 1 -0.000449328 0.000781849 -0.000308098 13 1 -0.000076293 0.000062716 0.000179739 14 1 -0.000210416 0.000230615 -0.000067604 15 16 -0.003671991 0.001352804 -0.004658586 16 8 -0.000425989 -0.000321328 -0.000404721 17 8 -0.000862173 -0.000019439 0.003145243 18 1 0.000250833 0.000144184 -0.000540763 19 1 0.000489526 -0.001240398 -0.002085872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325451 RMS 0.001487703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005212828 RMS 0.000780557 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -8.07D-04 DEPred=-6.96D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 3.9077D+00 3.9576D-01 Trust test= 1.16D+00 RLast= 1.32D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.01032 0.01498 0.01647 0.01776 Eigenvalues --- 0.01836 0.02027 0.02087 0.02210 0.02509 Eigenvalues --- 0.03016 0.04901 0.05867 0.07275 0.07835 Eigenvalues --- 0.09341 0.11335 0.12001 0.12344 0.12691 Eigenvalues --- 0.14826 0.15312 0.15999 0.16001 0.16006 Eigenvalues --- 0.16123 0.20238 0.21429 0.21985 0.22010 Eigenvalues --- 0.22505 0.24198 0.24740 0.30545 0.30908 Eigenvalues --- 0.33627 0.33648 0.33956 0.36832 0.37182 Eigenvalues --- 0.37233 0.38469 0.39484 0.40286 0.41627 Eigenvalues --- 0.42729 0.46281 0.48502 0.49832 0.58133 Eigenvalues --- 0.65779 RFO step: Lambda=-4.74559742D-04 EMin= 5.45244338D-03 Quartic linear search produced a step of 0.21534. Iteration 1 RMS(Cart)= 0.01261072 RMS(Int)= 0.00019467 Iteration 2 RMS(Cart)= 0.00020444 RMS(Int)= 0.00006818 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80951 -0.00007 -0.00148 -0.00040 -0.00183 2.80768 R2 2.10755 0.00040 0.00164 0.00415 0.00579 2.11334 R3 3.41811 0.00521 0.00594 0.01377 0.01969 3.43779 R4 2.08754 0.00233 -0.00241 0.00448 0.00207 2.08962 R5 2.64588 0.00070 -0.00093 0.00272 0.00183 2.64772 R6 2.66810 0.00049 -0.00092 0.00205 0.00113 2.66922 R7 2.84356 -0.00006 -0.00041 0.00064 0.00025 2.84380 R8 2.66120 0.00073 -0.00314 0.00262 -0.00053 2.66067 R9 2.09849 -0.00015 -0.00055 -0.00103 -0.00158 2.09692 R10 2.68049 0.00000 0.00064 0.00064 0.00123 2.68172 R11 2.11023 -0.00043 -0.00022 -0.00143 -0.00165 2.10858 R12 2.05779 0.00013 -0.00011 0.00052 0.00041 2.05820 R13 2.63174 -0.00118 -0.00069 -0.00261 -0.00329 2.62845 R14 2.62734 0.00137 -0.00584 0.00562 -0.00022 2.62713 R15 2.05700 0.00087 -0.00066 0.00591 0.00525 2.06225 R16 2.65034 -0.00071 -0.00067 -0.00056 -0.00122 2.64913 R17 2.05700 0.00003 -0.00012 0.00087 0.00075 2.05775 R18 2.05849 -0.00023 0.00006 -0.00023 -0.00017 2.05832 R19 2.76801 0.00030 0.00075 -0.00343 -0.00267 2.76534 R20 3.23548 0.00098 0.00100 0.00726 0.00821 3.24369 A1 1.92171 -0.00039 0.00004 0.00047 0.00050 1.92222 A2 1.99471 0.00015 0.00016 -0.00106 -0.00112 1.99359 A3 1.93796 -0.00023 0.00249 -0.00010 0.00235 1.94031 A4 1.90394 0.00081 -0.00596 0.00039 -0.00553 1.89841 A5 1.80834 0.00058 0.00567 0.01621 0.02180 1.83014 A6 1.88754 -0.00087 -0.00192 -0.01444 -0.01631 1.87123 A7 2.16285 -0.00104 -0.00003 -0.00609 -0.00618 2.15667 A8 2.04290 0.00075 0.00031 0.00425 0.00463 2.04753 A9 2.07743 0.00029 -0.00028 0.00184 0.00155 2.07898 A10 2.16552 0.00035 0.00002 -0.00148 -0.00156 2.16395 A11 2.08950 -0.00082 -0.00048 -0.00364 -0.00417 2.08533 A12 2.02802 0.00047 0.00043 0.00539 0.00588 2.03389 A13 1.93784 -0.00050 -0.00057 -0.00294 -0.00345 1.93440 A14 2.02645 0.00153 -0.00002 0.00180 0.00152 2.02797 A15 1.93507 -0.00062 0.00004 -0.00150 -0.00142 1.93365 A16 1.88571 -0.00036 0.00016 0.00124 0.00150 1.88720 A17 1.89964 0.00014 0.00080 0.00084 0.00162 1.90126 A18 1.76943 -0.00020 -0.00030 0.00096 0.00073 1.77016 A19 2.08784 -0.00029 -0.00070 -0.00315 -0.00384 2.08399 A20 2.10990 0.00022 -0.00058 0.00094 0.00032 2.11022 A21 2.08544 0.00007 0.00129 0.00222 0.00350 2.08895 A22 2.10863 0.00003 0.00165 0.00160 0.00318 2.11181 A23 2.08818 -0.00011 -0.00060 -0.00158 -0.00216 2.08602 A24 2.08618 0.00009 -0.00097 0.00003 -0.00093 2.08525 A25 2.08909 -0.00003 0.00020 -0.00087 -0.00071 2.08838 A26 2.10077 -0.00009 -0.00102 -0.00124 -0.00227 2.09850 A27 2.09332 0.00012 0.00088 0.00212 0.00299 2.09631 A28 2.09126 0.00032 -0.00049 0.00058 0.00007 2.09133 A29 2.09562 0.00005 0.00072 0.00178 0.00250 2.09812 A30 2.09630 -0.00037 -0.00023 -0.00235 -0.00257 2.09373 A31 1.84967 0.00051 -0.00149 0.00011 -0.00125 1.84842 A32 1.74958 -0.00082 -0.00256 -0.01321 -0.01608 1.73350 A33 1.80615 -0.00049 0.00205 -0.00248 -0.00044 1.80570 A34 2.05424 -0.00131 -0.00170 -0.01555 -0.01752 2.03673 D1 -1.85849 -0.00003 0.00786 0.01352 0.02142 -1.83707 D2 1.28544 -0.00005 0.00717 0.01455 0.02177 1.30721 D3 0.29139 0.00085 0.00009 0.01363 0.01371 0.30510 D4 -2.84786 0.00083 -0.00060 0.01465 0.01406 -2.83380 D5 2.43224 -0.00038 -0.00039 -0.00640 -0.00686 2.42538 D6 -0.70701 -0.00039 -0.00108 -0.00538 -0.00651 -0.71352 D7 -2.55887 -0.00085 -0.00256 -0.02356 -0.02614 -2.58502 D8 -0.68524 -0.00153 -0.00170 -0.03091 -0.03262 -0.71786 D9 -0.39942 -0.00063 -0.00712 -0.02341 -0.03053 -0.42995 D10 1.47422 -0.00131 -0.00626 -0.03075 -0.03701 1.43720 D11 1.55628 0.00001 -0.00445 -0.01159 -0.01606 1.54022 D12 -2.85327 -0.00066 -0.00359 -0.01893 -0.02254 -2.87581 D13 0.02108 0.00004 -0.00037 0.00340 0.00303 0.02411 D14 -3.10073 -0.00040 0.00170 -0.01380 -0.01203 -3.11276 D15 -3.12290 0.00006 0.00034 0.00236 0.00268 -3.12022 D16 0.03848 -0.00038 0.00240 -0.01484 -0.01239 0.02609 D17 -0.02613 0.00008 -0.00473 -0.00025 -0.00496 -0.03110 D18 3.11320 0.00024 -0.00291 0.00791 0.00500 3.11820 D19 3.11768 0.00007 -0.00539 0.00074 -0.00461 3.11307 D20 -0.02617 0.00022 -0.00356 0.00889 0.00535 -0.02082 D21 -1.95555 -0.00037 0.00341 0.00406 0.00750 -1.94805 D22 0.20715 -0.00007 0.00313 0.00468 0.00782 0.21498 D23 2.21364 0.00021 0.00276 0.00601 0.00873 2.22237 D24 1.16690 0.00004 0.00140 0.02061 0.02206 1.18895 D25 -2.95359 0.00034 0.00112 0.02124 0.02238 -2.93121 D26 -0.94711 0.00062 0.00075 0.02256 0.02329 -0.92382 D27 -0.03056 0.00045 0.00218 0.01672 0.01888 -0.01168 D28 3.13282 0.00004 -0.00096 0.01374 0.01275 -3.13762 D29 3.12930 0.00004 0.00409 0.00091 0.00499 3.13429 D30 0.00949 -0.00036 0.00095 -0.00207 -0.00114 0.00835 D31 -0.77505 -0.00064 -0.00578 -0.02725 -0.03303 -0.80808 D32 1.41439 -0.00046 -0.00643 -0.02881 -0.03526 1.37913 D33 -2.87332 -0.00053 -0.00561 -0.02699 -0.03258 -2.90589 D34 0.00504 -0.00015 0.00006 -0.00454 -0.00448 0.00056 D35 3.14146 -0.00003 -0.00054 -0.00044 -0.00100 3.14046 D36 -3.13881 0.00001 0.00187 0.00360 0.00550 -3.13330 D37 -0.00239 0.00012 0.00127 0.00769 0.00898 0.00659 D38 0.00919 -0.00035 -0.00570 -0.01216 -0.01789 -0.00870 D39 -3.13707 -0.00012 -0.00126 -0.01236 -0.01366 3.13246 D40 3.12902 0.00006 -0.00255 -0.00921 -0.01178 3.11725 D41 -0.01723 0.00028 0.00188 -0.00941 -0.00755 -0.02478 D42 0.00358 0.00021 0.00458 0.00608 0.01064 0.01421 D43 -3.13284 0.00009 0.00518 0.00197 0.00716 -3.12568 D44 -3.13337 -0.00002 0.00019 0.00629 0.00643 -3.12694 D45 0.01340 -0.00014 0.00079 0.00217 0.00295 0.01635 D46 0.96250 0.00038 0.00382 0.03433 0.03794 1.00044 D47 2.87065 0.00053 0.00201 0.02958 0.03146 2.90211 Item Value Threshold Converged? Maximum Force 0.005213 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.068848 0.001800 NO RMS Displacement 0.012682 0.001200 NO Predicted change in Energy=-2.680015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.180687 -4.495630 -1.466471 2 6 0 -9.422083 -3.232570 -1.274940 3 6 0 -10.027907 -1.973905 -1.166082 4 6 0 -11.515770 -1.750757 -1.199575 5 1 0 -7.540151 -4.305024 -1.261580 6 1 0 -10.200744 -5.080898 -0.513728 7 6 0 -8.014466 -3.326247 -1.204399 8 6 0 -9.223119 -0.827777 -1.020903 9 1 0 -11.813885 -1.216024 -2.125042 10 6 0 -7.837428 -0.927677 -0.970130 11 6 0 -7.229342 -2.187991 -1.054067 12 1 0 -9.694426 0.152501 -0.932306 13 1 0 -7.226571 -0.032260 -0.866129 14 1 0 -6.144832 -2.273416 -0.999877 15 16 0 -11.889350 -4.259757 -2.044686 16 8 0 -12.664001 -5.357761 -1.465283 17 8 0 -12.325874 -2.909638 -1.078787 18 1 0 -11.847113 -1.156365 -0.315297 19 1 0 -9.677016 -5.157403 -2.195250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485761 0.000000 3 C 2.544145 1.401111 0.000000 4 C 3.063986 2.566121 1.504876 0.000000 5 H 2.655323 2.166103 3.410596 4.725851 0.000000 6 H 1.118329 2.145245 3.179441 3.645480 2.870543 7 C 2.475611 1.412493 2.425746 3.839443 1.089151 8 C 3.816885 2.426345 1.407967 2.477915 3.870601 9 H 3.722481 3.241889 2.164186 1.109640 5.343434 10 C 4.297383 2.813639 2.435403 3.776282 3.402908 11 C 3.769047 2.438861 2.808977 4.311127 2.149766 12 H 4.703924 3.413250 2.165055 2.647852 4.961739 13 H 5.385989 3.902484 3.421614 4.632671 4.302467 14 H 4.630774 3.425786 3.898154 5.400003 2.478475 15 S 1.819202 2.781192 3.076042 2.673735 4.419370 16 O 2.628711 3.881070 4.299883 3.794669 5.234844 17 O 2.695829 2.928270 2.482714 1.419107 4.988352 18 H 3.905491 3.333513 2.168343 1.115812 5.418433 19 H 1.105779 2.148708 3.364071 3.997202 2.482838 6 7 8 9 10 6 H 0.000000 7 C 2.887150 0.000000 8 C 4.393406 2.781522 0.000000 9 H 4.487294 4.442545 2.842873 0.000000 10 C 4.800292 2.416477 1.390215 4.150804 0.000000 11 C 4.182118 1.390916 2.413800 4.807259 1.401858 12 H 5.274471 3.872723 1.091295 2.790625 2.148641 13 H 5.870148 3.403756 2.154763 4.902000 1.088914 14 H 4.956685 2.155415 3.400907 5.875562 2.162586 15 S 2.422704 4.073358 4.464908 3.045729 5.354951 16 O 2.655136 5.080678 5.705953 4.279248 6.570131 17 O 3.090281 4.333310 3.736922 2.055508 4.907761 18 H 4.260500 4.493113 2.737004 1.811033 4.069235 19 H 1.762855 2.664394 4.508967 4.483927 4.772377 11 12 13 14 15 11 C 0.000000 12 H 3.401378 0.000000 13 H 2.163910 2.475645 0.000000 14 H 1.089218 4.299913 2.492153 0.000000 15 S 5.195115 5.052040 6.403299 6.167387 0.000000 16 O 6.304924 6.282152 7.634500 7.226988 1.463354 17 O 5.147429 4.040133 5.858960 6.214200 1.716489 18 H 4.788929 2.593819 4.787111 5.850851 3.552972 19 H 4.013829 5.458060 5.834238 4.714088 2.392249 16 17 18 19 16 O 0.000000 17 O 2.501402 0.000000 18 H 4.431873 1.971318 0.000000 19 H 3.081408 3.649024 4.924616 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 -0.736433 -1.286402 0.087397 2 6 0 0.605969 -0.650338 0.057966 3 6 0 0.805686 0.735792 0.014766 4 6 0 -0.308857 1.746921 0.023032 5 1 0 1.579994 -2.583666 0.132279 6 1 0 -0.958085 -1.670327 1.114106 7 6 0 1.729325 -1.506504 0.071691 8 6 0 2.116791 1.245385 -0.045973 9 1 0 -0.375124 2.269199 -0.953766 10 6 0 3.216191 0.394502 -0.049811 11 6 0 3.020457 -0.991959 0.018146 12 1 0 2.273230 2.324994 -0.075873 13 1 0 4.224542 0.801738 -0.105693 14 1 0 3.878689 -1.662542 0.030466 15 16 0 -2.092721 -0.191661 -0.433680 16 8 0 -3.265019 -0.611763 0.334849 17 8 0 -1.599216 1.254227 0.348748 18 1 0 -0.151427 2.503323 0.828083 19 1 0 -0.769179 -2.180234 -0.562786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4316156 0.6740347 0.5427254 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 339.1576622954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000025 -0.000488 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704342143994E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9979 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 -0.000631088 -0.001158245 0.003675285 2 6 0.000918040 -0.000372051 -0.001185477 3 6 -0.000570790 -0.000287607 -0.000221475 4 6 -0.000149914 -0.000795466 -0.000564872 5 1 0.000113613 -0.000029669 -0.000276453 6 1 0.000820601 0.001526700 -0.001183773 7 6 -0.000484611 -0.000311816 0.000014528 8 6 -0.001533973 0.001328003 0.001150086 9 1 0.000087681 0.000248202 -0.000288629 10 6 0.001392057 0.000167380 -0.000399764 11 6 0.000181825 0.000196020 0.000060803 12 1 0.000167419 -0.000342183 -0.000514542 13 1 -0.000006156 -0.000267472 0.000328465 14 1 -0.000060765 -0.000024757 -0.000074701 15 16 0.000044972 0.002783553 -0.001693111 16 8 -0.000996042 -0.001087917 -0.000407714 17 8 -0.000129656 -0.000569444 0.002172329 18 1 -0.000052082 0.000251421 -0.000281717 19 1 0.000888870 -0.001254653 -0.000309269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675285 RMS 0.000963455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822200 RMS 0.000486248 Search for a local minimum. Step number 9 out of a maximum of 111 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= -3.79D-04 DEPred=-2.68D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 3.9077D+00 4.0126D-01 Trust test= 1.41D+00 RLast= 1.34D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00571 0.00900 0.01054 0.01593 0.01714 Eigenvalues --- 0.01829 0.02015 0.02100 0.02221 0.02510 Eigenvalues --- 0.02684 0.04621 0.05790 0.07669 0.08155 Eigenvalues --- 0.09585 0.11650 0.11918 0.12681 0.12776 Eigenvalues --- 0.14815 0.15598 0.15996 0.16003 0.16006 Eigenvalues --- 0.16115 0.19980 0.21799 0.21999 0.22161 Eigenvalues --- 0.23182 0.24297 0.24800 0.30596 0.30905 Eigenvalues --- 0.33631 0.33690 0.34207 0.37154 0.37231 Eigenvalues --- 0.37735 0.39344 0.39807 0.40315 0.41600 Eigenvalues --- 0.42811 0.47147 0.49199 0.49812 0.56767 Eigenvalues --- 0.68560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.80113281D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75031 -0.75031 Iteration 1 RMS(Cart)= 0.02051221 RMS(Int)= 0.00057115 Iteration 2 RMS(Cart)= 0.00061907 RMS(Int)= 0.00022413 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00022413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80768 -0.00006 -0.00137 -0.00198 -0.00318 2.80451 R2 2.11334 -0.00182 0.00434 -0.00509 -0.00074 2.11259 R3 3.43779 0.00172 0.01477 0.01452 0.02924 3.46703 R4 2.08962 0.00136 0.00156 -0.00122 0.00034 2.08995 R5 2.64772 0.00048 0.00137 0.00123 0.00275 2.65046 R6 2.66922 -0.00025 0.00085 -0.00193 -0.00114 2.66809 R7 2.84380 -0.00018 0.00018 -0.00059 -0.00036 2.84344 R8 2.66067 0.00065 -0.00040 -0.00098 -0.00138 2.65929 R9 2.09692 0.00034 -0.00118 0.00063 -0.00055 2.09637 R10 2.68172 -0.00021 0.00092 -0.00004 0.00071 2.68243 R11 2.10858 -0.00007 -0.00124 -0.00030 -0.00154 2.10704 R12 2.05820 0.00009 0.00031 0.00021 0.00052 2.05871 R13 2.62845 0.00035 -0.00247 0.00103 -0.00144 2.62701 R14 2.62713 0.00139 -0.00016 0.00017 0.00006 2.62719 R15 2.06225 -0.00042 0.00394 -0.00481 -0.00088 2.06137 R16 2.64913 0.00014 -0.00091 0.00096 0.00010 2.64923 R17 2.05775 -0.00019 0.00056 -0.00094 -0.00038 2.05737 R18 2.05832 -0.00006 -0.00013 0.00011 -0.00002 2.05830 R19 2.76534 0.00118 -0.00201 0.00344 0.00143 2.76677 R20 3.24369 0.00013 0.00616 -0.00234 0.00366 3.24735 A1 1.92222 -0.00017 0.00038 0.00021 0.00066 1.92287 A2 1.99359 -0.00073 -0.00084 -0.00941 -0.01086 1.98273 A3 1.94031 -0.00024 0.00176 0.00073 0.00247 1.94278 A4 1.89841 0.00105 -0.00415 0.00031 -0.00373 1.89468 A5 1.83014 -0.00024 0.01636 0.00594 0.02219 1.85233 A6 1.87123 0.00041 -0.01224 0.00358 -0.00849 1.86273 A7 2.15667 -0.00019 -0.00464 -0.00056 -0.00539 2.15128 A8 2.04753 0.00003 0.00347 0.00031 0.00399 2.05152 A9 2.07898 0.00016 0.00116 0.00024 0.00140 2.08038 A10 2.16395 0.00027 -0.00117 -0.00011 -0.00167 2.16228 A11 2.08533 0.00011 -0.00313 0.00088 -0.00216 2.08317 A12 2.03389 -0.00038 0.00441 -0.00080 0.00383 2.03773 A13 1.93440 -0.00024 -0.00258 0.00083 -0.00160 1.93280 A14 2.02797 0.00048 0.00114 -0.00529 -0.00498 2.02299 A15 1.93365 -0.00010 -0.00106 0.00048 -0.00035 1.93330 A16 1.88720 0.00006 0.00112 0.00529 0.00670 1.89391 A17 1.90126 -0.00010 0.00121 -0.00057 0.00058 1.90184 A18 1.77016 -0.00011 0.00055 -0.00064 0.00014 1.77030 A19 2.08399 0.00005 -0.00288 -0.00040 -0.00326 2.08073 A20 2.11022 0.00004 0.00024 -0.00069 -0.00054 2.10968 A21 2.08895 -0.00009 0.00263 0.00112 0.00378 2.09272 A22 2.11181 -0.00044 0.00239 -0.00080 0.00135 2.11316 A23 2.08602 0.00019 -0.00162 0.00055 -0.00134 2.08468 A24 2.08525 0.00026 -0.00070 0.00076 -0.00021 2.08504 A25 2.08838 -0.00006 -0.00054 -0.00001 -0.00047 2.08791 A26 2.09850 0.00018 -0.00170 0.00048 -0.00127 2.09723 A27 2.09631 -0.00011 0.00225 -0.00047 0.00173 2.09804 A28 2.09133 0.00020 0.00006 0.00047 0.00055 2.09188 A29 2.09812 -0.00014 0.00188 -0.00023 0.00163 2.09975 A30 2.09373 -0.00006 -0.00193 -0.00025 -0.00219 2.09154 A31 1.84842 0.00049 -0.00094 0.00476 0.00420 1.85262 A32 1.73350 0.00031 -0.01207 -0.00806 -0.02126 1.71225 A33 1.80570 -0.00033 -0.00033 0.00300 0.00284 1.80854 A34 2.03673 -0.00098 -0.01314 -0.01516 -0.02935 2.00737 D1 -1.83707 -0.00027 0.01607 0.01777 0.03389 -1.80318 D2 1.30721 -0.00031 0.01634 0.01793 0.03434 1.34156 D3 0.30510 0.00045 0.01029 0.01153 0.02174 0.32684 D4 -2.83380 0.00041 0.01055 0.01169 0.02219 -2.81161 D5 2.42538 0.00027 -0.00515 0.00994 0.00465 2.43004 D6 -0.71352 0.00023 -0.00488 0.01010 0.00510 -0.70841 D7 -2.58502 -0.00086 -0.01962 -0.02671 -0.04624 -2.63126 D8 -0.71786 -0.00097 -0.02448 -0.02507 -0.04953 -0.76740 D9 -0.42995 -0.00079 -0.02291 -0.03282 -0.05573 -0.48568 D10 1.43720 -0.00090 -0.02777 -0.03118 -0.05902 1.37818 D11 1.54022 -0.00036 -0.01205 -0.02400 -0.03604 1.50418 D12 -2.87581 -0.00048 -0.01691 -0.02236 -0.03934 -2.91515 D13 0.02411 -0.00012 0.00228 -0.00732 -0.00507 0.01904 D14 -3.11276 -0.00019 -0.00903 0.00166 -0.00733 -3.12009 D15 -3.12022 -0.00008 0.00201 -0.00748 -0.00553 -3.12575 D16 0.02609 -0.00015 -0.00930 0.00150 -0.00778 0.01831 D17 -0.03110 0.00020 -0.00372 0.00482 0.00110 -0.03000 D18 3.11820 0.00014 0.00375 0.00012 0.00387 3.12207 D19 3.11307 0.00017 -0.00346 0.00497 0.00154 3.11461 D20 -0.02082 0.00010 0.00402 0.00027 0.00431 -0.01651 D21 -1.94805 -0.00012 0.00562 0.01540 0.02115 -1.92689 D22 0.21498 0.00013 0.00587 0.01916 0.02502 0.24000 D23 2.22237 0.00023 0.00655 0.01524 0.02173 2.24410 D24 1.18895 -0.00005 0.01655 0.00667 0.02334 1.21229 D25 -2.93121 0.00020 0.01679 0.01042 0.02721 -2.90400 D26 -0.92382 0.00030 0.01748 0.00651 0.02392 -0.89990 D27 -0.01168 0.00011 0.01417 -0.00809 0.00606 -0.00562 D28 -3.13762 -0.00013 0.00957 -0.04607 -0.03651 3.10906 D29 3.13429 0.00004 0.00374 0.00023 0.00398 3.13826 D30 0.00835 -0.00019 -0.00086 -0.03775 -0.03859 -0.03024 D31 -0.80808 -0.00027 -0.02478 -0.03606 -0.06065 -0.86873 D32 1.37913 -0.00018 -0.02646 -0.03449 -0.06096 1.31817 D33 -2.90589 -0.00032 -0.02444 -0.03346 -0.05774 -2.96363 D34 0.00056 0.00000 -0.00336 0.00443 0.00107 0.00163 D35 3.14046 0.00000 -0.00075 -0.00151 -0.00228 3.13817 D36 -3.13330 -0.00007 0.00413 -0.00027 0.00388 -3.12942 D37 0.00659 -0.00006 0.00674 -0.00622 0.00053 0.00712 D38 -0.00870 0.00000 -0.01342 0.01281 -0.00063 -0.00933 D39 3.13246 0.00007 -0.01025 0.01481 0.00454 3.13699 D40 3.11725 0.00023 -0.00884 0.05077 0.04194 -3.12400 D41 -0.02478 0.00031 -0.00567 0.05277 0.04710 0.02232 D42 0.01421 -0.00005 0.00798 -0.01089 -0.00292 0.01129 D43 -3.12568 -0.00005 0.00537 -0.00496 0.00041 -3.12527 D44 -3.12694 -0.00012 0.00482 -0.01289 -0.00809 -3.13503 D45 0.01635 -0.00013 0.00221 -0.00696 -0.00476 0.01159 D46 1.00044 0.00062 0.02847 0.03767 0.06565 1.06609 D47 2.90211 0.00116 0.02360 0.04099 0.06425 2.96636 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.125336 0.001800 NO RMS Displacement 0.020750 0.001200 NO Predicted change in Energy=-2.485694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.177377 -4.495252 -1.451900 2 6 0 -9.416006 -3.234583 -1.268813 3 6 0 -10.026208 -1.976525 -1.158679 4 6 0 -11.515008 -1.760601 -1.189131 5 1 0 -7.535246 -4.304460 -1.268443 6 1 0 -10.221787 -5.062063 -0.489333 7 6 0 -8.008303 -3.324939 -1.208438 8 6 0 -9.222750 -0.830437 -1.012918 9 1 0 -11.818447 -1.246958 -2.124412 10 6 0 -7.836503 -0.926638 -0.969837 11 6 0 -7.225924 -2.185256 -1.061667 12 1 0 -9.694412 0.151610 -0.957876 13 1 0 -7.229042 -0.029736 -0.860933 14 1 0 -6.140808 -2.266004 -1.012948 15 16 0 -11.890000 -4.237742 -2.057412 16 8 0 -12.679762 -5.352834 -1.531608 17 8 0 -12.313721 -2.923780 -1.034206 18 1 0 -11.843766 -1.148998 -0.316734 19 1 0 -9.679695 -5.163401 -2.179244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484080 0.000000 3 C 2.540240 1.402564 0.000000 4 C 3.055588 2.566083 1.504684 0.000000 5 H 2.655355 2.163768 3.411191 4.723982 0.000000 6 H 1.117936 2.143958 3.163356 3.614110 2.898012 7 C 2.476649 1.411891 2.427476 3.839857 1.089424 8 C 3.812465 2.425437 1.407234 2.480061 3.870632 9 H 3.700919 3.233331 2.162644 1.109349 5.331679 10 C 4.295006 2.812618 2.435720 3.778224 3.404350 11 C 3.768214 2.437304 2.809728 4.311939 2.151618 12 H 4.697941 3.411817 2.163185 2.650396 4.961351 13 H 5.383563 3.901309 3.420932 4.633909 4.305007 14 H 4.632074 3.424986 3.898893 5.400786 2.482950 15 S 1.834675 2.783678 3.065052 2.651558 4.426150 16 O 2.646456 3.899764 4.310439 3.791844 5.256842 17 O 2.684765 2.923764 2.479012 1.419482 4.979454 18 H 3.906773 3.339182 2.167300 1.114996 5.424576 19 H 1.105956 2.149129 3.364194 3.990957 2.483143 6 7 8 9 10 6 H 0.000000 7 C 2.904174 0.000000 8 C 4.379369 2.781303 0.000000 9 H 4.447228 4.435562 2.854217 0.000000 10 C 4.798146 2.416255 1.390248 4.158308 0.000000 11 C 4.192705 1.390156 2.413550 4.806360 1.401912 12 H 5.261183 3.871968 1.090831 2.797915 2.148159 13 H 5.866764 3.403875 2.153855 4.913313 1.088716 14 H 4.974586 2.155712 3.399884 5.874469 2.161282 15 S 2.433375 4.076952 4.451395 2.992390 5.345752 16 O 2.685615 5.102875 5.715946 4.236921 6.585131 17 O 3.040614 4.327576 3.733181 2.060480 4.902877 18 H 4.239421 4.498959 2.730545 1.810507 4.066219 19 H 1.777620 2.667576 4.510398 4.462711 4.776000 11 12 13 14 15 11 C 0.000000 12 H 3.400757 0.000000 13 H 2.164849 2.473930 0.000000 14 H 1.089206 4.298370 2.491637 0.000000 15 S 5.192091 5.029513 6.392449 6.166998 0.000000 16 O 6.324456 6.288115 7.648236 7.249513 1.464112 17 O 5.141191 4.040375 5.853159 6.207896 1.718426 18 H 4.790952 2.592753 4.779600 5.852875 3.545763 19 H 4.017377 5.453558 5.839362 4.720050 2.399403 16 17 18 19 16 O 0.000000 17 O 2.506331 0.000000 18 H 4.455002 1.971161 0.000000 19 H 3.075016 3.642130 4.926213 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 -0.729912 -1.288840 0.116461 2 6 0 0.610721 -0.654043 0.069219 3 6 0 0.802993 0.734263 0.016085 4 6 0 -0.318385 1.737514 0.024572 5 1 0 1.588679 -2.582825 0.141970 6 1 0 -0.955917 -1.635547 1.154969 7 6 0 1.736886 -1.505603 0.075086 8 6 0 2.111537 1.247391 -0.052618 9 1 0 -0.406522 2.236581 -0.962251 10 6 0 3.214575 0.401216 -0.061910 11 6 0 3.024581 -0.985933 0.009363 12 1 0 2.261661 2.325424 -0.124853 13 1 0 4.220294 0.814114 -0.119753 14 1 0 3.886905 -1.651288 0.017721 15 16 0 -2.085669 -0.184245 -0.438360 16 8 0 -3.282679 -0.612307 0.287969 17 8 0 -1.595001 1.237697 0.392491 18 1 0 -0.149983 2.512132 0.808680 19 1 0 -0.770960 -2.189576 -0.523952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4424842 0.6729016 0.5429301 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 339.1581606968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000083 -0.000679 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.707138400222E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9979 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 -0.005808843 -0.001638345 0.001046009 2 6 -0.000029552 0.001033449 -0.001042526 3 6 0.000744794 -0.001436322 0.000526887 4 6 -0.000248662 0.000196460 -0.000428506 5 1 0.000387203 0.000203439 -0.000368153 6 1 0.001129561 0.001145950 -0.002258048 7 6 -0.001033201 -0.001220824 0.000078284 8 6 -0.001731885 0.001996815 -0.002223892 9 1 -0.000146960 0.000414779 -0.000263424 10 6 0.001300158 -0.000139531 0.000329471 11 6 0.000827142 0.001051600 0.000768912 12 1 0.000035358 -0.000170840 0.001255732 13 1 0.000177454 -0.000275460 0.000010604 14 1 -0.000001012 -0.000197216 -0.000203159 15 16 0.004005086 0.000850762 0.001264765 16 8 0.000025997 -0.000178594 -0.000941633 17 8 -0.000168106 -0.000639701 0.001419407 18 1 -0.000282039 0.000461843 -0.000026773 19 1 0.000817509 -0.001458265 0.001056044 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808843 RMS 0.001308301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003384588 RMS 0.000647066 Search for a local minimum. Step number 10 out of a maximum of 111 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= -2.80D-04 DEPred=-2.49D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 3.9077D+00 6.7256D-01 Trust test= 1.12D+00 RLast= 2.24D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00451 0.00814 0.01151 0.01600 0.01697 Eigenvalues --- 0.01862 0.02059 0.02099 0.02223 0.02583 Eigenvalues --- 0.02618 0.04419 0.05866 0.07695 0.08482 Eigenvalues --- 0.09563 0.11722 0.11788 0.12509 0.12687 Eigenvalues --- 0.14712 0.15326 0.16000 0.16006 0.16018 Eigenvalues --- 0.16208 0.19917 0.21744 0.21996 0.22103 Eigenvalues --- 0.23038 0.24430 0.24766 0.30573 0.30901 Eigenvalues --- 0.33628 0.33697 0.33869 0.37150 0.37232 Eigenvalues --- 0.37778 0.39224 0.39663 0.40299 0.41680 Eigenvalues --- 0.42983 0.47567 0.49068 0.50772 0.62735 Eigenvalues --- 0.72598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.30887725D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81248 0.74579 -0.55827 Iteration 1 RMS(Cart)= 0.01383752 RMS(Int)= 0.00026642 Iteration 2 RMS(Cart)= 0.00023320 RMS(Int)= 0.00018287 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80451 0.00125 -0.00043 0.00101 0.00070 2.80521 R2 2.11259 -0.00257 0.00337 -0.00609 -0.00272 2.10988 R3 3.46703 -0.00338 0.00551 0.00322 0.00867 3.47570 R4 2.08995 0.00055 0.00110 0.00266 0.00375 2.09371 R5 2.65046 0.00019 0.00051 0.00142 0.00202 2.65249 R6 2.66809 0.00006 0.00084 -0.00172 -0.00091 2.66718 R7 2.84344 0.00026 0.00021 0.00063 0.00089 2.84433 R8 2.65929 0.00104 -0.00004 -0.00046 -0.00052 2.65877 R9 2.09637 0.00045 -0.00078 0.00089 0.00011 2.09648 R10 2.68243 0.00032 0.00055 0.00002 0.00046 2.68289 R11 2.10704 0.00032 -0.00063 0.00003 -0.00060 2.10644 R12 2.05871 0.00001 0.00013 0.00022 0.00035 2.05906 R13 2.62701 0.00115 -0.00157 0.00146 -0.00008 2.62694 R14 2.62719 0.00165 -0.00013 0.00059 0.00049 2.62768 R15 2.06137 -0.00011 0.00309 -0.00235 0.00074 2.06211 R16 2.64923 0.00006 -0.00070 0.00029 -0.00035 2.64888 R17 2.05737 -0.00013 0.00049 -0.00062 -0.00013 2.05725 R18 2.05830 0.00000 -0.00009 0.00026 0.00017 2.05847 R19 2.76677 -0.00022 -0.00176 0.00059 -0.00118 2.76560 R20 3.24735 0.00052 0.00390 0.00430 0.00807 3.25542 A1 1.92287 0.00007 0.00016 0.00135 0.00161 1.92449 A2 1.98273 -0.00098 0.00141 -0.00916 -0.00834 1.97440 A3 1.94278 -0.00001 0.00085 -0.00198 -0.00117 1.94160 A4 1.89468 0.00102 -0.00239 0.00960 0.00737 1.90205 A5 1.85233 -0.00095 0.00801 -0.00149 0.00643 1.85876 A6 1.86273 0.00089 -0.00751 0.00242 -0.00497 1.85776 A7 2.15128 0.00059 -0.00244 -0.00051 -0.00315 2.14813 A8 2.05152 -0.00037 0.00184 0.00062 0.00266 2.05418 A9 2.08038 -0.00021 0.00060 -0.00009 0.00050 2.08088 A10 2.16228 -0.00015 -0.00056 -0.00041 -0.00127 2.16102 A11 2.08317 0.00066 -0.00192 0.00126 -0.00067 2.08250 A12 2.03773 -0.00051 0.00256 -0.00084 0.00193 2.03965 A13 1.93280 0.00003 -0.00162 0.00041 -0.00111 1.93169 A14 2.02299 -0.00061 0.00179 -0.00472 -0.00359 2.01940 A15 1.93330 0.00042 -0.00073 0.00099 0.00046 1.93376 A16 1.89391 0.00034 -0.00042 0.00399 0.00380 1.89771 A17 1.90184 -0.00032 0.00079 -0.00209 -0.00135 1.90049 A18 1.77030 0.00015 0.00038 0.00154 0.00209 1.77239 A19 2.08073 0.00035 -0.00154 0.00080 -0.00071 2.08002 A20 2.10968 0.00014 0.00028 -0.00066 -0.00045 2.10923 A21 2.09272 -0.00049 0.00125 -0.00011 0.00115 2.09387 A22 2.11316 -0.00072 0.00153 -0.00123 0.00017 2.11333 A23 2.08468 0.00043 -0.00095 0.00106 0.00007 2.08475 A24 2.08504 0.00031 -0.00048 0.00059 0.00006 2.08510 A25 2.08791 0.00000 -0.00031 0.00009 -0.00026 2.08765 A26 2.09723 0.00031 -0.00103 0.00001 -0.00111 2.09612 A27 2.09804 -0.00031 0.00135 -0.00020 0.00105 2.09909 A28 2.09188 0.00014 -0.00006 0.00062 0.00059 2.09247 A29 2.09975 -0.00029 0.00109 -0.00068 0.00040 2.10015 A30 2.09154 0.00016 -0.00102 0.00007 -0.00097 2.09057 A31 1.85262 -0.00017 -0.00149 0.00608 0.00489 1.85751 A32 1.71225 0.00101 -0.00499 -0.00704 -0.01300 1.69925 A33 1.80854 -0.00007 -0.00078 -0.00058 -0.00122 1.80733 A34 2.00737 -0.00041 -0.00427 -0.01352 -0.01858 1.98880 D1 -1.80318 -0.00038 0.00560 0.00944 0.01510 -1.78808 D2 1.34156 -0.00051 0.00571 0.00480 0.01060 1.35216 D3 0.32684 0.00031 0.00358 0.01646 0.01997 0.34681 D4 -2.81161 0.00017 0.00369 0.01182 0.01547 -2.79614 D5 2.43004 0.00076 -0.00470 0.01166 0.00683 2.43687 D6 -0.70841 0.00062 -0.00459 0.00701 0.00234 -0.70608 D7 -2.63126 -0.00078 -0.00593 -0.02501 -0.03083 -2.66208 D8 -0.76740 -0.00054 -0.00892 -0.02662 -0.03550 -0.80289 D9 -0.48568 -0.00060 -0.00660 -0.02244 -0.02905 -0.51473 D10 1.37818 -0.00037 -0.00960 -0.02406 -0.03372 1.34446 D11 1.50418 -0.00077 -0.00221 -0.01835 -0.02057 1.48361 D12 -2.91515 -0.00054 -0.00520 -0.01997 -0.02524 -2.94039 D13 0.01904 -0.00008 0.00264 -0.00637 -0.00375 0.01529 D14 -3.12009 -0.00008 -0.00534 -0.00722 -0.01250 -3.13259 D15 -3.12575 0.00006 0.00253 -0.00166 0.00082 -3.12493 D16 0.01831 0.00005 -0.00546 -0.00251 -0.00793 0.01038 D17 -0.03000 0.00031 -0.00298 0.01050 0.00753 -0.02247 D18 3.12207 0.00025 0.00207 0.00734 0.00939 3.13146 D19 3.11461 0.00018 -0.00287 0.00605 0.00322 3.11782 D20 -0.01651 0.00012 0.00218 0.00289 0.00508 -0.01143 D21 -1.92689 0.00006 0.00022 0.00793 0.00826 -1.91864 D22 0.24000 0.00007 -0.00032 0.00998 0.00968 0.24968 D23 2.24410 0.00017 0.00080 0.00963 0.01039 2.25448 D24 1.21229 0.00007 0.00794 0.00876 0.01681 1.22910 D25 -2.90400 0.00008 0.00739 0.01081 0.01823 -2.88578 D26 -0.89990 0.00017 0.00852 0.01046 0.01893 -0.88097 D27 -0.00562 -0.00023 0.00940 0.00401 0.01339 0.00777 D28 3.10906 0.00058 0.01397 0.02230 0.03624 -3.13788 D29 3.13826 -0.00024 0.00204 0.00322 0.00524 -3.13968 D30 -0.03024 0.00057 0.00660 0.02151 0.02810 -0.00214 D31 -0.86873 0.00029 -0.00706 -0.02256 -0.02947 -0.89820 D32 1.31817 0.00015 -0.00825 -0.02226 -0.03051 1.28766 D33 -2.96363 -0.00002 -0.00736 -0.02240 -0.02960 -2.99324 D34 0.00163 -0.00011 -0.00270 -0.00461 -0.00732 -0.00569 D35 3.13817 0.00000 -0.00013 -0.00138 -0.00153 3.13665 D36 -3.12942 -0.00018 0.00234 -0.00780 -0.00543 -3.13485 D37 0.00712 -0.00006 0.00491 -0.00456 0.00036 0.00749 D38 -0.00933 0.00024 -0.00987 -0.00573 -0.01562 -0.02495 D39 3.13699 0.00027 -0.00848 0.01558 0.00706 -3.13913 D40 -3.12400 -0.00057 -0.01444 -0.02403 -0.03848 3.12071 D41 0.02232 -0.00054 -0.01305 -0.00273 -0.01580 0.00652 D42 0.01129 -0.00007 0.00649 0.00599 0.01247 0.02376 D43 -3.12527 -0.00018 0.00392 0.00277 0.00670 -3.11857 D44 -3.13503 -0.00010 0.00511 -0.01532 -0.01026 3.13790 D45 0.01159 -0.00021 0.00254 -0.01854 -0.01602 -0.00444 D46 1.06609 0.00097 0.00887 0.03121 0.03964 1.10572 D47 2.96636 0.00108 0.00551 0.03534 0.04059 3.00695 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.075522 0.001800 NO RMS Displacement 0.013922 0.001200 NO Predicted change in Energy=-1.578641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.177779 -4.496721 -1.438114 2 6 0 -9.413137 -3.235668 -1.268804 3 6 0 -10.025220 -1.977004 -1.162451 4 6 0 -11.515169 -1.765194 -1.188474 5 1 0 -7.532383 -4.304084 -1.272621 6 1 0 -10.229984 -5.050277 -0.469910 7 6 0 -8.005650 -3.324468 -1.212466 8 6 0 -9.222624 -0.830892 -1.014793 9 1 0 -11.823315 -1.264607 -2.129349 10 6 0 -7.835696 -0.925032 -0.981940 11 6 0 -7.224662 -2.183676 -1.067303 12 1 0 -9.696395 0.148314 -0.928418 13 1 0 -7.230224 -0.027915 -0.864731 14 1 0 -6.139241 -2.262469 -1.020166 15 16 0 -11.885447 -4.227282 -2.065937 16 8 0 -12.689446 -5.345760 -1.571572 17 8 0 -12.306013 -2.930997 -1.012159 18 1 0 -11.841390 -1.141381 -0.324213 19 1 0 -9.680991 -5.173486 -2.161111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484452 0.000000 3 C 2.539338 1.403636 0.000000 4 C 3.051585 2.566571 1.505154 0.000000 5 H 2.657559 2.163045 3.411991 4.723943 0.000000 6 H 1.116499 2.144359 3.156985 3.599974 2.911735 7 C 2.478556 1.411411 2.428339 3.840396 1.089609 8 C 3.811800 2.425647 1.406960 2.481703 3.871234 9 H 3.692174 3.230259 2.162300 1.109407 5.327710 10 C 4.295394 2.812410 2.435826 3.779822 3.405068 11 C 3.769427 2.436538 2.809786 4.312571 2.152436 12 H 4.697645 3.412834 2.163302 2.652750 4.962386 13 H 5.383965 3.901034 3.420467 4.635052 4.306193 14 H 4.634258 3.424519 3.899047 5.401501 2.484506 15 S 1.839263 2.780473 3.056220 2.639872 4.425428 16 O 2.654647 3.908754 4.314394 3.787630 5.269702 17 O 2.676249 2.920175 2.476834 1.419724 4.974008 18 H 3.907260 3.342858 2.167806 1.114679 5.428602 19 H 1.107942 2.150139 3.366499 3.990826 2.482295 6 7 8 9 10 6 H 0.000000 7 C 2.911610 0.000000 8 C 4.372057 2.781730 0.000000 9 H 4.429869 4.433764 2.862505 0.000000 10 C 4.797128 2.416469 1.390508 4.163287 0.000000 11 C 4.195980 1.390116 2.413428 4.808351 1.401725 12 H 5.245980 3.872922 1.091222 2.821767 2.148753 13 H 5.863324 3.404331 2.153358 4.921905 1.088648 14 H 4.980847 2.155992 3.399513 5.876624 2.160592 15 S 2.442372 4.073857 4.441958 2.964005 5.336702 16 O 2.711074 5.113954 5.719518 4.209169 6.591615 17 O 3.015838 4.322970 3.730648 2.063484 4.899851 18 H 4.230524 4.501974 2.726030 1.809427 4.065095 19 H 1.782341 2.669375 4.514672 4.457566 4.779636 11 12 13 14 15 11 C 0.000000 12 H 3.401019 0.000000 13 H 2.165265 2.473280 0.000000 14 H 1.089297 4.298097 2.491513 0.000000 15 S 5.186185 5.023121 6.383469 6.162224 0.000000 16 O 6.333793 6.289424 7.653902 7.260573 1.463490 17 O 5.136308 4.037236 5.849210 6.202908 1.722696 18 H 4.790902 2.574759 4.774392 5.852836 3.543773 19 H 4.021061 5.462722 5.844978 4.724380 2.400830 16 17 18 19 16 O 0.000000 17 O 2.508196 0.000000 18 H 4.466756 1.972782 0.000000 19 H 3.070511 3.638625 4.929441 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 -0.728966 -1.289106 0.139511 2 6 0 0.612078 -0.655896 0.074374 3 6 0 0.801008 0.733595 0.012625 4 6 0 -0.324115 1.733318 0.024518 5 1 0 1.592572 -2.582556 0.147700 6 1 0 -0.951612 -1.616776 1.183365 7 6 0 1.739366 -1.505187 0.077174 8 6 0 2.108408 1.248649 -0.057805 9 1 0 -0.425971 2.220280 -0.967086 10 6 0 3.212783 0.403946 -0.076374 11 6 0 3.025625 -0.982776 0.006132 12 1 0 2.257849 2.328670 -0.102371 13 1 0 4.217459 0.819914 -0.128819 14 1 0 3.889823 -1.645857 0.013535 15 16 0 -2.078983 -0.183085 -0.441056 16 8 0 -3.292039 -0.608212 0.258636 17 8 0 -1.591834 1.228969 0.417122 18 1 0 -0.147704 2.518538 0.795762 19 1 0 -0.774828 -2.198166 -0.492186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4472087 0.6728081 0.5434184 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 339.1672032268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 0.000063 -0.000283 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708541986881E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9979 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 -0.006280923 -0.001721290 -0.001572042 2 6 -0.000768397 0.001522664 -0.001171203 3 6 0.001237450 -0.001868131 0.001130406 4 6 -0.000159284 0.000695338 -0.000348693 5 1 0.000432799 0.000316596 -0.000211810 6 1 0.000833577 0.000983744 -0.002320839 7 6 -0.001293858 -0.001575815 0.000204671 8 6 -0.002081767 0.002005387 -0.001285970 9 1 -0.000202120 0.000424671 -0.000197827 10 6 0.001035174 -0.000348423 0.002159439 11 6 0.001206000 0.001464778 -0.000585126 12 1 0.000200630 -0.000248638 0.000018620 13 1 0.000300248 -0.000254753 -0.000532213 14 1 -0.000024499 -0.000285489 -0.000126015 15 16 0.005173408 0.001133303 0.003381846 16 8 0.000092160 -0.000499039 -0.001009432 17 8 0.000160279 -0.000976906 0.000282926 18 1 -0.000368636 0.000372458 0.000055228 19 1 0.000507759 -0.001140455 0.002128032 ------------------------------------------------------------------- Cartesian Forces: Max 0.006280923 RMS 0.001547879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005134658 RMS 0.000776113 Search for a local minimum. Step number 11 out of a maximum of 111 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 7 8 9 10 11 DE= -1.40D-04 DEPred=-1.58D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 3.9077D+00 4.2196D-01 Trust test= 8.89D-01 RLast= 1.41D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00407 0.00816 0.01420 0.01686 0.01856 Eigenvalues --- 0.01900 0.02095 0.02178 0.02222 0.02566 Eigenvalues --- 0.02577 0.04303 0.05874 0.07697 0.08412 Eigenvalues --- 0.09427 0.11661 0.11940 0.12557 0.12636 Eigenvalues --- 0.14658 0.15489 0.16004 0.16006 0.16030 Eigenvalues --- 0.16150 0.19854 0.21582 0.21996 0.22114 Eigenvalues --- 0.22856 0.24353 0.24722 0.30568 0.30905 Eigenvalues --- 0.33501 0.33658 0.33697 0.37144 0.37232 Eigenvalues --- 0.37708 0.38664 0.39511 0.40213 0.41709 Eigenvalues --- 0.43015 0.47997 0.49195 0.51369 0.63074 Eigenvalues --- 0.69646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.47489841D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36162 -0.08249 -0.68218 0.40304 Iteration 1 RMS(Cart)= 0.01542555 RMS(Int)= 0.00021764 Iteration 2 RMS(Cart)= 0.00026808 RMS(Int)= 0.00007215 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80521 0.00123 0.00011 0.00281 0.00289 2.80810 R2 2.10988 -0.00254 -0.00352 -0.00400 -0.00752 2.10235 R3 3.47570 -0.00513 0.00336 -0.00188 0.00147 3.47717 R4 2.09371 -0.00046 0.00061 0.00129 0.00191 2.09562 R5 2.65249 -0.00017 0.00076 0.00069 0.00141 2.65390 R6 2.66718 0.00006 -0.00110 0.00004 -0.00109 2.66609 R7 2.84433 0.00024 0.00012 0.00124 0.00138 2.84571 R8 2.65877 0.00088 -0.00036 0.00077 0.00041 2.65918 R9 2.09648 0.00042 0.00052 0.00005 0.00057 2.09705 R10 2.68289 0.00040 -0.00013 0.00112 0.00102 2.68391 R11 2.10644 0.00036 0.00002 -0.00007 -0.00006 2.10638 R12 2.05906 -0.00008 0.00011 -0.00004 0.00006 2.05912 R13 2.62694 0.00134 0.00090 0.00035 0.00124 2.62818 R14 2.62768 0.00166 0.00028 0.00229 0.00260 2.63028 R15 2.06211 -0.00031 -0.00209 0.00235 0.00026 2.06237 R16 2.64888 0.00002 0.00039 -0.00198 -0.00156 2.64732 R17 2.05725 -0.00010 -0.00045 -0.00001 -0.00046 2.05678 R18 2.05847 -0.00001 0.00013 -0.00017 -0.00005 2.05843 R19 2.76560 -0.00001 0.00105 -0.00139 -0.00034 2.76525 R20 3.25542 -0.00021 0.00063 0.00661 0.00722 3.26264 A1 1.92449 0.00017 0.00056 0.00160 0.00222 1.92671 A2 1.97440 -0.00104 -0.00559 -0.00741 -0.01310 1.96130 A3 1.94160 0.00017 -0.00068 0.00073 0.00021 1.94181 A4 1.90205 0.00066 0.00385 0.00805 0.01190 1.91395 A5 1.85876 -0.00114 -0.00027 -0.00385 -0.00414 1.85463 A6 1.85776 0.00119 0.00240 0.00120 0.00363 1.86139 A7 2.14813 0.00093 -0.00015 -0.00003 -0.00032 2.14781 A8 2.05418 -0.00066 0.00021 0.00065 0.00097 2.05515 A9 2.08088 -0.00027 -0.00005 -0.00062 -0.00066 2.08022 A10 2.16102 -0.00029 -0.00029 -0.00108 -0.00145 2.15957 A11 2.08250 0.00082 0.00083 0.00069 0.00157 2.08407 A12 2.03965 -0.00053 -0.00060 0.00036 -0.00014 2.03952 A13 1.93169 0.00013 0.00054 -0.00046 0.00002 1.93171 A14 2.01940 -0.00106 -0.00330 -0.00349 -0.00682 2.01259 A15 1.93376 0.00066 0.00064 0.00189 0.00262 1.93639 A16 1.89771 0.00047 0.00264 0.00221 0.00486 1.90257 A17 1.90049 -0.00036 -0.00098 -0.00239 -0.00337 1.89712 A18 1.77239 0.00016 0.00050 0.00241 0.00292 1.77531 A19 2.08002 0.00044 0.00038 0.00159 0.00199 2.08201 A20 2.10923 0.00018 -0.00044 0.00043 -0.00004 2.10919 A21 2.09387 -0.00061 0.00006 -0.00199 -0.00191 2.09196 A22 2.11333 -0.00075 -0.00084 -0.00114 -0.00196 2.11137 A23 2.08475 0.00045 0.00052 0.00103 0.00152 2.08627 A24 2.08510 0.00030 0.00034 0.00010 0.00042 2.08552 A25 2.08765 0.00001 0.00006 0.00047 0.00051 2.08816 A26 2.09612 0.00041 0.00016 0.00052 0.00056 2.09667 A27 2.09909 -0.00041 -0.00034 -0.00029 -0.00075 2.09834 A28 2.09247 0.00002 0.00034 0.00041 0.00078 2.09326 A29 2.10015 -0.00031 -0.00041 -0.00077 -0.00120 2.09895 A30 2.09057 0.00030 0.00007 0.00035 0.00041 2.09097 A31 1.85751 -0.00036 0.00345 0.00296 0.00640 1.86391 A32 1.69925 0.00134 -0.00415 -0.00649 -0.01097 1.68828 A33 1.80733 0.00026 0.00053 0.00070 0.00145 1.80878 A34 1.98880 -0.00001 -0.00785 -0.00945 -0.01755 1.97125 D1 -1.78808 -0.00022 0.00629 0.01183 0.01812 -1.76995 D2 1.35216 -0.00029 0.00465 0.00929 0.01391 1.36608 D3 0.34681 0.00003 0.00776 0.01821 0.02590 0.37271 D4 -2.79614 -0.00004 0.00612 0.01566 0.02169 -2.77445 D5 2.43687 0.00097 0.00654 0.01514 0.02172 2.45859 D6 -0.70608 0.00090 0.00489 0.01260 0.01751 -0.68857 D7 -2.66208 -0.00070 -0.01352 -0.02288 -0.03628 -2.69836 D8 -0.80289 -0.00004 -0.01351 -0.02372 -0.03716 -0.84005 D9 -0.51473 -0.00071 -0.01375 -0.02003 -0.03380 -0.54853 D10 1.34446 -0.00004 -0.01375 -0.02087 -0.03468 1.30979 D11 1.48361 -0.00110 -0.01103 -0.02002 -0.03094 1.45267 D12 -2.94039 -0.00044 -0.01103 -0.02086 -0.03182 -2.97220 D13 0.01529 -0.00017 -0.00399 -0.00674 -0.01077 0.00452 D14 -3.13259 0.00003 -0.00171 -0.01197 -0.01374 3.13686 D15 -3.12493 -0.00011 -0.00233 -0.00416 -0.00651 -3.13143 D16 0.01038 0.00009 -0.00005 -0.00939 -0.00947 0.00091 D17 -0.02247 0.00023 0.00503 0.01104 0.01607 -0.00640 D18 3.13146 0.00005 0.00246 0.00886 0.01134 -3.14038 D19 3.11782 0.00017 0.00345 0.00860 0.01204 3.12986 D20 -0.01143 -0.00001 0.00088 0.00642 0.00731 -0.00413 D21 -1.91864 0.00023 0.00587 0.00449 0.01041 -1.90823 D22 0.24968 0.00016 0.00733 0.00437 0.01169 0.26136 D23 2.25448 0.00015 0.00630 0.00655 0.01290 2.26738 D24 1.22910 0.00004 0.00370 0.00960 0.01330 1.24240 D25 -2.88578 -0.00004 0.00516 0.00948 0.01458 -2.87120 D26 -0.88097 -0.00004 0.00413 0.01166 0.01579 -0.86518 D27 0.00777 -0.00035 -0.00108 0.00315 0.00209 0.00985 D28 -3.13788 -0.00010 -0.00222 -0.00017 -0.00239 -3.14027 D29 -3.13968 -0.00016 0.00100 -0.00173 -0.00069 -3.14036 D30 -0.00214 0.00008 -0.00015 -0.00505 -0.00516 -0.00730 D31 -0.89820 0.00050 -0.01428 -0.01258 -0.02666 -0.92486 D32 1.28766 0.00027 -0.01384 -0.01400 -0.02777 1.25990 D33 -2.99324 0.00013 -0.01369 -0.01472 -0.02831 -3.02155 D34 -0.00569 0.00017 -0.00054 0.00294 0.00239 -0.00330 D35 3.13665 0.00013 -0.00079 0.00636 0.00557 -3.14097 D36 -3.13485 -0.00001 -0.00310 0.00072 -0.00239 -3.13724 D37 0.00749 -0.00006 -0.00334 0.00414 0.00079 0.00828 D38 -0.02495 0.00051 0.00139 0.00622 0.00764 -0.01731 D39 -3.13913 -0.00010 0.00933 -0.02334 -0.01401 3.13005 D40 3.12071 0.00026 0.00254 0.00954 0.01211 3.13281 D41 0.00652 -0.00035 0.01048 -0.02003 -0.00954 -0.00301 D42 0.02376 -0.00042 -0.00059 -0.00923 -0.00982 0.01394 D43 -3.11857 -0.00037 -0.00035 -0.01263 -0.01299 -3.13156 D44 3.13790 0.00021 -0.00856 0.02040 0.01186 -3.13343 D45 -0.00444 0.00026 -0.00831 0.01700 0.00870 0.00426 D46 1.10572 0.00088 0.01737 0.02303 0.04059 1.14631 D47 3.00695 0.00096 0.01993 0.02436 0.04435 3.05129 Item Value Threshold Converged? Maximum Force 0.005135 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.095508 0.001800 NO RMS Displacement 0.015529 0.001200 NO Predicted change in Energy=-1.106398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.179166 -4.500579 -1.421284 2 6 0 -9.412694 -3.237056 -1.265794 3 6 0 -10.025042 -1.977706 -1.159204 4 6 0 -11.516032 -1.767952 -1.184588 5 1 0 -7.528926 -4.301399 -1.289637 6 1 0 -10.238247 -5.040150 -0.450167 7 6 0 -8.005350 -3.324039 -1.218182 8 6 0 -9.224185 -0.830509 -1.008510 9 1 0 -11.826727 -1.277534 -2.130324 10 6 0 -7.835930 -0.925365 -0.975427 11 6 0 -7.224805 -2.182182 -1.072698 12 1 0 -9.697935 0.149046 -0.924242 13 1 0 -7.229367 -0.027926 -0.869102 14 1 0 -6.138906 -2.260349 -1.037658 15 16 0 -11.875280 -4.214975 -2.075026 16 8 0 -12.697539 -5.337487 -1.622113 17 8 0 -12.297271 -2.938311 -0.992019 18 1 0 -11.843830 -1.133594 -0.328678 19 1 0 -9.677531 -5.190530 -2.129876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485983 0.000000 3 C 2.541128 1.404384 0.000000 4 C 3.051308 2.566883 1.505886 0.000000 5 H 2.660973 2.163788 3.412793 4.725082 0.000000 6 H 1.112518 2.144279 3.150676 3.588786 2.931021 7 C 2.480116 1.410834 2.428013 3.840237 1.089641 8 C 3.814681 2.427592 1.407175 2.482412 3.872985 9 H 3.688524 3.227180 2.163188 1.109711 5.321804 10 C 4.297871 2.813257 2.435858 3.781118 3.404494 11 C 3.771568 2.436576 2.809024 4.312625 2.151890 12 H 4.700813 3.415217 2.164550 2.654833 4.964330 13 H 5.386171 3.901640 3.420760 4.637102 4.304550 14 H 4.635677 3.423988 3.898296 5.401623 2.482244 15 S 1.840041 2.770471 3.044254 2.628660 4.417590 16 O 2.661381 3.915224 4.317946 3.785362 5.281911 17 O 2.666706 2.912900 2.472598 1.420266 4.968269 18 H 3.911710 3.348605 2.170319 1.114649 5.438457 19 H 1.108952 2.152403 3.374198 3.998462 2.472461 6 7 8 9 10 6 H 0.000000 7 C 2.919027 0.000000 8 C 4.365908 2.783382 0.000000 9 H 4.416274 4.429797 2.869063 0.000000 10 C 4.793587 2.416871 1.391885 4.169445 0.000000 11 C 4.199567 1.390774 2.414262 4.807769 1.400901 12 H 5.238744 3.874734 1.091360 2.832228 2.150359 13 H 5.860995 3.404169 2.154732 4.928277 1.088403 14 H 4.987689 2.155838 3.400623 5.874619 2.160080 15 S 2.449685 4.062550 4.429489 2.938362 5.324190 16 O 2.740434 5.121891 5.723072 4.183278 6.596989 17 O 2.991807 4.315151 3.726521 2.067687 4.894465 18 H 4.225380 4.508125 2.723338 1.807468 4.065083 19 H 1.777200 2.666677 4.524685 4.464368 4.787054 11 12 13 14 15 11 C 0.000000 12 H 3.401916 0.000000 13 H 2.163860 2.475518 0.000000 14 H 1.089273 4.299388 2.490226 0.000000 15 S 5.173376 5.010969 6.369469 6.148389 0.000000 16 O 6.341027 6.291795 7.658940 7.268152 1.463309 17 O 5.129147 4.036448 5.845434 6.195739 1.726514 18 H 4.794631 2.569966 4.775754 5.858189 3.541980 19 H 4.022890 5.474034 5.851114 4.722369 2.405165 16 17 18 19 16 O 0.000000 17 O 2.512624 0.000000 18 H 4.480459 1.975508 0.000000 19 H 3.065920 3.637341 4.939220 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 -0.731150 -1.289596 0.167921 2 6 0 0.610543 -0.656731 0.081397 3 6 0 0.798974 0.733251 0.012558 4 6 0 -0.328352 1.731596 0.024267 5 1 0 1.594075 -2.583172 0.140255 6 1 0 -0.948115 -1.596693 1.214971 7 6 0 1.737876 -1.504988 0.075778 8 6 0 2.105499 1.250589 -0.061581 9 1 0 -0.441782 2.206294 -0.972354 10 6 0 3.210846 0.404872 -0.079350 11 6 0 3.023971 -0.981334 -0.001675 12 1 0 2.254356 2.330482 -0.113906 13 1 0 4.214887 0.819404 -0.147802 14 1 0 3.887603 -1.645140 -0.005903 15 16 0 -2.068359 -0.182699 -0.442325 16 8 0 -3.301712 -0.602553 0.223887 17 8 0 -1.587051 1.221368 0.439599 18 1 0 -0.146430 2.529212 0.781337 19 1 0 -0.779978 -2.213682 -0.443189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4496663 0.6736259 0.5443320 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 339.1987338385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 0.000140 -0.000014 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710583510055E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9979 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 -0.005425972 -0.000604079 -0.004047303 2 6 -0.000829385 0.001275175 -0.000775639 3 6 0.001261598 -0.001199663 0.001817828 4 6 -0.000108651 0.000837141 -0.000210800 5 1 0.000263469 0.000255637 0.000002558 6 1 0.000206430 0.000490857 -0.000951042 7 6 -0.001131101 -0.001389818 -0.000001147 8 6 -0.001268692 0.001169456 -0.001475703 9 1 -0.000207220 0.000224435 -0.000057129 10 6 0.000018787 0.000118919 0.000515453 11 6 0.001147205 0.001002345 -0.000480622 12 1 0.000274249 -0.000494508 0.000206908 13 1 0.000204729 -0.000145257 0.000186133 14 1 0.000012903 -0.000278482 0.000085451 15 16 0.005068593 0.000839520 0.004524817 16 8 0.000375044 -0.000435153 -0.000991100 17 8 0.000273730 -0.000963755 -0.000710773 18 1 -0.000251986 0.000070731 0.000077640 19 1 0.000116268 -0.000773500 0.002284468 ------------------------------------------------------------------- Cartesian Forces: Max 0.005425972 RMS 0.001480593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754990 RMS 0.000723491 Search for a local minimum. Step number 12 out of a maximum of 111 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 8 9 10 11 12 DE= -2.04D-04 DEPred=-1.11D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 3.9077D+00 4.1954D-01 Trust test= 1.85D+00 RLast= 1.40D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00363 0.00850 0.01595 0.01775 0.01874 Eigenvalues --- 0.01898 0.02108 0.02191 0.02225 0.02452 Eigenvalues --- 0.02630 0.04490 0.05839 0.07611 0.07866 Eigenvalues --- 0.09024 0.11452 0.12008 0.12252 0.12575 Eigenvalues --- 0.14507 0.15510 0.15948 0.16005 0.16009 Eigenvalues --- 0.16114 0.19685 0.20752 0.21981 0.22129 Eigenvalues --- 0.22533 0.24107 0.24777 0.30539 0.30952 Eigenvalues --- 0.33022 0.33645 0.33707 0.37100 0.37185 Eigenvalues --- 0.37237 0.38165 0.39460 0.40166 0.41770 Eigenvalues --- 0.42976 0.48124 0.49073 0.50331 0.59021 Eigenvalues --- 0.71572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.53238761D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68103 -0.07810 -0.51499 -0.88774 0.79979 Iteration 1 RMS(Cart)= 0.02007579 RMS(Int)= 0.00034908 Iteration 2 RMS(Cart)= 0.00039107 RMS(Int)= 0.00018487 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80810 0.00070 0.00358 0.00097 0.00430 2.81240 R2 2.10235 -0.00108 -0.01146 0.00139 -0.01007 2.09228 R3 3.47717 -0.00575 -0.00694 -0.00164 -0.00856 3.46861 R4 2.09562 -0.00093 0.00193 -0.00223 -0.00030 2.09532 R5 2.65390 -0.00039 0.00096 -0.00028 0.00049 2.65439 R6 2.66609 -0.00010 -0.00229 0.00080 -0.00151 2.66458 R7 2.84571 0.00015 0.00125 0.00100 0.00227 2.84798 R8 2.65918 0.00011 0.00027 -0.00025 0.00005 2.65923 R9 2.09705 0.00021 0.00167 -0.00096 0.00071 2.09775 R10 2.68391 0.00021 0.00005 0.00138 0.00170 2.68561 R11 2.10638 0.00017 0.00078 -0.00086 -0.00007 2.10631 R12 2.05912 -0.00011 -0.00003 -0.00023 -0.00026 2.05886 R13 2.62818 0.00112 0.00330 -0.00036 0.00292 2.63110 R14 2.63028 0.00065 0.00225 0.00182 0.00408 2.63436 R15 2.06237 -0.00055 -0.00365 0.00240 -0.00125 2.06112 R16 2.64732 0.00032 -0.00029 -0.00127 -0.00158 2.64574 R17 2.05678 0.00001 -0.00103 0.00076 -0.00027 2.05651 R18 2.05843 0.00004 0.00021 -0.00025 -0.00004 2.05839 R19 2.76525 -0.00018 0.00132 -0.00163 -0.00030 2.76495 R20 3.26264 -0.00081 0.00353 0.00075 0.00441 3.26705 A1 1.92671 0.00011 0.00214 -0.00035 0.00188 1.92859 A2 1.96130 -0.00054 -0.01400 -0.00436 -0.01798 1.94332 A3 1.94181 0.00024 -0.00223 0.00526 0.00346 1.94527 A4 1.91395 0.00008 0.01664 -0.00223 0.01430 1.92825 A5 1.85463 -0.00087 -0.01442 -0.00061 -0.01511 1.83951 A6 1.86139 0.00098 0.01177 0.00253 0.01425 1.87564 A7 2.14781 0.00077 0.00235 -0.00073 0.00141 2.14922 A8 2.05515 -0.00061 -0.00108 0.00067 -0.00038 2.05477 A9 2.08022 -0.00016 -0.00127 0.00004 -0.00114 2.07908 A10 2.15957 -0.00043 -0.00065 -0.00167 -0.00219 2.15737 A11 2.08407 0.00067 0.00380 -0.00057 0.00329 2.08736 A12 2.03952 -0.00024 -0.00330 0.00229 -0.00107 2.03845 A13 1.93171 0.00018 0.00196 -0.00080 0.00091 1.93262 A14 2.01259 -0.00102 -0.00846 -0.00140 -0.00907 2.00352 A15 1.93639 0.00061 0.00317 0.00206 0.00516 1.94154 A16 1.90257 0.00035 0.00499 -0.00037 0.00435 1.90692 A17 1.89712 -0.00023 -0.00435 -0.00053 -0.00482 1.89230 A18 1.77531 0.00012 0.00268 0.00120 0.00369 1.77900 A19 2.08201 0.00034 0.00371 0.00075 0.00448 2.08649 A20 2.10919 0.00003 -0.00060 0.00057 -0.00004 2.10915 A21 2.09196 -0.00037 -0.00308 -0.00139 -0.00445 2.08751 A22 2.11137 -0.00036 -0.00366 0.00032 -0.00330 2.10806 A23 2.08627 0.00023 0.00268 0.00001 0.00263 2.08890 A24 2.08552 0.00013 0.00105 -0.00030 0.00068 2.08620 A25 2.08816 -0.00002 0.00072 0.00008 0.00082 2.08898 A26 2.09667 0.00026 0.00141 -0.00006 0.00135 2.09802 A27 2.09834 -0.00024 -0.00212 -0.00005 -0.00217 2.09617 A28 2.09326 -0.00016 0.00088 -0.00037 0.00048 2.09373 A29 2.09895 -0.00019 -0.00243 -0.00036 -0.00278 2.09617 A30 2.09097 0.00035 0.00155 0.00075 0.00231 2.09328 A31 1.86391 -0.00048 0.00868 -0.00086 0.00743 1.87134 A32 1.68828 0.00120 -0.00432 -0.00525 -0.00918 1.67910 A33 1.80878 0.00042 0.00086 0.00408 0.00515 1.81393 A34 1.97125 0.00023 -0.01172 -0.00520 -0.01638 1.95487 D1 -1.76995 0.00008 0.00730 0.02390 0.03116 -1.73879 D2 1.36608 0.00000 0.00148 0.01888 0.02025 1.38633 D3 0.37271 -0.00012 0.02063 0.01768 0.03827 0.41097 D4 -2.77445 -0.00021 0.01481 0.01267 0.02735 -2.74709 D5 2.45859 0.00094 0.02481 0.02159 0.04657 2.50516 D6 -0.68857 0.00085 0.01899 0.01657 0.03566 -0.65291 D7 -2.69836 -0.00056 -0.02645 -0.02046 -0.04680 -2.74516 D8 -0.84005 0.00021 -0.02497 -0.01812 -0.04299 -0.88304 D9 -0.54853 -0.00074 -0.02101 -0.02556 -0.04668 -0.59521 D10 1.30979 0.00003 -0.01953 -0.02322 -0.04287 1.26692 D11 1.45267 -0.00119 -0.02380 -0.02603 -0.04954 1.40313 D12 -2.97220 -0.00042 -0.02232 -0.02369 -0.04573 -3.01793 D13 0.00452 -0.00012 -0.01247 -0.00990 -0.02241 -0.01789 D14 3.13686 0.00015 -0.00791 -0.00422 -0.01225 3.12462 D15 -3.13143 -0.00003 -0.00657 -0.00482 -0.01136 3.14039 D16 0.00091 0.00024 -0.00201 0.00087 -0.00119 -0.00028 D17 -0.00640 0.00002 0.01955 -0.00332 0.01623 0.00984 D18 -3.14038 -0.00002 0.00973 0.00694 0.01670 -3.12368 D19 3.12986 -0.00006 0.01396 -0.00814 0.00578 3.13564 D20 -0.00413 -0.00010 0.00414 0.00211 0.00625 0.00212 D21 -1.90823 0.00030 0.00793 0.00585 0.01373 -1.89449 D22 0.26136 0.00013 0.00974 0.00360 0.01331 0.27467 D23 2.26738 0.00005 0.00997 0.00567 0.01577 2.28315 D24 1.24240 0.00004 0.00361 0.00031 0.00381 1.24621 D25 -2.87120 -0.00014 0.00541 -0.00194 0.00339 -2.86781 D26 -0.86518 -0.00021 0.00564 0.00014 0.00585 -0.85933 D27 0.00985 -0.00035 -0.00507 -0.00522 -0.01026 -0.00041 D28 -3.14027 0.00003 0.00682 -0.00132 0.00551 -3.13476 D29 -3.14036 -0.00010 -0.00094 0.00006 -0.00079 -3.14115 D30 -0.00730 0.00027 0.01095 0.00395 0.01499 0.00768 D31 -0.92486 0.00057 -0.01484 -0.00645 -0.02113 -0.94599 D32 1.25990 0.00033 -0.01446 -0.00888 -0.02320 1.23669 D33 -3.02155 0.00027 -0.01616 -0.00904 -0.02519 -3.04674 D34 -0.00330 0.00007 0.00089 -0.00083 0.00004 -0.00325 D35 -3.14097 -0.00008 0.00348 -0.00934 -0.00586 3.13635 D36 -3.13724 0.00002 -0.00896 0.00947 0.00047 -3.13677 D37 0.00828 -0.00013 -0.00638 0.00096 -0.00543 0.00284 D38 -0.01731 0.00032 0.01004 0.00652 0.01661 -0.00070 D39 3.13005 0.00029 0.00604 0.01048 0.01655 -3.13659 D40 3.13281 -0.00006 -0.00184 0.00263 0.00085 3.13366 D41 -0.00301 -0.00009 -0.00584 0.00658 0.00079 -0.00223 D42 0.01394 -0.00017 -0.00794 -0.00347 -0.01142 0.00252 D43 -3.13156 -0.00002 -0.01049 0.00499 -0.00553 -3.13709 D44 -3.13343 -0.00014 -0.00396 -0.00743 -0.01134 3.13842 D45 0.00426 0.00001 -0.00651 0.00103 -0.00546 -0.00120 D46 1.14631 0.00059 0.02697 0.01339 0.04125 1.18756 D47 3.05129 0.00054 0.03517 0.01178 0.04737 3.09866 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.114735 0.001800 NO RMS Displacement 0.020201 0.001200 NO Predicted change in Energy=-1.575860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.182087 -4.505225 -1.401192 2 6 0 -9.414128 -3.237558 -1.266415 3 6 0 -10.025166 -1.977808 -1.153774 4 6 0 -11.517534 -1.769258 -1.179248 5 1 0 -7.526084 -4.297494 -1.313436 6 1 0 -10.249425 -5.023429 -0.425078 7 6 0 -8.007115 -3.323311 -1.232265 8 6 0 -9.226392 -0.828352 -1.009107 9 1 0 -11.830766 -1.287107 -2.128829 10 6 0 -7.836117 -0.925228 -0.975790 11 6 0 -7.225580 -2.180275 -1.086594 12 1 0 -9.699526 0.149873 -0.915087 13 1 0 -7.227552 -0.030641 -0.858876 14 1 0 -6.139736 -2.261062 -1.056828 15 16 0 -11.858552 -4.201341 -2.083991 16 8 0 -12.700533 -5.328701 -1.682828 17 8 0 -12.287337 -2.946285 -0.974985 18 1 0 -11.850001 -1.126513 -0.331486 19 1 0 -9.671135 -5.218882 -2.078723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488256 0.000000 3 C 2.544343 1.404644 0.000000 4 C 3.052572 2.566675 1.507085 0.000000 5 H 2.665558 2.165730 3.413480 4.726696 0.000000 6 H 1.107189 2.143573 3.139601 3.573024 2.955122 7 C 2.481121 1.410037 2.426740 3.839392 1.089501 8 C 3.819225 2.430170 1.407202 2.482656 3.875385 9 H 3.688344 3.223066 2.165177 1.110084 5.315786 10 C 4.301269 2.814507 2.435474 3.782408 3.403278 11 C 3.774295 2.437196 2.807701 4.312585 2.150437 12 H 4.705221 3.417539 2.165650 2.656689 4.966045 13 H 5.389368 3.902757 3.421266 4.639975 4.301370 14 H 4.636319 3.423319 3.896947 5.401626 2.476866 15 S 1.835510 2.751821 3.028318 2.617229 4.401509 16 O 2.664583 3.917492 4.320414 3.784537 5.289117 17 O 2.654059 2.902602 2.467252 1.421166 4.960830 18 H 3.916875 3.356200 2.175060 1.114610 5.451202 19 H 1.108795 2.156744 3.389016 4.014742 2.456799 6 7 8 9 10 6 H 0.000000 7 C 2.927440 0.000000 8 C 4.357333 2.785903 0.000000 9 H 4.400398 4.423828 2.871758 0.000000 10 C 4.787753 2.417813 1.394045 4.173449 0.000000 11 C 4.202947 1.392318 2.415979 4.805387 1.400063 12 H 5.225471 3.876579 1.090697 2.842581 2.152166 13 H 5.852164 3.404234 2.157377 4.937719 1.088258 14 H 4.991926 2.155518 3.403290 5.872444 2.160723 15 S 2.452980 4.041032 4.411428 2.914711 5.304810 16 O 2.771833 5.123746 5.725094 4.158111 6.599471 17 O 2.961420 4.304490 3.722389 2.071879 4.888561 18 H 4.213853 4.517200 2.726058 1.804606 4.070247 19 H 1.762715 2.660572 4.540775 4.486131 4.797835 11 12 13 14 15 11 C 0.000000 12 H 3.402854 0.000000 13 H 2.161662 2.479193 0.000000 14 H 1.089251 4.301721 2.489438 0.000000 15 S 5.152082 4.996078 6.351520 6.125733 0.000000 16 O 6.343753 6.293667 7.661714 7.269549 1.463149 17 O 5.120607 4.035659 5.840880 6.186212 1.728849 18 H 4.802695 2.567936 4.779760 5.866894 3.539197 19 H 4.024698 5.493486 5.863188 4.718448 2.412512 16 17 18 19 16 O 0.000000 17 O 2.519460 0.000000 18 H 4.495322 1.979122 0.000000 19 H 3.057131 3.636956 4.954572 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 -0.736493 -1.287967 0.203373 2 6 0 0.606011 -0.656017 0.088353 3 6 0 0.796993 0.733747 0.016893 4 6 0 -0.331641 1.732448 0.026213 5 1 0 1.591704 -2.583947 0.131707 6 1 0 -0.945294 -1.566230 1.254487 7 6 0 1.731555 -1.505167 0.070994 8 6 0 2.102251 1.252360 -0.070041 9 1 0 -0.454716 2.195676 -0.975065 10 6 0 3.207764 0.403265 -0.085581 11 6 0 3.019159 -0.982140 -0.013076 12 1 0 2.252534 2.331537 -0.119143 13 1 0 4.213307 0.814660 -0.148373 14 1 0 3.880308 -1.649099 -0.020668 15 16 0 -2.052475 -0.183105 -0.442048 16 8 0 -3.309953 -0.597465 0.180735 17 8 0 -1.582009 1.214681 0.460045 18 1 0 -0.147640 2.542859 0.769002 19 1 0 -0.788497 -2.236668 -0.368194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4501658 0.6757129 0.5459772 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 339.2951655059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000475 0.000245 0.000214 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713058889193E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9979 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 -0.003138719 0.001109071 -0.005546477 2 6 -0.000096831 0.000154401 -0.000038400 3 6 0.000451036 0.000351208 0.000776255 4 6 -0.000008391 0.000606518 0.000222465 5 1 -0.000071027 0.000057401 0.000041911 6 1 -0.000638480 -0.000163120 0.001497706 7 6 -0.000380937 -0.000459639 -0.000088929 8 6 0.000498883 -0.000373826 -0.000081095 9 1 -0.000100191 -0.000040453 0.000073567 10 6 -0.001245640 0.000374863 0.000018925 11 6 0.000455575 0.000079727 -0.000162682 12 1 0.000217093 -0.000393886 -0.000143695 13 1 -0.000009760 0.000097381 -0.000057124 14 1 0.000017087 -0.000075881 -0.000011987 15 16 0.003614412 0.000084295 0.003786460 16 8 0.000567979 -0.000316152 -0.000682740 17 8 0.000094991 -0.000417468 -0.001157005 18 1 0.000042352 -0.000348405 0.000119210 19 1 -0.000269434 -0.000326037 0.001433635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005546477 RMS 0.001192491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004672339 RMS 0.000570878 Search for a local minimum. Step number 13 out of a maximum of 111 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 10 11 12 13 DE= -2.48D-04 DEPred=-1.58D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 3.9077D+00 5.2387D-01 Trust test= 1.57D+00 RLast= 1.75D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00375 0.00848 0.01602 0.01759 0.01805 Eigenvalues --- 0.01908 0.02084 0.02215 0.02259 0.02384 Eigenvalues --- 0.02674 0.05110 0.05697 0.06820 0.07733 Eigenvalues --- 0.08813 0.11348 0.11834 0.12125 0.12521 Eigenvalues --- 0.14418 0.15392 0.15938 0.16005 0.16008 Eigenvalues --- 0.16168 0.19422 0.20826 0.21980 0.22125 Eigenvalues --- 0.22589 0.24118 0.24817 0.30567 0.30948 Eigenvalues --- 0.32710 0.33643 0.33710 0.37037 0.37226 Eigenvalues --- 0.37388 0.38367 0.39827 0.40144 0.41911 Eigenvalues --- 0.42913 0.48276 0.48920 0.49492 0.55560 Eigenvalues --- 0.72794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.51218043D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40533 -0.16264 -0.37221 -0.00343 0.13295 Iteration 1 RMS(Cart)= 0.01846503 RMS(Int)= 0.00023048 Iteration 2 RMS(Cart)= 0.00027730 RMS(Int)= 0.00006816 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81240 -0.00004 0.00277 -0.00085 0.00180 2.81419 R2 2.09228 0.00144 -0.00546 0.00255 -0.00291 2.08938 R3 3.46861 -0.00467 -0.00812 -0.00296 -0.01111 3.45750 R4 2.09532 -0.00079 -0.00019 -0.00090 -0.00109 2.09423 R5 2.65439 -0.00019 -0.00008 0.00071 0.00054 2.65494 R6 2.66458 -0.00027 -0.00061 -0.00081 -0.00142 2.66317 R7 2.84798 -0.00009 0.00119 0.00009 0.00131 2.84929 R8 2.65923 -0.00066 0.00037 -0.00112 -0.00074 2.65848 R9 2.09775 -0.00005 0.00048 -0.00023 0.00025 2.09801 R10 2.68561 -0.00007 0.00078 0.00014 0.00106 2.68667 R11 2.10631 -0.00012 0.00024 -0.00091 -0.00068 2.10563 R12 2.05886 -0.00009 -0.00021 -0.00008 -0.00029 2.05857 R13 2.63110 0.00034 0.00169 0.00061 0.00228 2.63338 R14 2.63436 -0.00097 0.00221 -0.00128 0.00094 2.63530 R15 2.06112 -0.00046 -0.00042 -0.00128 -0.00171 2.05941 R16 2.64574 0.00041 -0.00099 0.00093 -0.00006 2.64568 R17 2.05651 0.00007 -0.00016 0.00031 0.00016 2.05667 R18 2.05839 0.00002 -0.00005 0.00002 -0.00002 2.05836 R19 2.76495 -0.00027 -0.00024 0.00068 0.00043 2.76538 R20 3.26705 -0.00079 0.00201 -0.00079 0.00129 3.26834 A1 1.92859 -0.00012 0.00100 -0.00145 -0.00040 1.92819 A2 1.94332 0.00033 -0.00794 -0.00386 -0.01181 1.93152 A3 1.94527 0.00018 0.00128 0.00308 0.00454 1.94981 A4 1.92825 -0.00051 0.00823 -0.00148 0.00675 1.93500 A5 1.83951 -0.00016 -0.01091 -0.00053 -0.01153 1.82798 A6 1.87564 0.00025 0.00843 0.00461 0.01309 1.88873 A7 2.14922 0.00014 0.00162 -0.00171 -0.00025 2.14897 A8 2.05477 -0.00013 -0.00079 0.00101 0.00029 2.05505 A9 2.07908 -0.00002 -0.00087 0.00069 -0.00013 2.07895 A10 2.15737 -0.00040 -0.00085 -0.00085 -0.00169 2.15569 A11 2.08736 0.00015 0.00209 -0.00051 0.00155 2.08891 A12 2.03845 0.00025 -0.00122 0.00136 0.00011 2.03856 A13 1.93262 0.00011 0.00073 -0.00041 0.00024 1.93286 A14 2.00352 -0.00056 -0.00420 -0.00083 -0.00473 1.99879 A15 1.94154 0.00028 0.00271 0.00071 0.00337 1.94491 A16 1.90692 0.00011 0.00156 -0.00006 0.00140 1.90831 A17 1.89230 0.00006 -0.00268 0.00072 -0.00194 1.89036 A18 1.77900 0.00002 0.00192 -0.00001 0.00183 1.78083 A19 2.08649 0.00004 0.00283 -0.00020 0.00263 2.08912 A20 2.10915 -0.00016 0.00011 -0.00057 -0.00050 2.10865 A21 2.08751 0.00012 -0.00292 0.00081 -0.00211 2.08541 A22 2.10806 0.00021 -0.00202 0.00058 -0.00145 2.10661 A23 2.08890 -0.00009 0.00161 -0.00020 0.00139 2.09029 A24 2.08620 -0.00012 0.00040 -0.00034 0.00004 2.08624 A25 2.08898 0.00002 0.00055 0.00008 0.00059 2.08957 A26 2.09802 -0.00007 0.00100 -0.00066 0.00030 2.09833 A27 2.09617 0.00005 -0.00143 0.00058 -0.00088 2.09529 A28 2.09373 -0.00020 0.00023 -0.00027 -0.00006 2.09368 A29 2.09617 0.00002 -0.00169 -0.00012 -0.00180 2.09437 A30 2.09328 0.00018 0.00145 0.00040 0.00186 2.09514 A31 1.87134 -0.00047 0.00337 0.00072 0.00399 1.87533 A32 1.67910 0.00055 -0.00187 -0.00416 -0.00592 1.67318 A33 1.81393 0.00043 0.00222 0.00313 0.00536 1.81929 A34 1.95487 0.00036 -0.00459 -0.00376 -0.00806 1.94681 D1 -1.73879 0.00042 0.01057 0.02123 0.03181 -1.70698 D2 1.38633 0.00042 0.00565 0.02015 0.02579 1.41212 D3 0.41097 -0.00008 0.01632 0.01559 0.03192 0.44289 D4 -2.74709 -0.00008 0.01140 0.01451 0.02590 -2.72119 D5 2.50516 0.00058 0.02264 0.02090 0.04355 2.54871 D6 -0.65291 0.00058 0.01772 0.01983 0.03754 -0.61537 D7 -2.74516 -0.00035 -0.01763 -0.01843 -0.03606 -2.78122 D8 -0.88304 0.00022 -0.01526 -0.01643 -0.03164 -0.91468 D9 -0.59521 -0.00063 -0.01595 -0.02406 -0.04009 -0.63529 D10 1.26692 -0.00007 -0.01358 -0.02206 -0.03567 1.23125 D11 1.40313 -0.00094 -0.02013 -0.02290 -0.04294 1.36018 D12 -3.01793 -0.00038 -0.01776 -0.02090 -0.03853 -3.05646 D13 -0.01789 0.00005 -0.01054 -0.00654 -0.01709 -0.03498 D14 3.12462 0.00016 -0.00570 -0.00388 -0.00958 3.11503 D15 3.14039 0.00005 -0.00555 -0.00545 -0.01100 3.12939 D16 -0.00028 0.00016 -0.00072 -0.00279 -0.00350 -0.00378 D17 0.00984 -0.00006 0.00936 0.00305 0.01241 0.02225 D18 -3.12368 -0.00018 0.00779 -0.00213 0.00566 -3.11802 D19 3.13564 -0.00006 0.00464 0.00199 0.00665 -3.14090 D20 0.00212 -0.00018 0.00307 -0.00318 -0.00010 0.00202 D21 -1.89449 0.00017 0.00421 -0.00016 0.00401 -1.89048 D22 0.27467 -0.00002 0.00365 -0.00121 0.00244 0.27711 D23 2.28315 -0.00017 0.00529 -0.00127 0.00404 2.28719 D24 1.24621 0.00007 -0.00051 -0.00275 -0.00329 1.24292 D25 -2.86781 -0.00012 -0.00107 -0.00381 -0.00487 -2.87268 D26 -0.85933 -0.00027 0.00057 -0.00387 -0.00327 -0.86260 D27 -0.00041 -0.00004 -0.00619 0.00956 0.00336 0.00295 D28 -3.13476 -0.00012 0.00181 0.00333 0.00513 -3.12963 D29 -3.14115 0.00006 -0.00169 0.01204 0.01037 -3.13078 D30 0.00768 -0.00002 0.00631 0.00581 0.01215 0.01983 D31 -0.94599 0.00046 -0.00316 -0.00148 -0.00465 -0.95064 D32 1.23669 0.00028 -0.00409 -0.00269 -0.00675 1.22994 D33 -3.04674 0.00040 -0.00557 -0.00190 -0.00750 -3.05424 D34 -0.00325 0.00008 0.00141 0.00251 0.00390 0.00064 D35 3.13635 0.00009 -0.00052 0.00600 0.00546 -3.14137 D36 -3.13677 -0.00003 -0.00020 -0.00267 -0.00286 -3.13963 D37 0.00284 -0.00002 -0.00213 0.00082 -0.00130 0.00154 D38 -0.00070 -0.00005 0.01069 -0.01026 0.00043 -0.00027 D39 -3.13659 -0.00006 0.00179 -0.00937 -0.00760 3.13899 D40 3.13366 0.00003 0.00269 -0.00404 -0.00134 3.13232 D41 -0.00223 0.00002 -0.00621 -0.00316 -0.00937 -0.01160 D42 0.00252 0.00003 -0.00824 0.00420 -0.00405 -0.00152 D43 -3.13709 0.00002 -0.00632 0.00072 -0.00560 3.14049 D44 3.13842 0.00004 0.00068 0.00331 0.00398 -3.14079 D45 -0.00120 0.00003 0.00261 -0.00018 0.00242 0.00122 D46 1.18756 0.00010 0.01271 0.01022 0.02316 1.21072 D47 3.09866 -0.00013 0.01616 0.01036 0.02663 3.12529 Item Value Threshold Converged? Maximum Force 0.004672 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.103779 0.001800 NO RMS Displacement 0.018531 0.001200 NO Predicted change in Energy=-9.512788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.185235 -4.506856 -1.384817 2 6 0 -9.415276 -3.238011 -1.262621 3 6 0 -10.025418 -1.977935 -1.145280 4 6 0 -11.518520 -1.770068 -1.174147 5 1 0 -7.525746 -4.295917 -1.329354 6 1 0 -10.267827 -5.005413 -0.401415 7 6 0 -8.008808 -3.323770 -1.238456 8 6 0 -9.227571 -0.828184 -1.001660 9 1 0 -11.830016 -1.287053 -2.124014 10 6 0 -7.836611 -0.925215 -0.977986 11 6 0 -7.226115 -2.179405 -1.097971 12 1 0 -9.699737 0.148661 -0.899286 13 1 0 -7.226761 -0.030407 -0.868945 14 1 0 -6.140075 -2.261103 -1.081169 15 16 0 -11.840915 -4.191511 -2.096740 16 8 0 -12.695800 -5.323665 -1.737746 17 8 0 -12.282823 -2.952104 -0.974303 18 1 0 -11.856812 -1.128851 -0.328003 19 1 0 -9.664699 -5.241790 -2.030619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489206 0.000000 3 C 2.545262 1.404932 0.000000 4 C 3.051563 2.566383 1.507778 0.000000 5 H 2.668417 2.166550 3.413984 4.727181 0.000000 6 H 1.105650 2.142949 3.126935 3.553702 2.980515 7 C 2.481521 1.409287 2.426246 3.838776 1.089349 8 C 3.820544 2.431172 1.406810 2.483011 3.876695 9 H 3.690372 3.221678 2.166059 1.110217 5.311449 10 C 4.302289 2.814644 2.434560 3.782685 3.403194 11 C 3.775672 2.437248 2.806942 4.312551 2.150103 12 H 4.705878 3.417964 2.165408 2.658015 4.966434 13 H 5.390480 3.902985 3.420775 4.640987 4.300691 14 H 4.636693 3.422603 3.896175 5.401613 2.474298 15 S 1.829632 2.736539 3.016824 2.611226 4.384116 16 O 2.663583 3.916317 4.321558 3.785721 5.287013 17 O 2.643039 2.896153 2.464572 1.421726 4.955974 18 H 3.914325 3.359042 2.177817 1.114253 5.458126 19 H 1.108217 2.160361 3.400984 4.027784 2.441632 6 7 8 9 10 6 H 0.000000 7 C 2.937981 0.000000 8 C 4.346455 2.787365 0.000000 9 H 4.385656 4.419735 2.871056 0.000000 10 C 4.784481 2.418794 1.394541 4.170322 0.000000 11 C 4.209932 1.393527 2.416794 4.800516 1.400033 12 H 5.209134 3.877120 1.089793 2.845931 2.151892 13 H 5.849559 3.405051 2.158077 4.933995 1.088342 14 H 5.003163 2.155496 3.404733 5.866151 2.161822 15 S 2.451769 4.021775 4.397811 2.904607 5.287225 16 O 2.789644 5.120231 5.725363 4.146447 6.598129 17 O 2.933341 4.298269 3.721068 2.073467 4.886419 18 H 4.190226 4.522580 2.730773 1.803163 4.077494 19 H 1.753266 2.654862 4.552993 4.509685 4.804451 11 12 13 14 15 11 C 0.000000 12 H 3.402671 0.000000 13 H 2.161167 2.479636 0.000000 14 H 1.089238 4.302468 2.490367 0.000000 15 S 5.132494 4.985543 6.333457 6.103887 0.000000 16 O 6.341383 6.294900 7.660533 7.265529 1.463379 17 O 5.116899 4.036422 5.840477 6.182415 1.729532 18 H 4.810391 2.571259 4.789213 5.876251 3.536746 19 H 4.024267 5.508003 5.869542 4.712634 2.417307 16 17 18 19 16 O 0.000000 17 O 2.525411 0.000000 18 H 4.504191 1.980767 0.000000 19 H 3.046318 3.634974 4.961907 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 -0.741213 -1.282692 0.233831 2 6 0 0.602166 -0.654393 0.098519 3 6 0 0.795981 0.735151 0.024767 4 6 0 -0.332943 1.734597 0.030557 5 1 0 1.585548 -2.584701 0.127018 6 1 0 -0.947535 -1.530577 1.291397 7 6 0 1.724897 -1.505752 0.071061 8 6 0 2.100742 1.252544 -0.070188 9 1 0 -0.457242 2.193254 -0.972819 10 6 0 3.204433 0.400504 -0.095452 11 6 0 3.013749 -0.984710 -0.025335 12 1 0 2.253222 2.330636 -0.116178 13 1 0 4.210321 0.809026 -0.171520 14 1 0 3.872045 -1.655048 -0.045689 15 16 0 -2.038768 -0.184803 -0.443329 16 8 0 -3.313441 -0.596721 0.145745 17 8 0 -1.581067 1.212450 0.467425 18 1 0 -0.151246 2.549866 0.768041 19 1 0 -0.795646 -2.252934 -0.298909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4486046 0.6778062 0.5475324 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 339.4067024940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000609 0.000271 0.000250 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714423189588E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9979 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 -0.001189103 0.001491303 -0.005086973 2 6 0.000337839 -0.000368340 0.000443842 3 6 -0.000182774 0.000813236 0.000424097 4 6 0.000099738 0.000318295 0.000511309 5 1 -0.000213653 -0.000069765 0.000254186 6 1 -0.001036772 -0.000287328 0.002531198 7 6 0.000392334 0.000466564 -0.000457913 8 6 0.001060695 -0.001017728 0.000127546 9 1 -0.000040426 -0.000127773 0.000112210 10 6 -0.000974146 0.000165775 -0.000489944 11 6 -0.000203756 -0.000350117 -0.000197474 12 1 -0.000000530 -0.000042323 -0.000252386 13 1 -0.000097295 0.000082633 0.000232126 14 1 -0.000028127 0.000072969 0.000114936 15 16 0.001819222 -0.000605698 0.002403880 16 8 0.000718958 0.000009819 -0.000428990 17 8 -0.000226578 -0.000013500 -0.001117501 18 1 0.000195103 -0.000448213 0.000235939 19 1 -0.000430730 -0.000089810 0.000639913 ------------------------------------------------------------------- Cartesian Forces: Max 0.005086973 RMS 0.000987701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002911156 RMS 0.000474267 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -1.36D-04 DEPred=-9.51D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.9077D+00 4.1162D-01 Trust test= 1.43D+00 RLast= 1.37D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00289 0.00904 0.01478 0.01631 0.01775 Eigenvalues --- 0.01912 0.02063 0.02202 0.02235 0.02375 Eigenvalues --- 0.02616 0.05066 0.05787 0.07247 0.07742 Eigenvalues --- 0.08682 0.11424 0.11778 0.12369 0.12493 Eigenvalues --- 0.14426 0.15446 0.16004 0.16007 0.16015 Eigenvalues --- 0.16159 0.19363 0.21421 0.21998 0.22161 Eigenvalues --- 0.22979 0.24475 0.24802 0.30581 0.30908 Eigenvalues --- 0.32415 0.33642 0.33708 0.37067 0.37226 Eigenvalues --- 0.37604 0.38098 0.40091 0.41321 0.41997 Eigenvalues --- 0.43516 0.44863 0.49065 0.49353 0.53476 Eigenvalues --- 0.67988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.29113899D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77841 -0.56837 -0.63786 0.28249 0.14533 Iteration 1 RMS(Cart)= 0.02124505 RMS(Int)= 0.00030993 Iteration 2 RMS(Cart)= 0.00035785 RMS(Int)= 0.00010519 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 -0.00017 0.00096 0.00012 0.00101 2.81520 R2 2.08938 0.00246 -0.00077 0.00363 0.00286 2.09224 R3 3.45750 -0.00291 -0.01233 -0.00314 -0.01546 3.44205 R4 2.09423 -0.00052 -0.00227 -0.00011 -0.00239 2.09184 R5 2.65494 -0.00006 -0.00037 0.00101 0.00059 2.65553 R6 2.66317 -0.00007 -0.00082 -0.00012 -0.00092 2.66224 R7 2.84929 -0.00012 0.00077 0.00045 0.00119 2.85048 R8 2.65848 -0.00072 -0.00066 -0.00036 -0.00101 2.65748 R9 2.09801 -0.00014 0.00008 -0.00015 -0.00007 2.09793 R10 2.68667 -0.00011 0.00068 0.00075 0.00148 2.68815 R11 2.10563 -0.00014 -0.00043 -0.00050 -0.00093 2.10470 R12 2.05857 -0.00005 -0.00036 0.00004 -0.00032 2.05825 R13 2.63338 -0.00036 0.00187 -0.00051 0.00134 2.63472 R14 2.63530 -0.00108 0.00040 -0.00030 0.00009 2.63539 R15 2.05941 -0.00006 -0.00181 0.00162 -0.00019 2.05922 R16 2.64568 0.00002 0.00034 -0.00077 -0.00046 2.64522 R17 2.05667 0.00004 0.00028 0.00000 0.00028 2.05695 R18 2.05836 -0.00003 -0.00003 -0.00010 -0.00013 2.05823 R19 2.76538 -0.00053 0.00059 -0.00127 -0.00068 2.76471 R20 3.26834 -0.00045 -0.00233 0.00530 0.00307 3.27141 A1 1.92819 -0.00027 -0.00110 -0.00170 -0.00288 1.92531 A2 1.93152 0.00077 -0.00615 -0.00310 -0.00913 1.92239 A3 1.94981 0.00012 0.00434 0.00330 0.00758 1.95739 A4 1.93500 -0.00071 0.00209 -0.00103 0.00099 1.93599 A5 1.82798 0.00031 -0.01131 0.00198 -0.00927 1.81871 A6 1.88873 -0.00026 0.01235 0.00090 0.01323 1.90196 A7 2.14897 -0.00031 0.00070 -0.00330 -0.00254 2.14643 A8 2.05505 0.00029 -0.00066 0.00278 0.00202 2.05707 A9 2.07895 0.00003 -0.00013 0.00048 0.00037 2.07932 A10 2.15569 -0.00023 -0.00097 -0.00044 -0.00133 2.15436 A11 2.08891 -0.00021 0.00132 -0.00105 0.00023 2.08914 A12 2.03856 0.00045 -0.00036 0.00150 0.00098 2.03955 A13 1.93286 0.00004 0.00053 -0.00153 -0.00100 1.93186 A14 1.99879 -0.00015 -0.00215 0.00099 -0.00089 1.99790 A15 1.94491 0.00000 0.00252 -0.00001 0.00234 1.94725 A16 1.90831 -0.00007 -0.00063 -0.00094 -0.00167 1.90664 A17 1.89036 0.00021 -0.00088 0.00094 0.00008 1.89044 A18 1.78083 -0.00001 0.00064 0.00076 0.00132 1.78215 A19 2.08912 -0.00015 0.00224 -0.00068 0.00154 2.09067 A20 2.10865 -0.00012 -0.00031 -0.00026 -0.00054 2.10811 A21 2.08541 0.00027 -0.00193 0.00093 -0.00101 2.08439 A22 2.10661 0.00038 -0.00101 0.00055 -0.00043 2.10618 A23 2.09029 -0.00023 0.00098 -0.00038 0.00059 2.09088 A24 2.08624 -0.00015 -0.00001 -0.00017 -0.00019 2.08605 A25 2.08957 0.00004 0.00045 0.00011 0.00056 2.09013 A26 2.09833 -0.00016 0.00044 -0.00073 -0.00025 2.09808 A27 2.09529 0.00012 -0.00097 0.00062 -0.00032 2.09497 A28 2.09368 -0.00011 -0.00036 0.00017 -0.00023 2.09345 A29 2.09437 0.00014 -0.00153 0.00052 -0.00100 2.09336 A30 2.09514 -0.00003 0.00190 -0.00069 0.00122 2.09636 A31 1.87533 -0.00034 0.00122 -0.00031 0.00081 1.87614 A32 1.67318 0.00005 0.00005 -0.00625 -0.00561 1.66756 A33 1.81929 0.00031 0.00481 0.00145 0.00603 1.82532 A34 1.94681 0.00035 0.00049 -0.00369 -0.00265 1.94416 D1 -1.70698 0.00058 0.02136 0.02418 0.04550 -1.66148 D2 1.41212 0.00059 0.01684 0.02188 0.03869 1.45081 D3 0.44289 0.00002 0.01890 0.01953 0.03853 0.48142 D4 -2.72119 0.00003 0.01438 0.01724 0.03172 -2.68947 D5 2.54871 0.00030 0.03340 0.02077 0.05418 2.60289 D6 -0.61537 0.00031 0.02888 0.01848 0.04737 -0.56800 D7 -2.78122 -0.00016 -0.01790 -0.01958 -0.03763 -2.81886 D8 -0.91468 0.00011 -0.01261 -0.02035 -0.03305 -0.94773 D9 -0.63529 -0.00047 -0.02233 -0.02463 -0.04694 -0.68224 D10 1.23125 -0.00019 -0.01703 -0.02540 -0.04236 1.18889 D11 1.36018 -0.00063 -0.02761 -0.02231 -0.04998 1.31020 D12 -3.05646 -0.00035 -0.02231 -0.02308 -0.04540 -3.10186 D13 -0.03498 0.00014 -0.01286 -0.00432 -0.01712 -0.05210 D14 3.11503 0.00014 -0.00234 -0.00463 -0.00695 3.10808 D15 3.12939 0.00013 -0.00828 -0.00201 -0.01025 3.11915 D16 -0.00378 0.00012 0.00223 -0.00233 -0.00008 -0.00386 D17 0.02225 -0.00020 0.00510 0.00075 0.00585 0.02810 D18 -3.11802 -0.00012 0.00170 0.00734 0.00904 -3.10898 D19 -3.14090 -0.00019 0.00077 -0.00151 -0.00074 3.14155 D20 0.00202 -0.00011 -0.00263 0.00509 0.00245 0.00447 D21 -1.89048 0.00003 0.00035 -0.00567 -0.00540 -1.89589 D22 0.27711 -0.00015 -0.00171 -0.00741 -0.00912 0.26799 D23 2.28719 -0.00027 -0.00057 -0.00580 -0.00640 2.28080 D24 1.24292 0.00003 -0.00990 -0.00537 -0.01531 1.22761 D25 -2.87268 -0.00015 -0.01196 -0.00712 -0.01903 -2.89171 D26 -0.86260 -0.00026 -0.01082 -0.00551 -0.01630 -0.87890 D27 0.00295 -0.00003 -0.00238 -0.00342 -0.00581 -0.00286 D28 -3.12963 -0.00012 0.00091 -0.00289 -0.00197 -3.13160 D29 -3.13078 -0.00003 0.00744 -0.00370 0.00372 -3.12706 D30 0.01983 -0.00012 0.01073 -0.00317 0.00755 0.02738 D31 -0.95064 0.00035 0.00763 0.00387 0.01126 -0.93938 D32 1.22994 0.00023 0.00619 0.00182 0.00794 1.23789 D33 -3.05424 0.00043 0.00528 0.00287 0.00801 -3.04624 D34 0.00064 0.00000 0.00308 -0.00209 0.00100 0.00164 D35 -3.14137 -0.00006 0.00085 -0.00385 -0.00298 3.13883 D36 -3.13963 0.00008 -0.00031 0.00449 0.00417 -3.13545 D37 0.00154 0.00001 -0.00254 0.00273 0.00020 0.00174 D38 -0.00027 -0.00008 0.00283 0.00646 0.00928 0.00901 D39 3.13899 0.00010 0.00252 0.00515 0.00768 -3.13651 D40 3.13232 0.00001 -0.00045 0.00592 0.00546 3.13779 D41 -0.01160 0.00019 -0.00075 0.00462 0.00387 -0.00773 D42 -0.00152 0.00010 -0.00316 -0.00369 -0.00684 -0.00837 D43 3.14049 0.00016 -0.00094 -0.00193 -0.00286 3.13763 D44 -3.14079 -0.00009 -0.00287 -0.00238 -0.00525 3.13714 D45 0.00122 -0.00002 -0.00065 -0.00063 -0.00127 -0.00004 D46 1.21072 -0.00024 0.00356 0.00890 0.01249 1.22321 D47 3.12529 -0.00052 0.00580 0.00695 0.01281 3.13810 Item Value Threshold Converged? Maximum Force 0.002911 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.107491 0.001800 NO RMS Displacement 0.021303 0.001200 NO Predicted change in Energy=-8.332755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.189737 -4.506341 -1.368972 2 6 0 -9.415839 -3.237941 -1.261401 3 6 0 -10.025590 -1.977980 -1.137243 4 6 0 -11.519502 -1.771225 -1.165213 5 1 0 -7.525975 -4.294746 -1.345788 6 1 0 -10.296132 -4.977322 -0.372644 7 6 0 -8.009689 -3.323550 -1.250321 8 6 0 -9.227559 -0.828249 -0.999841 9 1 0 -11.829594 -1.278391 -2.110439 10 6 0 -7.836494 -0.925678 -0.982076 11 6 0 -7.226102 -2.178552 -1.112972 12 1 0 -9.698808 0.148563 -0.894057 13 1 0 -7.226171 -0.031312 -0.870595 14 1 0 -6.140096 -2.260954 -1.103587 15 16 0 -11.820463 -4.184946 -2.114040 16 8 0 -12.682033 -5.323409 -1.794627 17 8 0 -12.282152 -2.958146 -0.983241 18 1 0 -11.861615 -1.140747 -0.313205 19 1 0 -9.661216 -5.267672 -1.974270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489741 0.000000 3 C 2.544258 1.405244 0.000000 4 C 3.048057 2.566301 1.508410 0.000000 5 H 2.672254 2.166921 3.414524 4.727476 0.000000 6 H 1.107165 2.142487 3.107065 3.521911 3.014414 7 C 2.483079 1.408798 2.426356 3.838716 1.089181 8 C 3.819739 2.431147 1.406277 2.483858 3.877070 9 H 3.695749 3.222874 2.165864 1.110178 5.310766 10 C 4.302161 2.814056 2.433837 3.783257 3.402841 11 C 3.777204 2.437065 2.806770 4.312996 2.149977 12 H 4.704751 3.418101 2.165205 2.659706 4.966715 13 H 5.390453 3.902543 3.420141 4.641851 4.300298 14 H 4.638080 3.421974 3.895931 5.402004 2.472980 15 S 1.821452 2.721402 3.007723 2.610919 4.364046 16 O 2.657126 3.911717 4.322121 3.790205 5.276793 17 O 2.631329 2.893338 2.465058 1.422508 4.953702 18 H 3.903465 3.358439 2.179676 1.113760 5.460011 19 H 1.106953 2.165226 3.414008 4.041404 2.429162 6 7 8 9 10 6 H 0.000000 7 C 2.955182 0.000000 8 C 4.330131 2.787916 0.000000 9 H 4.365035 4.417483 2.864724 0.000000 10 C 4.778812 2.419037 1.394586 4.164428 0.000000 11 C 4.219749 1.394236 2.417013 4.795558 1.399788 12 H 5.186845 3.877578 1.089691 2.838315 2.151732 13 H 5.842570 3.405426 2.158093 4.927872 1.088491 14 H 5.018522 2.155463 3.405267 5.860851 2.162289 15 S 2.446203 4.001252 4.385431 2.906571 5.270311 16 O 2.798989 5.111409 5.724643 4.145909 6.593901 17 O 2.897271 4.296369 3.723879 2.072911 4.888231 18 H 4.144102 4.525500 2.739959 1.802782 4.085981 19 H 1.747177 2.651651 4.565748 4.542551 4.813208 11 12 13 14 15 11 C 0.000000 12 H 3.402597 0.000000 13 H 2.160877 2.479281 0.000000 14 H 1.089168 4.302802 2.491014 0.000000 15 S 5.112329 4.976854 6.317147 6.081886 0.000000 16 O 6.334190 6.297073 7.656798 7.256246 1.463020 17 O 5.117445 4.041442 5.843114 6.182670 1.731156 18 H 4.817121 2.584075 4.798840 5.883481 3.537209 19 H 4.026695 5.523031 5.879371 4.711340 2.419542 16 17 18 19 16 O 0.000000 17 O 2.532335 0.000000 18 H 4.512467 1.982104 0.000000 19 H 3.026667 3.631165 4.963104 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 -0.747023 -1.272278 0.266703 2 6 0 0.598139 -0.651832 0.108859 3 6 0 0.795772 0.737440 0.034191 4 6 0 -0.332194 1.738917 0.040278 5 1 0 1.576033 -2.585477 0.125777 6 1 0 -0.952876 -1.476976 1.335131 7 6 0 1.716993 -1.506968 0.068638 8 6 0 2.100525 1.250742 -0.074242 9 1 0 -0.452091 2.200683 -0.962165 10 6 0 3.201394 0.395168 -0.105065 11 6 0 3.007209 -0.989478 -0.038318 12 1 0 2.256288 2.328147 -0.122836 13 1 0 4.208332 0.800872 -0.184401 14 1 0 3.862590 -1.663172 -0.065653 15 16 0 -2.025437 -0.188099 -0.445970 16 8 0 -3.313243 -0.600700 0.112370 17 8 0 -1.583551 1.214441 0.467550 18 1 0 -0.154278 2.551503 0.780895 19 1 0 -0.807554 -2.266187 -0.216854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4445410 0.6800157 0.5491133 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 339.5207089568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000982 0.000322 0.000377 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715941311116E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9979 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 0.000979858 0.001289009 -0.002772942 2 6 0.000796047 -0.000813134 0.000794152 3 6 -0.000713581 0.000906487 -0.000463012 4 6 0.000136066 -0.000327844 0.000559251 5 1 -0.000275461 -0.000148341 0.000120548 6 1 -0.001036764 -0.000044300 0.002432332 7 6 0.000645202 0.000868775 -0.000305636 8 6 0.000973950 -0.001006537 0.000678241 9 1 -0.000041876 -0.000059875 0.000090888 10 6 -0.000592609 0.000256544 -0.000802277 11 6 -0.000506081 -0.000744299 0.000109921 12 1 -0.000061772 -0.000001499 -0.000248892 13 1 -0.000123887 0.000070746 0.000131071 14 1 -0.000011569 0.000166895 0.000041963 15 16 -0.000277289 -0.000122302 0.000625166 16 8 0.000276864 -0.000029649 -0.000078513 17 8 -0.000229152 0.000208498 -0.001090790 18 1 0.000283857 -0.000474291 0.000347362 19 1 -0.000221802 0.000005117 -0.000168833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772942 RMS 0.000718157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307310 RMS 0.000367929 Search for a local minimum. Step number 15 out of a maximum of 111 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 11 12 13 14 15 DE= -1.52D-04 DEPred=-8.33D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 3.9077D+00 4.8061D-01 Trust test= 1.82D+00 RLast= 1.60D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00240 0.00910 0.01060 0.01622 0.01771 Eigenvalues --- 0.01934 0.02039 0.02186 0.02217 0.02372 Eigenvalues --- 0.02602 0.04651 0.05918 0.07648 0.08186 Eigenvalues --- 0.08591 0.11419 0.11798 0.12428 0.12497 Eigenvalues --- 0.14441 0.15425 0.16004 0.16008 0.16056 Eigenvalues --- 0.16209 0.19508 0.21556 0.22000 0.22160 Eigenvalues --- 0.23018 0.24594 0.24790 0.30575 0.30906 Eigenvalues --- 0.32830 0.33641 0.33707 0.36696 0.37216 Eigenvalues --- 0.37303 0.37897 0.39659 0.40209 0.41794 Eigenvalues --- 0.42963 0.45821 0.49192 0.50549 0.55502 Eigenvalues --- 0.63408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.28580142D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02109 -0.61531 -0.95474 0.37311 0.17585 Iteration 1 RMS(Cart)= 0.02977007 RMS(Int)= 0.00055739 Iteration 2 RMS(Cart)= 0.00065639 RMS(Int)= 0.00012411 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81520 -0.00044 -0.00111 -0.00040 -0.00144 2.81376 R2 2.09224 0.00231 0.00859 0.00081 0.00941 2.10164 R3 3.44205 -0.00014 -0.01585 0.00276 -0.01301 3.42903 R4 2.09184 -0.00002 -0.00305 -0.00025 -0.00331 2.08853 R5 2.65553 0.00004 0.00030 0.00017 0.00044 2.65597 R6 2.66224 -0.00008 -0.00050 -0.00046 -0.00095 2.66130 R7 2.85048 -0.00021 0.00026 0.00020 0.00035 2.85083 R8 2.65748 -0.00057 -0.00143 -0.00016 -0.00159 2.65589 R9 2.09793 -0.00009 -0.00046 0.00037 -0.00009 2.09784 R10 2.68815 -0.00046 0.00082 -0.00006 0.00069 2.68884 R11 2.10470 -0.00009 -0.00117 0.00017 -0.00101 2.10369 R12 2.05825 0.00000 -0.00031 0.00000 -0.00030 2.05795 R13 2.63472 -0.00065 0.00047 -0.00041 0.00007 2.63479 R14 2.63539 -0.00082 -0.00223 0.00176 -0.00049 2.63490 R15 2.05922 0.00000 -0.00025 -0.00026 -0.00050 2.05871 R16 2.64522 0.00002 0.00065 -0.00059 0.00005 2.64526 R17 2.05695 0.00000 0.00058 -0.00038 0.00021 2.05716 R18 2.05823 -0.00002 -0.00012 -0.00012 -0.00024 2.05799 R19 2.76471 -0.00016 -0.00029 0.00016 -0.00013 2.76458 R20 3.27141 -0.00051 -0.00003 -0.00127 -0.00124 3.27017 A1 1.92531 -0.00033 -0.00453 -0.00150 -0.00623 1.91907 A2 1.92239 0.00080 -0.00194 -0.00545 -0.00737 1.91502 A3 1.95739 -0.00005 0.00765 0.00233 0.00968 1.96707 A4 1.93599 -0.00061 -0.00620 -0.00188 -0.00817 1.92782 A5 1.81871 0.00058 -0.00513 0.00330 -0.00159 1.81712 A6 1.90196 -0.00044 0.01037 0.00373 0.01397 1.91593 A7 2.14643 -0.00070 -0.00342 -0.00386 -0.00705 2.13938 A8 2.05707 0.00055 0.00222 0.00309 0.00519 2.06227 A9 2.07932 0.00016 0.00106 0.00078 0.00180 2.08112 A10 2.15436 0.00004 -0.00058 0.00028 -0.00029 2.15407 A11 2.08914 -0.00039 -0.00122 -0.00056 -0.00174 2.08740 A12 2.03955 0.00036 0.00166 0.00032 0.00193 2.04148 A13 1.93186 -0.00001 -0.00142 -0.00056 -0.00185 1.93001 A14 1.99790 0.00033 0.00335 0.00083 0.00409 2.00199 A15 1.94725 -0.00028 0.00047 -0.00078 -0.00043 1.94682 A16 1.90664 -0.00026 -0.00438 -0.00018 -0.00451 1.90213 A17 1.89044 0.00029 0.00253 0.00078 0.00331 1.89375 A18 1.78215 -0.00006 -0.00044 -0.00002 -0.00048 1.78167 A19 2.09067 -0.00027 -0.00017 -0.00049 -0.00069 2.08998 A20 2.10811 -0.00009 -0.00072 -0.00014 -0.00082 2.10730 A21 2.08439 0.00036 0.00089 0.00063 0.00150 2.08589 A22 2.10618 0.00038 0.00113 -0.00020 0.00097 2.10715 A23 2.09088 -0.00026 -0.00055 -0.00025 -0.00079 2.09009 A24 2.08605 -0.00011 -0.00062 0.00049 -0.00013 2.08593 A25 2.09013 0.00000 0.00027 0.00001 0.00030 2.09043 A26 2.09808 -0.00015 -0.00097 0.00048 -0.00047 2.09761 A27 2.09497 0.00015 0.00064 -0.00047 0.00018 2.09515 A28 2.09345 -0.00005 -0.00065 0.00013 -0.00050 2.09295 A29 2.09336 0.00020 -0.00002 0.00047 0.00045 2.09381 A30 2.09636 -0.00015 0.00066 -0.00060 0.00005 2.09641 A31 1.87614 0.00004 -0.00276 0.00184 -0.00091 1.87523 A32 1.66756 -0.00034 -0.00117 -0.00655 -0.00702 1.66054 A33 1.82532 0.00004 0.00525 0.00105 0.00599 1.83131 A34 1.94416 0.00020 0.00611 -0.00424 0.00226 1.94642 D1 -1.66148 0.00052 0.03908 0.02431 0.06332 -1.59816 D2 1.45081 0.00057 0.03641 0.02488 0.06126 1.51207 D3 0.48142 0.00007 0.02674 0.01723 0.04409 0.52552 D4 -2.68947 0.00012 0.02407 0.01780 0.04203 -2.64744 D5 2.60289 0.00004 0.04361 0.01975 0.06339 2.66628 D6 -0.56800 0.00009 0.04095 0.02032 0.06133 -0.50667 D7 -2.81886 -0.00001 -0.02099 -0.02085 -0.04207 -2.86093 D8 -0.94773 -0.00009 -0.01646 -0.02171 -0.03838 -0.98611 D9 -0.68224 -0.00029 -0.03263 -0.02777 -0.06026 -0.74250 D10 1.18889 -0.00037 -0.02810 -0.02864 -0.05657 1.13232 D11 1.31020 -0.00018 -0.03583 -0.02269 -0.05872 1.25148 D12 -3.10186 -0.00026 -0.03129 -0.02355 -0.05503 3.12629 D13 -0.05210 0.00019 -0.01022 -0.00059 -0.01070 -0.06280 D14 3.10808 0.00006 -0.00185 -0.00300 -0.00482 3.10326 D15 3.11915 0.00013 -0.00755 -0.00120 -0.00867 3.11048 D16 -0.00386 0.00000 0.00082 -0.00361 -0.00279 -0.00665 D17 0.02810 -0.00013 -0.00073 0.00076 0.00002 0.02811 D18 -3.10898 -0.00012 0.00036 0.00072 0.00106 -3.10792 D19 3.14155 -0.00009 -0.00334 0.00122 -0.00213 3.13942 D20 0.00447 -0.00009 -0.00225 0.00118 -0.00109 0.00339 D21 -1.89589 -0.00020 -0.01326 -0.01104 -0.02433 -1.92022 D22 0.26799 -0.00030 -0.01769 -0.01109 -0.02874 0.23925 D23 2.28080 -0.00036 -0.01582 -0.01111 -0.02697 2.25382 D24 1.22761 -0.00008 -0.02140 -0.00870 -0.03010 1.19750 D25 -2.89171 -0.00018 -0.02583 -0.00875 -0.03451 -2.92622 D26 -0.87890 -0.00024 -0.02396 -0.00878 -0.03275 -0.91164 D27 -0.00286 0.00017 0.00070 0.00514 0.00584 0.00298 D28 -3.13160 -0.00008 -0.00254 0.00272 0.00019 -3.13141 D29 -3.12706 0.00006 0.00856 0.00288 0.01137 -3.11569 D30 0.02738 -0.00019 0.00532 0.00046 0.00572 0.03310 D31 -0.93938 0.00015 0.02590 0.00355 0.02919 -0.91019 D32 1.23789 0.00018 0.02299 0.00329 0.02617 1.26405 D33 -3.04624 0.00037 0.02394 0.00408 0.02790 -3.01834 D34 0.00164 0.00000 0.00215 -0.00019 0.00199 0.00363 D35 3.13883 0.00002 0.00141 -0.00059 0.00084 3.13967 D36 -3.13545 0.00000 0.00326 -0.00023 0.00303 -3.13242 D37 0.00174 0.00003 0.00252 -0.00063 0.00188 0.00362 D38 0.00901 -0.00027 -0.00081 -0.00414 -0.00496 0.00404 D39 -3.13651 -0.00006 -0.00186 0.00199 0.00015 -3.13636 D40 3.13779 -0.00002 0.00244 -0.00173 0.00067 3.13846 D41 -0.00773 0.00019 0.00139 0.00440 0.00578 -0.00195 D42 -0.00837 0.00018 -0.00064 0.00165 0.00104 -0.00733 D43 3.13763 0.00015 0.00013 0.00205 0.00218 3.13982 D44 3.13714 -0.00003 0.00039 -0.00447 -0.00407 3.13307 D45 -0.00004 -0.00006 0.00115 -0.00407 -0.00292 -0.00296 D46 1.22321 -0.00046 -0.00763 0.01114 0.00327 1.22648 D47 3.13810 -0.00053 -0.00992 0.01125 0.00128 3.13938 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.140417 0.001800 NO RMS Displacement 0.029829 0.001200 NO Predicted change in Energy=-7.006291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.194778 -4.503145 -1.350352 2 6 0 -9.414099 -3.238794 -1.255399 3 6 0 -10.025425 -1.979761 -1.127020 4 6 0 -11.519911 -1.775398 -1.151567 5 1 0 -7.526036 -4.295422 -1.355167 6 1 0 -10.344088 -4.934109 -0.336036 7 6 0 -8.008377 -3.323869 -1.258209 8 6 0 -9.227059 -0.830562 -0.995844 9 1 0 -11.827816 -1.258336 -2.084427 10 6 0 -7.835977 -0.925656 -0.995262 11 6 0 -7.224790 -2.177604 -1.131484 12 1 0 -9.698333 0.145558 -0.886600 13 1 0 -7.226205 -0.030242 -0.888199 14 1 0 -6.138733 -2.258154 -1.133426 15 16 0 -11.794361 -4.177125 -2.142625 16 8 0 -12.661037 -5.323506 -1.868933 17 8 0 -12.285417 -2.966191 -1.008103 18 1 0 -11.864194 -1.170933 -0.282449 19 1 0 -9.658128 -5.295349 -1.903431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488979 0.000000 3 C 2.538902 1.405477 0.000000 4 C 3.039094 2.566466 1.508594 0.000000 5 H 2.676818 2.165918 3.414862 4.726839 0.000000 6 H 1.112143 2.141074 3.074959 3.467723 3.063979 7 C 2.485866 1.408297 2.427410 3.839272 1.089022 8 C 3.814448 2.429389 1.405436 2.484781 3.876576 9 H 3.706004 3.230407 2.164647 1.110129 5.316109 10 C 4.299820 2.812250 2.433553 3.783896 3.403074 11 C 3.778474 2.436094 2.807617 4.313958 2.150798 12 H 4.698081 3.416232 2.163740 2.660532 4.965957 13 H 5.388215 3.900836 3.419545 4.642288 4.301129 14 H 4.640963 3.421192 3.896654 5.402819 2.474720 15 S 1.814566 2.708002 2.998165 2.612624 4.341967 16 O 2.650349 3.907051 4.321750 3.795504 5.262047 17 O 2.617276 2.894812 2.468755 1.422873 4.953687 18 H 3.876984 3.350469 2.179122 1.113227 5.452776 19 H 1.105204 2.170004 3.425033 4.052356 2.417906 6 7 8 9 10 6 H 0.000000 7 C 2.983089 0.000000 8 C 4.303742 2.787580 0.000000 9 H 4.332392 4.420088 2.851655 0.000000 10 C 4.774190 2.418737 1.394329 4.151113 0.000000 11 C 4.238051 1.394270 2.417023 4.789676 1.399814 12 H 5.150062 3.876979 1.089423 2.817872 2.151203 13 H 5.837292 3.405389 2.157664 4.910600 1.088600 14 H 5.047928 2.155664 3.405100 5.854033 2.162239 15 S 2.437227 3.980441 4.370998 2.919561 5.249504 16 O 2.805290 5.100860 5.721978 4.155274 6.586774 17 O 2.844843 4.299251 3.730230 2.069938 4.895045 18 H 4.058951 4.522672 2.753046 1.804463 4.098145 19 H 1.748646 2.650420 4.576446 4.586696 4.820708 11 12 13 14 15 11 C 0.000000 12 H 3.402273 0.000000 13 H 2.161100 2.478371 0.000000 14 H 1.089042 4.302267 2.491249 0.000000 15 S 5.089348 4.965533 6.295892 6.056984 0.000000 16 O 6.324026 6.297083 7.649697 7.244156 1.462951 17 O 5.123186 4.048549 5.850624 6.188598 1.730502 18 H 4.822687 2.605591 4.814462 5.889576 3.535862 19 H 4.029562 5.535254 5.887809 4.712070 2.423041 16 17 18 19 16 O 0.000000 17 O 2.537529 0.000000 18 H 4.516166 1.981654 0.000000 19 H 3.003238 3.623429 4.950264 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 -0.751465 -1.256759 0.307862 2 6 0 0.595776 -0.649000 0.127233 3 6 0 0.794947 0.740050 0.048272 4 6 0 -0.331979 1.742936 0.058958 5 1 0 1.565749 -2.585570 0.134274 6 1 0 -0.962917 -1.396048 1.390797 7 6 0 1.710379 -1.508005 0.071791 8 6 0 2.099325 1.248337 -0.076207 9 1 0 -0.439594 2.219663 -0.937806 10 6 0 3.196867 0.389790 -0.125737 11 6 0 3.000306 -0.994389 -0.055787 12 1 0 2.257361 2.324990 -0.128025 13 1 0 4.203742 0.793344 -0.217363 14 1 0 3.853406 -1.670143 -0.095633 15 16 0 -2.009924 -0.193266 -0.452344 16 8 0 -3.310686 -0.609292 0.072218 17 8 0 -1.592167 1.217203 0.459080 18 1 0 -0.161604 2.541266 0.815870 19 1 0 -0.819480 -2.276299 -0.113312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4392168 0.6823521 0.5510137 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 339.6668099187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001356 0.000450 0.000142 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.717679585716E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9979 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 0.002156181 0.000224955 0.001257616 2 6 0.000947844 -0.000883808 0.000636491 3 6 -0.000821347 0.000479175 -0.000772487 4 6 0.000187222 -0.000582958 0.000534823 5 1 -0.000144356 -0.000157818 0.000029347 6 1 -0.000404955 0.000281284 0.000827388 7 6 0.000501619 0.000718700 -0.000278611 8 6 0.000676725 -0.000324234 0.000224585 9 1 -0.000098955 0.000139105 0.000096050 10 6 -0.000115967 0.000116030 -0.000216229 11 6 -0.000515740 -0.000571479 0.000160290 12 1 -0.000117719 0.000226539 -0.000111469 13 1 -0.000103116 0.000040601 -0.000026663 14 1 0.000040722 0.000146284 -0.000006688 15 16 -0.001881471 -0.000179606 -0.001773079 16 8 -0.000104064 0.000109363 0.000176023 17 8 -0.000470192 0.000503484 -0.000488579 18 1 0.000221033 -0.000230800 0.000411646 19 1 0.000046535 -0.000054817 -0.000680454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156181 RMS 0.000621660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504922 RMS 0.000346317 Search for a local minimum. Step number 16 out of a maximum of 111 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 13 14 15 16 DE= -1.74D-04 DEPred=-7.01D-05 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 3.9077D+00 6.3599D-01 Trust test= 2.48D+00 RLast= 2.12D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00750 0.00933 0.01624 0.01777 Eigenvalues --- 0.01929 0.02023 0.02181 0.02215 0.02379 Eigenvalues --- 0.02580 0.04593 0.05865 0.07674 0.08096 Eigenvalues --- 0.08715 0.11399 0.11770 0.12291 0.12502 Eigenvalues --- 0.14419 0.15455 0.16002 0.16006 0.16024 Eigenvalues --- 0.16098 0.19413 0.20769 0.21982 0.22164 Eigenvalues --- 0.22642 0.24068 0.24804 0.30571 0.30969 Eigenvalues --- 0.33343 0.33647 0.33706 0.36857 0.37232 Eigenvalues --- 0.37288 0.37993 0.39260 0.40124 0.41754 Eigenvalues --- 0.43011 0.47844 0.49202 0.50800 0.60325 Eigenvalues --- 0.67557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.40526574D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64366 -0.50707 -0.36153 0.07887 0.14606 Iteration 1 RMS(Cart)= 0.02750622 RMS(Int)= 0.00044811 Iteration 2 RMS(Cart)= 0.00055345 RMS(Int)= 0.00008229 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81376 -0.00017 -0.00182 0.00024 -0.00149 2.81227 R2 2.10164 0.00070 0.00857 -0.00092 0.00765 2.10929 R3 3.42903 0.00250 -0.00674 0.00101 -0.00565 3.42338 R4 2.08853 0.00040 -0.00216 0.00046 -0.00170 2.08683 R5 2.65597 0.00040 0.00017 0.00104 0.00116 2.65713 R6 2.66130 -0.00001 -0.00020 -0.00060 -0.00080 2.66049 R7 2.85083 -0.00006 -0.00024 0.00062 0.00028 2.85111 R8 2.65589 0.00008 -0.00100 0.00057 -0.00045 2.65544 R9 2.09784 0.00001 -0.00023 0.00037 0.00014 2.09798 R10 2.68884 -0.00030 0.00016 0.00032 0.00039 2.68923 R11 2.10369 0.00013 -0.00061 0.00053 -0.00008 2.10361 R12 2.05795 0.00007 -0.00013 0.00017 0.00003 2.05799 R13 2.63479 -0.00045 -0.00071 0.00040 -0.00030 2.63449 R14 2.63490 -0.00035 -0.00111 -0.00037 -0.00147 2.63343 R15 2.05871 0.00024 0.00022 0.00023 0.00045 2.05916 R16 2.64526 0.00003 0.00021 0.00035 0.00060 2.64586 R17 2.05716 -0.00003 0.00018 -0.00012 0.00006 2.05721 R18 2.05799 0.00003 -0.00016 0.00023 0.00007 2.05806 R19 2.76458 0.00001 -0.00023 -0.00050 -0.00073 2.76385 R20 3.27017 0.00024 -0.00131 0.00326 0.00198 3.27216 A1 1.91907 -0.00020 -0.00459 0.00005 -0.00464 1.91443 A2 1.91502 0.00035 -0.00071 -0.00498 -0.00585 1.90917 A3 1.96707 -0.00009 0.00574 0.00110 0.00673 1.97381 A4 1.92782 -0.00008 -0.00873 0.00185 -0.00693 1.92089 A5 1.81712 0.00046 0.00251 0.00086 0.00348 1.82060 A6 1.91593 -0.00045 0.00578 0.00154 0.00731 1.92325 A7 2.13938 -0.00063 -0.00504 -0.00273 -0.00780 2.13157 A8 2.06227 0.00055 0.00361 0.00240 0.00610 2.06837 A9 2.08112 0.00008 0.00141 0.00034 0.00173 2.08285 A10 2.15407 0.00026 0.00033 0.00059 0.00068 2.15474 A11 2.08740 -0.00029 -0.00192 -0.00002 -0.00187 2.08553 A12 2.04148 0.00004 0.00151 -0.00052 0.00119 2.04267 A13 1.93001 -0.00001 -0.00152 -0.00035 -0.00172 1.92828 A14 2.00199 0.00053 0.00490 0.00187 0.00634 2.00833 A15 1.94682 -0.00037 -0.00147 -0.00081 -0.00221 1.94461 A16 1.90213 -0.00035 -0.00408 -0.00133 -0.00526 1.89687 A17 1.89375 0.00017 0.00328 -0.00016 0.00309 1.89684 A18 1.78167 0.00003 -0.00108 0.00076 -0.00020 1.78148 A19 2.08998 -0.00018 -0.00148 0.00013 -0.00134 2.08864 A20 2.10730 -0.00005 -0.00048 -0.00055 -0.00105 2.10625 A21 2.08589 0.00023 0.00195 0.00042 0.00237 2.08827 A22 2.10715 0.00012 0.00137 -0.00039 0.00093 2.10808 A23 2.09009 -0.00008 -0.00113 0.00048 -0.00062 2.08947 A24 2.08593 -0.00005 -0.00022 -0.00010 -0.00029 2.08563 A25 2.09043 0.00002 0.00002 0.00020 0.00022 2.09065 A26 2.09761 -0.00012 -0.00060 -0.00032 -0.00093 2.09668 A27 2.09515 0.00010 0.00059 0.00012 0.00071 2.09585 A28 2.09295 0.00012 -0.00041 0.00041 0.00002 2.09296 A29 2.09381 0.00009 0.00096 -0.00008 0.00087 2.09468 A30 2.09641 -0.00021 -0.00056 -0.00032 -0.00089 2.09553 A31 1.87523 0.00034 -0.00246 0.00187 -0.00048 1.87475 A32 1.66054 -0.00057 -0.00262 -0.00457 -0.00709 1.65345 A33 1.83131 -0.00021 0.00272 -0.00063 0.00199 1.83330 A34 1.94642 0.00007 0.00530 -0.00015 0.00497 1.95139 D1 -1.59816 0.00025 0.03527 0.01782 0.05305 -1.54511 D2 1.51207 0.00027 0.03596 0.01843 0.05437 1.56644 D3 0.52552 0.00025 0.02088 0.01693 0.03781 0.56332 D4 -2.64744 0.00027 0.02157 0.01754 0.03912 -2.60831 D5 2.66628 -0.00014 0.03160 0.01605 0.04765 2.71392 D6 -0.50667 -0.00012 0.03229 0.01666 0.04896 -0.45771 D7 -2.86093 0.00008 -0.01727 -0.01594 -0.03330 -2.89423 D8 -0.98611 -0.00028 -0.01582 -0.01788 -0.03380 -1.01991 D9 -0.74250 0.00001 -0.02937 -0.01794 -0.04724 -0.78974 D10 1.13232 -0.00035 -0.02792 -0.01989 -0.04773 1.08459 D11 1.25148 0.00026 -0.02773 -0.01498 -0.04279 1.20868 D12 3.12629 -0.00011 -0.02628 -0.01693 -0.04329 3.08301 D13 -0.06280 0.00012 -0.00211 0.00108 -0.00100 -0.06380 D14 3.10326 -0.00004 -0.00011 -0.00101 -0.00111 3.10215 D15 3.11048 0.00009 -0.00285 0.00043 -0.00240 3.10807 D16 -0.00665 -0.00007 -0.00085 -0.00166 -0.00251 -0.00916 D17 0.02811 -0.00002 -0.00435 0.00236 -0.00201 0.02610 D18 -3.10792 0.00002 -0.00180 0.00224 0.00043 -3.10749 D19 3.13942 -0.00001 -0.00381 0.00289 -0.00091 3.13851 D20 0.00339 0.00003 -0.00125 0.00277 0.00152 0.00491 D21 -1.92022 -0.00038 -0.01931 -0.01663 -0.03588 -1.95610 D22 0.23925 -0.00046 -0.02224 -0.01727 -0.03950 0.19975 D23 2.25382 -0.00034 -0.02145 -0.01564 -0.03714 2.21668 D24 1.19750 -0.00023 -0.02128 -0.01458 -0.03581 1.16169 D25 -2.92622 -0.00031 -0.02421 -0.01522 -0.03943 -2.96565 D26 -0.91164 -0.00018 -0.02342 -0.01359 -0.03707 -0.94871 D27 0.00298 0.00012 0.00371 -0.00100 0.00271 0.00570 D28 -3.13141 -0.00001 -0.00211 0.00024 -0.00186 -3.13327 D29 -3.11569 -0.00004 0.00561 -0.00297 0.00262 -3.11308 D30 0.03310 -0.00017 -0.00021 -0.00174 -0.00196 0.03114 D31 -0.91019 0.00008 0.02446 0.01303 0.03747 -0.87271 D32 1.26405 0.00017 0.02283 0.01288 0.03564 1.29970 D33 -3.01834 0.00024 0.02442 0.01254 0.03697 -2.98137 D34 0.00363 -0.00003 0.00053 -0.00121 -0.00068 0.00295 D35 3.13967 0.00001 -0.00024 0.00065 0.00041 3.14008 D36 -3.13242 0.00001 0.00309 -0.00132 0.00177 -3.13065 D37 0.00362 0.00005 0.00233 0.00053 0.00285 0.00648 D38 0.00404 -0.00012 -0.00445 0.00258 -0.00187 0.00217 D39 -3.13636 -0.00008 0.00044 -0.00168 -0.00124 -3.13760 D40 3.13846 0.00001 0.00135 0.00135 0.00269 3.14115 D41 -0.00195 0.00005 0.00624 -0.00291 0.00332 0.00138 D42 -0.00733 0.00008 0.00231 -0.00147 0.00084 -0.00649 D43 3.13982 0.00003 0.00308 -0.00333 -0.00025 3.13956 D44 3.13307 0.00003 -0.00257 0.00278 0.00020 3.13328 D45 -0.00296 -0.00001 -0.00180 0.00092 -0.00088 -0.00385 D46 1.22648 -0.00042 -0.00742 0.00366 -0.00403 1.22245 D47 3.13938 -0.00028 -0.01034 0.00406 -0.00639 3.13298 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.123637 0.001800 NO RMS Displacement 0.027537 0.001200 NO Predicted change in Energy=-6.592987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.198991 -4.500616 -1.332905 2 6 0 -9.411219 -3.240855 -1.248518 3 6 0 -10.024901 -1.982260 -1.120347 4 6 0 -11.519977 -1.780310 -1.136646 5 1 0 -7.524942 -4.297210 -1.358593 6 1 0 -10.388182 -4.895331 -0.306122 7 6 0 -8.005925 -3.324881 -1.262477 8 6 0 -9.226362 -0.832565 -0.997390 9 1 0 -11.828195 -1.233725 -2.052508 10 6 0 -7.835948 -0.925441 -1.007892 11 6 0 -7.223500 -2.177031 -1.144978 12 1 0 -9.698084 0.143811 -0.890026 13 1 0 -7.227560 -0.028206 -0.908153 14 1 0 -6.137246 -2.254678 -1.155664 15 16 0 -11.770728 -4.171980 -2.171622 16 8 0 -12.642379 -5.322209 -1.934359 17 8 0 -12.290583 -2.972464 -1.036201 18 1 0 -11.862338 -1.206124 -0.246547 19 1 0 -9.657706 -5.316522 -1.843585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488189 0.000000 3 C 2.533299 1.406092 0.000000 4 C 3.030443 2.567600 1.508742 0.000000 5 H 2.681896 2.164726 3.415486 4.726981 0.000000 6 H 1.116189 2.140060 3.046459 3.416736 3.108631 7 C 2.489347 1.407873 2.428806 3.840585 1.089039 8 C 3.809617 2.428394 1.405199 2.485615 3.876734 9 H 3.720849 3.242953 2.163585 1.110206 5.327705 10 C 4.297847 2.810787 2.433317 3.784105 3.404195 11 C 3.779935 2.434862 2.808272 4.314762 2.152128 12 H 4.692308 3.415666 2.163340 2.661270 4.966364 13 H 5.386304 3.899400 3.418841 4.641866 4.302990 14 H 4.644720 3.420536 3.897348 5.403627 2.477664 15 S 1.811575 2.699333 2.991315 2.618041 4.324742 16 O 2.647056 3.904204 4.320771 3.800155 5.250741 17 O 2.607305 2.899629 2.474045 1.423079 4.956835 18 H 3.847152 3.339471 2.177634 1.113184 5.440998 19 H 1.104303 2.173305 3.431502 4.058646 2.413067 6 7 8 9 10 6 H 0.000000 7 C 3.009332 0.000000 8 C 4.281793 2.787720 0.000000 9 H 4.304749 4.427960 2.836149 0.000000 10 C 4.771416 2.418888 1.393552 4.138152 0.000000 11 C 4.255355 1.394114 2.416781 4.787134 1.400130 12 H 5.119583 3.877364 1.089660 2.790402 2.150522 13 H 5.834456 3.405798 2.156424 4.891694 1.088629 14 H 5.075946 2.156086 3.404423 5.850947 2.162012 15 S 2.432028 3.964576 4.359394 2.941230 5.232283 16 O 2.813322 5.092882 5.718740 4.170439 6.579642 17 O 2.801707 4.305078 3.737663 2.066373 4.902538 18 H 3.973278 4.515880 2.766167 1.806495 4.107341 19 H 1.753508 2.651924 4.583446 4.628596 4.826881 11 12 13 14 15 11 C 0.000000 12 H 3.402187 0.000000 13 H 2.161840 2.476573 0.000000 14 H 1.089078 4.301498 2.491429 0.000000 15 S 5.070612 4.956248 6.277547 6.036915 0.000000 16 O 6.315023 6.295783 7.641978 7.234146 1.462565 17 O 5.130290 4.056302 5.858264 6.196212 1.731551 18 H 4.823760 2.630662 4.827669 5.890895 3.537034 19 H 4.033585 5.543117 5.894652 4.716117 2.425375 16 17 18 19 16 O 0.000000 17 O 2.540030 0.000000 18 H 4.516562 1.981642 0.000000 19 H 2.986059 3.616423 4.930143 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 -0.754317 -1.242803 0.345311 2 6 0 0.594871 -0.647495 0.145296 3 6 0 0.794054 0.741784 0.059713 4 6 0 -0.331449 1.746321 0.080908 5 1 0 1.558301 -2.586010 0.144917 6 1 0 -0.971562 -1.323681 1.437163 7 6 0 1.706070 -1.509227 0.076304 8 6 0 2.097904 1.246282 -0.081854 9 1 0 -0.425044 2.245755 -0.906190 10 6 0 3.192524 0.386162 -0.144997 11 6 0 2.994803 -0.997876 -0.069436 12 1 0 2.257203 2.322628 -0.140695 13 1 0 4.198422 0.788708 -0.251018 14 1 0 3.846825 -1.674317 -0.120218 15 16 0 -1.997323 -0.199572 -0.459927 16 8 0 -3.307745 -0.616101 0.038462 17 8 0 -1.601902 1.220744 0.448156 18 1 0 -0.167323 2.524307 0.859996 19 1 0 -0.829243 -2.280276 -0.025528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4318211 0.6840272 0.5525294 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 339.7415409338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001285 0.000399 0.000013 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.718808536134E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9979 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 0.002493391 -0.000543994 0.003789697 2 6 0.000451407 -0.000382409 0.000381570 3 6 -0.000559396 -0.000113810 -0.000724184 4 6 0.000247897 -0.000703083 0.000325927 5 1 0.000003547 -0.000053383 -0.000057495 6 1 0.000230315 0.000362702 -0.000687753 7 6 0.000280255 0.000456644 -0.000068485 8 6 -0.000269504 0.000169526 -0.000095909 9 1 -0.000154483 0.000270305 0.000150874 10 6 0.000612131 -0.000160312 -0.000066537 11 6 -0.000357621 -0.000239026 0.000098221 12 1 -0.000116965 0.000190677 0.000016096 13 1 0.000017020 -0.000019407 -0.000042104 14 1 0.000016957 0.000067989 0.000007102 15 16 -0.002465456 0.000445954 -0.002496296 16 8 -0.000471151 0.000035291 0.000241613 17 8 -0.000318757 0.000399467 -0.000446645 18 1 0.000143471 -0.000122381 0.000332204 19 1 0.000216942 -0.000060749 -0.000657894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789697 RMS 0.000822984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003722410 RMS 0.000433829 Search for a local minimum. Step number 17 out of a maximum of 111 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 14 15 16 17 DE= -1.13D-04 DEPred=-6.59D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 3.9077D+00 5.7772D-01 Trust test= 1.71D+00 RLast= 1.93D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00588 0.00935 0.01625 0.01774 Eigenvalues --- 0.01900 0.02020 0.02189 0.02220 0.02385 Eigenvalues --- 0.02574 0.04774 0.05800 0.07433 0.07691 Eigenvalues --- 0.08686 0.11393 0.11718 0.12166 0.12529 Eigenvalues --- 0.14381 0.15604 0.15931 0.16007 0.16010 Eigenvalues --- 0.16100 0.19323 0.20616 0.21987 0.22180 Eigenvalues --- 0.22611 0.24067 0.24791 0.30645 0.30957 Eigenvalues --- 0.33195 0.33651 0.33707 0.37137 0.37232 Eigenvalues --- 0.37604 0.38690 0.39677 0.40149 0.41888 Eigenvalues --- 0.43060 0.48101 0.49095 0.50733 0.58581 Eigenvalues --- 0.74444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.87165737D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13877 -1.29679 -0.26542 0.40481 0.01863 Iteration 1 RMS(Cart)= 0.02835668 RMS(Int)= 0.00048465 Iteration 2 RMS(Cart)= 0.00059752 RMS(Int)= 0.00010191 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 -0.00009 -0.00193 0.00012 -0.00167 2.81060 R2 2.10929 -0.00080 0.00606 -0.00230 0.00376 2.11305 R3 3.42338 0.00372 0.00237 0.00102 0.00350 3.42688 R4 2.08683 0.00046 -0.00039 -0.00009 -0.00047 2.08636 R5 2.65713 0.00017 0.00099 -0.00071 0.00024 2.65737 R6 2.66049 0.00008 -0.00035 -0.00014 -0.00049 2.66001 R7 2.85111 -0.00009 -0.00027 -0.00008 -0.00051 2.85060 R8 2.65544 0.00027 0.00018 -0.00050 -0.00034 2.65510 R9 2.09798 0.00005 0.00021 0.00024 0.00044 2.09843 R10 2.68923 -0.00035 -0.00031 -0.00021 -0.00068 2.68855 R11 2.10361 0.00016 0.00047 0.00031 0.00078 2.10440 R12 2.05799 0.00005 0.00022 -0.00016 0.00007 2.05805 R13 2.63449 -0.00033 -0.00096 -0.00021 -0.00114 2.63335 R14 2.63343 0.00049 -0.00165 0.00175 0.00010 2.63353 R15 2.05916 0.00022 0.00070 -0.00036 0.00034 2.05950 R16 2.64586 -0.00016 0.00087 -0.00094 -0.00005 2.64582 R17 2.05721 -0.00001 -0.00009 -0.00008 -0.00017 2.05704 R18 2.05806 0.00001 0.00017 -0.00018 0.00000 2.05806 R19 2.76385 0.00029 -0.00053 0.00014 -0.00039 2.76345 R20 3.27216 0.00012 0.00113 -0.00218 -0.00102 3.27114 A1 1.91443 0.00003 -0.00307 0.00154 -0.00156 1.91287 A2 1.90917 -0.00021 -0.00141 -0.00522 -0.00640 1.90277 A3 1.97381 -0.00006 0.00284 0.00056 0.00332 1.97713 A4 1.92089 0.00029 -0.00714 0.00215 -0.00503 1.91586 A5 1.82060 0.00017 0.00836 -0.00175 0.00660 1.82720 A6 1.92325 -0.00018 0.00027 0.00307 0.00332 1.92657 A7 2.13157 -0.00037 -0.00669 -0.00110 -0.00780 2.12377 A8 2.06837 0.00030 0.00527 0.00091 0.00623 2.07460 A9 2.08285 0.00007 0.00153 0.00023 0.00171 2.08457 A10 2.15474 0.00037 0.00141 0.00093 0.00204 2.15678 A11 2.08553 -0.00014 -0.00198 0.00022 -0.00166 2.08387 A12 2.04267 -0.00023 0.00064 -0.00114 -0.00028 2.04239 A13 1.92828 0.00002 -0.00125 0.00063 -0.00048 1.92780 A14 2.00833 0.00055 0.00703 0.00201 0.00851 2.01684 A15 1.94461 -0.00033 -0.00350 -0.00083 -0.00421 1.94041 A16 1.89687 -0.00038 -0.00459 -0.00163 -0.00608 1.89079 A17 1.89684 0.00004 0.00300 -0.00050 0.00245 1.89929 A18 1.78148 0.00008 -0.00074 0.00013 -0.00038 1.78109 A19 2.08864 -0.00005 -0.00212 0.00082 -0.00129 2.08735 A20 2.10625 0.00006 -0.00083 0.00008 -0.00076 2.10549 A21 2.08827 -0.00001 0.00293 -0.00090 0.00204 2.09031 A22 2.10808 -0.00010 0.00112 -0.00061 0.00045 2.10853 A23 2.08947 0.00003 -0.00086 0.00011 -0.00072 2.08874 A24 2.08563 0.00007 -0.00023 0.00049 0.00028 2.08591 A25 2.09065 0.00000 -0.00004 0.00020 0.00016 2.09080 A26 2.09668 0.00003 -0.00089 0.00080 -0.00009 2.09659 A27 2.09585 -0.00003 0.00093 -0.00101 -0.00008 2.09578 A28 2.09296 0.00012 0.00020 -0.00012 0.00010 2.09306 A29 2.09468 0.00001 0.00138 -0.00023 0.00115 2.09583 A30 2.09553 -0.00013 -0.00157 0.00034 -0.00124 2.09429 A31 1.87475 0.00052 -0.00082 0.00208 0.00129 1.87605 A32 1.65345 -0.00048 -0.00447 -0.00063 -0.00500 1.64845 A33 1.83330 -0.00032 -0.00133 -0.00061 -0.00199 1.83131 A34 1.95139 -0.00006 0.00657 0.00320 0.00932 1.96071 D1 -1.54511 0.00000 0.03055 0.01171 0.04227 -1.50284 D2 1.56644 -0.00001 0.03537 0.01310 0.04844 1.61489 D3 0.56332 0.00024 0.01917 0.01205 0.03117 0.59450 D4 -2.60831 0.00023 0.02400 0.01344 0.03735 -2.57096 D5 2.71392 -0.00019 0.02049 0.01255 0.03304 2.74696 D6 -0.45771 -0.00020 0.02531 0.01394 0.03921 -0.41850 D7 -2.89423 0.00009 -0.01467 -0.01066 -0.02535 -2.91958 D8 -1.01991 -0.00032 -0.01783 -0.01115 -0.02900 -1.04891 D9 -0.78974 0.00017 -0.02364 -0.01071 -0.03435 -0.82409 D10 1.08459 -0.00024 -0.02681 -0.01120 -0.03801 1.04658 D11 1.20868 0.00044 -0.01749 -0.00985 -0.02737 1.18131 D12 3.08301 0.00002 -0.02065 -0.01034 -0.03103 3.05198 D13 -0.06380 0.00000 0.00812 0.00228 0.01028 -0.05352 D14 3.10215 -0.00012 0.00262 0.00171 0.00423 3.10638 D15 3.10807 0.00001 0.00318 0.00086 0.00400 3.11207 D16 -0.00916 -0.00011 -0.00232 0.00029 -0.00206 -0.01122 D17 0.02610 0.00007 -0.00500 -0.00083 -0.00586 0.02025 D18 -3.10749 0.00009 -0.00361 -0.00099 -0.00462 -3.11212 D19 3.13851 0.00005 -0.00051 0.00050 0.00001 3.13852 D20 0.00491 0.00007 0.00087 0.00034 0.00124 0.00616 D21 -1.95610 -0.00044 -0.03480 -0.01949 -0.05426 -2.01035 D22 0.19975 -0.00051 -0.03662 -0.01963 -0.05635 0.14340 D23 2.21668 -0.00029 -0.03540 -0.01873 -0.05422 2.16246 D24 1.16169 -0.00033 -0.02948 -0.01891 -0.04835 1.11334 D25 -2.96565 -0.00040 -0.03130 -0.01906 -0.05044 -3.01609 D26 -0.94871 -0.00018 -0.03008 -0.01815 -0.04832 -0.99703 D27 0.00570 0.00010 0.00456 -0.00115 0.00342 0.00912 D28 -3.13327 0.00005 -0.00141 0.00048 -0.00093 -3.13420 D29 -3.11308 -0.00002 -0.00059 -0.00172 -0.00228 -3.11536 D30 0.03114 -0.00006 -0.00656 -0.00008 -0.00663 0.02451 D31 -0.87271 0.00005 0.03338 0.01813 0.05156 -0.82115 D32 1.29970 0.00018 0.03322 0.01914 0.05225 1.35195 D33 -2.98137 0.00012 0.03444 0.01800 0.05247 -2.92890 D34 0.00295 -0.00002 -0.00158 -0.00013 -0.00172 0.00123 D35 3.14008 -0.00001 0.00149 -0.00219 -0.00071 3.13937 D36 -3.13065 0.00001 -0.00018 -0.00029 -0.00047 -3.13112 D37 0.00648 0.00001 0.00289 -0.00235 0.00054 0.00702 D38 0.00217 -0.00005 -0.00529 0.00137 -0.00392 -0.00175 D39 -3.13760 -0.00005 -0.00455 0.00391 -0.00065 -3.13825 D40 3.14115 0.00000 0.00067 -0.00026 0.00042 3.14157 D41 0.00138 0.00000 0.00141 0.00228 0.00369 0.00506 D42 -0.00649 0.00001 0.00376 -0.00072 0.00304 -0.00346 D43 3.13956 0.00000 0.00068 0.00134 0.00202 3.14158 D44 3.13328 0.00001 0.00303 -0.00325 -0.00023 3.13305 D45 -0.00385 0.00000 -0.00005 -0.00119 -0.00125 -0.00509 D46 1.22245 -0.00029 -0.01083 -0.00279 -0.01379 1.20866 D47 3.13298 0.00005 -0.01340 -0.00091 -0.01435 3.11863 Item Value Threshold Converged? Maximum Force 0.003722 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.117046 0.001800 NO RMS Displacement 0.028387 0.001200 NO Predicted change in Energy=-4.167616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.201760 -4.499094 -1.314805 2 6 0 -9.407669 -3.243850 -1.238268 3 6 0 -10.024419 -1.985993 -1.116347 4 6 0 -11.519595 -1.786163 -1.119731 5 1 0 -7.522227 -4.299286 -1.351843 6 1 0 -10.428937 -4.862766 -0.282113 7 6 0 -8.002637 -3.326182 -1.260411 8 6 0 -9.226811 -0.834682 -1.005102 9 1 0 -11.830772 -1.200129 -2.010129 10 6 0 -7.836280 -0.924997 -1.025165 11 6 0 -7.222213 -2.176487 -1.155510 12 1 0 -9.700005 0.141791 -0.903427 13 1 0 -7.229045 -0.026075 -0.935025 14 1 0 -6.135796 -2.250834 -1.171573 15 16 0 -11.747980 -4.167092 -2.202214 16 8 0 -12.628379 -5.316433 -1.996297 17 8 0 -12.297961 -2.976154 -1.072791 18 1 0 -11.856137 -1.251922 -0.202437 19 1 0 -9.656143 -5.332250 -1.791345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487305 0.000000 3 C 2.527155 1.406219 0.000000 4 C 3.022373 2.568878 1.508474 0.000000 5 H 2.687227 2.163731 3.415809 4.727432 0.000000 6 H 1.118177 2.139652 3.022483 3.369959 3.148142 7 C 2.492954 1.407616 2.429911 3.841932 1.089075 8 C 3.804518 2.427173 1.405017 2.485018 3.876766 9 H 3.744373 3.262514 2.163178 1.110440 5.348054 10 C 4.295760 2.809227 2.433512 3.783829 3.404581 11 C 3.781214 2.433584 2.808947 4.315220 2.152866 12 H 4.686023 3.414696 2.162879 2.659831 4.966584 13 H 5.384159 3.897748 3.418812 4.641212 4.303490 14 H 4.648360 3.419895 3.898023 5.404063 2.480089 15 S 1.813427 2.694184 2.984453 2.625405 4.312493 16 O 2.649709 3.904252 4.318188 3.802706 5.246208 17 O 2.602302 2.907376 2.480183 1.422721 4.963485 18 H 3.810308 3.322005 2.174691 1.113598 5.421285 19 H 1.104054 2.174637 3.433466 4.061804 2.411177 6 7 8 9 10 6 H 0.000000 7 C 3.033989 0.000000 8 C 4.265358 2.787716 0.000000 9 H 4.285568 4.442612 2.815004 0.000000 10 C 4.772842 2.418410 1.393605 4.123327 0.000000 11 C 4.273406 1.393509 2.416915 4.787742 1.400105 12 H 5.095387 3.877543 1.089840 2.750584 2.150890 13 H 5.836025 3.405148 2.156345 4.869307 1.088541 14 H 5.103371 2.156238 3.404052 5.851489 2.161232 15 S 2.431178 3.952432 4.346761 2.974327 5.215173 16 O 2.825206 5.089216 5.713075 4.192890 6.572064 17 O 2.770871 4.313644 3.744656 2.061828 4.910816 18 H 3.883483 4.502369 2.780596 1.808612 4.116189 19 H 1.759377 2.653353 4.585916 4.674538 4.829370 11 12 13 14 15 11 C 0.000000 12 H 3.402560 0.000000 13 H 2.161696 2.476857 0.000000 14 H 1.089076 4.301179 2.490121 0.000000 15 S 5.053778 4.944444 6.258959 6.019209 0.000000 16 O 6.308155 6.289829 7.633282 7.227151 1.462357 17 O 5.139020 4.061976 5.866503 6.205492 1.731013 18 H 4.820417 2.661340 4.842455 5.887219 3.536809 19 H 4.035734 5.545760 5.897422 4.719331 2.429442 16 17 18 19 16 O 0.000000 17 O 2.537507 0.000000 18 H 4.509383 1.981338 0.000000 19 H 2.979336 3.612023 4.900375 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 -0.754363 -1.232187 0.381369 2 6 0 0.595807 -0.646790 0.165896 3 6 0 0.791912 0.742446 0.070930 4 6 0 -0.331762 1.748114 0.109425 5 1 0 1.556697 -2.585447 0.160276 6 1 0 -0.979280 -1.263388 1.476247 7 6 0 1.705257 -1.509241 0.084159 8 6 0 2.093742 1.245756 -0.090283 9 1 0 -0.407187 2.283061 -0.860740 10 6 0 3.187217 0.385253 -0.167624 11 6 0 2.991061 -0.998398 -0.082013 12 1 0 2.251676 2.321999 -0.157428 13 1 0 4.191380 0.787418 -0.289441 14 1 0 3.843267 -1.673842 -0.142074 15 16 0 -1.985417 -0.207355 -0.468774 16 8 0 -3.305121 -0.620265 0.007015 17 8 0 -1.614237 1.223424 0.432061 18 1 0 -0.175477 2.495117 0.920389 19 1 0 -0.832767 -2.282226 0.049394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4235942 0.6853272 0.5539227 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 339.7834120153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000996 0.000394 -0.000348 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.720064856835E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9979 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 0.001836356 -0.000969378 0.004551910 2 6 -0.000080694 -0.000164738 -0.000135869 3 6 -0.000260666 -0.000361720 -0.000342232 4 6 0.000245380 -0.000356628 0.000149685 5 1 0.000111413 0.000004354 -0.000087472 6 1 0.000706619 0.000188652 -0.001660084 7 6 -0.000189322 -0.000203232 0.000040858 8 6 -0.000283931 0.000605729 -0.000499737 9 1 -0.000170730 0.000275501 0.000214499 10 6 0.000412554 -0.000101041 0.000337516 11 6 0.000056657 0.000172458 0.000015656 12 1 -0.000020174 0.000174503 0.000111265 13 1 0.000036426 0.000035106 -0.000113509 14 1 0.000053106 -0.000039947 -0.000014078 15 16 -0.001836725 0.000532488 -0.002332812 16 8 -0.000439021 0.000030212 0.000189695 17 8 -0.000316285 0.000203768 -0.000242066 18 1 0.000041720 -0.000027491 0.000163728 19 1 0.000097316 0.000001404 -0.000346953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004551910 RMS 0.000836938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003181197 RMS 0.000410344 Search for a local minimum. Step number 18 out of a maximum of 111 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 15 16 17 18 DE= -1.26D-04 DEPred=-4.17D-05 R= 3.01D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 3.9077D+00 6.0459D-01 Trust test= 3.01D+00 RLast= 2.02D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00138 0.00459 0.00933 0.01627 0.01765 Eigenvalues --- 0.01845 0.02021 0.02190 0.02221 0.02379 Eigenvalues --- 0.02610 0.05104 0.05685 0.06622 0.07696 Eigenvalues --- 0.08634 0.11443 0.11770 0.12213 0.12577 Eigenvalues --- 0.14379 0.15667 0.15971 0.16008 0.16019 Eigenvalues --- 0.16113 0.19527 0.21210 0.21987 0.22183 Eigenvalues --- 0.22721 0.24375 0.24769 0.30712 0.30955 Eigenvalues --- 0.32618 0.33645 0.33707 0.37117 0.37229 Eigenvalues --- 0.37802 0.38369 0.40057 0.40833 0.41901 Eigenvalues --- 0.43471 0.46724 0.49121 0.49675 0.54057 Eigenvalues --- 0.67728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.00668388D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.20601 -2.48612 -0.79833 1.77568 -0.69724 Iteration 1 RMS(Cart)= 0.04656146 RMS(Int)= 0.00135705 Iteration 2 RMS(Cart)= 0.00164872 RMS(Int)= 0.00033313 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00033312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81060 0.00001 -0.00101 -0.00069 -0.00157 2.80903 R2 2.11305 -0.00174 -0.00200 -0.00218 -0.00418 2.10887 R3 3.42688 0.00318 0.01256 -0.00003 0.01261 3.43949 R4 2.08636 0.00020 0.00134 -0.00102 0.00032 2.08668 R5 2.65737 0.00029 0.00014 0.00079 0.00070 2.65807 R6 2.66001 0.00005 -0.00047 -0.00040 -0.00093 2.65907 R7 2.85060 -0.00001 -0.00074 0.00015 -0.00080 2.84980 R8 2.65510 0.00059 0.00038 0.00144 0.00174 2.65684 R9 2.09843 0.00002 0.00099 -0.00020 0.00078 2.09921 R10 2.68855 -0.00006 -0.00131 0.00026 -0.00119 2.68736 R11 2.10440 0.00011 0.00219 -0.00037 0.00181 2.10621 R12 2.05805 0.00005 0.00024 -0.00001 0.00023 2.05828 R13 2.63335 0.00023 -0.00158 0.00160 0.00011 2.63346 R14 2.63353 0.00044 0.00122 -0.00158 -0.00031 2.63323 R15 2.05950 0.00018 0.00103 -0.00073 0.00030 2.05980 R16 2.64582 0.00005 -0.00064 0.00110 0.00060 2.64641 R17 2.05704 0.00004 -0.00041 0.00035 -0.00006 2.05699 R18 2.05806 0.00006 0.00014 0.00020 0.00034 2.05839 R19 2.76345 0.00027 -0.00099 0.00038 -0.00062 2.76284 R20 3.27114 0.00025 0.00068 -0.00277 -0.00193 3.26921 A1 1.91287 0.00027 0.00257 0.00365 0.00645 1.91932 A2 1.90277 -0.00066 -0.01091 -0.00588 -0.01719 1.88558 A3 1.97713 0.00008 0.00029 0.00140 0.00186 1.97899 A4 1.91586 0.00051 0.00034 0.00238 0.00281 1.91867 A5 1.82720 -0.00015 0.00883 -0.00233 0.00633 1.83353 A6 1.92657 0.00001 -0.00056 0.00118 0.00089 1.92746 A7 2.12377 0.00010 -0.00919 0.00093 -0.00909 2.11469 A8 2.07460 -0.00006 0.00784 -0.00073 0.00776 2.08236 A9 2.08457 -0.00005 0.00161 -0.00019 0.00150 2.08607 A10 2.15678 0.00021 0.00370 -0.00041 0.00209 2.15888 A11 2.08387 0.00006 -0.00109 0.00021 -0.00066 2.08322 A12 2.04239 -0.00028 -0.00235 0.00019 -0.00132 2.04107 A13 1.92780 0.00006 0.00073 0.00105 0.00211 1.92992 A14 2.01684 0.00031 0.01196 0.00095 0.01135 2.02819 A15 1.94041 -0.00014 -0.00656 0.00006 -0.00612 1.93429 A16 1.89079 -0.00029 -0.00824 -0.00165 -0.00949 1.88130 A17 1.89929 -0.00009 0.00103 -0.00050 0.00043 1.89973 A18 1.78109 0.00013 0.00065 -0.00014 0.00108 1.78217 A19 2.08735 0.00007 -0.00065 0.00044 -0.00013 2.08722 A20 2.10549 0.00006 -0.00088 -0.00016 -0.00120 2.10428 A21 2.09031 -0.00013 0.00152 -0.00025 0.00135 2.09166 A22 2.10853 -0.00019 -0.00062 0.00005 -0.00076 2.10777 A23 2.08874 0.00016 -0.00016 0.00084 0.00081 2.08956 A24 2.08591 0.00003 0.00070 -0.00089 -0.00006 2.08586 A25 2.09080 0.00000 0.00035 0.00007 0.00046 2.09126 A26 2.09659 0.00002 0.00041 -0.00066 -0.00026 2.09633 A27 2.09578 -0.00002 -0.00078 0.00061 -0.00018 2.09559 A28 2.09306 0.00011 0.00059 0.00002 0.00066 2.09372 A29 2.09583 -0.00009 0.00110 -0.00073 0.00034 2.09617 A30 2.09429 -0.00002 -0.00168 0.00071 -0.00100 2.09329 A31 1.87605 0.00033 0.00454 -0.00014 0.00473 1.88078 A32 1.64845 -0.00020 -0.00538 0.00092 -0.00513 1.64332 A33 1.83131 -0.00027 -0.00721 -0.00018 -0.00716 1.82415 A34 1.96071 -0.00011 0.01488 0.00268 0.01615 1.97686 D1 -1.50284 -0.00015 0.04183 0.00765 0.04952 -1.45332 D2 1.61489 -0.00020 0.05255 0.00816 0.06073 1.67562 D3 0.59450 0.00024 0.03750 0.00917 0.04631 0.64080 D4 -2.57096 0.00019 0.04822 0.00969 0.05752 -2.51344 D5 2.74696 -0.00018 0.02896 0.00730 0.03613 2.78309 D6 -0.41850 -0.00024 0.03968 0.00782 0.04734 -0.37116 D7 -2.91958 0.00002 -0.02745 -0.00813 -0.03532 -2.95490 D8 -1.04891 -0.00028 -0.03617 -0.00802 -0.04393 -1.09284 D9 -0.82409 0.00026 -0.03029 -0.00583 -0.03628 -0.86037 D10 1.04658 -0.00005 -0.03900 -0.00573 -0.04489 1.00169 D11 1.18131 0.00038 -0.01992 -0.00661 -0.02646 1.15485 D12 3.05198 0.00007 -0.02864 -0.00650 -0.03507 3.01691 D13 -0.05352 -0.00011 0.02257 0.00121 0.02357 -0.02995 D14 3.10638 -0.00013 0.00999 0.00198 0.01181 3.11818 D15 3.11207 -0.00006 0.01171 0.00070 0.01225 3.12433 D16 -0.01122 -0.00008 -0.00088 0.00147 0.00049 -0.01073 D17 0.02025 0.00011 -0.00830 0.00063 -0.00764 0.01260 D18 -3.11212 0.00013 -0.00516 -0.00446 -0.00954 -3.12166 D19 3.13852 0.00006 0.00205 0.00115 0.00323 -3.14143 D20 0.00616 0.00008 0.00520 -0.00394 0.00133 0.00749 D21 -2.01035 -0.00035 -0.08717 -0.01505 -0.10205 -2.11241 D22 0.14340 -0.00046 -0.08860 -0.01568 -0.10442 0.03898 D23 2.16246 -0.00019 -0.08459 -0.01518 -0.09995 2.06251 D24 1.11334 -0.00032 -0.07484 -0.01580 -0.09054 1.02280 D25 -3.01609 -0.00043 -0.07627 -0.01643 -0.09291 -3.10900 D26 -0.99703 -0.00016 -0.07226 -0.01593 -0.08844 -1.08547 D27 0.00912 0.00000 -0.00357 0.00293 -0.00059 0.00853 D28 -3.13420 0.00006 -0.00311 0.00231 -0.00080 -3.13501 D29 -3.11536 -0.00002 -0.01544 0.00366 -0.01160 -3.12696 D30 0.02451 0.00003 -0.01498 0.00303 -0.01182 0.01268 D31 -0.82115 0.00011 0.07962 0.01538 0.09520 -0.72595 D32 1.35195 0.00018 0.08261 0.01614 0.09858 1.45054 D33 -2.92890 0.00003 0.08088 0.01488 0.09591 -2.83299 D34 0.00123 0.00000 -0.00505 0.00200 -0.00306 -0.00184 D35 3.13937 -0.00001 -0.00466 0.00493 0.00025 3.13962 D36 -3.13112 0.00001 -0.00188 -0.00310 -0.00496 -3.13608 D37 0.00702 0.00001 -0.00149 -0.00017 -0.00164 0.00538 D38 -0.00175 0.00007 0.00371 -0.00489 -0.00115 -0.00289 D39 -3.13825 -0.00004 0.00411 -0.00883 -0.00471 3.14022 D40 3.14157 0.00002 0.00326 -0.00427 -0.00093 3.14064 D41 0.00506 -0.00009 0.00367 -0.00821 -0.00450 0.00057 D42 -0.00346 -0.00007 0.00057 0.00241 0.00296 -0.00050 D43 3.14158 -0.00007 0.00018 -0.00051 -0.00035 3.14123 D44 3.13305 0.00004 0.00016 0.00634 0.00653 3.13958 D45 -0.00509 0.00004 -0.00024 0.00342 0.00321 -0.00188 D46 1.20866 -0.00001 -0.02411 -0.00238 -0.02703 1.18163 D47 3.11863 0.00022 -0.02231 -0.00227 -0.02487 3.09376 Item Value Threshold Converged? Maximum Force 0.003181 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.188498 0.001800 NO RMS Displacement 0.046712 0.001200 NO Predicted change in Energy=-3.120265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.205618 -4.499685 -1.281580 2 6 0 -9.403863 -3.249591 -1.217854 3 6 0 -10.024178 -1.991689 -1.111129 4 6 0 -11.519230 -1.795205 -1.090397 5 1 0 -7.517917 -4.303127 -1.332593 6 1 0 -10.483628 -4.827063 -0.251575 7 6 0 -7.999383 -3.329634 -1.249822 8 6 0 -9.228459 -0.835799 -1.025063 9 1 0 -11.838631 -1.140574 -1.929111 10 6 0 -7.838107 -0.923725 -1.054610 11 6 0 -7.221760 -2.176119 -1.167772 12 1 0 -9.702874 0.141489 -0.935958 13 1 0 -7.232368 -0.021746 -0.988507 14 1 0 -6.135072 -2.247021 -1.191390 15 16 0 -11.707860 -4.156907 -2.250360 16 8 0 -12.608197 -5.298446 -2.096046 17 8 0 -12.308674 -2.977137 -1.136791 18 1 0 -11.845006 -1.333974 -0.129473 19 1 0 -9.653939 -5.352646 -1.714501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486474 0.000000 3 C 2.520321 1.406591 0.000000 4 C 3.012696 2.570265 1.508050 0.000000 5 H 2.695361 2.163306 3.416597 4.728513 0.000000 6 H 1.115964 2.141963 2.998212 3.311836 3.199774 7 C 2.497499 1.407122 2.430869 3.843073 1.089197 8 C 3.800618 2.427824 1.405937 2.484424 3.878517 9 H 3.790733 3.298778 2.164655 1.110855 5.387592 10 C 4.294660 2.808539 2.433649 3.783044 3.405900 11 C 3.783559 2.432370 2.809051 4.315012 2.153843 12 H 4.681101 3.415890 2.164341 2.659659 4.968498 13 H 5.383126 3.897047 3.419052 4.640336 4.304667 14 H 4.653168 3.419187 3.898305 5.404026 2.481889 15 S 1.820100 2.682851 2.969983 2.637940 4.291771 16 O 2.659655 3.903432 4.310668 3.803929 5.242563 17 O 2.600377 2.918687 2.488110 1.422090 4.974730 18 H 3.746554 3.288365 2.170634 1.114558 5.383964 19 H 1.104225 2.175325 3.434701 4.064997 2.410381 6 7 8 9 10 6 H 0.000000 7 C 3.067615 0.000000 8 C 4.254870 2.789329 0.000000 9 H 4.270874 4.471380 2.779062 0.000000 10 C 4.783272 2.419197 1.393443 4.100728 0.000000 11 C 4.301942 1.393566 2.417367 4.792440 1.400420 12 H 5.075871 3.879315 1.090001 2.681696 2.150841 13 H 5.848490 3.405689 2.156014 4.832615 1.088511 14 H 5.142938 2.156646 3.404152 5.856538 2.161052 15 S 2.437825 3.929155 4.321868 3.036209 5.182496 16 O 2.852730 5.082665 5.699549 4.231785 6.555649 17 O 2.745291 4.325161 3.753071 2.054672 4.920287 18 H 3.750990 4.475115 2.810085 1.810011 4.132725 19 H 1.762037 2.654442 4.588929 4.749789 4.831981 11 12 13 14 15 11 C 0.000000 12 H 3.403083 0.000000 13 H 2.161844 2.476451 0.000000 14 H 1.089255 4.301097 2.489391 0.000000 15 S 5.022012 4.921771 6.222689 5.985403 0.000000 16 O 6.294785 6.275317 7.613787 7.213248 1.462030 17 O 5.149688 4.068951 5.875816 6.216866 1.729991 18 H 4.812657 2.723259 4.871992 5.879172 3.533542 19 H 4.037912 5.549239 5.899964 4.722392 2.436294 16 17 18 19 16 O 0.000000 17 O 2.529498 0.000000 18 H 4.490758 1.982338 0.000000 19 H 2.979287 3.608935 4.843843 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 -0.754224 -1.219778 0.440839 2 6 0 0.595928 -0.645959 0.201198 3 6 0 0.787088 0.743087 0.089365 4 6 0 -0.333007 1.750243 0.161754 5 1 0 1.556155 -2.584420 0.186143 6 1 0 -0.991949 -1.192483 1.530847 7 6 0 1.702969 -1.508618 0.099854 8 6 0 2.084707 1.246559 -0.109028 9 1 0 -0.377536 2.352318 -0.770728 10 6 0 3.176231 0.385780 -0.205544 11 6 0 2.983745 -0.997394 -0.100873 12 1 0 2.240427 2.322312 -0.190327 13 1 0 4.176134 0.787092 -0.360458 14 1 0 3.835600 -1.672018 -0.176381 15 16 0 -1.963139 -0.220946 -0.483079 16 8 0 -3.299581 -0.621690 -0.046205 17 8 0 -1.633112 1.227291 0.403803 18 1 0 -0.192486 2.437628 1.027777 19 1 0 -0.835194 -2.283611 0.156205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4054066 0.6881074 0.5567900 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 339.8274462294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001158 0.000686 -0.000669 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721713559815E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9979 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 0.000771437 -0.000736824 0.002386657 2 6 -0.000757425 0.000326890 -0.000342024 3 6 0.000317474 0.000082094 0.000144869 4 6 0.000374309 0.000298272 0.000154681 5 1 0.000119337 0.000091682 0.000022882 6 1 0.000589632 -0.000112142 -0.001364692 7 6 -0.000111016 -0.000203374 0.000057595 8 6 -0.000653898 0.000018946 -0.000528831 9 1 -0.000091191 0.000072723 0.000215970 10 6 0.000445150 -0.000297870 0.000168520 11 6 0.000124794 0.000257330 -0.000154834 12 1 -0.000041194 0.000033598 0.000074989 13 1 0.000079141 0.000028428 0.000052002 14 1 -0.000026629 -0.000097832 0.000043612 15 16 -0.000487929 0.000297116 -0.000635274 16 8 -0.000106060 -0.000031112 0.000000958 17 8 -0.000381370 -0.000148086 -0.000271652 18 1 0.000020893 -0.000009342 -0.000106304 19 1 -0.000185455 0.000129502 0.000080876 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386657 RMS 0.000469941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373566 RMS 0.000232793 Search for a local minimum. Step number 19 out of a maximum of 111 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 17 18 19 DE= -1.65D-04 DEPred=-3.12D-05 R= 5.28D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 3.9077D+00 1.0025D+00 Trust test= 5.28D+00 RLast= 3.34D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00405 0.00936 0.01627 0.01761 Eigenvalues --- 0.01797 0.02021 0.02187 0.02215 0.02375 Eigenvalues --- 0.02614 0.04791 0.05699 0.06522 0.07703 Eigenvalues --- 0.08595 0.11512 0.11759 0.12309 0.12635 Eigenvalues --- 0.14402 0.15496 0.16007 0.16016 0.16023 Eigenvalues --- 0.16107 0.19759 0.21678 0.21990 0.22191 Eigenvalues --- 0.22785 0.24484 0.24927 0.30384 0.30824 Eigenvalues --- 0.31089 0.33639 0.33707 0.36152 0.37234 Eigenvalues --- 0.37343 0.37905 0.39646 0.40055 0.41384 Eigenvalues --- 0.42131 0.43912 0.49088 0.49458 0.53377 Eigenvalues --- 0.63240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.18565315D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55501 -0.49290 -0.56184 0.57481 -0.07508 Iteration 1 RMS(Cart)= 0.02005196 RMS(Int)= 0.00032107 Iteration 2 RMS(Cart)= 0.00037546 RMS(Int)= 0.00009756 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80903 -0.00001 -0.00034 -0.00006 -0.00028 2.80875 R2 2.10887 -0.00137 -0.00520 -0.00099 -0.00619 2.10268 R3 3.43949 0.00105 0.00906 -0.00143 0.00772 3.44721 R4 2.08668 -0.00022 0.00075 -0.00059 0.00016 2.08685 R5 2.65807 -0.00001 -0.00014 -0.00008 -0.00025 2.65782 R6 2.65907 0.00011 -0.00022 0.00040 0.00018 2.65925 R7 2.84980 -0.00006 -0.00059 -0.00018 -0.00089 2.84891 R8 2.65684 -0.00014 0.00105 -0.00148 -0.00045 2.65639 R9 2.09921 -0.00009 0.00038 -0.00031 0.00008 2.09929 R10 2.68736 0.00040 -0.00085 0.00112 0.00015 2.68751 R11 2.10621 -0.00010 0.00102 -0.00033 0.00069 2.10690 R12 2.05828 -0.00003 0.00009 -0.00014 -0.00005 2.05824 R13 2.63346 0.00003 0.00014 -0.00042 -0.00026 2.63320 R14 2.63323 0.00052 0.00053 0.00066 0.00119 2.63442 R15 2.05980 0.00005 -0.00007 0.00027 0.00020 2.06000 R16 2.64641 -0.00016 0.00003 -0.00043 -0.00037 2.64604 R17 2.05699 0.00007 -0.00005 0.00021 0.00015 2.05714 R18 2.05839 -0.00002 0.00013 -0.00015 -0.00002 2.05838 R19 2.76284 0.00009 -0.00001 -0.00038 -0.00040 2.76244 R20 3.26921 0.00014 -0.00222 0.00094 -0.00127 3.26794 A1 1.91932 0.00037 0.00534 0.00226 0.00763 1.92695 A2 1.88558 -0.00065 -0.00757 -0.00106 -0.00847 1.87711 A3 1.97899 0.00019 -0.00140 0.00079 -0.00075 1.97824 A4 1.91867 0.00031 0.00410 0.00100 0.00512 1.92379 A5 1.83353 -0.00029 0.00206 -0.00211 -0.00004 1.83349 A6 1.92746 0.00012 -0.00190 -0.00080 -0.00282 1.92464 A7 2.11469 0.00048 -0.00216 0.00156 -0.00064 2.11404 A8 2.08236 -0.00041 0.00203 -0.00143 0.00065 2.08302 A9 2.08607 -0.00007 0.00021 -0.00014 0.00004 2.08610 A10 2.15888 0.00001 0.00093 0.00012 0.00075 2.15962 A11 2.08322 0.00009 0.00034 -0.00005 0.00035 2.08357 A12 2.04107 -0.00010 -0.00120 -0.00006 -0.00108 2.03999 A13 1.92992 0.00005 0.00187 0.00015 0.00213 1.93204 A14 2.02819 -0.00003 0.00397 0.00148 0.00493 2.03312 A15 1.93429 0.00006 -0.00258 -0.00006 -0.00252 1.93177 A16 1.88130 -0.00010 -0.00336 -0.00204 -0.00528 1.87602 A17 1.89973 -0.00012 -0.00090 -0.00033 -0.00126 1.89847 A18 1.78217 0.00012 0.00064 0.00071 0.00154 1.78371 A19 2.08722 0.00010 0.00046 0.00035 0.00082 2.08804 A20 2.10428 0.00010 -0.00025 0.00029 0.00002 2.10431 A21 2.09166 -0.00020 -0.00020 -0.00066 -0.00086 2.09080 A22 2.10777 -0.00008 -0.00079 0.00028 -0.00056 2.10721 A23 2.08956 0.00002 0.00066 -0.00053 0.00015 2.08971 A24 2.08586 0.00006 0.00012 0.00026 0.00040 2.08626 A25 2.09126 0.00000 0.00017 0.00008 0.00024 2.09150 A26 2.09633 0.00005 0.00028 -0.00004 0.00024 2.09657 A27 2.09559 -0.00005 -0.00045 -0.00004 -0.00048 2.09511 A28 2.09372 -0.00004 0.00033 -0.00042 -0.00008 2.09365 A29 2.09617 -0.00008 -0.00014 -0.00023 -0.00038 2.09579 A30 2.09329 0.00012 -0.00019 0.00065 0.00046 2.09375 A31 1.88078 0.00001 0.00288 -0.00102 0.00191 1.88269 A32 1.64332 0.00016 -0.00014 0.00362 0.00348 1.64681 A33 1.82415 -0.00001 -0.00464 0.00010 -0.00453 1.81962 A34 1.97686 -0.00013 0.00723 0.00376 0.01047 1.98733 D1 -1.45332 -0.00013 0.00835 -0.00038 0.00798 -1.44534 D2 1.67562 -0.00017 0.01415 -0.00090 0.01323 1.68885 D3 0.64080 0.00007 0.01205 0.00151 0.01348 0.65429 D4 -2.51344 0.00002 0.01785 0.00099 0.01873 -2.49471 D5 2.78309 -0.00013 0.00305 0.00025 0.00334 2.78643 D6 -0.37116 -0.00017 0.00885 -0.00027 0.00859 -0.36257 D7 -2.95490 -0.00009 -0.00769 0.00079 -0.00682 -2.96172 D8 -1.09284 -0.00004 -0.01217 0.00201 -0.01007 -1.10291 D9 -0.86037 0.00014 -0.00319 0.00348 0.00027 -0.86010 D10 1.00169 0.00019 -0.00767 0.00470 -0.00298 0.99871 D11 1.15485 0.00004 0.00059 0.00104 0.00158 1.15642 D12 3.01691 0.00008 -0.00389 0.00226 -0.00167 3.01523 D13 -0.02995 -0.00011 0.01342 0.00222 0.01558 -0.01437 D14 3.11818 -0.00005 0.00701 0.00277 0.00972 3.12791 D15 3.12433 -0.00006 0.00760 0.00274 0.01031 3.13464 D16 -0.01073 0.00000 0.00119 0.00330 0.00446 -0.00627 D17 0.01260 0.00002 -0.00360 -0.00264 -0.00622 0.00639 D18 -3.12166 0.00008 -0.00572 0.00089 -0.00478 -3.12643 D19 -3.14143 -0.00002 0.00209 -0.00314 -0.00106 3.14069 D20 0.00749 0.00004 -0.00003 0.00039 0.00038 0.00787 D21 -2.11241 -0.00009 -0.04391 -0.00967 -0.05353 -2.16594 D22 0.03898 -0.00020 -0.04387 -0.01116 -0.05509 -0.01611 D23 2.06251 -0.00002 -0.04231 -0.00931 -0.05168 2.01083 D24 1.02280 -0.00014 -0.03762 -0.01021 -0.04781 0.97499 D25 -3.10900 -0.00026 -0.03758 -0.01171 -0.04937 3.12481 D26 -1.08547 -0.00007 -0.03602 -0.00985 -0.04596 -1.13143 D27 0.00853 -0.00007 -0.00103 -0.00655 -0.00756 0.00097 D28 -3.13501 0.00003 0.00044 -0.00320 -0.00275 -3.13776 D29 -3.12696 -0.00002 -0.00704 -0.00603 -0.01302 -3.13998 D30 0.01268 0.00008 -0.00556 -0.00268 -0.00822 0.00447 D31 -0.72595 0.00018 0.03951 0.01503 0.05460 -0.67135 D32 1.45054 0.00015 0.04211 0.01464 0.05670 1.50723 D33 -2.83299 0.00004 0.04011 0.01382 0.05396 -2.77903 D34 -0.00184 0.00000 -0.00132 -0.00093 -0.00225 -0.00409 D35 3.13962 -0.00007 -0.00004 -0.00366 -0.00371 3.13591 D36 -3.13608 0.00005 -0.00344 0.00261 -0.00082 -3.13689 D37 0.00538 -0.00001 -0.00216 -0.00012 -0.00228 0.00311 D38 -0.00289 0.00011 -0.00031 0.00604 0.00573 0.00284 D39 3.14022 0.00008 -0.00202 0.00780 0.00576 -3.13720 D40 3.14064 0.00001 -0.00178 0.00270 0.00093 3.14158 D41 0.00057 -0.00002 -0.00349 0.00445 0.00097 0.00154 D42 -0.00050 -0.00007 0.00149 -0.00227 -0.00079 -0.00129 D43 3.14123 -0.00001 0.00022 0.00045 0.00067 -3.14129 D44 3.13958 -0.00005 0.00320 -0.00402 -0.00082 3.13875 D45 -0.00188 0.00002 0.00193 -0.00130 0.00064 -0.00125 D46 1.18163 0.00009 -0.01360 -0.00954 -0.02321 1.15843 D47 3.09376 0.00014 -0.01140 -0.00949 -0.02094 3.07282 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.080736 0.001800 NO RMS Displacement 0.020092 0.001200 NO Predicted change in Energy=-2.847431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.205864 -4.501174 -1.268772 2 6 0 -9.403839 -3.251218 -1.209335 3 6 0 -10.024683 -1.993010 -1.111419 4 6 0 -11.519088 -1.797138 -1.076959 5 1 0 -7.516573 -4.304227 -1.317777 6 1 0 -10.497496 -4.824076 -0.244682 7 6 0 -7.999270 -3.330738 -1.242826 8 6 0 -9.230133 -0.835549 -1.040958 9 1 0 -11.843651 -1.108971 -1.886387 10 6 0 -7.839105 -0.923511 -1.068327 11 6 0 -7.222211 -2.176362 -1.170451 12 1 0 -9.705260 0.142329 -0.961328 13 1 0 -7.233326 -0.020989 -1.009033 14 1 0 -6.135502 -2.247544 -1.191727 15 16 0 -11.692181 -4.154079 -2.267786 16 8 0 -12.601847 -5.289821 -2.128088 17 8 0 -12.315141 -2.971960 -1.170031 18 1 0 -11.838180 -1.373418 -0.096298 19 1 0 -9.651416 -5.357139 -1.692349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486326 0.000000 3 C 2.519617 1.406457 0.000000 4 C 3.012168 2.570243 1.507581 0.000000 5 H 2.696937 2.163876 3.416858 4.729018 0.000000 6 H 1.112688 2.144883 2.998286 3.301316 3.210557 7 C 2.497929 1.407217 2.430860 3.842988 1.089171 8 C 3.800099 2.427752 1.405700 2.482995 3.878742 9 H 3.817176 3.316670 2.165813 1.110895 5.408935 10 C 4.294344 2.808290 2.433605 3.782270 3.405216 11 C 3.783728 2.432350 2.809084 4.314592 2.153175 12 H 4.680517 3.415921 2.164308 2.657983 4.968829 13 H 5.382890 3.896874 3.419214 4.639728 4.303682 14 H 4.653239 3.419021 3.898329 5.403613 2.480563 15 S 1.824183 2.678056 2.964448 2.646356 4.284945 16 O 2.664794 3.902213 4.306316 3.804744 5.242901 17 O 2.607162 2.924928 2.491581 1.422170 4.982270 18 H 3.717796 3.269709 2.168671 1.114923 5.362643 19 H 1.104313 2.174742 3.434264 4.067003 2.409664 6 7 8 9 10 6 H 0.000000 7 C 3.076927 0.000000 8 C 4.260119 2.789578 0.000000 9 H 4.278940 4.486612 2.760432 0.000000 10 C 4.791642 2.418852 1.394074 4.091455 0.000000 11 C 4.312184 1.393428 2.417912 4.796831 1.400223 12 H 5.079999 3.879670 1.090106 2.644655 2.151743 13 H 5.857361 3.405256 2.156795 4.817526 1.088591 14 H 5.153873 2.156282 3.404879 5.861900 2.161147 15 S 2.443178 3.919952 4.310386 3.072635 5.169280 16 O 2.862242 5.079903 5.691297 4.255912 6.547631 17 O 2.755075 4.331369 3.754755 2.050901 4.923553 18 H 3.704928 4.459020 2.825526 1.809525 4.140031 19 H 1.759473 2.652915 4.587654 4.784399 4.830210 11 12 13 14 15 11 C 0.000000 12 H 3.403761 0.000000 13 H 2.161438 2.477782 0.000000 14 H 1.089246 4.302063 2.489205 0.000000 15 S 5.009604 4.910581 6.208726 5.972392 0.000000 16 O 6.288973 6.265764 7.604861 7.207347 1.461821 17 O 5.154698 4.068639 5.878689 6.221992 1.729321 18 H 4.806838 2.755924 4.885369 5.872359 3.531111 19 H 4.036181 5.548102 5.898185 4.720367 2.437868 16 17 18 19 16 O 0.000000 17 O 2.524392 0.000000 18 H 4.477674 1.983867 0.000000 19 H 2.983194 3.613492 4.816570 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 -0.753143 -1.218695 0.461171 2 6 0 0.595710 -0.645189 0.214486 3 6 0 0.784805 0.743492 0.096466 4 6 0 -0.332556 1.751427 0.187966 5 1 0 1.558286 -2.583112 0.198232 6 1 0 -0.997306 -1.183212 1.546160 7 6 0 1.702528 -1.507457 0.106283 8 6 0 2.079103 1.247286 -0.120276 9 1 0 -0.361054 2.389608 -0.720880 10 6 0 3.171216 0.386586 -0.219908 11 6 0 2.981078 -0.996050 -0.106826 12 1 0 2.232739 2.322855 -0.209033 13 1 0 4.169838 0.787758 -0.383760 14 1 0 3.832948 -1.670446 -0.184060 15 16 0 -1.954463 -0.227270 -0.488328 16 8 0 -3.296542 -0.620877 -0.063102 17 8 0 -1.641300 1.231377 0.386217 18 1 0 -0.200964 2.405159 1.081482 19 1 0 -0.832786 -2.284693 0.184022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3958359 0.6893989 0.5579099 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 339.8216959200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 0.000270 -0.000361 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722168326347E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9979 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 0.000167569 -0.000089070 0.000304983 2 6 -0.000450910 0.000018763 -0.000244975 3 6 0.000070165 0.000013982 0.000029863 4 6 0.000223577 0.000249808 0.000141832 5 1 0.000025410 0.000023064 -0.000013069 6 1 0.000165876 -0.000114478 -0.000396305 7 6 -0.000280264 -0.000317989 0.000111659 8 6 0.000151314 0.000083354 -0.000031573 9 1 -0.000061322 -0.000042522 0.000084914 10 6 -0.000069540 -0.000020537 0.000010448 11 6 0.000177493 0.000289737 -0.000001365 12 1 0.000056304 -0.000004479 0.000017542 13 1 -0.000011466 0.000038328 -0.000026419 14 1 -0.000002230 -0.000045021 -0.000015273 15 16 0.000128656 0.000360030 0.000403929 16 8 0.000044763 -0.000134191 -0.000056604 17 8 -0.000141685 -0.000331090 -0.000317512 18 1 0.000026890 -0.000066684 -0.000160190 19 1 -0.000220599 0.000088995 0.000158117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450910 RMS 0.000176236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375003 RMS 0.000105069 Search for a local minimum. Step number 20 out of a maximum of 111 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 18 19 20 DE= -4.55D-05 DEPred=-2.85D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 3.9077D+00 5.0127D-01 Trust test= 1.60D+00 RLast= 1.67D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00375 0.00949 0.01624 0.01757 Eigenvalues --- 0.01781 0.02018 0.02190 0.02212 0.02384 Eigenvalues --- 0.02607 0.04537 0.05661 0.06556 0.07699 Eigenvalues --- 0.08630 0.11481 0.11593 0.12239 0.12655 Eigenvalues --- 0.14438 0.15301 0.15988 0.16009 0.16026 Eigenvalues --- 0.16129 0.19722 0.20913 0.21995 0.22188 Eigenvalues --- 0.22695 0.23915 0.24796 0.29673 0.30848 Eigenvalues --- 0.31375 0.33640 0.33707 0.35280 0.37234 Eigenvalues --- 0.37265 0.37865 0.38927 0.40080 0.41374 Eigenvalues --- 0.42119 0.44112 0.49217 0.49345 0.53655 Eigenvalues --- 0.62749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.41236997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16367 0.04405 -0.53700 0.51475 -0.18547 Iteration 1 RMS(Cart)= 0.01031280 RMS(Int)= 0.00010389 Iteration 2 RMS(Cart)= 0.00008235 RMS(Int)= 0.00008000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80875 -0.00017 -0.00010 -0.00049 -0.00057 2.80818 R2 2.10268 -0.00038 -0.00170 -0.00050 -0.00220 2.10047 R3 3.44721 -0.00021 0.00168 -0.00048 0.00122 3.44842 R4 2.08685 -0.00024 -0.00007 -0.00055 -0.00062 2.08623 R5 2.65782 -0.00003 0.00024 -0.00044 -0.00025 2.65757 R6 2.65925 -0.00007 -0.00015 -0.00013 -0.00030 2.65896 R7 2.84891 -0.00003 -0.00009 -0.00012 -0.00026 2.84865 R8 2.65639 0.00017 0.00032 0.00014 0.00044 2.65683 R9 2.09929 -0.00007 0.00006 -0.00012 -0.00006 2.09923 R10 2.68751 0.00027 0.00007 0.00055 0.00059 2.68811 R11 2.10690 -0.00017 0.00022 -0.00045 -0.00023 2.10667 R12 2.05824 -0.00001 0.00002 -0.00009 -0.00006 2.05817 R13 2.63320 0.00028 0.00030 0.00023 0.00055 2.63375 R14 2.63442 -0.00009 -0.00017 0.00023 0.00008 2.63450 R15 2.06000 -0.00003 0.00007 -0.00025 -0.00018 2.05982 R16 2.64604 -0.00002 0.00019 -0.00043 -0.00021 2.64583 R17 2.05714 0.00002 0.00008 -0.00002 0.00006 2.05720 R18 2.05838 0.00000 0.00008 -0.00013 -0.00005 2.05833 R19 2.76244 0.00007 -0.00020 0.00042 0.00022 2.76266 R20 3.26794 -0.00024 0.00009 -0.00256 -0.00244 3.26550 A1 1.92695 0.00020 0.00224 0.00097 0.00324 1.93019 A2 1.87711 -0.00024 -0.00393 -0.00122 -0.00533 1.87178 A3 1.97824 0.00011 0.00042 0.00070 0.00117 1.97941 A4 1.92379 0.00007 0.00179 0.00035 0.00215 1.92594 A5 1.83349 -0.00016 -0.00022 -0.00142 -0.00166 1.83183 A6 1.92464 0.00003 -0.00001 0.00068 0.00075 1.92539 A7 2.11404 0.00032 -0.00087 0.00067 -0.00040 2.11365 A8 2.08302 -0.00027 0.00080 -0.00065 0.00033 2.08334 A9 2.08610 -0.00005 0.00007 -0.00002 0.00008 2.08618 A10 2.15962 -0.00017 0.00001 -0.00050 -0.00076 2.15887 A11 2.08357 0.00004 0.00012 -0.00008 0.00010 2.08367 A12 2.03999 0.00014 -0.00014 0.00058 0.00066 2.04065 A13 1.93204 0.00006 0.00063 0.00046 0.00117 1.93321 A14 2.03312 -0.00005 0.00154 0.00049 0.00166 2.03478 A15 1.93177 0.00006 -0.00071 0.00005 -0.00057 1.93119 A16 1.87602 -0.00006 -0.00181 -0.00098 -0.00266 1.87337 A17 1.89847 -0.00004 -0.00035 -0.00008 -0.00045 1.89802 A18 1.78371 0.00002 0.00057 -0.00004 0.00064 1.78435 A19 2.08804 0.00002 0.00028 0.00012 0.00042 2.08846 A20 2.10431 0.00003 -0.00019 0.00022 -0.00002 2.10429 A21 2.09080 -0.00005 -0.00009 -0.00032 -0.00039 2.09041 A22 2.10721 0.00003 -0.00022 0.00009 -0.00019 2.10703 A23 2.08971 0.00004 0.00032 0.00005 0.00039 2.09010 A24 2.08626 -0.00006 -0.00009 -0.00014 -0.00021 2.08605 A25 2.09150 -0.00002 0.00012 -0.00004 0.00009 2.09160 A26 2.09657 -0.00002 -0.00016 0.00013 -0.00004 2.09653 A27 2.09511 0.00004 0.00004 -0.00009 -0.00006 2.09505 A28 2.09365 -0.00002 0.00010 -0.00016 -0.00005 2.09360 A29 2.09579 -0.00004 -0.00021 -0.00014 -0.00035 2.09544 A30 2.09375 0.00006 0.00011 0.00030 0.00040 2.09415 A31 1.88269 -0.00013 0.00078 -0.00038 0.00051 1.88320 A32 1.64681 0.00015 -0.00016 0.00133 0.00097 1.64778 A33 1.81962 0.00007 -0.00120 0.00094 -0.00022 1.81940 A34 1.98733 -0.00007 0.00292 0.00075 0.00336 1.99069 D1 -1.44534 -0.00005 0.00751 0.00080 0.00831 -1.43703 D2 1.68885 -0.00006 0.00891 0.00084 0.00976 1.69861 D3 0.65429 0.00001 0.00857 0.00103 0.00952 0.66381 D4 -2.49471 0.00000 0.00997 0.00107 0.01097 -2.48374 D5 2.78643 -0.00006 0.00601 0.00148 0.00745 2.79388 D6 -0.36257 -0.00007 0.00741 0.00152 0.00890 -0.35367 D7 -2.96172 -0.00013 -0.00628 -0.00194 -0.00819 -2.96991 D8 -1.10291 -0.00003 -0.00749 -0.00054 -0.00799 -1.11090 D9 -0.86010 0.00000 -0.00494 -0.00132 -0.00628 -0.86638 D10 0.99871 0.00011 -0.00615 0.00009 -0.00607 0.99264 D11 1.15642 -0.00013 -0.00416 -0.00244 -0.00660 1.14982 D12 3.01523 -0.00002 -0.00537 -0.00103 -0.00639 3.00884 D13 -0.01437 -0.00004 0.00387 0.00039 0.00424 -0.01013 D14 3.12791 0.00000 0.00245 0.00006 0.00250 3.13041 D15 3.13464 -0.00002 0.00247 0.00035 0.00278 3.13743 D16 -0.00627 0.00001 0.00104 0.00002 0.00105 -0.00522 D17 0.00639 0.00001 -0.00105 -0.00024 -0.00129 0.00510 D18 -3.12643 -0.00002 -0.00116 -0.00221 -0.00337 -3.12980 D19 3.14069 0.00000 0.00033 -0.00020 0.00013 3.14083 D20 0.00787 -0.00003 0.00021 -0.00217 -0.00194 0.00593 D21 -2.16594 0.00003 -0.01875 -0.00348 -0.02216 -2.18810 D22 -0.01611 -0.00004 -0.01948 -0.00403 -0.02350 -0.03961 D23 2.01083 0.00000 -0.01825 -0.00372 -0.02200 1.98883 D24 0.97499 -0.00001 -0.01735 -0.00315 -0.02047 0.95452 D25 3.12481 -0.00007 -0.01808 -0.00371 -0.02181 3.10300 D26 -1.13143 -0.00003 -0.01686 -0.00339 -0.02030 -1.15173 D27 0.00097 0.00001 -0.00198 0.00276 0.00079 0.00176 D28 -3.13776 0.00000 -0.00066 0.00137 0.00071 -3.13705 D29 -3.13998 0.00004 -0.00331 0.00245 -0.00083 -3.14082 D30 0.00447 0.00003 -0.00198 0.00106 -0.00090 0.00357 D31 -0.67135 0.00009 0.01868 0.00491 0.02363 -0.64772 D32 1.50723 0.00008 0.01916 0.00508 0.02421 1.53144 D33 -2.77903 0.00003 0.01833 0.00460 0.02298 -2.75605 D34 -0.00409 0.00002 -0.00056 0.00156 0.00099 -0.00310 D35 3.13591 0.00003 -0.00025 0.00172 0.00147 3.13738 D36 -3.13689 -0.00001 -0.00068 -0.00042 -0.00109 -3.13799 D37 0.00311 0.00000 -0.00036 -0.00026 -0.00062 0.00249 D38 0.00284 -0.00001 0.00164 -0.00339 -0.00175 0.00109 D39 -3.13720 -0.00003 -0.00005 -0.00257 -0.00263 -3.13983 D40 3.14158 0.00000 0.00032 -0.00201 -0.00168 3.13990 D41 0.00154 -0.00001 -0.00137 -0.00119 -0.00256 -0.00102 D42 -0.00129 0.00000 -0.00036 0.00122 0.00086 -0.00043 D43 -3.14129 -0.00001 -0.00068 0.00106 0.00038 -3.14091 D44 3.13875 0.00001 0.00134 0.00040 0.00174 3.14049 D45 -0.00125 0.00001 0.00102 0.00024 0.00126 0.00001 D46 1.15843 0.00008 -0.00562 -0.00236 -0.00812 1.15031 D47 3.07282 -0.00001 -0.00505 -0.00220 -0.00734 3.06548 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.040892 0.001800 NO RMS Displacement 0.010320 0.001200 NO Predicted change in Energy=-5.331176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.206804 -4.501105 -1.261239 2 6 0 -9.404304 -3.251684 -1.204519 3 6 0 -10.024955 -1.993299 -1.109618 4 6 0 -11.519275 -1.798672 -1.070711 5 1 0 -7.517024 -4.304945 -1.312047 6 1 0 -10.507460 -4.819337 -0.239566 7 6 0 -7.999937 -3.331434 -1.239298 8 6 0 -9.230305 -0.835303 -1.044664 9 1 0 -11.845852 -1.096461 -1.867118 10 6 0 -7.839315 -0.923361 -1.075493 11 6 0 -7.222593 -2.176508 -1.173451 12 1 0 -9.704973 0.142823 -0.966713 13 1 0 -7.233437 -0.020452 -1.022939 14 1 0 -6.135987 -2.248118 -1.197081 15 16 0 -11.682045 -4.150896 -2.276628 16 8 0 -12.594631 -5.285948 -2.149727 17 8 0 -12.317095 -2.970725 -1.185760 18 1 0 -11.837227 -1.392511 -0.082418 19 1 0 -9.651548 -5.360659 -1.675542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486027 0.000000 3 C 2.518958 1.406324 0.000000 4 C 3.010320 2.569484 1.507443 0.000000 5 H 2.697401 2.163966 3.416782 4.728389 0.000000 6 H 1.111522 2.146071 2.996045 3.292261 3.218310 7 C 2.497774 1.407060 2.430663 3.842333 1.089137 8 C 3.799811 2.427906 1.405932 2.483575 3.878819 9 H 3.826901 3.323429 2.166515 1.110864 5.416754 10 C 4.294154 2.808367 2.433712 3.782631 3.405134 11 C 3.783778 2.432455 2.809070 4.314487 2.153171 12 H 4.680241 3.416085 2.164678 2.659307 4.968805 13 H 5.382746 3.896986 3.419389 4.640341 4.303590 14 H 4.653130 3.418932 3.898289 5.403495 2.480125 15 S 1.824828 2.673219 2.960250 2.648337 4.278030 16 O 2.665915 3.899978 4.304253 3.805491 5.238908 17 O 2.607890 2.926370 2.493003 1.422484 4.983650 18 H 3.702871 3.261096 2.168044 1.114802 5.353355 19 H 1.103987 2.175032 3.434940 4.067182 2.408910 6 7 8 9 10 6 H 0.000000 7 C 3.082368 0.000000 8 C 4.260496 2.789688 0.000000 9 H 4.277852 4.492252 2.754219 0.000000 10 C 4.795456 2.418977 1.394115 4.087661 0.000000 11 C 4.318222 1.393720 2.417917 4.798146 1.400114 12 H 5.078953 3.879680 1.090008 2.632473 2.151572 13 H 5.861928 3.405428 2.156835 4.810905 1.088621 14 H 5.161180 2.156308 3.405008 5.863260 2.161271 15 S 2.444603 3.912223 4.303710 3.086115 5.160065 16 O 2.867529 5.075452 5.687539 4.265248 6.542107 17 O 2.754528 4.332532 3.756090 2.049191 4.924873 18 H 3.679145 4.452257 2.834156 1.809109 4.146034 19 H 1.757168 2.652523 4.588496 4.799485 4.830513 11 12 13 14 15 11 C 0.000000 12 H 3.403564 0.000000 13 H 2.161330 2.477562 0.000000 14 H 1.089219 4.302015 2.489422 0.000000 15 S 5.000192 4.905172 6.198582 5.961941 0.000000 16 O 6.283353 6.262683 7.598520 7.200696 1.461937 17 O 5.156054 4.070055 5.879984 6.223214 1.728029 18 H 4.806230 2.772316 4.895101 5.871854 3.528077 19 H 4.036178 5.549199 5.898386 4.719746 2.438800 16 17 18 19 16 O 0.000000 17 O 2.523195 0.000000 18 H 4.472838 1.984540 0.000000 19 H 2.981974 3.613421 4.802232 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 -0.753592 -1.215965 0.473845 2 6 0 0.594657 -0.643986 0.222169 3 6 0 0.783812 0.744289 0.101096 4 6 0 -0.332838 1.752154 0.199503 5 1 0 1.556480 -2.582371 0.204637 6 1 0 -1.000994 -1.172031 1.556593 7 6 0 1.700428 -1.506900 0.110504 8 6 0 2.077337 1.247289 -0.123466 9 1 0 -0.354624 2.404821 -0.699146 10 6 0 3.168261 0.385680 -0.228693 11 6 0 2.978203 -0.996506 -0.111405 12 1 0 2.231451 2.322542 -0.214004 13 1 0 4.165880 0.785881 -0.401006 14 1 0 3.828949 -1.671813 -0.192591 15 16 0 -1.948279 -0.229730 -0.490552 16 8 0 -3.293897 -0.622368 -0.075334 17 8 0 -1.645075 1.232953 0.378188 18 1 0 -0.206624 2.391690 1.103851 19 1 0 -0.833885 -2.284042 0.206354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3909025 0.6904737 0.5588435 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 339.8548980028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000245 0.000189 -0.000088 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722232772170E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9979 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 0.000008678 0.000075959 -0.000198126 2 6 -0.000129263 -0.000075783 -0.000040556 3 6 0.000025116 0.000285678 0.000054615 4 6 0.000185719 0.000244522 0.000166770 5 1 0.000005475 -0.000004962 0.000037437 6 1 -0.000009145 -0.000085261 0.000014410 7 6 -0.000000285 -0.000070428 -0.000036111 8 6 0.000059289 -0.000136844 -0.000053128 9 1 -0.000025173 -0.000054345 0.000020350 10 6 -0.000099464 0.000024086 -0.000000655 11 6 0.000051671 0.000014657 -0.000017674 12 1 -0.000002032 0.000007144 -0.000013001 13 1 -0.000019286 0.000034371 0.000033142 14 1 0.000006105 -0.000020682 0.000002597 15 16 0.000095928 -0.000094264 0.000244497 16 8 0.000128022 -0.000028222 -0.000051088 17 8 -0.000182802 -0.000090481 -0.000109689 18 1 0.000026023 -0.000033793 -0.000085910 19 1 -0.000124576 0.000008649 0.000032119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285678 RMS 0.000095053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255626 RMS 0.000055890 Search for a local minimum. Step number 21 out of a maximum of 111 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 18 19 20 21 DE= -6.44D-06 DEPred=-5.33D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 3.9077D+00 2.2449D-01 Trust test= 1.21D+00 RLast= 7.48D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00093 0.00366 0.00983 0.01630 0.01761 Eigenvalues --- 0.01778 0.02009 0.02206 0.02231 0.02394 Eigenvalues --- 0.02624 0.04674 0.05594 0.06516 0.07684 Eigenvalues --- 0.08401 0.10975 0.11562 0.12235 0.12659 Eigenvalues --- 0.14395 0.15770 0.15958 0.16009 0.16026 Eigenvalues --- 0.16294 0.19439 0.20774 0.21996 0.22200 Eigenvalues --- 0.22696 0.23772 0.24637 0.30459 0.30872 Eigenvalues --- 0.31648 0.33644 0.33708 0.36020 0.36840 Eigenvalues --- 0.37237 0.37937 0.39333 0.40054 0.41031 Eigenvalues --- 0.41962 0.43418 0.48621 0.49927 0.53428 Eigenvalues --- 0.63147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.68036346D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23977 -0.07224 -0.31098 0.25728 -0.11383 Iteration 1 RMS(Cart)= 0.00299386 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80818 -0.00002 -0.00015 -0.00005 -0.00020 2.80799 R2 2.10047 0.00004 -0.00054 0.00026 -0.00028 2.10019 R3 3.44842 -0.00026 0.00017 -0.00074 -0.00057 3.44786 R4 2.08623 -0.00008 -0.00022 0.00002 -0.00020 2.08604 R5 2.65757 0.00011 -0.00018 0.00047 0.00030 2.65786 R6 2.65896 0.00003 0.00004 0.00004 0.00008 2.65903 R7 2.84865 -0.00003 -0.00015 0.00001 -0.00014 2.84852 R8 2.65683 -0.00012 -0.00026 0.00015 -0.00011 2.65672 R9 2.09923 -0.00004 -0.00006 -0.00005 -0.00011 2.09912 R10 2.68811 0.00025 0.00026 0.00042 0.00068 2.68878 R11 2.10667 -0.00010 -0.00011 -0.00019 -0.00030 2.10637 R12 2.05817 0.00000 -0.00005 0.00007 0.00002 2.05819 R13 2.63375 0.00005 -0.00006 0.00030 0.00025 2.63400 R14 2.63450 -0.00008 0.00027 -0.00053 -0.00026 2.63424 R15 2.05982 0.00001 -0.00002 0.00013 0.00011 2.05993 R16 2.64583 0.00006 -0.00020 0.00037 0.00017 2.64600 R17 2.05720 0.00002 0.00003 0.00007 0.00009 2.05729 R18 2.05833 0.00001 -0.00006 0.00009 0.00003 2.05836 R19 2.76266 -0.00006 0.00003 -0.00016 -0.00012 2.76254 R20 3.26550 0.00005 -0.00064 0.00054 -0.00010 3.26540 A1 1.93019 0.00006 0.00095 0.00025 0.00119 1.93138 A2 1.87178 -0.00002 -0.00096 0.00008 -0.00089 1.87088 A3 1.97941 0.00006 0.00027 0.00038 0.00067 1.98008 A4 1.92594 -0.00001 0.00040 0.00038 0.00077 1.92671 A5 1.83183 -0.00004 -0.00056 -0.00047 -0.00103 1.83079 A6 1.92539 -0.00005 -0.00004 -0.00062 -0.00064 1.92475 A7 2.11365 0.00011 0.00021 0.00000 0.00020 2.11385 A8 2.08334 -0.00009 -0.00022 0.00003 -0.00018 2.08317 A9 2.08618 -0.00003 0.00000 -0.00003 -0.00002 2.08616 A10 2.15887 -0.00008 -0.00012 -0.00023 -0.00036 2.15851 A11 2.08367 0.00001 -0.00001 -0.00002 -0.00003 2.08364 A12 2.04065 0.00007 0.00013 0.00025 0.00039 2.04104 A13 1.93321 0.00002 0.00028 0.00011 0.00039 1.93361 A14 2.03478 -0.00004 0.00056 0.00042 0.00098 2.03576 A15 1.93119 0.00003 -0.00016 0.00004 -0.00012 1.93107 A16 1.87337 -0.00002 -0.00085 -0.00082 -0.00166 1.87170 A17 1.89802 0.00000 -0.00010 0.00009 -0.00002 1.89800 A18 1.78435 0.00001 0.00021 0.00013 0.00034 1.78469 A19 2.08846 0.00001 0.00011 0.00001 0.00012 2.08858 A20 2.10429 -0.00002 0.00009 -0.00015 -0.00006 2.10423 A21 2.09041 0.00000 -0.00020 0.00013 -0.00006 2.09035 A22 2.10703 0.00004 0.00002 0.00010 0.00012 2.10715 A23 2.09010 -0.00002 -0.00008 0.00011 0.00003 2.09013 A24 2.08605 -0.00002 0.00006 -0.00021 -0.00015 2.08590 A25 2.09160 0.00001 0.00002 0.00003 0.00005 2.09164 A26 2.09653 -0.00004 0.00006 -0.00039 -0.00033 2.09621 A27 2.09505 0.00003 -0.00008 0.00036 0.00028 2.09533 A28 2.09360 -0.00002 -0.00011 0.00006 -0.00005 2.09355 A29 2.09544 -0.00001 -0.00007 -0.00012 -0.00018 2.09526 A30 2.09415 0.00003 0.00018 0.00006 0.00023 2.09438 A31 1.88320 -0.00009 -0.00009 -0.00048 -0.00057 1.88263 A32 1.64778 0.00006 0.00098 0.00043 0.00140 1.64917 A33 1.81940 0.00009 -0.00001 0.00048 0.00047 1.81987 A34 1.99069 -0.00001 0.00130 0.00048 0.00177 1.99246 D1 -1.43703 -0.00002 0.00104 0.00000 0.00103 -1.43599 D2 1.69861 -0.00001 0.00136 0.00002 0.00138 1.69999 D3 0.66381 0.00000 0.00145 0.00066 0.00211 0.66592 D4 -2.48374 0.00000 0.00177 0.00068 0.00246 -2.48129 D5 2.79388 -0.00004 0.00092 0.00018 0.00110 2.79497 D6 -0.35367 -0.00003 0.00124 0.00020 0.00144 -0.35223 D7 -2.96991 -0.00008 -0.00093 -0.00068 -0.00161 -2.97152 D8 -1.11090 0.00002 -0.00060 -0.00011 -0.00071 -1.11161 D9 -0.86638 -0.00002 -0.00017 -0.00011 -0.00028 -0.86665 D10 0.99264 0.00008 0.00016 0.00047 0.00063 0.99326 D11 1.14982 -0.00011 -0.00064 -0.00082 -0.00146 1.14837 D12 3.00884 -0.00001 -0.00031 -0.00025 -0.00055 3.00828 D13 -0.01013 0.00001 0.00141 0.00047 0.00188 -0.00825 D14 3.13041 0.00002 0.00102 0.00048 0.00150 3.13191 D15 3.13743 0.00000 0.00109 0.00044 0.00154 3.13896 D16 -0.00522 0.00002 0.00070 0.00046 0.00116 -0.00406 D17 0.00510 -0.00003 -0.00092 -0.00032 -0.00124 0.00385 D18 -3.12980 -0.00001 -0.00076 0.00030 -0.00047 -3.13027 D19 3.14083 -0.00002 -0.00061 -0.00030 -0.00090 3.13992 D20 0.00593 0.00000 -0.00045 0.00032 -0.00013 0.00580 D21 -2.18810 0.00004 -0.00582 -0.00156 -0.00738 -2.19548 D22 -0.03961 0.00000 -0.00630 -0.00225 -0.00855 -0.04816 D23 1.98883 0.00001 -0.00577 -0.00177 -0.00754 1.98129 D24 0.95452 0.00003 -0.00543 -0.00158 -0.00701 0.94751 D25 3.10300 -0.00001 -0.00591 -0.00226 -0.00817 3.09483 D26 -1.15173 0.00000 -0.00538 -0.00179 -0.00717 -1.15890 D27 0.00176 -0.00002 -0.00060 -0.00121 -0.00181 -0.00006 D28 -3.13705 -0.00001 -0.00028 -0.00076 -0.00104 -3.13809 D29 -3.14082 -0.00001 -0.00098 -0.00119 -0.00217 3.14020 D30 0.00357 0.00000 -0.00065 -0.00075 -0.00140 0.00217 D31 -0.64772 0.00006 0.00703 0.00295 0.00998 -0.63774 D32 1.53144 0.00004 0.00711 0.00273 0.00984 1.54128 D33 -2.75605 0.00003 0.00676 0.00258 0.00935 -2.74670 D34 -0.00310 -0.00001 0.00010 -0.00038 -0.00027 -0.00337 D35 3.13738 -0.00001 -0.00039 -0.00002 -0.00041 3.13697 D36 -3.13799 0.00001 0.00026 0.00025 0.00050 -3.13748 D37 0.00249 0.00001 -0.00023 0.00060 0.00037 0.00286 D38 0.00109 0.00002 0.00026 0.00116 0.00142 0.00251 D39 -3.13983 0.00003 0.00094 0.00036 0.00130 -3.13853 D40 3.13990 0.00000 -0.00006 0.00072 0.00065 3.14055 D41 -0.00102 0.00001 0.00061 -0.00008 0.00053 -0.00049 D42 -0.00043 0.00000 -0.00001 -0.00036 -0.00037 -0.00080 D43 -3.14091 0.00000 0.00048 -0.00072 -0.00023 -3.14114 D44 3.14049 -0.00001 -0.00068 0.00043 -0.00025 3.14024 D45 0.00001 0.00000 -0.00019 0.00008 -0.00011 -0.00010 D46 1.15031 0.00000 -0.00353 -0.00177 -0.00531 1.14500 D47 3.06548 -0.00007 -0.00333 -0.00207 -0.00541 3.06008 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.012609 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-1.196687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.207091 -4.500960 -1.259806 2 6 0 -9.404617 -3.251620 -1.203669 3 6 0 -10.025054 -1.992898 -1.109528 4 6 0 -11.519288 -1.798600 -1.068586 5 1 0 -7.517374 -4.305320 -1.309957 6 1 0 -10.509379 -4.819039 -0.238729 7 6 0 -8.000230 -3.331661 -1.238658 8 6 0 -9.230170 -0.835000 -1.046960 9 1 0 -11.846770 -1.091774 -1.860445 10 6 0 -7.839320 -0.923291 -1.077206 11 6 0 -7.222659 -2.176667 -1.173914 12 1 0 -9.704600 0.143435 -0.970595 13 1 0 -7.233588 -0.020187 -1.025262 14 1 0 -6.136057 -2.248657 -1.197321 15 16 0 -11.679598 -4.150829 -2.278643 16 8 0 -12.591851 -5.286266 -2.153560 17 8 0 -12.318488 -2.969347 -1.191525 18 1 0 -11.836523 -1.398546 -0.077756 19 1 0 -9.652110 -5.361370 -1.672414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485923 0.000000 3 C 2.519146 1.406480 0.000000 4 C 3.010178 2.569309 1.507370 0.000000 5 H 2.697289 2.164086 3.417006 4.728342 0.000000 6 H 1.111373 2.146721 2.996654 3.291144 3.219243 7 C 2.497587 1.407100 2.430817 3.842261 1.089150 8 C 3.799860 2.427971 1.405874 2.483758 3.878912 9 H 3.830387 3.325719 2.166691 1.110806 5.419741 10 C 4.294111 2.808427 2.433626 3.782645 3.405281 11 C 3.783722 2.432560 2.809152 4.314516 2.153260 12 H 4.680442 3.416242 2.164696 2.659735 4.968959 13 H 5.382755 3.897095 3.419206 4.640242 4.303946 14 H 4.652966 3.418985 3.898387 5.403545 2.480038 15 S 1.824527 2.672019 2.959901 2.650080 4.276252 16 O 2.665067 3.898787 4.304036 3.806754 5.236816 17 O 2.609309 2.927537 2.493996 1.422843 4.984932 18 H 3.698278 3.258179 2.167770 1.114641 5.350019 19 H 1.103882 2.175321 3.435482 4.067468 2.409089 6 7 8 9 10 6 H 0.000000 7 C 3.083501 0.000000 8 C 4.261711 2.789770 0.000000 9 H 4.279145 4.494395 2.752143 0.000000 10 C 4.796781 2.419133 1.393978 4.086748 0.000000 11 C 4.319633 1.393851 2.417910 4.799034 1.400205 12 H 5.080299 3.879823 1.090069 2.628016 2.151405 13 H 5.863311 3.405750 2.156555 4.809083 1.088671 14 H 5.162529 2.156328 3.405080 5.864329 2.161510 15 S 2.444825 3.910288 4.302495 3.092031 5.158313 16 O 2.867328 5.073510 5.686759 4.270225 6.540691 17 O 2.757183 4.333687 3.756866 2.048232 4.925684 18 H 3.672464 4.449917 2.837255 1.808921 4.147578 19 H 1.756270 2.652653 4.588818 4.804305 4.830841 11 12 13 14 15 11 C 0.000000 12 H 3.403564 0.000000 13 H 2.161625 2.477027 0.000000 14 H 1.089235 4.302094 2.490031 0.000000 15 S 4.998205 4.904315 6.196787 5.959729 0.000000 16 O 6.281523 6.262369 7.597079 7.198524 1.461871 17 O 5.157143 4.070704 5.880594 6.224298 1.727978 18 H 4.805703 2.778482 4.897412 5.871237 3.527547 19 H 4.036467 5.549611 5.898837 4.719886 2.437956 16 17 18 19 16 O 0.000000 17 O 2.523559 0.000000 18 H 4.471448 1.984990 0.000000 19 H 2.979802 3.614222 4.797767 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 -0.753938 -1.215144 0.476242 2 6 0 0.594207 -0.643573 0.223702 3 6 0 0.783916 0.744744 0.102156 4 6 0 -0.332197 1.752822 0.203318 5 1 0 1.555454 -2.582381 0.206541 6 1 0 -1.002299 -1.170504 1.558588 7 6 0 1.699532 -1.507019 0.111232 8 6 0 2.077227 1.246948 -0.125045 9 1 0 -0.351600 2.410630 -0.691558 10 6 0 3.167743 0.385048 -0.230298 11 6 0 2.977399 -0.997113 -0.112089 12 1 0 2.231686 2.322099 -0.216941 13 1 0 4.165287 0.785200 -0.403474 14 1 0 3.827766 -1.672897 -0.193490 15 16 0 -1.947090 -0.230361 -0.490965 16 8 0 -3.292906 -0.623507 -0.077103 17 8 0 -1.646268 1.234730 0.374438 18 1 0 -0.207789 2.387001 1.111483 19 1 0 -0.835013 -2.283441 0.210303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3889292 0.6907382 0.5589882 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 339.8508794131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000049 0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722247048711E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9979 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 -0.000011994 0.000127989 -0.000173368 2 6 -0.000004000 0.000003902 0.000035058 3 6 -0.000005454 0.000040388 -0.000039655 4 6 0.000096982 0.000064860 0.000054746 5 1 -0.000008208 0.000008931 0.000006379 6 1 -0.000031214 -0.000018416 0.000079148 7 6 0.000026696 0.000067820 0.000014323 8 6 -0.000086511 -0.000091412 0.000054159 9 1 -0.000008008 -0.000013090 -0.000011284 10 6 0.000078380 -0.000050786 -0.000062547 11 6 -0.000043296 -0.000012793 0.000002576 12 1 -0.000010542 -0.000014144 -0.000010454 13 1 0.000005147 -0.000005897 0.000013300 14 1 -0.000012483 0.000002955 0.000003458 15 16 -0.000010130 0.000033981 0.000164676 16 8 0.000040856 -0.000040507 -0.000032416 17 8 -0.000010093 -0.000059885 -0.000072377 18 1 0.000013490 -0.000026332 -0.000023565 19 1 -0.000019618 -0.000017565 -0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173368 RMS 0.000052884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103484 RMS 0.000028230 Search for a local minimum. Step number 22 out of a maximum of 111 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 18 19 20 21 22 DE= -1.43D-06 DEPred=-1.20D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 3.9077D+00 8.2727D-02 Trust test= 1.19D+00 RLast= 2.76D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00079 0.00366 0.01011 0.01628 0.01766 Eigenvalues --- 0.01775 0.01992 0.02207 0.02223 0.02403 Eigenvalues --- 0.02716 0.04606 0.05510 0.06315 0.07351 Eigenvalues --- 0.07750 0.10972 0.11506 0.12244 0.12677 Eigenvalues --- 0.14245 0.15762 0.15983 0.16007 0.16057 Eigenvalues --- 0.16393 0.19959 0.21376 0.21994 0.22203 Eigenvalues --- 0.22788 0.23888 0.24460 0.28789 0.30927 Eigenvalues --- 0.32176 0.33650 0.33713 0.34644 0.36925 Eigenvalues --- 0.37237 0.38594 0.39306 0.40021 0.41127 Eigenvalues --- 0.42222 0.43306 0.48969 0.50099 0.53476 Eigenvalues --- 0.62988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.58017716D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13704 -0.04199 -0.10858 0.00407 0.00946 Iteration 1 RMS(Cart)= 0.00118614 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80799 -0.00005 -0.00006 -0.00015 -0.00022 2.80777 R2 2.10019 0.00009 -0.00012 0.00020 0.00008 2.10027 R3 3.44786 -0.00010 -0.00019 -0.00012 -0.00031 3.44755 R4 2.08604 0.00000 -0.00009 0.00001 -0.00008 2.08595 R5 2.65786 -0.00006 0.00001 -0.00015 -0.00013 2.65773 R6 2.65903 -0.00001 -0.00001 -0.00002 -0.00003 2.65901 R7 2.84852 -0.00006 -0.00002 -0.00017 -0.00018 2.84833 R8 2.65672 -0.00010 0.00002 -0.00031 -0.00029 2.65642 R9 2.09912 0.00000 -0.00003 0.00002 -0.00001 2.09911 R10 2.68878 0.00005 0.00016 0.00014 0.00030 2.68909 R11 2.10637 -0.00003 -0.00009 -0.00007 -0.00016 2.10620 R12 2.05819 -0.00001 0.00000 -0.00004 -0.00004 2.05815 R13 2.63400 -0.00008 0.00009 -0.00017 -0.00008 2.63392 R14 2.63424 0.00006 -0.00004 0.00030 0.00026 2.63450 R15 2.05993 -0.00001 -0.00001 -0.00003 -0.00004 2.05989 R16 2.64600 -0.00007 0.00000 -0.00015 -0.00015 2.64586 R17 2.05729 0.00000 0.00002 -0.00001 0.00001 2.05730 R18 2.05836 -0.00001 0.00000 -0.00004 -0.00004 2.05831 R19 2.76254 0.00000 0.00002 0.00003 0.00004 2.76258 R20 3.26540 -0.00007 -0.00021 -0.00041 -0.00063 3.26478 A1 1.93138 0.00000 0.00031 -0.00005 0.00025 1.93163 A2 1.87088 0.00005 -0.00035 0.00019 -0.00015 1.87073 A3 1.98008 -0.00001 0.00020 0.00012 0.00031 1.98039 A4 1.92671 -0.00003 0.00021 -0.00015 0.00007 1.92678 A5 1.83079 0.00000 -0.00036 -0.00010 -0.00046 1.83033 A6 1.92475 -0.00002 0.00001 -0.00002 -0.00001 1.92474 A7 2.11385 -0.00001 0.00008 -0.00018 -0.00008 2.11377 A8 2.08317 0.00000 -0.00008 0.00010 0.00001 2.08318 A9 2.08616 0.00001 -0.00001 0.00008 0.00007 2.08623 A10 2.15851 0.00000 -0.00015 0.00005 -0.00007 2.15844 A11 2.08364 -0.00002 0.00001 -0.00006 -0.00006 2.08357 A12 2.04104 0.00001 0.00014 0.00001 0.00013 2.04117 A13 1.93361 0.00001 0.00012 0.00006 0.00017 1.93378 A14 2.03576 0.00000 0.00012 0.00022 0.00037 2.03613 A15 1.93107 0.00000 0.00002 -0.00007 -0.00006 1.93101 A16 1.87170 -0.00001 -0.00032 -0.00032 -0.00065 1.87105 A17 1.89800 0.00001 -0.00003 0.00015 0.00012 1.89813 A18 1.78469 -0.00001 0.00008 -0.00005 0.00002 1.78470 A19 2.08858 -0.00001 0.00005 -0.00002 0.00002 2.08860 A20 2.10423 0.00001 0.00000 0.00004 0.00004 2.10427 A21 2.09035 0.00000 -0.00005 -0.00001 -0.00006 2.09029 A22 2.10715 0.00001 0.00001 0.00003 0.00005 2.10719 A23 2.09013 -0.00002 0.00003 -0.00013 -0.00010 2.09003 A24 2.08590 0.00001 -0.00005 0.00010 0.00005 2.08595 A25 2.09164 -0.00001 0.00001 -0.00002 -0.00001 2.09163 A26 2.09621 0.00001 -0.00005 0.00008 0.00003 2.09624 A27 2.09533 0.00000 0.00004 -0.00006 -0.00002 2.09531 A28 2.09355 -0.00001 -0.00002 -0.00007 -0.00008 2.09346 A29 2.09526 0.00001 -0.00006 0.00004 -0.00002 2.09524 A30 2.09438 0.00000 0.00007 0.00003 0.00010 2.09448 A31 1.88263 -0.00002 -0.00010 -0.00020 -0.00031 1.88232 A32 1.64917 -0.00001 0.00028 0.00023 0.00053 1.64970 A33 1.81987 0.00005 0.00017 0.00041 0.00058 1.82045 A34 1.99246 -0.00001 0.00027 0.00032 0.00062 1.99308 D1 -1.43599 -0.00001 0.00036 0.00005 0.00041 -1.43558 D2 1.69999 0.00000 0.00036 0.00030 0.00066 1.70065 D3 0.66592 -0.00001 0.00057 -0.00004 0.00054 0.66646 D4 -2.48129 0.00000 0.00058 0.00021 0.00080 -2.48049 D5 2.79497 -0.00001 0.00047 0.00015 0.00062 2.79559 D6 -0.35223 0.00000 0.00048 0.00039 0.00088 -0.35136 D7 -2.97152 -0.00004 -0.00057 -0.00042 -0.00099 -2.97252 D8 -1.11161 0.00001 -0.00031 0.00007 -0.00024 -1.11185 D9 -0.86665 -0.00003 -0.00029 -0.00045 -0.00074 -0.86740 D10 0.99326 0.00002 -0.00003 0.00004 0.00001 0.99327 D11 1.14837 -0.00005 -0.00060 -0.00068 -0.00127 1.14710 D12 3.00828 0.00000 -0.00033 -0.00019 -0.00052 3.00777 D13 -0.00825 0.00001 0.00023 0.00068 0.00091 -0.00734 D14 3.13191 0.00001 0.00020 0.00024 0.00044 3.13235 D15 3.13896 0.00001 0.00022 0.00043 0.00066 3.13962 D16 -0.00406 0.00000 0.00019 -0.00001 0.00018 -0.00388 D17 0.00385 -0.00001 -0.00014 -0.00044 -0.00058 0.00327 D18 -3.13027 -0.00001 -0.00023 -0.00047 -0.00070 -3.13097 D19 3.13992 0.00000 -0.00013 -0.00020 -0.00033 3.13960 D20 0.00580 -0.00001 -0.00022 -0.00023 -0.00045 0.00535 D21 -2.19548 0.00001 -0.00143 -0.00136 -0.00280 -2.19828 D22 -0.04816 0.00001 -0.00167 -0.00158 -0.00325 -0.05142 D23 1.98129 -0.00001 -0.00148 -0.00155 -0.00303 1.97827 D24 0.94751 0.00001 -0.00140 -0.00093 -0.00234 0.94518 D25 3.09483 0.00001 -0.00165 -0.00115 -0.00279 3.09204 D26 -1.15890 0.00000 -0.00145 -0.00112 -0.00256 -1.16147 D27 -0.00006 0.00001 -0.00007 0.00037 0.00031 0.00025 D28 -3.13809 0.00000 -0.00003 0.00006 0.00003 -3.13806 D29 3.14020 0.00001 -0.00009 -0.00004 -0.00014 3.14006 D30 0.00217 -0.00001 -0.00005 -0.00036 -0.00041 0.00176 D31 -0.63774 0.00000 0.00198 0.00168 0.00365 -0.63409 D32 1.54128 0.00000 0.00195 0.00165 0.00361 1.54489 D33 -2.74670 0.00001 0.00183 0.00168 0.00350 -2.74320 D34 -0.00337 0.00000 0.00012 0.00012 0.00023 -0.00314 D35 3.13697 0.00000 0.00013 0.00000 0.00014 3.13711 D36 -3.13748 0.00000 0.00002 0.00008 0.00011 -3.13738 D37 0.00286 0.00000 0.00004 -0.00003 0.00001 0.00286 D38 0.00251 -0.00002 -0.00004 -0.00049 -0.00053 0.00198 D39 -3.13853 0.00000 -0.00010 0.00008 -0.00002 -3.13855 D40 3.14055 0.00000 -0.00007 -0.00018 -0.00025 3.14030 D41 -0.00049 0.00001 -0.00014 0.00039 0.00025 -0.00024 D42 -0.00080 0.00001 0.00001 0.00024 0.00026 -0.00054 D43 -3.14114 0.00001 0.00000 0.00036 0.00036 -3.14078 D44 3.14024 -0.00001 0.00008 -0.00033 -0.00025 3.13999 D45 -0.00010 -0.00001 0.00007 -0.00021 -0.00015 -0.00025 D46 1.14500 -0.00003 -0.00093 -0.00111 -0.00203 1.14297 D47 3.06008 -0.00004 -0.00092 -0.00118 -0.00209 3.05798 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004671 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-2.471222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.207248 -4.500647 -1.259361 2 6 0 -9.404710 -3.251484 -1.203231 3 6 0 -10.025101 -1.992786 -1.109479 4 6 0 -11.519236 -1.798628 -1.067844 5 1 0 -7.517550 -4.305364 -1.308834 6 1 0 -10.510343 -4.818517 -0.238413 7 6 0 -8.000343 -3.331653 -1.238142 8 6 0 -9.230222 -0.835045 -1.047442 9 1 0 -11.847056 -1.090091 -1.858029 10 6 0 -7.839247 -0.923358 -1.078196 11 6 0 -7.222662 -2.176735 -1.174246 12 1 0 -9.704667 0.143381 -0.971351 13 1 0 -7.233461 -0.020259 -1.026677 14 1 0 -6.136095 -2.248874 -1.197717 15 16 0 -11.678752 -4.150569 -2.279370 16 8 0 -12.590510 -5.286551 -2.155346 17 8 0 -12.318963 -2.968892 -1.193767 18 1 0 -11.836241 -1.401018 -0.076054 19 1 0 -9.652357 -5.361507 -1.671036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485809 0.000000 3 C 2.518930 1.406412 0.000000 4 C 3.009800 2.569112 1.507272 0.000000 5 H 2.697231 2.164067 3.416954 4.728138 0.000000 6 H 1.111415 2.146833 2.996493 3.290220 3.219618 7 C 2.497484 1.407086 2.430795 3.842105 1.089128 8 C 3.799491 2.427734 1.405719 2.483645 3.878748 9 H 3.831354 3.326475 2.166727 1.110803 5.420722 10 C 4.293862 2.808288 2.433642 3.782661 3.405092 11 C 3.783591 2.432541 2.809216 4.314491 2.153168 12 H 4.680014 3.415969 2.164478 2.659581 4.968773 13 H 5.382511 3.896961 3.419206 4.640275 4.303771 14 H 4.652802 3.418932 3.898427 5.403498 2.479903 15 S 1.824362 2.671647 2.959600 2.650446 4.275687 16 O 2.664652 3.898377 4.303957 3.807347 5.235860 17 O 2.609582 2.927938 2.494332 1.423003 4.985275 18 H 3.696151 3.256853 2.167575 1.114555 5.348464 19 H 1.103838 2.175401 3.435486 4.067331 2.409155 6 7 8 9 10 6 H 0.000000 7 C 3.083881 0.000000 8 C 4.261607 2.789628 0.000000 9 H 4.279149 4.495116 2.751349 0.000000 10 C 4.797109 2.418971 1.394115 4.086377 0.000000 11 C 4.320143 1.393809 2.417955 4.799310 1.400128 12 H 5.080033 3.879659 1.090048 2.626306 2.151543 13 H 5.863667 3.405606 2.156701 4.808424 1.088677 14 H 5.163078 2.156262 3.405160 5.864629 2.161482 15 S 2.444757 3.909664 4.301819 3.093927 5.157472 16 O 2.867191 5.072723 5.686378 4.272165 6.540046 17 O 2.757702 4.334056 3.756999 2.047885 4.925995 18 H 3.669286 4.448810 2.838178 1.808930 4.148302 19 H 1.755957 2.652707 4.588674 4.805899 4.830734 11 12 13 14 15 11 C 0.000000 12 H 3.403594 0.000000 13 H 2.161547 2.477235 0.000000 14 H 1.089212 4.302189 2.490019 0.000000 15 S 4.997405 4.903665 6.195911 5.958814 0.000000 16 O 6.280708 6.262115 7.596426 7.197500 1.461895 17 O 5.157536 4.070658 5.880874 6.224653 1.727647 18 H 4.805504 2.780348 4.898547 5.871001 3.526958 19 H 4.036457 5.549422 5.898744 4.719810 2.437769 16 17 18 19 16 O 0.000000 17 O 2.523869 0.000000 18 H 4.470988 1.985077 0.000000 19 H 2.978744 3.614302 4.795705 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 -0.753965 -1.214629 0.477079 2 6 0 0.594138 -0.643314 0.224401 3 6 0 0.783886 0.744903 0.102566 4 6 0 -0.332015 1.752973 0.204691 5 1 0 1.555191 -2.582201 0.207630 6 1 0 -1.002723 -1.169455 1.559355 7 6 0 1.699310 -1.506914 0.111784 8 6 0 2.077019 1.246840 -0.125283 9 1 0 -0.350576 2.412663 -0.688813 10 6 0 3.167460 0.384715 -0.231283 11 6 0 2.977082 -0.997315 -0.112517 12 1 0 2.231478 2.321951 -0.217375 13 1 0 4.164975 0.784720 -0.405001 14 1 0 3.827267 -1.673264 -0.194140 15 16 0 -1.946601 -0.230437 -0.491054 16 8 0 -3.292449 -0.624384 -0.077971 17 8 0 -1.646773 1.235265 0.372997 18 1 0 -0.208392 2.385068 1.114309 19 1 0 -0.835320 -2.283091 0.212070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3884195 0.6908613 0.5590721 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 339.8567678641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000018 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722249645703E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9979 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 -0.000029487 0.000074779 -0.000079865 2 6 0.000087838 -0.000069893 0.000030346 3 6 -0.000060771 -0.000003572 -0.000026639 4 6 0.000011066 0.000004895 0.000011971 5 1 -0.000007401 -0.000008428 0.000002828 6 1 -0.000027096 0.000002724 0.000074568 7 6 -0.000000093 0.000014568 -0.000007550 8 6 0.000068946 0.000013335 0.000022663 9 1 -0.000002596 -0.000000660 -0.000013591 10 6 -0.000027065 0.000010601 -0.000010587 11 6 -0.000018078 0.000001540 0.000009439 12 1 0.000003685 0.000009096 -0.000005772 13 1 -0.000009477 -0.000002412 0.000000391 14 1 0.000003396 0.000007399 -0.000000023 15 16 -0.000027467 -0.000023463 0.000015621 16 8 0.000022925 -0.000007712 -0.000011822 17 8 -0.000000626 0.000009848 0.000004399 18 1 0.000000919 -0.000006994 0.000009796 19 1 0.000011382 -0.000025651 -0.000026172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087838 RMS 0.000029345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075108 RMS 0.000015329 Search for a local minimum. Step number 23 out of a maximum of 111 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 19 20 21 22 23 DE= -2.60D-07 DEPred=-2.47D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.04D-02 DXMaxT set to 2.32D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00076 0.00363 0.01017 0.01638 0.01772 Eigenvalues --- 0.01777 0.01986 0.02203 0.02216 0.02403 Eigenvalues --- 0.02705 0.04214 0.05507 0.06230 0.06761 Eigenvalues --- 0.07712 0.11127 0.11442 0.12263 0.12681 Eigenvalues --- 0.14044 0.15803 0.16002 0.16026 0.16160 Eigenvalues --- 0.16517 0.19906 0.20895 0.21994 0.22215 Eigenvalues --- 0.22582 0.24145 0.24951 0.27287 0.30908 Eigenvalues --- 0.33620 0.33705 0.33944 0.35416 0.37056 Eigenvalues --- 0.37246 0.38388 0.39445 0.40023 0.41462 Eigenvalues --- 0.43419 0.44553 0.49212 0.50788 0.53644 Eigenvalues --- 0.62907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.71975115D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04528 0.03049 -0.08673 -0.00965 0.02061 Iteration 1 RMS(Cart)= 0.00031730 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80777 0.00000 -0.00001 -0.00006 -0.00008 2.80770 R2 2.10027 0.00008 0.00013 0.00011 0.00024 2.10051 R3 3.44755 -0.00001 -0.00023 0.00009 -0.00014 3.44740 R4 2.08595 0.00004 -0.00002 0.00006 0.00004 2.08599 R5 2.65773 0.00003 0.00002 0.00006 0.00008 2.65782 R6 2.65901 -0.00001 0.00000 -0.00004 -0.00004 2.65897 R7 2.84833 0.00000 0.00000 -0.00003 -0.00003 2.84831 R8 2.65642 0.00004 -0.00002 0.00011 0.00009 2.65651 R9 2.09911 0.00001 -0.00001 0.00003 0.00002 2.09913 R10 2.68909 0.00000 0.00006 0.00004 0.00010 2.68918 R11 2.10620 0.00001 -0.00004 0.00001 -0.00003 2.10617 R12 2.05815 0.00000 0.00000 0.00001 0.00001 2.05816 R13 2.63392 0.00001 0.00001 0.00001 0.00002 2.63394 R14 2.63450 -0.00005 -0.00003 -0.00007 -0.00010 2.63439 R15 2.05989 0.00001 0.00000 0.00002 0.00003 2.05992 R16 2.64586 0.00000 0.00002 -0.00002 -0.00001 2.64585 R17 2.05730 -0.00001 0.00000 -0.00002 -0.00001 2.05729 R18 2.05831 0.00000 0.00000 0.00001 0.00001 2.05832 R19 2.76258 -0.00001 0.00000 -0.00002 -0.00003 2.76256 R20 3.26478 0.00001 0.00002 -0.00005 -0.00003 3.26475 A1 1.93163 -0.00002 -0.00009 -0.00004 -0.00014 1.93149 A2 1.87073 0.00005 0.00016 -0.00001 0.00015 1.87088 A3 1.98039 -0.00001 0.00007 0.00007 0.00013 1.98052 A4 1.92678 -0.00002 -0.00007 -0.00007 -0.00013 1.92664 A5 1.83033 0.00002 -0.00008 0.00013 0.00005 1.83038 A6 1.92474 -0.00002 0.00000 -0.00008 -0.00008 1.92466 A7 2.11377 -0.00004 0.00003 -0.00026 -0.00022 2.11355 A8 2.08318 0.00004 -0.00003 0.00024 0.00020 2.08338 A9 2.08623 0.00000 0.00000 0.00003 0.00002 2.08625 A10 2.15844 0.00001 -0.00004 0.00002 -0.00001 2.15843 A11 2.08357 -0.00001 -0.00001 -0.00004 -0.00006 2.08352 A12 2.04117 0.00001 0.00005 0.00003 0.00006 2.04124 A13 1.93378 0.00000 -0.00002 0.00004 0.00001 1.93379 A14 2.03613 0.00001 -0.00003 0.00013 0.00012 2.03625 A15 1.93101 -0.00001 0.00005 -0.00006 -0.00002 1.93099 A16 1.87105 0.00000 -0.00002 -0.00017 -0.00019 1.87086 A17 1.89813 0.00001 0.00004 0.00009 0.00013 1.89826 A18 1.78470 -0.00001 -0.00001 -0.00003 -0.00004 1.78466 A19 2.08860 -0.00001 -0.00001 -0.00004 -0.00005 2.08855 A20 2.10427 -0.00001 0.00000 -0.00003 -0.00003 2.10424 A21 2.09029 0.00001 0.00001 0.00007 0.00008 2.09037 A22 2.10719 0.00000 0.00002 0.00000 0.00003 2.10722 A23 2.09003 0.00001 -0.00001 0.00004 0.00003 2.09006 A24 2.08595 -0.00001 -0.00002 -0.00004 -0.00005 2.08590 A25 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A26 2.09624 -0.00001 -0.00003 -0.00003 -0.00005 2.09619 A27 2.09531 0.00001 0.00003 0.00002 0.00005 2.09536 A28 2.09346 0.00001 -0.00001 0.00004 0.00003 2.09349 A29 2.09524 0.00000 0.00000 0.00002 0.00002 2.09526 A30 2.09448 -0.00001 0.00001 -0.00006 -0.00005 2.09443 A31 1.88232 -0.00001 -0.00010 -0.00006 -0.00017 1.88215 A32 1.64970 -0.00002 0.00005 -0.00009 -0.00004 1.64966 A33 1.82045 0.00002 0.00016 0.00017 0.00033 1.82078 A34 1.99308 0.00001 -0.00009 0.00011 0.00004 1.99312 D1 -1.43558 0.00000 -0.00016 0.00046 0.00030 -1.43528 D2 1.70065 0.00000 -0.00025 0.00063 0.00038 1.70103 D3 0.66646 0.00000 -0.00020 0.00035 0.00015 0.66661 D4 -2.48049 0.00000 -0.00028 0.00051 0.00023 -2.48026 D5 2.79559 -0.00001 -0.00004 0.00029 0.00025 2.79584 D6 -0.35136 0.00000 -0.00013 0.00045 0.00033 -0.35103 D7 -2.97252 -0.00001 0.00006 -0.00060 -0.00054 -2.97306 D8 -1.11185 0.00000 0.00023 -0.00046 -0.00023 -1.11208 D9 -0.86740 -0.00002 0.00001 -0.00070 -0.00069 -0.86809 D10 0.99327 0.00000 0.00018 -0.00056 -0.00038 0.99289 D11 1.14710 -0.00002 -0.00013 -0.00063 -0.00076 1.14634 D12 3.00777 0.00000 0.00004 -0.00049 -0.00045 3.00732 D13 -0.00734 0.00001 -0.00018 0.00048 0.00030 -0.00704 D14 3.13235 0.00000 -0.00009 0.00018 0.00008 3.13244 D15 3.13962 0.00001 -0.00010 0.00032 0.00022 3.13984 D16 -0.00388 0.00000 -0.00001 0.00001 0.00001 -0.00387 D17 0.00327 -0.00001 0.00002 -0.00021 -0.00019 0.00309 D18 -3.13097 0.00000 0.00007 -0.00015 -0.00008 -3.13106 D19 3.13960 0.00000 -0.00006 -0.00005 -0.00011 3.13948 D20 0.00535 0.00000 -0.00002 0.00001 -0.00001 0.00534 D21 -2.19828 0.00000 0.00066 -0.00119 -0.00053 -2.19881 D22 -0.05142 0.00000 0.00060 -0.00129 -0.00069 -0.05211 D23 1.97827 -0.00001 0.00060 -0.00129 -0.00069 1.97758 D24 0.94518 0.00001 0.00057 -0.00089 -0.00032 0.94486 D25 3.09204 0.00001 0.00051 -0.00099 -0.00048 3.09156 D26 -1.16147 0.00000 0.00051 -0.00099 -0.00047 -1.16194 D27 0.00025 0.00000 0.00002 0.00003 0.00005 0.00030 D28 -3.13806 0.00000 -0.00003 -0.00008 -0.00011 -3.13817 D29 3.14006 0.00000 0.00011 -0.00025 -0.00015 3.13992 D30 0.00176 -0.00001 0.00005 -0.00037 -0.00031 0.00144 D31 -0.63409 -0.00001 -0.00046 0.00111 0.00064 -0.63344 D32 1.54489 0.00000 -0.00052 0.00111 0.00059 1.54548 D33 -2.74320 0.00000 -0.00050 0.00114 0.00064 -2.74256 D34 -0.00314 0.00000 0.00003 -0.00007 -0.00005 -0.00318 D35 3.13711 0.00000 0.00004 -0.00004 0.00000 3.13710 D36 -3.13738 0.00000 0.00007 -0.00001 0.00006 -3.13732 D37 0.00286 0.00000 0.00008 0.00002 0.00010 0.00297 D38 0.00198 0.00000 -0.00002 -0.00009 -0.00011 0.00187 D39 -3.13855 0.00000 0.00001 0.00000 0.00001 -3.13854 D40 3.14030 0.00000 0.00004 0.00002 0.00006 3.14035 D41 -0.00024 0.00000 0.00006 0.00012 0.00018 -0.00006 D42 -0.00054 0.00000 -0.00001 0.00011 0.00011 -0.00043 D43 -3.14078 0.00000 -0.00002 0.00008 0.00006 -3.14072 D44 3.13999 0.00000 -0.00003 0.00002 -0.00002 3.13998 D45 -0.00025 0.00000 -0.00004 -0.00002 -0.00006 -0.00031 D46 1.14297 -0.00001 0.00007 -0.00041 -0.00033 1.14263 D47 3.05798 -0.00002 0.00001 -0.00048 -0.00047 3.05752 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-6.170748D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4858 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1114 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.8244 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4071 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5073 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4057 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1108 -DE/DX = 0.0 ! ! R10 R(4,17) 1.423 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1146 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0891 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3938 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3941 -DE/DX = 0.0 ! ! R15 R(8,12) 1.09 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4001 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4619 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6741 -DE/DX = 0.0 ! ! A2 A(2,1,15) 107.185 -DE/DX = 0.0 ! ! A3 A(2,1,19) 113.4678 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.3963 -DE/DX = 0.0 ! ! A5 A(6,1,19) 104.8703 -DE/DX = 0.0 ! ! A6 A(15,1,19) 110.2794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1101 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.3572 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.532 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.6692 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.38 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.9507 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.7974 -DE/DX = 0.0 ! ! A14 A(3,4,17) 116.6617 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.6389 -DE/DX = 0.0 ! ! A16 A(9,4,17) 107.2033 -DE/DX = 0.0 ! ! A17 A(9,4,18) 108.7547 -DE/DX = 0.0 ! ! A18 A(17,4,18) 102.256 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6681 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.5658 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.7648 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.7332 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.7502 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5163 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.8418 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1056 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0526 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9466 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0484 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0049 -DE/DX = 0.0 ! ! A31 A(1,15,16) 107.849 -DE/DX = 0.0 ! ! A32 A(1,15,17) 94.5207 -DE/DX = 0.0 ! ! A33 A(16,15,17) 104.3041 -DE/DX = 0.0 ! ! A34 A(4,17,15) 114.1951 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -82.2528 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 97.4403 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 38.1853 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -142.1216 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 160.1756 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -20.1312 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -170.3127 -DE/DX = 0.0 ! ! D8 D(2,1,15,17) -63.7041 -DE/DX = 0.0 ! ! D9 D(6,1,15,16) -49.6981 -DE/DX = 0.0 ! ! D10 D(6,1,15,17) 56.9104 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) 65.7238 -DE/DX = 0.0 ! ! D12 D(19,1,15,17) 172.3324 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.4203 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 179.4705 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 179.8871 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) -0.2221 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) 0.1876 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) -179.3916 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) 179.8856 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) 0.3064 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -125.9519 -DE/DX = 0.0 ! ! D22 D(2,3,4,17) -2.9459 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 113.3462 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 54.1548 -DE/DX = 0.0 ! ! D25 D(8,3,4,17) 177.1608 -DE/DX = 0.0 ! ! D26 D(8,3,4,18) -66.5471 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 0.0144 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) -179.7975 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) 179.9125 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) 0.1006 -DE/DX = 0.0 ! ! D31 D(3,4,17,15) -36.3306 -DE/DX = 0.0 ! ! D32 D(9,4,17,15) 88.5157 -DE/DX = 0.0 ! ! D33 D(18,4,17,15) -157.1737 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.1797 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.7429 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.7585 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.1641 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1134 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.8258 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.9257 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.0135 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.0309 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.9535 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.9083 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0143 -DE/DX = 0.0 ! ! D46 D(1,15,17,4) 65.4873 -DE/DX = 0.0 ! ! D47 D(16,15,17,4) 175.2096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -10.207248 -4.500647 -1.259361 2 6 0 -9.404710 -3.251484 -1.203231 3 6 0 -10.025101 -1.992786 -1.109479 4 6 0 -11.519236 -1.798628 -1.067844 5 1 0 -7.517550 -4.305364 -1.308834 6 1 0 -10.510343 -4.818517 -0.238413 7 6 0 -8.000343 -3.331653 -1.238142 8 6 0 -9.230222 -0.835045 -1.047442 9 1 0 -11.847056 -1.090091 -1.858029 10 6 0 -7.839247 -0.923358 -1.078196 11 6 0 -7.222662 -2.176735 -1.174246 12 1 0 -9.704667 0.143381 -0.971351 13 1 0 -7.233461 -0.020259 -1.026677 14 1 0 -6.136095 -2.248874 -1.197717 15 16 0 -11.678752 -4.150569 -2.279370 16 8 0 -12.590510 -5.286551 -2.155346 17 8 0 -12.318963 -2.968892 -1.193767 18 1 0 -11.836241 -1.401018 -0.076054 19 1 0 -9.652357 -5.361507 -1.671036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485809 0.000000 3 C 2.518930 1.406412 0.000000 4 C 3.009800 2.569112 1.507272 0.000000 5 H 2.697231 2.164067 3.416954 4.728138 0.000000 6 H 1.111415 2.146833 2.996493 3.290220 3.219618 7 C 2.497484 1.407086 2.430795 3.842105 1.089128 8 C 3.799491 2.427734 1.405719 2.483645 3.878748 9 H 3.831354 3.326475 2.166727 1.110803 5.420722 10 C 4.293862 2.808288 2.433642 3.782661 3.405092 11 C 3.783591 2.432541 2.809216 4.314491 2.153168 12 H 4.680014 3.415969 2.164478 2.659581 4.968773 13 H 5.382511 3.896961 3.419206 4.640275 4.303771 14 H 4.652802 3.418932 3.898427 5.403498 2.479903 15 S 1.824362 2.671647 2.959600 2.650446 4.275687 16 O 2.664652 3.898377 4.303957 3.807347 5.235860 17 O 2.609582 2.927938 2.494332 1.423003 4.985275 18 H 3.696151 3.256853 2.167575 1.114555 5.348464 19 H 1.103838 2.175401 3.435486 4.067331 2.409155 6 7 8 9 10 6 H 0.000000 7 C 3.083881 0.000000 8 C 4.261607 2.789628 0.000000 9 H 4.279149 4.495116 2.751349 0.000000 10 C 4.797109 2.418971 1.394115 4.086377 0.000000 11 C 4.320143 1.393809 2.417955 4.799310 1.400128 12 H 5.080033 3.879659 1.090048 2.626306 2.151543 13 H 5.863667 3.405606 2.156701 4.808424 1.088677 14 H 5.163078 2.156262 3.405160 5.864629 2.161482 15 S 2.444757 3.909664 4.301819 3.093927 5.157472 16 O 2.867191 5.072723 5.686378 4.272165 6.540046 17 O 2.757702 4.334056 3.756999 2.047885 4.925995 18 H 3.669286 4.448810 2.838178 1.808930 4.148302 19 H 1.755957 2.652707 4.588674 4.805899 4.830734 11 12 13 14 15 11 C 0.000000 12 H 3.403594 0.000000 13 H 2.161547 2.477235 0.000000 14 H 1.089212 4.302189 2.490019 0.000000 15 S 4.997405 4.903665 6.195911 5.958814 0.000000 16 O 6.280708 6.262115 7.596426 7.197500 1.461895 17 O 5.157536 4.070658 5.880874 6.224653 1.727647 18 H 4.805504 2.780348 4.898547 5.871001 3.526958 19 H 4.036457 5.549422 5.898744 4.719810 2.437769 16 17 18 19 16 O 0.000000 17 O 2.523869 0.000000 18 H 4.470988 1.985077 0.000000 19 H 2.978744 3.614302 4.795705 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 -0.753965 -1.214629 0.477079 2 6 0 0.594138 -0.643314 0.224401 3 6 0 0.783886 0.744903 0.102566 4 6 0 -0.332015 1.752973 0.204691 5 1 0 1.555191 -2.582201 0.207630 6 1 0 -1.002723 -1.169455 1.559355 7 6 0 1.699310 -1.506914 0.111784 8 6 0 2.077019 1.246840 -0.125283 9 1 0 -0.350576 2.412663 -0.688813 10 6 0 3.167460 0.384715 -0.231283 11 6 0 2.977082 -0.997315 -0.112517 12 1 0 2.231478 2.321951 -0.217375 13 1 0 4.164975 0.784720 -0.405001 14 1 0 3.827267 -1.673264 -0.194140 15 16 0 -1.946601 -0.230437 -0.491054 16 8 0 -3.292449 -0.624384 -0.077971 17 8 0 -1.646773 1.235265 0.372997 18 1 0 -0.208392 2.385068 1.114309 19 1 0 -0.835320 -2.283091 0.212070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3884195 0.6908613 0.5590721 ********************************************************************** 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 -- -1.15815 -1.11714 -1.07496 -1.00854 -0.98330 Alpha occ. eigenvalues -- -0.91749 -0.86294 -0.81071 -0.78984 -0.71369 Alpha occ. eigenvalues -- -0.65206 -0.61730 -0.59700 -0.59171 -0.57863 Alpha occ. eigenvalues -- -0.54985 -0.53404 -0.53182 -0.51784 -0.49451 Alpha occ. eigenvalues -- -0.48501 -0.46928 -0.45592 -0.45179 -0.41022 Alpha occ. eigenvalues -- -0.39640 -0.36940 -0.35575 -0.32472 Alpha virt. eigenvalues -- -0.00608 -0.00497 0.00577 0.02883 0.04389 Alpha virt. eigenvalues -- 0.08119 0.10947 0.11664 0.13190 0.15286 Alpha virt. eigenvalues -- 0.16329 0.16591 0.16985 0.17546 0.18381 Alpha virt. eigenvalues -- 0.18518 0.19233 0.19717 0.19863 0.20087 Alpha virt. eigenvalues -- 0.20305 0.21103 0.21333 0.21468 0.21836 Alpha virt. eigenvalues -- 0.22224 0.23306 0.26451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.615298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.905385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.005397 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844265 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.787576 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.200519 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138868 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868930 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159643 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.115951 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851216 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848759 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852314 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.785976 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660032 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.593843 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840960 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.808936 Mulliken charges: 1 1 C -0.615298 2 C 0.094615 3 C -0.116132 4 C -0.005397 5 H 0.155735 6 H 0.212424 7 C -0.200519 8 C -0.138868 9 H 0.131070 10 C -0.159643 11 C -0.115951 12 H 0.148784 13 H 0.151241 14 H 0.147686 15 S 1.214024 16 O -0.660032 17 O -0.593843 18 H 0.159040 19 H 0.191064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211810 2 C 0.094615 3 C -0.116132 4 C 0.284713 7 C -0.044785 8 C 0.009916 10 C -0.008401 11 C 0.031735 15 S 1.214024 16 O -0.660032 17 O -0.593843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7080 Y= -0.1253 Z= -1.6229 Tot= 4.9814 N-N= 3.398567678641D+02 E-N=-6.078989238396D+02 KE=-3.431901551657D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|YW14115|14-Dec-2 017|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-10.2072477233,-4.5006473348,-1.2593607391|C,-9. 404709831,-3.2514837624,-1.203230727|C,-10.0251012518,-1.9927859417,-1 .1094788689|C,-11.519235721,-1.7986281283,-1.0678439951|H,-7.517550140 2,-4.3053643123,-1.3088344605|H,-10.5103432165,-4.8185169651,-0.238412 8787|C,-8.0003430127,-3.3316530785,-1.2381415772|C,-9.2302218276,-0.83 50445647,-1.047441609|H,-11.8470564584,-1.0900907258,-1.8580287818|C,- 7.8392469584,-0.9233577001,-1.0781955408|C,-7.2226624105,-2.176735451, -1.1742460468|H,-9.7046668384,0.1433805247,-0.9713506043|H,-7.23346141 57,-0.020259001,-1.0266771671|H,-6.1360950449,-2.2488741611,-1.1977169 218|S,-11.6787521845,-4.150569074,-2.2793695788|O,-12.5905096868,-5.28 65505729,-2.1553464393|O,-12.3189631528,-2.9688921383,-1.1937670514|H, -11.8362411893,-1.4010184972,-0.0760540669|H,-9.6523570661,-5.36150677 53,-1.6710356254||Version=EM64W-G09RevD.01|State=1-A|HF=-0.072225|RMSD =7.527e-009|RMSF=2.934e-005|Dipole=1.5938717,1.0957805,-0.315989|PG=C0 1 [X(C8H8O2S1)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:32:10 2017. 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: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-10.2072477233,-4.5006473348,-1.2593607391 C,0,-9.404709831,-3.2514837624,-1.203230727 C,0,-10.0251012518,-1.9927859417,-1.1094788689 C,0,-11.519235721,-1.7986281283,-1.0678439951 H,0,-7.5175501402,-4.3053643123,-1.3088344605 H,0,-10.5103432165,-4.8185169651,-0.2384128787 C,0,-8.0003430127,-3.3316530785,-1.2381415772 C,0,-9.2302218276,-0.8350445647,-1.047441609 H,0,-11.8470564584,-1.0900907258,-1.8580287818 C,0,-7.8392469584,-0.9233577001,-1.0781955408 C,0,-7.2226624105,-2.176735451,-1.1742460468 H,0,-9.7046668384,0.1433805247,-0.9713506043 H,0,-7.2334614157,-0.020259001,-1.0266771671 H,0,-6.1360950449,-2.2488741611,-1.1977169218 S,0,-11.6787521845,-4.150569074,-2.2793695788 O,0,-12.5905096868,-5.2865505729,-2.1553464393 O,0,-12.3189631528,-2.9688921383,-1.1937670514 H,0,-11.8362411893,-1.4010184972,-0.0760540669 H,0,-9.6523570661,-5.3615067753,-1.6710356254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4858 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1114 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8244 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1038 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4071 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5073 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4057 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1108 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.423 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.1146 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3938 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3941 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.09 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4001 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4619 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.7276 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.6741 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 107.185 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 113.4678 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 110.3963 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 104.8703 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 110.2794 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1101 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.3572 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.532 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.6692 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.38 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.9507 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.7974 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 116.6617 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.6389 calculate D2E/DX2 analytically ! ! A16 A(9,4,17) 107.2033 calculate D2E/DX2 analytically ! ! A17 A(9,4,18) 108.7547 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 102.256 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6681 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.5658 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.7648 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.7332 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.7502 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.5163 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.8418 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.1056 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.0526 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.9466 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.0484 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0049 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 107.849 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 94.5207 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 104.3041 calculate D2E/DX2 analytically ! ! A34 A(4,17,15) 114.1951 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -82.2528 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 97.4403 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 38.1853 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -142.1216 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 160.1756 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -20.1312 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -170.3127 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,17) -63.7041 calculate D2E/DX2 analytically ! ! D9 D(6,1,15,16) -49.6981 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,17) 56.9104 calculate D2E/DX2 analytically ! ! D11 D(19,1,15,16) 65.7238 calculate D2E/DX2 analytically ! ! D12 D(19,1,15,17) 172.3324 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.4203 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 179.4705 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 179.8871 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) -0.2221 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,5) 0.1876 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,11) -179.3916 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,5) 179.8856 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,11) 0.3064 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -125.9519 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,17) -2.9459 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,18) 113.3462 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) 54.1548 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,17) 177.1608 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,18) -66.5471 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) 0.0144 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,12) -179.7975 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,10) 179.9125 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,12) 0.1006 calculate D2E/DX2 analytically ! ! D31 D(3,4,17,15) -36.3306 calculate D2E/DX2 analytically ! ! D32 D(9,4,17,15) 88.5157 calculate D2E/DX2 analytically ! ! D33 D(18,4,17,15) -157.1737 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.1797 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.7429 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) -179.7585 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) 0.1641 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.1134 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.8258 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.9257 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.0135 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) -0.0309 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.9535 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) 179.9083 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) -0.0143 calculate D2E/DX2 analytically ! ! D46 D(1,15,17,4) 65.4873 calculate D2E/DX2 analytically ! ! D47 D(16,15,17,4) 175.2096 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 -10.207248 -4.500647 -1.259361 2 6 0 -9.404710 -3.251484 -1.203231 3 6 0 -10.025101 -1.992786 -1.109479 4 6 0 -11.519236 -1.798628 -1.067844 5 1 0 -7.517550 -4.305364 -1.308834 6 1 0 -10.510343 -4.818517 -0.238413 7 6 0 -8.000343 -3.331653 -1.238142 8 6 0 -9.230222 -0.835045 -1.047442 9 1 0 -11.847056 -1.090091 -1.858029 10 6 0 -7.839247 -0.923358 -1.078196 11 6 0 -7.222662 -2.176735 -1.174246 12 1 0 -9.704667 0.143381 -0.971351 13 1 0 -7.233461 -0.020259 -1.026677 14 1 0 -6.136095 -2.248874 -1.197717 15 16 0 -11.678752 -4.150569 -2.279370 16 8 0 -12.590510 -5.286551 -2.155346 17 8 0 -12.318963 -2.968892 -1.193767 18 1 0 -11.836241 -1.401018 -0.076054 19 1 0 -9.652357 -5.361507 -1.671036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485809 0.000000 3 C 2.518930 1.406412 0.000000 4 C 3.009800 2.569112 1.507272 0.000000 5 H 2.697231 2.164067 3.416954 4.728138 0.000000 6 H 1.111415 2.146833 2.996493 3.290220 3.219618 7 C 2.497484 1.407086 2.430795 3.842105 1.089128 8 C 3.799491 2.427734 1.405719 2.483645 3.878748 9 H 3.831354 3.326475 2.166727 1.110803 5.420722 10 C 4.293862 2.808288 2.433642 3.782661 3.405092 11 C 3.783591 2.432541 2.809216 4.314491 2.153168 12 H 4.680014 3.415969 2.164478 2.659581 4.968773 13 H 5.382511 3.896961 3.419206 4.640275 4.303771 14 H 4.652802 3.418932 3.898427 5.403498 2.479903 15 S 1.824362 2.671647 2.959600 2.650446 4.275687 16 O 2.664652 3.898377 4.303957 3.807347 5.235860 17 O 2.609582 2.927938 2.494332 1.423003 4.985275 18 H 3.696151 3.256853 2.167575 1.114555 5.348464 19 H 1.103838 2.175401 3.435486 4.067331 2.409155 6 7 8 9 10 6 H 0.000000 7 C 3.083881 0.000000 8 C 4.261607 2.789628 0.000000 9 H 4.279149 4.495116 2.751349 0.000000 10 C 4.797109 2.418971 1.394115 4.086377 0.000000 11 C 4.320143 1.393809 2.417955 4.799310 1.400128 12 H 5.080033 3.879659 1.090048 2.626306 2.151543 13 H 5.863667 3.405606 2.156701 4.808424 1.088677 14 H 5.163078 2.156262 3.405160 5.864629 2.161482 15 S 2.444757 3.909664 4.301819 3.093927 5.157472 16 O 2.867191 5.072723 5.686378 4.272165 6.540046 17 O 2.757702 4.334056 3.756999 2.047885 4.925995 18 H 3.669286 4.448810 2.838178 1.808930 4.148302 19 H 1.755957 2.652707 4.588674 4.805899 4.830734 11 12 13 14 15 11 C 0.000000 12 H 3.403594 0.000000 13 H 2.161547 2.477235 0.000000 14 H 1.089212 4.302189 2.490019 0.000000 15 S 4.997405 4.903665 6.195911 5.958814 0.000000 16 O 6.280708 6.262115 7.596426 7.197500 1.461895 17 O 5.157536 4.070658 5.880874 6.224653 1.727647 18 H 4.805504 2.780348 4.898547 5.871001 3.526958 19 H 4.036457 5.549422 5.898744 4.719810 2.437769 16 17 18 19 16 O 0.000000 17 O 2.523869 0.000000 18 H 4.470988 1.985077 0.000000 19 H 2.978744 3.614302 4.795705 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 -0.753965 -1.214629 0.477079 2 6 0 0.594138 -0.643314 0.224401 3 6 0 0.783886 0.744903 0.102566 4 6 0 -0.332015 1.752973 0.204691 5 1 0 1.555191 -2.582201 0.207630 6 1 0 -1.002723 -1.169455 1.559355 7 6 0 1.699310 -1.506914 0.111784 8 6 0 2.077019 1.246840 -0.125283 9 1 0 -0.350576 2.412663 -0.688813 10 6 0 3.167460 0.384715 -0.231283 11 6 0 2.977082 -0.997315 -0.112517 12 1 0 2.231478 2.321951 -0.217375 13 1 0 4.164975 0.784720 -0.405001 14 1 0 3.827267 -1.673264 -0.194140 15 16 0 -1.946601 -0.230437 -0.491054 16 8 0 -3.292449 -0.624384 -0.077971 17 8 0 -1.646773 1.235265 0.372997 18 1 0 -0.208392 2.385068 1.114309 19 1 0 -0.835320 -2.283091 0.212070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3884195 0.6908613 0.5590721 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 339.8567678641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex3\DA TS exo\first step.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722249645702E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9979 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=2.74D-01 Max=3.68D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.09D-03 Max=4.47D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.98D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.71D-05 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.62D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.03D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.37 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 -- -1.15815 -1.11714 -1.07496 -1.00854 -0.98330 Alpha occ. eigenvalues -- -0.91749 -0.86294 -0.81071 -0.78984 -0.71369 Alpha occ. eigenvalues -- -0.65206 -0.61730 -0.59700 -0.59171 -0.57863 Alpha occ. eigenvalues -- -0.54985 -0.53404 -0.53182 -0.51784 -0.49451 Alpha occ. eigenvalues -- -0.48501 -0.46928 -0.45592 -0.45179 -0.41022 Alpha occ. eigenvalues -- -0.39640 -0.36940 -0.35575 -0.32472 Alpha virt. eigenvalues -- -0.00608 -0.00497 0.00577 0.02883 0.04389 Alpha virt. eigenvalues -- 0.08119 0.10947 0.11664 0.13190 0.15286 Alpha virt. eigenvalues -- 0.16329 0.16591 0.16985 0.17546 0.18381 Alpha virt. eigenvalues -- 0.18518 0.19233 0.19717 0.19863 0.20087 Alpha virt. eigenvalues -- 0.20305 0.21103 0.21333 0.21468 0.21836 Alpha virt. eigenvalues -- 0.22224 0.23306 0.26451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.615298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.905385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.005397 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844265 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.787576 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.200519 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138868 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868930 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159643 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.115951 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851216 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848759 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852314 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.785976 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.660032 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.593843 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840960 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.808936 Mulliken charges: 1 1 C -0.615298 2 C 0.094615 3 C -0.116132 4 C -0.005397 5 H 0.155735 6 H 0.212424 7 C -0.200519 8 C -0.138868 9 H 0.131070 10 C -0.159643 11 C -0.115951 12 H 0.148784 13 H 0.151241 14 H 0.147686 15 S 1.214024 16 O -0.660032 17 O -0.593843 18 H 0.159040 19 H 0.191064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.211810 2 C 0.094615 3 C -0.116132 4 C 0.284713 7 C -0.044785 8 C 0.009916 10 C -0.008401 11 C 0.031735 15 S 1.214024 16 O -0.660032 17 O -0.593843 APT charges: 1 1 C -0.838560 2 C 0.210537 3 C -0.118835 4 C 0.116645 5 H 0.183249 6 H 0.219402 7 C -0.256035 8 C -0.126224 9 H 0.097939 10 C -0.248459 11 C -0.121195 12 H 0.173182 13 H 0.194220 14 H 0.185379 15 S 1.563548 16 O -0.806144 17 O -0.780389 18 H 0.132858 19 H 0.218868 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.400289 2 C 0.210537 3 C -0.118835 4 C 0.347443 7 C -0.072787 8 C 0.046958 10 C -0.054240 11 C 0.064184 15 S 1.563548 16 O -0.806144 17 O -0.780389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7080 Y= -0.1253 Z= -1.6229 Tot= 4.9814 N-N= 3.398567678641D+02 E-N=-6.078989238567D+02 KE=-3.431901551718D+01 Exact polarizability: 140.662 3.811 106.206 -4.319 -1.585 36.241 Approx polarizability: 107.071 6.092 96.411 -6.168 -0.861 27.265 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 --- -3.0857 -1.4401 -0.0884 0.1593 0.5359 1.1324 Low frequencies --- 45.0527 95.5424 135.8092 Diagonal vibrational polarizability: 23.6417580 21.9472317 137.6016576 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 -- 45.0524 95.5424 135.8091 Red. masses -- 3.6138 6.4727 2.7406 Frc consts -- 0.0043 0.0348 0.0298 IR Inten -- 8.9003 1.2822 1.3506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.20 0.02 0.04 0.02 0.01 -0.06 -0.15 2 6 -0.01 0.01 0.12 0.01 0.01 -0.05 0.02 -0.02 -0.02 3 6 -0.01 0.01 0.08 0.03 0.01 0.07 0.00 -0.03 -0.04 4 6 0.00 0.01 0.22 0.04 0.01 0.04 0.02 -0.02 0.17 5 1 -0.03 0.00 0.05 -0.04 -0.02 -0.35 0.08 0.01 0.23 6 1 -0.05 0.25 0.18 0.06 0.12 0.03 -0.03 -0.23 -0.16 7 6 -0.03 0.00 0.02 -0.01 -0.01 -0.19 0.05 0.00 0.12 8 6 -0.03 -0.01 -0.05 0.06 0.02 0.21 -0.03 -0.01 -0.14 9 1 0.11 0.24 0.38 0.25 0.19 0.16 0.09 0.25 0.37 10 6 -0.05 -0.02 -0.15 0.04 0.01 0.15 0.00 0.01 -0.06 11 6 -0.05 -0.02 -0.11 0.00 -0.01 -0.10 0.05 0.02 0.13 12 1 -0.03 -0.01 -0.08 0.09 0.03 0.36 -0.06 -0.02 -0.25 13 1 -0.06 -0.03 -0.26 0.06 0.01 0.27 -0.02 0.02 -0.14 14 1 -0.06 -0.03 -0.19 -0.02 -0.02 -0.20 0.08 0.04 0.26 15 16 0.08 -0.03 -0.02 -0.06 -0.09 -0.01 -0.04 0.02 -0.04 16 8 0.04 -0.01 -0.16 0.00 0.01 0.28 0.00 0.04 0.11 17 8 -0.05 0.04 -0.10 -0.05 0.11 -0.40 -0.02 0.02 -0.07 18 1 -0.07 -0.23 0.39 -0.12 -0.17 0.19 0.01 -0.30 0.38 19 1 -0.03 0.02 0.38 0.01 0.01 0.11 0.03 -0.02 -0.33 4 5 6 A A A Frequencies -- 212.2244 232.3804 291.7230 Red. masses -- 10.2026 2.9892 7.1380 Frc consts -- 0.2707 0.0951 0.3579 IR Inten -- 14.2004 9.4288 4.5942 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.18 0.05 -0.01 -0.05 -0.11 0.00 0.19 0.00 2 6 0.01 -0.09 0.08 0.01 0.02 0.15 0.05 0.14 0.00 3 6 -0.04 -0.08 0.07 0.01 0.01 0.17 0.19 0.12 0.03 4 6 -0.04 -0.09 -0.06 0.00 0.02 -0.07 0.05 -0.04 0.08 5 1 0.21 0.00 0.05 0.02 0.02 0.30 -0.03 0.11 0.20 6 1 0.00 -0.20 0.04 -0.15 -0.30 -0.13 0.00 0.45 0.00 7 6 0.10 0.02 0.03 0.01 0.01 0.16 0.02 0.09 0.09 8 6 -0.08 0.03 0.06 0.02 0.00 0.14 0.23 0.05 0.04 9 1 -0.04 -0.20 -0.14 0.05 -0.16 -0.21 -0.04 0.01 0.12 10 6 -0.03 0.13 -0.05 -0.03 -0.02 -0.15 0.16 -0.04 -0.09 11 6 0.05 0.11 -0.08 -0.03 -0.02 -0.12 0.05 -0.02 -0.02 12 1 -0.18 0.05 0.11 0.04 0.01 0.25 0.30 0.04 0.10 13 1 -0.07 0.20 -0.12 -0.06 -0.04 -0.38 0.17 -0.13 -0.20 14 1 0.08 0.17 -0.17 -0.07 -0.03 -0.32 -0.01 -0.10 -0.04 15 16 0.07 -0.17 -0.02 -0.01 0.03 -0.04 -0.22 -0.09 -0.07 16 8 -0.16 0.62 0.00 0.04 -0.06 0.05 -0.24 -0.01 -0.06 17 8 0.03 -0.17 -0.02 0.00 0.02 -0.04 0.09 -0.20 0.06 18 1 -0.08 0.04 -0.14 -0.07 0.21 -0.19 -0.07 -0.10 0.13 19 1 0.10 -0.17 0.02 0.06 0.00 -0.35 0.09 0.13 0.25 7 8 9 A A A Frequencies -- 309.5697 358.0169 412.9201 Red. masses -- 8.1759 3.4660 2.9040 Frc consts -- 0.4616 0.2618 0.2917 IR Inten -- 21.1593 24.3826 18.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.06 0.05 -0.14 -0.05 -0.05 -0.02 0.01 2 6 0.10 -0.19 0.02 -0.04 0.13 0.01 -0.01 -0.02 0.18 3 6 0.02 -0.19 0.02 0.02 0.12 0.00 0.05 -0.02 0.23 4 6 0.08 -0.12 -0.05 0.02 0.12 0.01 0.06 -0.01 0.00 5 1 0.38 -0.07 0.05 -0.18 0.07 -0.07 -0.04 -0.03 -0.57 6 1 0.14 -0.13 0.08 0.12 -0.62 -0.03 -0.20 -0.09 -0.02 7 6 0.24 -0.05 0.02 -0.09 0.07 -0.03 -0.03 0.01 -0.16 8 6 -0.02 -0.05 0.05 0.07 0.02 -0.04 -0.02 0.00 -0.15 9 1 0.22 -0.16 -0.09 0.02 0.16 0.05 0.14 -0.20 -0.14 10 6 0.08 0.10 -0.04 0.02 -0.05 0.01 0.02 0.04 0.02 11 6 0.19 0.08 -0.05 -0.06 -0.04 0.02 0.00 0.05 0.07 12 1 -0.14 -0.02 0.11 0.14 0.00 -0.10 -0.12 -0.02 -0.54 13 1 0.03 0.21 -0.08 0.05 -0.12 0.03 0.02 0.04 0.00 14 1 0.25 0.16 -0.11 -0.10 -0.10 0.05 0.02 0.06 0.16 15 16 -0.14 0.10 0.18 0.02 -0.09 0.14 -0.04 0.01 -0.04 16 8 -0.21 -0.07 -0.24 -0.08 0.00 -0.13 -0.01 -0.03 0.01 17 8 -0.08 0.22 -0.11 0.04 0.05 -0.06 0.08 -0.02 -0.02 18 1 0.14 -0.10 -0.07 -0.03 0.07 0.05 -0.04 0.18 -0.13 19 1 -0.14 0.02 -0.09 0.23 -0.07 -0.48 -0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 434.8836 454.9477 568.5963 Red. masses -- 5.3902 2.5719 6.0147 Frc consts -- 0.6006 0.3136 1.1457 IR Inten -- 2.4234 2.1439 1.2045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.09 0.04 0.01 0.00 0.00 -0.20 -0.14 0.10 2 6 -0.15 -0.08 -0.01 0.04 0.03 0.17 -0.23 0.01 0.04 3 6 0.02 -0.11 -0.15 0.00 0.01 -0.08 -0.04 -0.03 -0.08 4 6 0.24 0.02 -0.01 -0.04 -0.03 0.00 -0.06 -0.01 -0.01 5 1 0.06 0.02 0.27 0.02 0.02 0.11 0.05 0.27 -0.09 6 1 -0.18 -0.04 0.04 -0.12 -0.15 -0.03 -0.31 -0.20 0.07 7 6 -0.09 0.03 0.09 0.03 0.02 0.07 -0.02 0.30 -0.06 8 6 -0.04 0.08 0.03 0.01 -0.03 -0.12 0.11 -0.23 0.05 9 1 0.25 0.22 0.14 -0.08 0.07 0.07 -0.10 0.04 0.04 10 6 -0.03 0.14 0.05 0.06 0.00 0.19 0.32 0.01 -0.10 11 6 -0.15 0.15 -0.07 0.01 -0.03 -0.18 0.13 0.08 0.02 12 1 -0.14 0.11 0.18 -0.01 -0.04 -0.31 0.08 -0.20 0.23 13 1 0.00 0.11 0.17 0.11 0.02 0.55 0.26 0.08 -0.16 14 1 -0.16 0.14 -0.21 -0.06 -0.07 -0.56 -0.03 -0.15 0.18 15 16 -0.02 -0.01 0.00 -0.01 0.02 -0.02 0.03 0.02 -0.03 16 8 0.00 -0.08 0.00 0.00 0.01 0.01 0.05 0.00 0.03 17 8 0.31 -0.03 -0.03 -0.05 -0.02 0.01 -0.10 0.01 0.02 18 1 0.33 -0.17 0.13 0.00 -0.13 0.06 -0.01 -0.09 0.03 19 1 -0.17 -0.10 0.09 0.08 0.03 -0.16 -0.18 -0.13 0.05 13 14 15 A A A Frequencies -- 587.0089 644.4362 682.0687 Red. masses -- 5.6727 3.4017 6.3985 Frc consts -- 1.1517 0.8323 1.7538 IR Inten -- 11.7622 21.8071 77.2088 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.06 0.00 0.09 0.01 -0.03 0.04 2 6 0.01 -0.01 -0.04 0.07 0.03 0.22 -0.07 0.01 -0.21 3 6 -0.21 0.04 0.08 -0.07 0.02 -0.19 -0.03 0.05 0.19 4 6 0.02 0.34 0.04 -0.02 0.04 -0.07 -0.06 -0.02 0.00 5 1 0.12 0.08 0.10 -0.06 -0.03 -0.42 0.02 0.12 0.38 6 1 0.02 0.26 -0.02 -0.12 -0.24 0.03 0.26 0.03 0.08 7 6 0.14 0.08 0.01 0.03 -0.01 -0.09 0.01 0.10 0.04 8 6 -0.18 -0.20 0.00 -0.04 0.00 0.09 -0.06 -0.06 -0.04 9 1 0.06 0.30 0.02 -0.13 0.33 0.17 -0.05 -0.09 -0.06 10 6 -0.05 -0.08 0.05 -0.09 -0.04 -0.06 -0.01 -0.03 0.05 11 6 0.21 -0.09 -0.06 0.07 -0.05 0.07 0.05 -0.03 -0.05 12 1 -0.12 -0.20 -0.09 0.04 0.01 0.37 -0.06 -0.08 -0.28 13 1 -0.14 0.18 0.11 -0.13 0.01 -0.21 -0.03 0.06 0.14 14 1 0.21 -0.07 -0.13 0.12 0.01 0.17 0.01 -0.07 -0.08 15 16 -0.05 -0.08 -0.05 -0.03 0.08 0.00 0.01 0.18 0.11 16 8 -0.05 -0.03 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.02 17 8 0.17 0.08 0.06 0.07 -0.14 -0.05 0.09 -0.35 -0.22 18 1 0.03 0.39 -0.01 -0.01 -0.27 0.16 -0.50 0.05 0.01 19 1 0.01 -0.07 0.24 0.14 0.06 -0.19 -0.16 0.00 0.06 16 17 18 A A A Frequencies -- 769.0681 796.7082 825.9744 Red. masses -- 4.4086 1.2860 4.8490 Frc consts -- 1.5363 0.4809 1.9491 IR Inten -- 23.8989 52.3063 14.9978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.34 -0.23 0.03 -0.08 -0.01 0.06 0.02 -0.06 2 6 -0.01 0.00 0.05 0.00 -0.01 -0.03 0.09 -0.10 0.06 3 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.05 0.01 0.00 4 6 0.00 -0.05 -0.03 -0.01 0.03 -0.03 -0.10 0.24 0.00 5 1 -0.04 0.01 -0.34 -0.05 -0.04 -0.36 0.18 -0.27 0.02 6 1 -0.12 0.17 -0.16 0.08 0.15 0.00 0.05 0.17 -0.06 7 6 0.00 0.04 0.02 0.00 -0.01 0.05 -0.05 -0.26 0.01 8 6 -0.06 -0.10 0.05 0.02 0.01 0.05 0.04 -0.15 -0.02 9 1 0.00 0.05 0.05 -0.05 0.13 0.06 -0.16 0.27 0.05 10 6 0.02 0.01 0.02 0.03 0.01 0.05 0.25 0.10 -0.08 11 6 0.03 0.02 0.03 -0.01 0.02 0.06 -0.19 0.17 0.00 12 1 -0.15 -0.10 -0.14 -0.03 -0.02 -0.38 -0.02 -0.11 0.22 13 1 -0.07 0.10 -0.29 -0.05 -0.06 -0.54 0.31 0.01 0.22 14 1 -0.04 -0.02 -0.29 -0.10 -0.03 -0.52 -0.15 0.15 0.23 15 16 0.08 -0.08 0.11 -0.01 0.02 0.00 0.00 0.01 0.02 16 8 0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 17 8 0.04 -0.05 -0.03 -0.01 0.00 0.00 -0.01 -0.07 -0.02 18 1 0.05 -0.16 0.05 0.01 -0.08 0.05 -0.26 0.20 0.03 19 1 -0.25 0.33 -0.33 0.00 -0.12 0.23 -0.04 0.00 0.06 19 20 21 A A A Frequencies -- 860.5424 867.4018 897.2502 Red. masses -- 3.1961 1.7709 1.3840 Frc consts -- 1.3945 0.7850 0.6565 IR Inten -- 29.9019 65.1648 18.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.10 0.08 -0.08 0.08 0.15 0.01 -0.02 -0.05 2 6 0.01 0.09 -0.04 0.00 -0.04 -0.07 0.01 0.01 0.05 3 6 -0.09 -0.07 0.01 0.02 0.01 0.00 0.00 0.00 0.01 4 6 0.05 -0.12 0.01 -0.02 0.07 0.00 -0.01 -0.01 -0.07 5 1 -0.13 0.09 0.09 0.12 -0.07 0.25 0.06 0.05 0.52 6 1 0.41 -0.23 0.11 0.05 -0.53 0.16 -0.11 0.17 -0.07 7 6 -0.07 0.07 0.00 0.03 -0.08 -0.04 -0.02 0.01 -0.09 8 6 -0.08 -0.20 0.04 0.03 0.04 0.03 0.01 0.00 0.09 9 1 0.14 -0.16 -0.05 -0.05 0.09 0.02 -0.02 0.20 0.11 10 6 0.05 0.04 0.01 0.02 0.01 0.04 0.00 0.00 0.03 11 6 -0.12 0.06 0.02 0.03 0.00 0.00 -0.02 0.00 -0.06 12 1 -0.25 -0.17 -0.07 0.00 0.01 -0.30 -0.09 -0.04 -0.53 13 1 -0.02 0.10 -0.18 -0.02 -0.03 -0.30 -0.03 -0.01 -0.16 14 1 -0.20 -0.04 -0.06 0.07 0.05 -0.08 0.05 0.02 0.43 15 16 -0.03 0.00 -0.05 0.00 -0.02 -0.04 0.00 0.00 0.01 16 8 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.04 0.03 0.02 0.00 -0.01 0.02 0.00 0.01 0.01 18 1 0.16 -0.07 -0.02 -0.05 0.05 0.01 0.07 -0.23 0.10 19 1 0.39 0.16 -0.30 -0.20 0.21 -0.50 0.08 -0.06 0.14 22 23 24 A A A Frequencies -- 939.3631 968.6495 984.8899 Red. masses -- 1.6332 1.6781 1.6851 Frc consts -- 0.8491 0.9277 0.9631 IR Inten -- 0.5477 9.4225 0.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.02 -0.01 -0.10 -0.02 -0.01 -0.11 -0.01 0.00 -0.04 4 6 0.02 0.01 0.14 0.01 0.01 0.12 0.00 0.00 0.03 5 1 0.06 0.03 0.44 -0.06 -0.03 -0.44 0.04 0.02 0.27 6 1 -0.21 0.10 -0.07 0.05 -0.03 0.02 -0.08 0.01 -0.02 7 6 -0.01 -0.01 -0.10 0.01 0.01 0.10 -0.01 -0.01 -0.07 8 6 0.00 0.00 -0.03 0.02 0.01 0.11 0.02 0.01 0.10 9 1 0.00 -0.37 -0.19 -0.03 -0.30 -0.15 -0.02 -0.08 -0.04 10 6 0.01 0.01 0.09 0.00 0.00 -0.03 -0.02 -0.01 -0.15 11 6 0.00 0.00 0.03 -0.01 -0.01 -0.10 0.02 0.01 0.14 12 1 0.02 0.01 0.17 -0.07 -0.03 -0.52 -0.06 -0.03 -0.40 13 1 -0.07 -0.04 -0.49 0.02 0.00 0.11 0.09 0.04 0.58 14 1 -0.02 0.00 -0.13 0.07 0.03 0.45 -0.08 -0.03 -0.56 15 16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 -0.04 0.00 -0.01 -0.03 0.00 0.00 -0.01 18 1 -0.07 0.40 -0.18 -0.02 0.33 -0.15 0.00 0.09 -0.04 19 1 0.11 -0.04 0.08 -0.03 0.01 -0.01 0.05 -0.01 0.01 25 26 27 A A A Frequencies -- 1038.1789 1071.4279 1082.2612 Red. masses -- 1.3698 15.8374 2.5110 Frc consts -- 0.8699 10.7117 1.7329 IR Inten -- 4.0154 243.7128 22.6627 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.06 0.02 0.01 -0.03 -0.02 -0.04 2 6 0.04 -0.06 0.08 0.04 -0.04 -0.04 -0.06 0.14 0.05 3 6 0.03 0.03 -0.03 0.06 0.01 -0.01 -0.10 -0.11 0.01 4 6 0.00 -0.01 0.01 0.17 0.05 -0.02 0.02 0.04 0.00 5 1 0.06 0.04 0.11 0.06 0.04 -0.04 -0.40 0.06 0.11 6 1 0.70 0.06 0.13 -0.25 -0.07 -0.05 0.52 0.06 0.11 7 6 -0.06 0.05 -0.03 -0.06 0.06 0.01 0.12 -0.03 -0.03 8 6 -0.04 0.02 0.01 -0.07 -0.03 0.01 0.13 0.00 -0.02 9 1 -0.03 -0.02 -0.01 0.09 0.01 -0.03 0.09 0.00 -0.02 10 6 0.00 -0.06 0.00 -0.03 -0.06 0.01 -0.01 0.15 -0.01 11 6 0.02 0.04 0.00 0.00 0.06 -0.01 -0.05 -0.14 0.02 12 1 0.10 0.00 0.01 0.07 -0.05 -0.02 -0.35 0.08 0.05 13 1 -0.03 0.03 0.00 -0.11 0.14 0.01 0.14 -0.24 -0.01 14 1 -0.11 -0.12 0.01 -0.13 -0.10 0.02 0.19 0.17 -0.03 15 16 0.00 -0.01 -0.01 0.36 0.10 -0.10 0.02 0.01 -0.01 16 8 0.00 0.00 0.00 -0.73 -0.20 0.21 -0.04 -0.01 0.01 17 8 0.00 0.01 0.00 -0.11 -0.04 0.02 -0.02 -0.03 0.00 18 1 0.00 0.04 -0.02 0.02 0.02 -0.01 0.05 0.00 0.01 19 1 -0.63 0.04 -0.04 0.02 0.00 0.01 -0.35 0.00 0.05 28 29 30 A A A Frequencies -- 1132.8960 1151.2929 1153.7939 Red. masses -- 4.9089 1.1999 1.3786 Frc consts -- 3.7120 0.9371 1.0813 IR Inten -- 22.5233 0.1800 10.6405 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.01 0.02 0.02 0.00 -0.03 -0.01 -0.01 2 6 -0.07 -0.08 0.01 -0.02 -0.02 0.01 -0.01 0.05 0.00 3 6 0.08 -0.13 0.03 -0.02 -0.04 -0.03 -0.02 0.05 0.02 4 6 0.30 0.23 -0.03 -0.02 0.01 -0.02 0.00 -0.04 0.01 5 1 0.35 0.06 -0.05 0.35 0.01 -0.06 0.25 -0.03 -0.02 6 1 0.04 0.10 -0.02 0.04 0.03 0.00 0.08 -0.06 0.03 7 6 0.02 0.12 -0.01 0.04 0.06 -0.01 0.04 -0.01 -0.01 8 6 0.02 0.00 -0.01 0.02 0.00 0.00 0.03 -0.09 0.00 9 1 -0.28 0.12 -0.01 0.54 0.03 -0.01 -0.24 -0.05 0.00 10 6 -0.10 -0.04 0.02 -0.05 -0.03 0.01 -0.07 -0.03 0.01 11 6 -0.04 0.02 0.00 -0.04 0.03 0.00 -0.05 0.06 0.00 12 1 -0.02 0.00 0.02 0.11 -0.02 -0.04 0.50 -0.16 -0.05 13 1 -0.01 -0.25 0.02 0.12 -0.42 0.01 0.00 -0.18 0.01 14 1 -0.08 -0.03 0.01 -0.01 0.06 0.00 0.33 0.55 -0.09 15 16 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.08 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.26 -0.15 0.00 0.00 0.01 0.03 0.01 0.01 -0.02 18 1 0.56 0.09 -0.06 -0.58 0.01 0.07 0.31 -0.03 -0.04 19 1 0.17 0.07 -0.13 0.06 0.02 -0.03 -0.05 -0.03 0.08 31 32 33 A A A Frequencies -- 1164.0577 1195.2309 1236.1533 Red. masses -- 1.4130 1.1676 1.1912 Frc consts -- 1.1281 0.9827 1.0725 IR Inten -- 20.7804 58.3673 35.6402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.07 -0.06 0.05 -0.04 -0.03 0.01 2 6 0.00 0.04 0.00 0.03 0.00 -0.02 -0.04 0.03 0.01 3 6 0.04 0.04 -0.03 -0.02 0.01 0.00 -0.03 -0.02 0.01 4 6 0.11 0.01 -0.03 0.01 -0.01 0.00 -0.02 -0.01 0.00 5 1 -0.32 0.00 0.05 -0.21 0.04 0.00 0.39 -0.08 -0.05 6 1 0.03 -0.03 0.01 -0.41 0.50 -0.10 0.21 0.38 0.05 7 6 -0.04 -0.05 0.01 0.01 0.02 0.00 0.04 -0.02 -0.01 8 6 0.00 -0.06 0.01 0.00 -0.01 0.00 0.05 0.00 -0.01 9 1 0.42 -0.01 -0.03 0.02 0.00 0.01 0.05 0.02 0.02 10 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 11 6 0.02 0.01 0.00 -0.02 0.01 0.00 -0.03 -0.04 0.01 12 1 0.20 -0.08 -0.04 0.06 -0.02 -0.01 0.32 -0.04 -0.04 13 1 -0.23 0.56 0.00 0.04 -0.11 0.00 -0.18 0.44 0.00 14 1 0.22 0.27 -0.05 0.04 0.08 -0.02 -0.22 -0.29 0.05 15 16 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.07 -0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.00 18 1 -0.37 -0.02 0.06 0.02 0.00 -0.01 0.07 0.02 -0.03 19 1 -0.06 -0.02 0.05 -0.43 0.14 -0.53 0.23 0.04 -0.32 34 35 36 A A A Frequencies -- 1241.6847 1245.4597 1276.5031 Red. masses -- 1.2106 1.1461 1.2443 Frc consts -- 1.0997 1.0474 1.1946 IR Inten -- 37.5513 7.3484 5.6809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.03 -0.02 0.00 2 6 -0.05 -0.04 0.02 0.01 0.01 -0.01 -0.01 0.07 0.00 3 6 0.06 -0.02 -0.01 -0.03 0.00 0.01 0.04 0.04 -0.01 4 6 -0.02 -0.02 0.00 0.03 -0.09 -0.01 0.05 -0.03 0.00 5 1 -0.11 0.01 0.02 -0.01 0.01 0.00 0.54 -0.08 -0.08 6 1 0.29 0.34 0.07 -0.10 -0.15 -0.02 -0.12 -0.03 -0.03 7 6 -0.06 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 8 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.04 -0.05 0.00 9 1 -0.17 0.22 0.18 0.04 0.52 0.42 -0.33 0.00 0.01 10 6 0.01 -0.04 0.00 -0.01 0.02 0.00 -0.03 -0.02 0.00 11 6 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.03 0.01 12 1 -0.27 0.05 0.04 0.11 -0.02 -0.01 -0.56 0.05 0.08 13 1 0.03 -0.07 0.00 -0.01 0.02 0.00 -0.11 0.20 0.00 14 1 0.30 0.34 -0.07 -0.10 -0.12 0.02 0.04 0.06 -0.01 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 18 1 -0.15 0.22 -0.15 -0.01 0.51 -0.41 -0.30 -0.01 0.04 19 1 0.43 0.02 -0.29 -0.14 -0.01 0.13 -0.27 0.01 0.03 37 38 39 A A A Frequencies -- 1283.1904 1306.9459 1350.4609 Red. masses -- 2.9090 1.2628 4.1239 Frc consts -- 2.8221 1.2709 4.4312 IR Inten -- 78.8445 7.6512 1.3567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.07 0.03 0.04 0.00 0.00 -0.18 -0.07 0.03 2 6 0.11 0.10 -0.02 -0.03 0.02 0.00 0.24 0.04 -0.04 3 6 -0.11 0.19 0.00 0.03 0.01 -0.01 0.20 -0.04 -0.03 4 6 0.16 -0.07 -0.02 -0.10 0.02 0.01 -0.12 0.06 0.01 5 1 0.22 -0.11 -0.02 0.28 -0.05 -0.04 -0.41 0.16 0.05 6 1 0.19 0.20 0.08 -0.07 -0.02 -0.02 0.04 0.03 0.05 7 6 0.00 -0.09 0.00 -0.06 0.00 0.01 0.15 0.08 -0.03 8 6 -0.11 0.00 0.02 0.01 0.01 0.00 0.07 -0.16 0.00 9 1 0.33 -0.06 -0.03 0.64 0.04 0.01 0.17 0.08 0.04 10 6 0.06 0.00 -0.01 0.02 -0.04 0.00 -0.16 -0.06 0.03 11 6 0.05 0.03 -0.01 0.01 -0.03 0.00 -0.12 0.13 0.01 12 1 -0.33 0.04 0.05 -0.27 0.06 0.04 -0.46 -0.07 0.07 13 1 0.25 -0.49 0.00 -0.05 0.14 0.00 -0.21 0.08 0.03 14 1 -0.11 -0.18 0.03 0.17 0.18 -0.04 -0.35 -0.18 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 -0.06 -0.04 0.01 -0.01 -0.04 -0.01 0.00 -0.01 -0.01 18 1 0.20 -0.05 -0.02 0.54 0.05 -0.12 0.15 0.08 -0.06 19 1 0.21 -0.03 -0.15 -0.12 0.01 0.02 0.13 -0.06 -0.02 40 41 42 A A A Frequencies -- 1481.8249 1534.0711 1642.2905 Red. masses -- 4.7777 4.9628 10.2778 Frc consts -- 6.1811 6.8812 16.3324 IR Inten -- 19.5534 39.3387 7.1462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.09 -0.05 0.02 0.01 0.04 0.00 2 6 -0.23 0.13 0.03 0.26 0.15 -0.05 0.03 -0.48 0.03 3 6 0.26 0.02 -0.04 0.15 -0.22 -0.01 0.10 0.45 -0.05 4 6 -0.07 0.01 0.01 -0.03 0.05 0.00 0.01 -0.04 0.00 5 1 -0.01 -0.15 0.01 0.48 -0.01 -0.07 -0.04 0.09 0.00 6 1 0.00 0.04 -0.01 -0.07 -0.02 -0.01 0.04 -0.02 0.02 7 6 -0.03 -0.18 0.02 -0.19 0.10 0.02 0.02 0.18 -0.01 8 6 -0.07 -0.17 0.02 -0.21 -0.01 0.03 0.05 -0.19 0.00 9 1 0.06 0.02 0.03 -0.11 0.07 0.05 0.17 -0.06 -0.07 10 6 -0.16 0.20 0.01 0.07 0.19 -0.02 -0.10 0.41 -0.01 11 6 0.22 0.08 -0.04 -0.03 -0.23 0.02 -0.15 -0.35 0.05 12 1 0.12 -0.17 -0.01 0.47 -0.11 -0.06 -0.10 -0.07 0.02 13 1 0.15 -0.54 0.01 0.16 -0.13 -0.02 0.06 -0.09 0.00 14 1 -0.22 -0.44 0.06 0.22 0.15 -0.04 0.09 0.04 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.04 0.03 -0.04 -0.10 0.06 -0.02 0.14 -0.04 0.02 19 1 -0.13 0.01 0.00 -0.10 -0.02 0.03 0.21 -0.02 -0.04 43 44 45 A A A Frequencies -- 1646.5753 2644.3374 2659.7105 Red. masses -- 10.8879 1.0839 1.0842 Frc consts -- 17.3924 4.4657 4.5188 IR Inten -- 13.2302 46.8885 124.4803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.07 2 6 -0.27 0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.01 0.01 -0.08 0.00 0.00 0.00 5 1 -0.15 0.06 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.03 0.03 0.03 0.01 0.00 -0.03 -0.19 0.00 0.78 7 6 0.50 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.48 0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.00 0.02 0.01 -0.47 0.58 0.00 -0.02 0.02 10 6 0.27 -0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.33 -0.13 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.01 -0.03 0.08 0.41 0.51 0.00 0.01 0.01 19 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.58 0.11 46 47 48 A A A Frequencies -- 2708.1307 2740.7892 2746.5473 Red. masses -- 1.0445 1.0508 1.0693 Frc consts -- 4.5132 4.6506 4.7526 IR Inten -- 56.7034 87.9037 31.7824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.05 -0.03 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.03 0.21 -0.02 0.04 0.33 -0.03 6 1 0.00 0.00 0.01 -0.13 0.03 0.57 0.02 -0.01 -0.08 7 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 9 1 0.01 -0.38 0.54 0.00 0.01 -0.02 0.00 0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 12 1 0.00 0.05 0.00 0.00 0.02 0.00 0.09 0.60 -0.05 13 1 0.00 0.00 0.00 -0.05 -0.02 0.01 -0.47 -0.19 0.08 14 1 0.01 -0.01 0.00 0.04 -0.04 0.00 0.38 -0.30 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.42 -0.61 0.00 0.02 0.02 0.00 0.01 0.02 19 1 0.00 -0.03 -0.01 -0.06 -0.75 -0.19 0.01 0.12 0.03 49 50 51 A A A Frequencies -- 2751.1923 2756.4038 2766.0335 Red. masses -- 1.0699 1.0716 1.0791 Frc consts -- 4.7715 4.7969 4.8643 IR Inten -- 46.6386 227.9411 145.2713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 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 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 -0.41 0.04 0.09 0.67 -0.06 -0.06 -0.44 0.04 6 1 -0.01 0.00 0.06 0.01 0.00 -0.06 -0.01 0.00 0.05 7 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 9 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 10 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 11 6 0.04 -0.03 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 12 1 0.09 0.63 -0.05 0.04 0.31 -0.03 0.05 0.34 -0.03 13 1 -0.11 -0.05 0.02 0.54 0.22 -0.09 0.55 0.22 -0.10 14 1 -0.49 0.39 0.05 -0.21 0.16 0.02 0.43 -0.34 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.02 19 1 -0.01 -0.09 -0.02 0.01 0.09 0.02 -0.01 -0.08 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.621552612.306153228.10111 X 0.99998 -0.00051 -0.00603 Y 0.00043 0.99991 -0.01345 Z 0.00604 0.01344 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11463 0.03316 0.02683 Rotational constants (GHZ): 2.38842 0.69086 0.55907 Zero-point vibrational energy 355186.1 (Joules/Mol) 84.89150 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.82 137.46 195.40 305.34 334.34 (Kelvin) 419.72 445.40 515.11 594.10 625.70 654.57 818.08 844.57 927.20 981.34 1106.52 1146.28 1188.39 1238.13 1248.00 1290.94 1351.53 1393.67 1417.04 1493.71 1541.54 1557.13 1629.98 1656.45 1660.05 1674.82 1719.67 1778.55 1786.51 1791.94 1836.60 1846.22 1880.40 1943.01 2132.01 2207.18 2362.89 2369.05 3804.61 3826.73 3896.39 3943.38 3951.66 3958.35 3965.85 3979.70 Zero-point correction= 0.135283 (Hartree/Particle) Thermal correction to Energy= 0.144885 Thermal correction to Enthalpy= 0.145829 Thermal correction to Gibbs Free Energy= 0.099680 Sum of electronic and zero-point Energies= 0.063058 Sum of electronic and thermal Energies= 0.072660 Sum of electronic and thermal Enthalpies= 0.073604 Sum of electronic and thermal Free Energies= 0.027455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.917 36.777 97.129 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.139 30.815 25.631 Vibration 1 0.595 1.979 5.024 Vibration 2 0.603 1.952 3.543 Vibration 3 0.614 1.918 2.862 Vibration 4 0.643 1.822 2.024 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.655 1.365 Vibration 8 0.733 1.559 1.131 Vibration 9 0.777 1.442 0.916 Vibration 10 0.795 1.394 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.141473D-45 -45.849327 -105.571977 Total V=0 0.237960D+17 16.376503 37.708292 Vib (Bot) 0.182884D-59 -59.737825 -137.551426 Vib (Bot) 1 0.459059D+01 0.661869 1.524009 Vib (Bot) 2 0.214984D+01 0.332406 0.765393 Vib (Bot) 3 0.149888D+01 0.175768 0.404721 Vib (Bot) 4 0.935040D+00 -0.029170 -0.067166 Vib (Bot) 5 0.846683D+00 -0.072279 -0.166429 Vib (Bot) 6 0.654913D+00 -0.183816 -0.423252 Vib (Bot) 7 0.610978D+00 -0.213975 -0.492695 Vib (Bot) 8 0.512636D+00 -0.290191 -0.668190 Vib (Bot) 9 0.427528D+00 -0.369035 -0.849735 Vib (Bot) 10 0.399125D+00 -0.398891 -0.918480 Vib (Bot) 11 0.375421D+00 -0.425482 -0.979707 Vib (Bot) 12 0.271051D+00 -0.566949 -1.305447 Vib (Bot) 13 0.257766D+00 -0.588774 -1.355701 Vib (V=0) 0.307613D+03 2.488005 5.728843 Vib (V=0) 1 0.511774D+01 0.709078 1.632713 Vib (V=0) 2 0.270722D+01 0.432523 0.995921 Vib (V=0) 3 0.208008D+01 0.318080 0.732407 Vib (V=0) 4 0.156033D+01 0.193217 0.444898 Vib (V=0) 5 0.148330D+01 0.171228 0.394267 Vib (V=0) 6 0.132396D+01 0.121875 0.280628 Vib (V=0) 7 0.128949D+01 0.110418 0.254246 Vib (V=0) 8 0.121610D+01 0.084968 0.195647 Vib (V=0) 9 0.115786D+01 0.063656 0.146574 Vib (V=0) 10 0.113977D+01 0.056816 0.130823 Vib (V=0) 11 0.112525D+01 0.051250 0.118008 Vib (V=0) 12 0.106874D+01 0.028873 0.066483 Vib (V=0) 13 0.106253D+01 0.026342 0.060656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903617D+06 5.955984 13.714160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029487 0.000074779 -0.000079865 2 6 0.000087831 -0.000069889 0.000030346 3 6 -0.000060772 -0.000003581 -0.000026640 4 6 0.000011066 0.000004895 0.000011973 5 1 -0.000007401 -0.000008428 0.000002828 6 1 -0.000027096 0.000002724 0.000074567 7 6 -0.000000086 0.000014572 -0.000007551 8 6 0.000068954 0.000013339 0.000022663 9 1 -0.000002596 -0.000000661 -0.000013591 10 6 -0.000027073 0.000010606 -0.000010586 11 6 -0.000018079 0.000001531 0.000009439 12 1 0.000003685 0.000009096 -0.000005772 13 1 -0.000009477 -0.000002412 0.000000391 14 1 0.000003396 0.000007399 -0.000000023 15 16 -0.000027468 -0.000023464 0.000015622 16 8 0.000022925 -0.000007711 -0.000011823 17 8 -0.000000626 0.000009849 0.000004397 18 1 0.000000919 -0.000006993 0.000009796 19 1 0.000011382 -0.000025651 -0.000026172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087831 RMS 0.000029345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075108 RMS 0.000015329 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 --- 0.00056 0.00395 0.00747 0.01154 0.01232 Eigenvalues --- 0.01716 0.01761 0.02306 0.02673 0.02776 Eigenvalues --- 0.02993 0.03347 0.03803 0.04163 0.04474 Eigenvalues --- 0.05361 0.06594 0.07954 0.08959 0.09072 Eigenvalues --- 0.09401 0.10895 0.10930 0.11103 0.11251 Eigenvalues --- 0.13942 0.14940 0.15149 0.15734 0.16107 Eigenvalues --- 0.16511 0.18846 0.20637 0.24320 0.24994 Eigenvalues --- 0.25214 0.25312 0.26329 0.26467 0.27456 Eigenvalues --- 0.28038 0.28113 0.35415 0.38017 0.41029 Eigenvalues --- 0.48795 0.49669 0.52484 0.53061 0.53854 Eigenvalues --- 0.68765 Angle between quadratic step and forces= 67.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042523 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80777 0.00000 0.00000 -0.00008 -0.00008 2.80770 R2 2.10027 0.00008 0.00000 0.00034 0.00034 2.10061 R3 3.44755 -0.00001 0.00000 -0.00007 -0.00007 3.44748 R4 2.08595 0.00004 0.00000 0.00012 0.00012 2.08607 R5 2.65773 0.00003 0.00000 0.00011 0.00011 2.65785 R6 2.65901 -0.00001 0.00000 -0.00007 -0.00007 2.65894 R7 2.84833 0.00000 0.00000 -0.00003 -0.00003 2.84830 R8 2.65642 0.00004 0.00000 0.00007 0.00007 2.65649 R9 2.09911 0.00001 0.00000 0.00004 0.00004 2.09915 R10 2.68909 0.00000 0.00000 0.00006 0.00006 2.68915 R11 2.10620 0.00001 0.00000 0.00003 0.00003 2.10623 R12 2.05815 0.00000 0.00000 0.00001 0.00001 2.05817 R13 2.63392 0.00001 0.00000 0.00000 0.00000 2.63392 R14 2.63450 -0.00005 0.00000 -0.00008 -0.00008 2.63442 R15 2.05989 0.00001 0.00000 0.00003 0.00003 2.05992 R16 2.64586 0.00000 0.00000 0.00000 0.00000 2.64585 R17 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R18 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R19 2.76258 -0.00001 0.00000 -0.00003 -0.00003 2.76255 R20 3.26478 0.00001 0.00000 0.00000 0.00000 3.26478 A1 1.93163 -0.00002 0.00000 -0.00030 -0.00030 1.93133 A2 1.87073 0.00005 0.00000 0.00031 0.00031 1.87104 A3 1.98039 -0.00001 0.00000 0.00007 0.00007 1.98046 A4 1.92678 -0.00002 0.00000 -0.00022 -0.00022 1.92655 A5 1.83033 0.00002 0.00000 0.00022 0.00022 1.83055 A6 1.92474 -0.00002 0.00000 -0.00010 -0.00010 1.92464 A7 2.11377 -0.00004 0.00000 -0.00041 -0.00041 2.11336 A8 2.08318 0.00004 0.00000 0.00036 0.00036 2.08354 A9 2.08623 0.00000 0.00000 0.00006 0.00006 2.08628 A10 2.15844 0.00001 0.00000 0.00006 0.00006 2.15850 A11 2.08357 -0.00001 0.00000 -0.00008 -0.00008 2.08350 A12 2.04117 0.00001 0.00000 0.00001 0.00001 2.04119 A13 1.93378 0.00000 0.00000 0.00001 0.00001 1.93379 A14 2.03613 0.00001 0.00000 0.00015 0.00015 2.03628 A15 1.93101 -0.00001 0.00000 -0.00010 -0.00010 1.93092 A16 1.87105 0.00000 0.00000 -0.00016 -0.00016 1.87089 A17 1.89813 0.00001 0.00000 0.00016 0.00016 1.89829 A18 1.78470 -0.00001 0.00000 -0.00006 -0.00006 1.78464 A19 2.08860 -0.00001 0.00000 -0.00008 -0.00008 2.08853 A20 2.10427 -0.00001 0.00000 -0.00005 -0.00005 2.10422 A21 2.09029 0.00001 0.00000 0.00012 0.00012 2.09041 A22 2.10719 0.00000 0.00000 0.00002 0.00002 2.10722 A23 2.09003 0.00001 0.00000 0.00002 0.00002 2.09006 A24 2.08595 -0.00001 0.00000 -0.00005 -0.00005 2.08591 A25 2.09163 0.00000 0.00000 0.00000 0.00000 2.09163 A26 2.09624 -0.00001 0.00000 -0.00004 -0.00004 2.09620 A27 2.09531 0.00001 0.00000 0.00004 0.00004 2.09535 A28 2.09346 0.00001 0.00000 0.00004 0.00004 2.09351 A29 2.09524 0.00000 0.00000 0.00004 0.00004 2.09528 A30 2.09448 -0.00001 0.00000 -0.00009 -0.00009 2.09440 A31 1.88232 -0.00001 0.00000 -0.00020 -0.00020 1.88212 A32 1.64970 -0.00002 0.00000 -0.00014 -0.00014 1.64956 A33 1.82045 0.00002 0.00000 0.00046 0.00046 1.82091 A34 1.99308 0.00001 0.00000 -0.00001 -0.00001 1.99307 D1 -1.43558 0.00000 0.00000 0.00024 0.00024 -1.43534 D2 1.70065 0.00000 0.00000 0.00042 0.00042 1.70107 D3 0.66646 0.00000 0.00000 -0.00001 -0.00001 0.66645 D4 -2.48049 0.00000 0.00000 0.00016 0.00016 -2.48032 D5 2.79559 -0.00001 0.00000 0.00012 0.00012 2.79572 D6 -0.35136 0.00000 0.00000 0.00030 0.00030 -0.35106 D7 -2.97252 -0.00001 0.00000 -0.00071 -0.00071 -2.97322 D8 -1.11185 0.00000 0.00000 -0.00030 -0.00030 -1.11215 D9 -0.86740 -0.00002 0.00000 -0.00100 -0.00100 -0.86840 D10 0.99327 0.00000 0.00000 -0.00060 -0.00060 0.99267 D11 1.14710 -0.00002 0.00000 -0.00093 -0.00093 1.14617 D12 3.00777 0.00000 0.00000 -0.00053 -0.00053 3.00724 D13 -0.00734 0.00001 0.00000 0.00063 0.00063 -0.00671 D14 3.13235 0.00000 0.00000 0.00021 0.00021 3.13256 D15 3.13962 0.00001 0.00000 0.00046 0.00046 3.14008 D16 -0.00388 0.00000 0.00000 0.00003 0.00003 -0.00384 D17 0.00327 -0.00001 0.00000 -0.00027 -0.00027 0.00301 D18 -3.13097 0.00000 0.00000 -0.00018 -0.00018 -3.13115 D19 3.13960 0.00000 0.00000 -0.00010 -0.00010 3.13950 D20 0.00535 0.00000 0.00000 -0.00001 -0.00001 0.00534 D21 -2.19828 0.00000 0.00000 -0.00080 -0.00080 -2.19908 D22 -0.05142 0.00000 0.00000 -0.00089 -0.00089 -0.05231 D23 1.97827 -0.00001 0.00000 -0.00095 -0.00095 1.97732 D24 0.94518 0.00001 0.00000 -0.00039 -0.00039 0.94479 D25 3.09204 0.00001 0.00000 -0.00048 -0.00048 3.09156 D26 -1.16147 0.00000 0.00000 -0.00054 -0.00054 -1.16200 D27 0.00025 0.00000 0.00000 0.00006 0.00006 0.00032 D28 -3.13806 0.00000 0.00000 -0.00014 -0.00014 -3.13820 D29 3.14006 0.00000 0.00000 -0.00033 -0.00033 3.13974 D30 0.00176 -0.00001 0.00000 -0.00054 -0.00054 0.00122 D31 -0.63409 -0.00001 0.00000 0.00062 0.00062 -0.63347 D32 1.54489 0.00000 0.00000 0.00060 0.00060 1.54549 D33 -2.74320 0.00000 0.00000 0.00070 0.00070 -2.74250 D34 -0.00314 0.00000 0.00000 -0.00011 -0.00011 -0.00325 D35 3.13711 0.00000 0.00000 -0.00003 -0.00003 3.13708 D36 -3.13738 0.00000 0.00000 -0.00002 -0.00002 -3.13740 D37 0.00286 0.00000 0.00000 0.00006 0.00006 0.00292 D38 0.00198 0.00000 0.00000 -0.00019 -0.00019 0.00179 D39 -3.13855 0.00000 0.00000 -0.00009 -0.00009 -3.13864 D40 3.14030 0.00000 0.00000 0.00002 0.00002 3.14031 D41 -0.00024 0.00000 0.00000 0.00012 0.00012 -0.00012 D42 -0.00054 0.00000 0.00000 0.00021 0.00021 -0.00033 D43 -3.14078 0.00000 0.00000 0.00013 0.00013 -3.14065 D44 3.13999 0.00000 0.00000 0.00011 0.00011 3.14011 D45 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 D46 1.14297 -0.00001 0.00000 -0.00030 -0.00030 1.14267 D47 3.05798 -0.00002 0.00000 -0.00046 -0.00046 3.05752 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-9.610310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4858 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1114 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.8244 -DE/DX = 0.0 ! ! R4 R(1,19) 1.1038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4071 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5073 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4057 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1108 -DE/DX = 0.0 ! ! R10 R(4,17) 1.423 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1146 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0891 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3938 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3941 -DE/DX = 0.0 ! ! R15 R(8,12) 1.09 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4001 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0887 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0892 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4619 -DE/DX = 0.0 ! ! R20 R(15,17) 1.7276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6741 -DE/DX = 0.0 ! ! A2 A(2,1,15) 107.185 -DE/DX = 0.0 ! ! A3 A(2,1,19) 113.4678 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.3963 -DE/DX = 0.0 ! ! A5 A(6,1,19) 104.8703 -DE/DX = 0.0 ! ! A6 A(15,1,19) 110.2794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1101 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.3572 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.532 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.6692 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.38 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.9507 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.7974 -DE/DX = 0.0 ! ! A14 A(3,4,17) 116.6617 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.6389 -DE/DX = 0.0 ! ! A16 A(9,4,17) 107.2033 -DE/DX = 0.0 ! ! A17 A(9,4,18) 108.7547 -DE/DX = 0.0 ! ! A18 A(17,4,18) 102.256 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6681 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.5658 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.7648 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.7332 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.7502 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5163 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.8418 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.1056 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0526 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.9466 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.0484 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0049 -DE/DX = 0.0 ! ! A31 A(1,15,16) 107.849 -DE/DX = 0.0 ! ! A32 A(1,15,17) 94.5207 -DE/DX = 0.0 ! ! A33 A(16,15,17) 104.3041 -DE/DX = 0.0 ! ! A34 A(4,17,15) 114.1951 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -82.2528 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 97.4403 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 38.1853 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -142.1216 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 160.1756 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -20.1312 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -170.3127 -DE/DX = 0.0 ! ! D8 D(2,1,15,17) -63.7041 -DE/DX = 0.0 ! ! D9 D(6,1,15,16) -49.6981 -DE/DX = 0.0 ! ! D10 D(6,1,15,17) 56.9104 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) 65.7238 -DE/DX = 0.0 ! ! D12 D(19,1,15,17) 172.3324 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.4203 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 179.4705 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 179.8871 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) -0.2221 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) 0.1876 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) -179.3916 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) 179.8856 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) 0.3064 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -125.9519 -DE/DX = 0.0 ! ! D22 D(2,3,4,17) -2.9459 -DE/DX = 0.0 ! ! D23 D(2,3,4,18) 113.3462 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) 54.1548 -DE/DX = 0.0 ! ! D25 D(8,3,4,17) 177.1608 -DE/DX = 0.0 ! ! D26 D(8,3,4,18) -66.5471 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 0.0144 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) -179.7975 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) 179.9125 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) 0.1006 -DE/DX = 0.0 ! ! D31 D(3,4,17,15) -36.3306 -DE/DX = 0.0 ! ! D32 D(9,4,17,15) 88.5157 -DE/DX = 0.0 ! ! D33 D(18,4,17,15) -157.1737 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.1797 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.7429 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) -179.7585 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) 0.1641 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.1134 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.8258 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.9257 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.0135 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) -0.0309 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.9535 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) 179.9083 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) -0.0143 -DE/DX = 0.0 ! ! D46 D(1,15,17,4) 65.4873 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:32:14 2017.