Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8760. 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-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 -0.36561 0.6642 0.22651 C 0.90746 0.1055 0.34819 C 2.02709 0.93008 0.55247 C 1.85309 2.32657 0.61238 C 0.57229 2.87972 0.48635 C -0.53617 2.05122 0.30182 H -1.22929 0.01826 0.07383 H 1.0307 -0.97443 0.29251 H 0.43988 3.96025 0.53033 H -1.53082 2.48381 0.21113 O 4.55367 2.69668 -0.64375 S 5.22266 1.16022 -0.53728 O 6.29302 1.15985 0.46294 C 3.05905 3.20987 0.76148 H 2.86665 4.26603 0.48429 H 3.4859 3.17734 1.78242 C 3.37006 0.3288 0.74203 H 3.6024 0.25513 1.82794 H 3.42202 -0.71189 0.37152 Add virtual bond connecting atoms C14 and O11 Dist= 4.00D+00. The following ModRedundant input section has been read: B 11 14 F B 12 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,17) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,14) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.6792 estimate D2E/DX2 ! ! R14 R(11,14) 2.1147 Frozen ! ! R15 R(12,13) 1.465 estimate D2E/DX2 ! ! R16 R(12,17) 2.4 Frozen ! ! R17 R(14,15) 1.1087 estimate D2E/DX2 ! ! R18 R(14,16) 1.1071 estimate D2E/DX2 ! ! R19 R(17,18) 1.1129 estimate D2E/DX2 ! ! R20 R(17,19) 1.1059 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2151 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8754 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9095 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2984 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.7399 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9598 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3046 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.1273 estimate D2E/DX2 ! ! A9 A(4,3,17) 120.5441 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0404 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.2089 estimate D2E/DX2 ! ! A12 A(5,4,14) 120.7127 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2312 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9408 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.8279 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9004 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0518 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0469 estimate D2E/DX2 ! ! A19 A(12,11,14) 117.4844 estimate D2E/DX2 ! ! A20 A(11,12,13) 109.549 estimate D2E/DX2 ! ! A21 A(4,14,11) 111.0226 estimate D2E/DX2 ! ! A22 A(4,14,15) 113.3269 estimate D2E/DX2 ! ! A23 A(4,14,16) 112.5674 estimate D2E/DX2 ! ! A24 A(11,14,15) 100.8179 estimate D2E/DX2 ! ! A25 A(11,14,16) 109.4608 estimate D2E/DX2 ! ! A26 A(15,14,16) 108.9935 estimate D2E/DX2 ! ! A27 A(3,17,18) 109.906 estimate D2E/DX2 ! ! A28 A(3,17,19) 112.4025 estimate D2E/DX2 ! ! A29 A(18,17,19) 104.7615 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2515 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.75 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.6624 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.164 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6197 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.7199 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.4663 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.194 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9703 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 177.2569 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.5324 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -2.2404 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8266 estimate D2E/DX2 ! ! D14 D(2,3,4,14) -176.9463 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -177.393 estimate D2E/DX2 ! ! D16 D(17,3,4,14) 4.8341 estimate D2E/DX2 ! ! D17 D(2,3,17,18) -96.9497 estimate D2E/DX2 ! ! D18 D(2,3,17,19) 19.306 estimate D2E/DX2 ! ! D19 D(4,3,17,18) 81.2553 estimate D2E/DX2 ! ! D20 D(4,3,17,19) -162.4891 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0352 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.8403 estimate D2E/DX2 ! ! D23 D(14,4,5,6) 177.7741 estimate D2E/DX2 ! ! D24 D(14,4,5,9) -2.1014 estimate D2E/DX2 ! ! D25 D(3,4,14,11) 49.3056 estimate D2E/DX2 ! ! D26 D(3,4,14,15) 161.9305 estimate D2E/DX2 ! ! D27 D(3,4,14,16) -73.8034 estimate D2E/DX2 ! ! D28 D(5,4,14,11) -128.4519 estimate D2E/DX2 ! ! D29 D(5,4,14,15) -15.8269 estimate D2E/DX2 ! ! D30 D(5,4,14,16) 108.4391 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.7617 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 179.5779 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.1139 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.5464 estimate D2E/DX2 ! ! D35 D(14,11,12,13) -83.7054 estimate D2E/DX2 ! ! D36 D(12,11,14,4) -62.8827 estimate D2E/DX2 ! ! D37 D(12,11,14,15) 176.7643 estimate D2E/DX2 ! ! D38 D(12,11,14,16) 61.9962 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365608 0.664202 0.226509 2 6 0 0.907459 0.105502 0.348193 3 6 0 2.027090 0.930082 0.552471 4 6 0 1.853087 2.326574 0.612383 5 6 0 0.572287 2.879722 0.486354 6 6 0 -0.536168 2.051222 0.301821 7 1 0 -1.229286 0.018262 0.073826 8 1 0 1.030698 -0.974432 0.292515 9 1 0 0.439885 3.960250 0.530331 10 1 0 -1.530824 2.483808 0.211127 11 8 0 4.553674 2.696678 -0.643748 12 16 0 5.222658 1.160220 -0.537277 13 8 0 6.293020 1.159851 0.462940 14 6 0 3.059048 3.209875 0.761478 15 1 0 2.866648 4.266035 0.484287 16 1 0 3.485903 3.177336 1.782418 17 6 0 3.370064 0.328800 0.742034 18 1 0 3.602403 0.255127 1.827937 19 1 0 3.422021 -0.711888 0.371523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395583 0.000000 3 C 2.429392 1.405431 0.000000 4 C 2.799105 2.428409 1.408565 0.000000 5 C 2.419854 2.797807 2.433499 1.400823 0.000000 6 C 1.399495 2.423228 2.808927 2.425038 1.396115 7 H 1.089261 2.156054 3.415333 3.888364 3.406435 8 H 2.153868 1.088368 2.165075 3.416911 3.886157 9 H 3.406620 3.887272 3.420764 2.161659 1.089498 10 H 2.160771 3.408864 3.897349 3.411244 2.157678 11 O 5.393296 4.581815 3.306876 3.001335 4.142714 12 S 5.661989 4.529617 3.384105 3.746480 5.062653 13 O 6.681235 5.488997 4.273052 4.593102 5.973717 14 C 4.300571 3.799641 2.511190 1.502262 2.523623 15 H 4.846352 4.600758 3.440652 2.192082 2.680664 16 H 4.854980 4.259289 2.948060 2.181483 3.202735 17 C 3.785962 2.503876 1.483595 2.511798 3.794751 18 H 4.298491 3.078109 2.136349 2.971291 4.227286 19 H 4.032467 2.644181 2.162092 3.428093 4.586266 6 7 8 9 10 6 C 0.000000 7 H 2.159935 0.000000 8 H 3.407307 2.478063 0.000000 9 H 2.156220 4.305090 4.975611 0.000000 10 H 1.088438 2.487709 4.304352 2.483036 0.000000 11 O 5.217011 6.413381 5.173490 4.460755 6.147946 12 S 5.887448 6.580661 4.776801 5.644012 6.922537 13 O 6.889000 7.618381 5.681219 6.488911 7.939069 14 C 3.805173 5.389719 4.673602 2.734320 4.679421 15 H 4.064215 5.915127 5.556076 2.446386 4.752758 16 H 4.431406 5.927229 5.048269 3.385100 5.302592 17 C 4.291756 4.657999 2.715348 4.670995 5.380021 18 H 4.762642 5.145700 3.237747 5.041154 5.825042 19 H 4.827722 4.717669 2.406989 5.545018 5.896514 11 12 13 14 15 11 O 0.000000 12 S 1.679160 0.000000 13 O 2.571365 1.464960 0.000000 14 C 2.114695 3.251009 3.840612 0.000000 15 H 2.565424 4.029946 4.624809 1.108750 0.000000 16 H 2.693965 3.530730 3.700158 1.107060 1.803853 17 C 2.988004 2.400000 3.051592 2.897879 3.977648 18 H 3.602126 3.006435 3.149788 3.187963 4.293497 19 H 3.732256 2.751908 3.428469 3.957782 5.010077 16 17 18 19 16 H 0.000000 17 C 3.034794 0.000000 18 H 2.924885 1.112922 0.000000 19 H 4.137725 1.105898 1.757497 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 -3.145895 -0.964304 -0.292825 2 6 0 -1.877428 -1.493295 -0.050313 3 6 0 -0.801058 -0.642810 0.255199 4 6 0 -1.011799 0.749371 0.293643 5 6 0 -2.287429 1.272627 0.046100 6 6 0 -3.354438 0.418507 -0.238692 7 1 0 -3.976435 -1.630218 -0.523587 8 1 0 -1.724848 -2.570169 -0.090411 9 1 0 -2.448044 2.349868 0.073687 10 1 0 -4.345821 0.827889 -0.423795 11 8 0 1.785589 1.180058 -0.704925 12 16 0 2.476581 -0.340399 -0.530803 13 8 0 3.448072 -0.314717 0.565397 14 6 0 0.154333 1.660481 0.552109 15 1 0 -0.035300 2.711546 0.254403 16 1 0 0.484117 1.639170 1.608693 17 6 0 0.531592 -1.212667 0.571996 18 1 0 0.662613 -1.279506 1.675155 19 1 0 0.641874 -2.252372 0.211632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2858364 0.5594009 0.4830560 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 328.2260120294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.854126887959E-01 A.U. after 24 cycles NFock= 23 Conv=0.44D-08 -V/T= 1.0025 ********************************************************************** 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 -- -1.12499 -1.11222 -1.00603 -0.98748 -0.95800 Alpha occ. eigenvalues -- -0.89422 -0.84369 -0.78738 -0.75489 -0.72222 Alpha occ. eigenvalues -- -0.63361 -0.59579 -0.58148 -0.55826 -0.54240 Alpha occ. eigenvalues -- -0.53101 -0.51888 -0.51768 -0.49727 -0.48463 Alpha occ. eigenvalues -- -0.47010 -0.45936 -0.45035 -0.42611 -0.39383 Alpha occ. eigenvalues -- -0.37478 -0.37159 -0.35806 -0.30759 Alpha virt. eigenvalues -- -0.05778 -0.02200 0.00180 0.01504 0.03618 Alpha virt. eigenvalues -- 0.05222 0.08417 0.11515 0.13977 0.15905 Alpha virt. eigenvalues -- 0.16213 0.16742 0.17003 0.17438 0.17779 Alpha virt. eigenvalues -- 0.17899 0.19420 0.19811 0.20024 0.20896 Alpha virt. eigenvalues -- 0.21044 0.21658 0.21788 0.21971 0.22004 Alpha virt. eigenvalues -- 0.22328 0.24632 0.25925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.046028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.274624 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.775361 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.215713 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064291 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221687 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857638 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858269 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842942 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.699074 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.813378 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.646998 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.831068 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866823 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854292 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.617006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824701 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.854308 Mulliken charges: 1 1 C -0.046028 2 C -0.274624 3 C 0.224639 4 C -0.215713 5 C -0.064291 6 C -0.221687 7 H 0.142362 8 H 0.164200 9 H 0.141731 10 H 0.157058 11 O -0.699074 12 S 1.186622 13 O -0.646998 14 C 0.168932 15 H 0.133177 16 H 0.145708 17 C -0.617006 18 H 0.175299 19 H 0.145692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096334 2 C -0.110423 3 C 0.224639 4 C -0.215713 5 C 0.077441 6 C -0.064629 11 O -0.699074 12 S 1.186622 13 O -0.646998 14 C 0.447817 17 C -0.296016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6564 Y= -0.1058 Z= -0.6638 Tot= 4.7046 N-N= 3.282260120294D+02 E-N=-5.860434380343D+02 KE=-3.370999868765D+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 0.007151150 -0.008234681 0.000259464 2 6 -0.012698977 -0.001622294 -0.004709960 3 6 0.040141239 -0.005941141 0.002168412 4 6 0.046727433 0.014117358 -0.006838685 5 6 -0.010905509 0.002063594 -0.006413794 6 6 0.003732489 0.010675546 0.002175238 7 1 -0.000492969 -0.000238705 0.000128594 8 1 0.000423218 -0.000012658 0.000016185 9 1 -0.000470480 0.000301109 -0.000101820 10 1 0.000170611 0.000035131 0.000399271 11 8 -0.030236817 -0.038969334 0.047313568 12 16 -0.066387397 0.052703737 0.051648806 13 8 -0.010807337 -0.006738477 -0.011939799 14 6 -0.017989249 -0.009776012 -0.011466228 15 1 0.014250686 -0.011399361 -0.011895192 16 1 0.018621300 -0.011371452 -0.019451979 17 6 0.003679766 -0.008814246 -0.014253544 18 1 0.011558370 0.012241205 -0.017025660 19 1 0.003532474 0.010980682 -0.000012878 ------------------------------------------------------------------- Cartesian Forces: Max 0.066387397 RMS 0.019820718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084784088 RMS 0.016930046 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00285 0.00983 0.01237 0.01541 0.01572 Eigenvalues --- 0.01820 0.02071 0.02088 0.02104 0.02117 Eigenvalues --- 0.02118 0.02129 0.02514 0.05514 0.06841 Eigenvalues --- 0.07810 0.11678 0.13935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22467 0.23184 0.24479 0.24988 0.24990 Eigenvalues --- 0.25000 0.31974 0.32293 0.32733 0.32913 Eigenvalues --- 0.33038 0.34086 0.34871 0.34898 0.34994 Eigenvalues --- 0.35002 0.38519 0.41078 0.41526 0.44720 Eigenvalues --- 0.45319 0.45847 0.46189 0.895581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.05775939D-02 EMin= 2.84570331D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.06898971 RMS(Int)= 0.00495262 Iteration 2 RMS(Cart)= 0.00586775 RMS(Int)= 0.00189095 Iteration 3 RMS(Cart)= 0.00003193 RMS(Int)= 0.00189074 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00189074 Iteration 1 RMS(Cart)= 0.00019069 RMS(Int)= 0.00002532 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00002585 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00623 0.00000 -0.01021 -0.01007 2.62720 R2 2.64466 0.00512 0.00000 0.00695 0.00713 2.65179 R3 2.05841 0.00051 0.00000 0.00103 0.00103 2.05943 R4 2.65588 0.00921 0.00000 0.01537 0.01532 2.67120 R5 2.05672 0.00006 0.00000 0.00012 0.00012 2.05684 R6 2.66180 0.01851 0.00000 0.03110 0.03061 2.69241 R7 2.80359 -0.02330 0.00000 -0.04733 -0.04697 2.75662 R8 2.64717 0.00910 0.00000 0.01493 0.01479 2.66196 R9 2.83886 -0.03707 0.00000 -0.07986 -0.08059 2.75827 R10 2.63828 -0.00793 0.00000 -0.01293 -0.01288 2.62540 R11 2.05885 0.00035 0.00000 0.00070 0.00070 2.05956 R12 2.05685 -0.00018 0.00000 -0.00035 -0.00035 2.05650 R13 3.17315 -0.07298 0.00000 -0.13381 -0.13365 3.03950 R14 3.99620 -0.08478 0.00000 0.00000 0.00000 3.99620 R15 2.76837 -0.01605 0.00000 -0.01355 -0.01355 2.75482 R16 4.53534 -0.06212 0.00000 0.00000 0.00000 4.53534 R17 2.09523 -0.01036 0.00000 -0.02190 -0.02190 2.07333 R18 2.09204 -0.01042 0.00000 -0.02194 -0.02194 2.07010 R19 2.10312 -0.01501 0.00000 -0.03211 -0.03211 2.07101 R20 2.08984 -0.01016 0.00000 -0.02132 -0.02132 2.06853 A1 2.09815 0.00204 0.00000 0.00237 0.00242 2.10057 A2 2.09222 -0.00092 0.00000 -0.00079 -0.00082 2.09140 A3 2.09282 -0.00112 0.00000 -0.00158 -0.00160 2.09122 A4 2.09960 0.00417 0.00000 0.01185 0.01166 2.11126 A5 2.08986 -0.00165 0.00000 -0.00428 -0.00419 2.08567 A6 2.09369 -0.00252 0.00000 -0.00756 -0.00747 2.08623 A7 2.08226 -0.00735 0.00000 -0.01693 -0.01688 2.06537 A8 2.09662 -0.01324 0.00000 -0.03627 -0.03544 2.06117 A9 2.10389 0.02058 0.00000 0.05311 0.05223 2.15613 A10 2.09510 -0.00265 0.00000 -0.00405 -0.00355 2.09155 A11 2.08059 0.02186 0.00000 0.05627 0.05415 2.13474 A12 2.10683 -0.01915 0.00000 -0.05151 -0.05008 2.05675 A13 2.09843 0.00299 0.00000 0.00820 0.00781 2.10624 A14 2.09336 -0.00104 0.00000 -0.00237 -0.00221 2.09115 A15 2.09139 -0.00195 0.00000 -0.00581 -0.00565 2.08574 A16 2.09266 0.00080 0.00000 -0.00139 -0.00144 2.09122 A17 2.09530 -0.00025 0.00000 0.00126 0.00128 2.09658 A18 2.09521 -0.00055 0.00000 0.00015 0.00017 2.09539 A19 2.05049 -0.02591 0.00000 -0.06998 -0.07256 1.97793 A20 1.91199 0.01901 0.00000 0.05055 0.05055 1.96254 A21 1.93771 -0.00612 0.00000 -0.03648 -0.03781 1.89990 A22 1.97793 0.01082 0.00000 0.05816 0.05363 2.03156 A23 1.96467 0.01515 0.00000 0.07158 0.06634 2.03101 A24 1.75961 -0.01233 0.00000 -0.07459 -0.07227 1.68734 A25 1.91045 -0.01624 0.00000 -0.09298 -0.09135 1.81910 A26 1.90230 0.00489 0.00000 0.05433 0.04543 1.94773 A27 1.91822 0.01984 0.00000 0.09517 0.09087 2.00909 A28 1.96179 0.00684 0.00000 0.04488 0.04055 2.00235 A29 1.82843 0.00189 0.00000 0.04580 0.03892 1.86735 D1 0.00439 0.00019 0.00000 0.00141 0.00153 0.00592 D2 3.13723 0.00033 0.00000 0.00222 0.00234 3.13957 D3 -3.13570 0.00017 0.00000 0.00182 0.00184 -3.13386 D4 -0.00286 0.00032 0.00000 0.00263 0.00265 -0.00021 D5 0.01082 -0.00013 0.00000 -0.00127 -0.00131 0.00951 D6 -3.13670 0.00023 0.00000 0.00251 0.00237 -3.13433 D7 -3.13228 -0.00012 0.00000 -0.00169 -0.00162 -3.13390 D8 0.00339 0.00024 0.00000 0.00210 0.00206 0.00545 D9 -0.01693 0.00040 0.00000 0.00406 0.00401 -0.01293 D10 3.09372 0.00046 0.00000 0.00163 0.00184 3.09556 D11 3.13343 0.00025 0.00000 0.00324 0.00318 3.13661 D12 -0.03910 0.00031 0.00000 0.00081 0.00101 -0.03809 D13 0.01443 -0.00092 0.00000 -0.00951 -0.00958 0.00485 D14 -3.08829 -0.00226 0.00000 -0.02925 -0.02983 -3.11812 D15 -3.09609 -0.00037 0.00000 -0.00544 -0.00562 -3.10171 D16 0.08437 -0.00170 0.00000 -0.02518 -0.02586 0.05851 D17 -1.69209 -0.01519 0.00000 -0.14769 -0.15017 -1.84227 D18 0.33695 0.00397 0.00000 -0.00289 -0.00052 0.33643 D19 1.41817 -0.01563 0.00000 -0.15143 -0.15380 1.26437 D20 -2.83597 0.00352 0.00000 -0.00663 -0.00415 -2.84012 D21 0.00061 0.00085 0.00000 0.00946 0.00974 0.01035 D22 -3.13881 -0.00039 0.00000 -0.00359 -0.00332 3.14106 D23 3.10274 0.00314 0.00000 0.03195 0.03140 3.13415 D24 -0.03668 0.00190 0.00000 0.01891 0.01834 -0.01833 D25 0.86054 0.00282 0.00000 0.04074 0.03954 0.90008 D26 2.82622 -0.00987 0.00000 -0.04008 -0.04361 2.78262 D27 -1.28811 0.01755 0.00000 0.13718 0.14036 -1.14775 D28 -2.24191 0.00110 0.00000 0.01975 0.01867 -2.22324 D29 -0.27623 -0.01159 0.00000 -0.06107 -0.06447 -0.34071 D30 1.89262 0.01582 0.00000 0.11619 0.11949 2.01211 D31 -0.01329 -0.00036 0.00000 -0.00412 -0.00431 -0.01761 D32 3.13423 -0.00072 0.00000 -0.00791 -0.00799 3.12624 D33 3.12613 0.00088 0.00000 0.00891 0.00871 3.13484 D34 -0.00954 0.00052 0.00000 0.00513 0.00503 -0.00450 D35 -1.46094 0.00081 0.00000 0.00972 0.00972 -1.45122 D36 -1.09751 -0.00111 0.00000 -0.01003 -0.00962 -1.10713 D37 3.08512 -0.00406 0.00000 -0.01967 -0.01859 3.06653 D38 1.08204 0.00239 0.00000 -0.01044 -0.01094 1.07110 Item Value Threshold Converged? Maximum Force 0.072973 0.000450 NO RMS Force 0.012782 0.000300 NO Maximum Displacement 0.222239 0.001800 NO RMS Displacement 0.070511 0.001200 NO Predicted change in Energy=-2.899315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352205 0.671554 0.229898 2 6 0 0.907233 0.096681 0.356939 3 6 0 2.055272 0.896928 0.556202 4 6 0 1.892957 2.311469 0.607930 5 6 0 0.609725 2.875276 0.467461 6 6 0 -0.504997 2.065155 0.290678 7 1 0 -1.225748 0.036482 0.084012 8 1 0 1.009503 -0.985899 0.309570 9 1 0 0.485929 3.957349 0.507588 10 1 0 -1.493434 2.510816 0.197553 11 8 0 4.502757 2.752052 -0.653983 12 16 0 5.120270 1.277824 -0.474003 13 8 0 6.180156 1.236618 0.526042 14 6 0 3.021757 3.220501 0.780985 15 1 0 2.863818 4.259757 0.466717 16 1 0 3.548712 3.164846 1.739752 17 6 0 3.337243 0.225573 0.739909 18 1 0 3.718554 0.224253 1.767363 19 1 0 3.366549 -0.810011 0.386504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390253 0.000000 3 C 2.439920 1.413539 0.000000 4 C 2.805884 2.437199 1.424763 0.000000 5 C 2.416224 2.796662 2.451804 1.408650 0.000000 6 C 1.403269 2.423567 2.826700 2.431359 1.389301 7 H 1.089806 2.151214 3.424678 3.895687 3.402168 8 H 2.146566 1.088431 2.167832 3.426682 3.885026 9 H 3.402357 3.886509 3.439677 2.167652 1.089870 10 H 2.164795 3.408322 3.914918 3.416986 2.151502 11 O 5.355405 4.582657 3.300941 2.932165 4.053210 12 S 5.550767 4.453677 3.255859 3.557323 4.876804 13 O 6.563440 5.397386 4.138958 4.420643 5.806749 14 C 4.264322 3.795955 2.526581 1.459614 2.456700 15 H 4.824322 4.601247 3.459823 2.181361 2.645321 16 H 4.869632 4.278226 2.962196 2.179632 3.215621 17 C 3.751138 2.463377 1.458738 2.540540 3.812415 18 H 4.374352 3.147871 2.164696 3.005588 4.287480 19 H 4.006081 2.621297 2.159139 3.458922 4.603039 6 7 8 9 10 6 C 0.000000 7 H 2.162800 0.000000 8 H 3.406317 2.468297 0.000000 9 H 2.146948 4.299122 4.974841 0.000000 10 H 1.088253 2.491360 4.301658 2.471125 0.000000 11 O 5.142160 6.382376 5.206106 4.351654 6.061156 12 S 5.731340 6.490320 4.757818 5.442471 6.761090 13 O 6.740412 7.515526 5.632238 6.310859 7.785594 14 C 3.743424 5.353974 4.686705 2.654828 4.607710 15 H 4.024448 5.891270 5.565976 2.397390 4.702860 16 H 4.443163 5.943366 5.071655 3.395133 5.313132 17 C 4.283536 4.613767 2.659179 4.702140 5.371399 18 H 4.838171 5.226380 3.305841 5.096362 5.904024 19 H 4.823342 4.679449 2.364851 5.571387 5.889230 11 12 13 14 15 11 O 0.000000 12 S 1.608435 0.000000 13 O 2.550033 1.457789 0.000000 14 C 2.114695 3.122939 3.738486 0.000000 15 H 2.493042 3.855963 4.487871 1.097161 0.000000 16 H 2.609706 3.306260 3.480755 1.095451 1.813430 17 C 3.111985 2.400000 3.024914 3.011779 4.071045 18 H 3.587151 2.845793 2.936877 3.230475 4.325221 19 H 3.880963 2.859207 3.482032 4.064421 5.095264 16 17 18 19 16 H 0.000000 17 C 3.111869 0.000000 18 H 2.945623 1.095929 0.000000 19 H 4.202850 1.094617 1.760789 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 -3.129623 -0.900554 -0.293520 2 6 0 -1.885240 -1.480487 -0.074451 3 6 0 -0.758057 -0.687110 0.238764 4 6 0 -0.924276 0.726174 0.309128 5 6 0 -2.191241 1.295394 0.074431 6 6 0 -3.287112 0.491569 -0.213820 7 1 0 -3.987776 -1.530523 -0.526734 8 1 0 -1.779252 -2.561886 -0.137895 9 1 0 -2.318072 2.376491 0.128842 10 1 0 -4.264285 0.941053 -0.379322 11 8 0 1.782201 1.190722 -0.718866 12 16 0 2.382567 -0.288365 -0.521567 13 8 0 3.354768 -0.354371 0.562692 14 6 0 0.185925 1.628942 0.597115 15 1 0 0.054826 2.675400 0.294627 16 1 0 0.630543 1.550410 1.595194 17 6 0 0.504032 -1.364836 0.513962 18 1 0 0.797749 -1.390351 1.569490 19 1 0 0.563000 -2.392119 0.140598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2554794 0.5858302 0.5005346 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 330.1251026442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.015753 -0.002156 0.006068 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.537238287552E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 1.0016 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 0.008587877 -0.011585217 -0.000050416 2 6 -0.016660025 0.000000931 -0.008033368 3 6 0.031215835 -0.002593864 0.007934563 4 6 0.036528934 0.003690289 -0.002471693 5 6 -0.016270290 -0.000655083 -0.008462879 6 6 0.004018198 0.013335562 0.001920534 7 1 -0.000711723 0.000031400 0.000409338 8 1 0.000676095 -0.000352209 0.000258883 9 1 0.000166320 0.000562603 -0.000237344 10 1 -0.000241807 -0.000420678 0.000386263 11 8 -0.029411623 -0.036161631 0.046309772 12 16 -0.046612308 0.031513052 0.028943619 13 8 -0.007993380 -0.005277397 -0.006613371 14 6 -0.003870829 -0.010108347 -0.012795693 15 1 0.008475688 -0.005866741 -0.007372681 16 1 0.015578256 -0.008984726 -0.015010733 17 6 0.005544203 0.015795320 -0.012152654 18 1 0.006667450 0.009303203 -0.010923265 19 1 0.004313128 0.007773533 -0.002038876 ------------------------------------------------------------------- Cartesian Forces: Max 0.046612308 RMS 0.015499166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062073414 RMS 0.012302311 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.17D-02 DEPred=-2.90D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 5.0454D-01 1.2611D+00 Trust test= 1.09D+00 RLast= 4.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.01026 0.01179 0.01541 0.01566 Eigenvalues --- 0.01859 0.02072 0.02086 0.02104 0.02117 Eigenvalues --- 0.02118 0.02128 0.02348 0.03883 0.05459 Eigenvalues --- 0.08147 0.11382 0.13584 0.15742 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.21034 Eigenvalues --- 0.22003 0.22537 0.23246 0.24484 0.24991 Eigenvalues --- 0.26479 0.32183 0.32371 0.32648 0.32867 Eigenvalues --- 0.33042 0.34870 0.34898 0.34993 0.35000 Eigenvalues --- 0.35223 0.36927 0.41515 0.42365 0.45143 Eigenvalues --- 0.45742 0.46073 0.51400 0.892221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.07946404D-02 EMin= 2.95614154D-03 Quartic linear search produced a step of 1.69766. Iteration 1 RMS(Cart)= 0.14504546 RMS(Int)= 0.05453615 Iteration 2 RMS(Cart)= 0.07461161 RMS(Int)= 0.01794496 Iteration 3 RMS(Cart)= 0.00514377 RMS(Int)= 0.01740879 Iteration 4 RMS(Cart)= 0.00015333 RMS(Int)= 0.01740860 Iteration 5 RMS(Cart)= 0.00000708 RMS(Int)= 0.01740860 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.01740860 Iteration 1 RMS(Cart)= 0.00168334 RMS(Int)= 0.00025781 Iteration 2 RMS(Cart)= 0.00009861 RMS(Int)= 0.00026479 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00026562 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00026567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62720 -0.00705 -0.01710 -0.02052 -0.03674 2.59046 R2 2.65179 0.00891 0.01211 0.03203 0.04544 2.69724 R3 2.05943 0.00050 0.00175 0.00174 0.00348 2.06292 R4 2.67120 0.01049 0.02601 0.03145 0.05710 2.72830 R5 2.05684 0.00040 0.00020 0.00213 0.00234 2.05917 R6 2.69241 -0.00390 0.05196 -0.05010 -0.00261 2.68980 R7 2.75662 -0.02457 -0.07974 -0.09119 -0.16943 2.58719 R8 2.66196 0.01222 0.02511 0.03919 0.06342 2.72538 R9 2.75827 -0.02484 -0.13682 -0.06913 -0.21111 2.54716 R10 2.62540 -0.00683 -0.02186 -0.01649 -0.03792 2.58748 R11 2.05956 0.00053 0.00119 0.00226 0.00346 2.06301 R12 2.05650 0.00001 -0.00059 0.00044 -0.00015 2.05635 R13 3.03950 -0.05181 -0.22689 -0.12882 -0.35362 2.68588 R14 3.99620 -0.06207 0.00000 0.00000 0.00000 3.99620 R15 2.75482 -0.01020 -0.02301 -0.01020 -0.03321 2.72161 R16 4.53534 -0.05369 0.00000 0.00000 0.00000 4.53534 R17 2.07333 -0.00467 -0.03718 -0.00516 -0.04234 2.03100 R18 2.07010 -0.00519 -0.03724 -0.00808 -0.04532 2.02478 R19 2.07101 -0.00793 -0.05451 -0.01461 -0.06912 2.00188 R20 2.06853 -0.00658 -0.03619 -0.01683 -0.05302 2.01551 A1 2.10057 0.00077 0.00410 0.00190 0.00620 2.10677 A2 2.09140 0.00006 -0.00139 0.00336 0.00186 2.09326 A3 2.09122 -0.00083 -0.00271 -0.00528 -0.00810 2.08311 A4 2.11126 0.00061 0.01980 -0.00872 0.00957 2.12084 A5 2.08567 0.00038 -0.00711 0.00995 0.00352 2.08918 A6 2.08623 -0.00100 -0.01268 -0.00140 -0.01347 2.07276 A7 2.06537 -0.00100 -0.02866 0.01081 -0.01762 2.04775 A8 2.06117 0.00589 -0.06017 0.08307 0.02892 2.09010 A9 2.15613 -0.00488 0.08868 -0.09326 -0.01091 2.14522 A10 2.09155 -0.00053 -0.00602 0.00309 0.00046 2.09201 A11 2.13474 -0.00148 0.09193 -0.07427 0.00392 2.13866 A12 2.05675 0.00201 -0.08502 0.07080 -0.00426 2.05249 A13 2.10624 0.00019 0.01326 -0.00712 0.00356 2.10981 A14 2.09115 -0.00030 -0.00376 -0.00033 -0.00293 2.08822 A15 2.08574 0.00011 -0.00959 0.00750 -0.00093 2.08482 A16 2.09122 -0.00006 -0.00244 -0.00044 -0.00316 2.08805 A17 2.09658 -0.00043 0.00217 -0.00521 -0.00291 2.09367 A18 2.09539 0.00048 0.00030 0.00563 0.00606 2.10145 A19 1.97793 0.00804 -0.12318 0.12601 -0.01831 1.95962 A20 1.96254 0.01467 0.08581 0.05760 0.14342 2.10596 A21 1.89990 -0.00613 -0.06419 -0.06260 -0.12855 1.77135 A22 2.03156 0.00629 0.09105 0.04887 0.08144 2.11300 A23 2.03101 0.01005 0.11262 0.06935 0.11807 2.14908 A24 1.68734 -0.00818 -0.12269 -0.07555 -0.17053 1.51681 A25 1.81910 -0.01052 -0.15509 -0.08945 -0.22419 1.59491 A26 1.94773 0.00172 0.07713 0.05079 0.05409 2.00181 A27 2.00909 0.00909 0.15426 0.05166 0.15169 2.16077 A28 2.00235 0.00710 0.06884 0.08063 0.09478 2.09712 A29 1.86735 0.00148 0.06608 0.06320 0.06927 1.93662 D1 0.00592 0.00047 0.00259 0.01405 0.01748 0.02340 D2 3.13957 -0.00034 0.00398 -0.01087 -0.00550 3.13407 D3 -3.13386 0.00080 0.00312 0.02283 0.02594 -3.10793 D4 -0.00021 -0.00001 0.00450 -0.00208 0.00295 0.00274 D5 0.00951 0.00038 -0.00222 0.01243 0.00967 0.01918 D6 -3.13433 0.00018 0.00402 0.00256 0.00585 -3.12849 D7 -3.13390 0.00005 -0.00275 0.00366 0.00127 -3.13262 D8 0.00545 -0.00014 0.00350 -0.00621 -0.00255 0.00290 D9 -0.01293 -0.00097 0.00681 -0.03475 -0.02740 -0.04032 D10 3.09556 -0.00064 0.00313 -0.01661 -0.01054 3.08503 D11 3.13661 -0.00017 0.00540 -0.00988 -0.00470 3.13191 D12 -0.03809 0.00016 0.00172 0.00826 0.01216 -0.02593 D13 0.00485 0.00068 -0.01626 0.02960 0.01153 0.01638 D14 -3.11812 0.00072 -0.05064 0.05328 0.00142 -3.11670 D15 -3.10171 0.00011 -0.00953 0.00668 -0.00671 -3.10841 D16 0.05851 0.00015 -0.04391 0.03036 -0.01682 0.04169 D17 -1.84227 -0.01199 -0.25494 -0.16823 -0.43505 -2.27731 D18 0.33643 0.00449 -0.00089 0.03900 0.04758 0.38401 D19 1.26437 -0.01155 -0.26111 -0.14671 -0.41728 0.84709 D20 -2.84012 0.00493 -0.00705 0.06053 0.06534 -2.77478 D21 0.01035 0.00013 0.01654 -0.00398 0.01456 0.02491 D22 3.14106 -0.00007 -0.00563 0.00158 -0.00269 3.13837 D23 3.13415 0.00006 0.05331 -0.02811 0.02426 -3.12478 D24 -0.01833 -0.00015 0.03114 -0.02255 0.00701 -0.01132 D25 0.90008 0.00420 0.06713 0.12071 0.17490 1.07498 D26 2.78262 -0.00648 -0.07403 0.01350 -0.07863 2.70399 D27 -1.14775 0.01581 0.23829 0.23738 0.48915 -0.65860 D28 -2.22324 0.00427 0.03170 0.14458 0.16496 -2.05828 D29 -0.34071 -0.00641 -0.10946 0.03738 -0.08857 -0.42928 D30 2.01211 0.01587 0.20286 0.26126 0.47921 2.49132 D31 -0.01761 -0.00067 -0.00732 -0.01727 -0.02540 -0.04301 D32 3.12624 -0.00047 -0.01357 -0.00739 -0.02155 3.10468 D33 3.13484 -0.00046 0.01479 -0.02276 -0.00817 3.12667 D34 -0.00450 -0.00026 0.00854 -0.01289 -0.00432 -0.00883 D35 -1.45122 0.00448 0.01650 0.14162 0.15811 -1.29311 D36 -1.10713 -0.00004 -0.01634 0.03413 0.01727 -1.08986 D37 3.06653 -0.00111 -0.03156 0.03654 0.01340 3.07993 D38 1.07110 0.00233 -0.01857 0.02946 0.00764 1.07874 Item Value Threshold Converged? Maximum Force 0.051843 0.000450 NO RMS Force 0.008698 0.000300 NO Maximum Displacement 0.860375 0.001800 NO RMS Displacement 0.209845 0.001200 NO Predicted change in Energy=-4.650258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270514 0.663555 0.141258 2 6 0 0.959005 0.095699 0.353272 3 6 0 2.116494 0.898362 0.670103 4 6 0 1.942724 2.310675 0.704613 5 6 0 0.642924 2.880755 0.448695 6 6 0 -0.439284 2.079639 0.200007 7 1 0 -1.134902 0.029753 -0.065685 8 1 0 1.067785 -0.987720 0.311479 9 1 0 0.512999 3.964270 0.479049 10 1 0 -1.423216 2.516647 0.041830 11 8 0 4.266210 2.750922 -0.648919 12 16 0 4.735697 1.409474 -0.634276 13 8 0 5.724866 0.987923 0.323879 14 6 0 2.957557 3.159895 0.961082 15 1 0 2.934149 4.174756 0.608080 16 1 0 3.729053 2.951917 1.674935 17 6 0 3.312438 0.289190 0.940303 18 1 0 3.909709 0.512439 1.786264 19 1 0 3.500359 -0.700926 0.591147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370813 0.000000 3 C 2.456140 1.443756 0.000000 4 C 2.815812 2.448931 1.423381 0.000000 5 C 2.417615 2.804558 2.479982 1.442208 0.000000 6 C 1.427315 2.432020 2.854542 2.445806 1.369235 7 H 1.091649 2.136428 3.444916 3.907396 3.399038 8 H 2.132306 1.089668 2.187626 3.435037 3.894153 9 H 3.409210 3.896227 3.465182 2.197582 1.091699 10 H 2.184619 3.410713 3.942476 3.436751 2.137065 11 O 5.056021 4.358004 3.129389 2.724785 3.788115 12 S 5.120547 4.118818 2.970331 3.225754 4.481996 13 O 6.006925 4.848747 3.626049 4.024826 5.424437 14 C 4.162243 3.708495 2.430347 1.347901 2.387045 15 H 4.776643 4.539254 3.377449 2.113537 2.636201 16 H 4.856471 4.192605 2.797699 2.131593 3.321585 17 C 3.690009 2.433246 1.369080 2.453175 3.752891 18 H 4.494792 3.306629 2.147178 2.876222 4.250870 19 H 4.035306 2.673888 2.116374 3.392469 4.584067 6 7 8 9 10 6 C 0.000000 7 H 2.180942 0.000000 8 H 3.419411 2.455470 0.000000 9 H 2.129916 4.300318 4.985787 0.000000 10 H 1.088172 2.505858 4.307944 2.456766 0.000000 11 O 4.828351 6.075931 5.012956 4.102574 5.735990 12 S 5.284466 6.057298 4.482697 5.059413 6.294058 13 O 6.261304 6.937310 5.058826 6.003854 7.315163 14 C 3.644820 5.253595 4.603904 2.618251 4.522163 15 H 3.992003 5.847408 5.497494 2.433705 4.696444 16 H 4.506808 5.935222 4.945917 3.577430 5.422395 17 C 4.222459 4.567072 2.657891 4.642825 5.309918 18 H 4.887338 5.395443 3.535818 5.016133 5.958187 19 H 4.837905 4.738245 2.465336 5.540843 5.907294 11 12 13 14 15 11 O 0.000000 12 S 1.421308 0.000000 13 O 2.486399 1.440215 0.000000 14 C 2.114695 2.961575 3.575121 0.000000 15 H 2.319857 3.526445 4.245559 1.074756 0.000000 16 H 2.393581 2.953797 3.109001 1.071470 1.807039 17 C 3.081466 2.400000 2.586119 2.892632 3.918047 18 H 3.326863 2.710340 2.378959 2.931986 3.968929 19 H 3.746939 2.735235 2.805722 3.916303 4.908479 16 17 18 19 16 H 0.000000 17 C 2.793450 0.000000 18 H 2.448689 1.059351 0.000000 19 H 3.817088 1.066562 1.751608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924807 -0.925386 -0.403295 2 6 0 -1.718593 -1.495957 -0.089246 3 6 0 -0.604155 -0.700796 0.369206 4 6 0 -0.790444 0.708809 0.434976 5 6 0 -2.062223 1.282893 0.070324 6 6 0 -3.108563 0.487155 -0.312792 7 1 0 -3.759761 -1.554605 -0.717352 8 1 0 -1.598560 -2.576848 -0.157384 9 1 0 -2.202155 2.364206 0.124977 10 1 0 -4.074868 0.925943 -0.553290 11 8 0 1.653291 1.204547 -0.663596 12 16 0 2.128413 -0.134911 -0.648491 13 8 0 3.020035 -0.586308 0.388558 14 6 0 0.187745 1.552109 0.820760 15 1 0 0.192512 2.578643 0.502475 16 1 0 0.885647 1.321951 1.600509 17 6 0 0.563138 -1.314818 0.736332 18 1 0 1.071475 -1.119273 1.644946 19 1 0 0.791913 -2.291397 0.373687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1752268 0.6761481 0.5758446 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 338.5208244969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.018662 -0.006149 -0.002431 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.207451634142E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 1.0006 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 0.011194120 -0.016992395 0.001349980 2 6 -0.021056567 -0.001782689 -0.015025202 3 6 -0.002368905 -0.018635736 0.011362085 4 6 -0.019471774 0.007335267 0.003353403 5 6 -0.025004858 -0.004564558 -0.013094875 6 6 0.007094718 0.017661201 0.001153599 7 1 -0.000557132 0.001688373 0.000620781 8 1 0.001738791 0.000474662 0.000626881 9 1 0.002819297 -0.000572157 0.000558121 10 1 -0.000611938 -0.001981996 0.000305544 11 8 -0.020152581 0.029845745 0.001126604 12 16 0.013469561 -0.032833495 0.018387763 13 8 0.011308295 -0.001934299 -0.009093724 14 6 0.022439786 0.022072649 0.004404491 15 1 -0.000458594 0.009624094 0.003143127 16 1 0.012486172 -0.003600095 -0.002760300 17 6 -0.006766850 -0.004863739 -0.010862465 18 1 0.013364371 0.010813731 0.002751464 19 1 0.000534088 -0.011754562 0.001692723 ------------------------------------------------------------------- Cartesian Forces: Max 0.032833495 RMS 0.012028452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.044622052 RMS 0.010151455 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.30D-02 DEPred=-4.65D-02 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 8.4853D-01 3.4763D+00 Trust test= 7.09D-01 RLast= 1.16D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00857 0.01251 0.01502 0.01562 Eigenvalues --- 0.01868 0.02028 0.02077 0.02096 0.02107 Eigenvalues --- 0.02117 0.02120 0.02131 0.03638 0.04722 Eigenvalues --- 0.10203 0.11798 0.12426 0.15807 0.15993 Eigenvalues --- 0.15997 0.16000 0.16011 0.16085 0.20973 Eigenvalues --- 0.21995 0.22603 0.23213 0.24524 0.24998 Eigenvalues --- 0.30208 0.32179 0.32630 0.32865 0.32942 Eigenvalues --- 0.33434 0.34873 0.34898 0.34989 0.34998 Eigenvalues --- 0.35029 0.37451 0.41537 0.43466 0.45690 Eigenvalues --- 0.46025 0.48817 0.52071 0.891501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.61347449D-02 EMin= 2.37969747D-03 Quartic linear search produced a step of -0.14440. Iteration 1 RMS(Cart)= 0.13170805 RMS(Int)= 0.02818476 Iteration 2 RMS(Cart)= 0.05039734 RMS(Int)= 0.00562315 Iteration 3 RMS(Cart)= 0.00673500 RMS(Int)= 0.00177875 Iteration 4 RMS(Cart)= 0.00007718 RMS(Int)= 0.00177817 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00177817 Iteration 1 RMS(Cart)= 0.00059449 RMS(Int)= 0.00008006 Iteration 2 RMS(Cart)= 0.00003119 RMS(Int)= 0.00008202 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00008223 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59046 -0.01112 0.00530 -0.02919 -0.02357 2.56689 R2 2.69724 0.01169 -0.00656 0.03120 0.02506 2.72230 R3 2.06292 -0.00066 -0.00050 0.00005 -0.00045 2.06247 R4 2.72830 0.01259 -0.00825 0.03846 0.03013 2.75844 R5 2.05917 -0.00032 -0.00034 0.00039 0.00006 2.05923 R6 2.68980 0.02732 0.00038 0.03292 0.03184 2.72164 R7 2.58719 0.00822 0.02447 -0.04550 -0.02011 2.56708 R8 2.72538 0.01541 -0.00916 0.04540 0.03592 2.76130 R9 2.54716 0.04462 0.03048 0.01921 0.04770 2.59486 R10 2.58748 -0.00784 0.00548 -0.02409 -0.01849 2.56899 R11 2.06301 -0.00089 -0.00050 -0.00028 -0.00078 2.06224 R12 2.05635 -0.00029 0.00002 -0.00047 -0.00045 2.05590 R13 2.68588 0.04204 0.05106 -0.04850 0.00291 2.68879 R14 3.99620 -0.00703 0.00000 0.00000 0.00000 3.99620 R15 2.72161 0.00228 0.00480 -0.00896 -0.00416 2.71745 R16 4.53534 0.00374 0.00000 0.00000 0.00000 4.53534 R17 2.03100 0.00807 0.00611 0.00279 0.00890 2.03990 R18 2.02478 0.00785 0.00654 0.00108 0.00762 2.03240 R19 2.00188 0.01201 0.00998 0.00175 0.01173 2.01361 R20 2.01551 0.01045 0.00766 0.00239 0.01005 2.02556 A1 2.10677 0.00241 -0.00090 0.00300 0.00215 2.10892 A2 2.09326 0.00050 -0.00027 0.00631 0.00599 2.09925 A3 2.08311 -0.00290 0.00117 -0.00922 -0.00810 2.07502 A4 2.12084 0.00064 -0.00138 0.00278 0.00102 2.12186 A5 2.08918 0.00168 -0.00051 0.00844 0.00815 2.09734 A6 2.07276 -0.00230 0.00194 -0.01127 -0.00914 2.06362 A7 2.04775 0.00023 0.00254 0.00098 0.00320 2.05096 A8 2.09010 0.00322 -0.00418 0.02277 0.01997 2.11007 A9 2.14522 -0.00337 0.00158 -0.02275 -0.02416 2.12106 A10 2.09201 -0.01038 -0.00007 -0.02215 -0.02087 2.07114 A11 2.13866 0.00537 -0.00057 0.00851 0.00237 2.14102 A12 2.05249 0.00498 0.00062 0.01341 0.01772 2.07021 A13 2.10981 0.00302 -0.00051 0.00920 0.00773 2.11753 A14 2.08822 -0.00440 0.00042 -0.01551 -0.01465 2.07357 A15 2.08482 0.00136 0.00013 0.00590 0.00647 2.09129 A16 2.08805 0.00404 0.00046 0.00517 0.00548 2.09353 A17 2.09367 -0.00409 0.00042 -0.01163 -0.01114 2.08253 A18 2.10145 0.00005 -0.00087 0.00647 0.00567 2.10711 A19 1.95962 0.01064 0.00264 0.05117 0.04741 2.00703 A20 2.10596 0.01361 -0.02071 0.07885 0.05814 2.16410 A21 1.77135 -0.00474 0.01856 -0.04858 -0.03727 1.73408 A22 2.11300 -0.00698 -0.01176 -0.01492 -0.02121 2.09180 A23 2.14908 0.01033 -0.01705 0.06572 0.05132 2.20040 A24 1.51681 0.01090 0.02462 -0.02046 0.00715 1.52396 A25 1.59491 -0.01050 0.03237 -0.12895 -0.09505 1.49986 A26 2.00181 -0.00247 -0.00781 -0.00984 -0.01276 1.98906 A27 2.16077 0.00134 -0.02190 0.04735 0.02638 2.18715 A28 2.09712 0.00141 -0.01369 0.03704 0.02429 2.12142 A29 1.93662 -0.00045 -0.01000 0.01523 0.00620 1.94282 D1 0.02340 0.00176 -0.00252 0.02507 0.02291 0.04631 D2 3.13407 0.00240 0.00079 0.02267 0.02427 -3.12484 D3 -3.10793 0.00051 -0.00375 0.01495 0.01104 -3.09689 D4 0.00274 0.00114 -0.00043 0.01255 0.01240 0.01515 D5 0.01918 -0.00108 -0.00140 -0.00762 -0.00936 0.00982 D6 -3.12849 -0.00088 -0.00084 -0.00760 -0.00882 -3.13731 D7 -3.13262 0.00018 -0.00018 0.00253 0.00243 -3.13020 D8 0.00290 0.00038 0.00037 0.00256 0.00296 0.00586 D9 -0.04032 0.00002 0.00396 -0.01314 -0.00904 -0.04936 D10 3.08503 0.00534 0.00152 0.05373 0.05701 -3.14115 D11 3.13191 -0.00068 0.00068 -0.01110 -0.01067 3.12124 D12 -0.02593 0.00464 -0.00176 0.05577 0.05537 0.02945 D13 0.01638 -0.00220 -0.00167 -0.01497 -0.01702 -0.00064 D14 -3.11670 0.00080 -0.00021 0.01893 0.01836 -3.09834 D15 -3.10841 -0.00777 0.00097 -0.08458 -0.08395 3.09082 D16 0.04169 -0.00478 0.00243 -0.05068 -0.04857 -0.00688 D17 -2.27731 -0.01337 0.06282 -0.32481 -0.26216 -2.53947 D18 0.38401 -0.00763 -0.00687 -0.06660 -0.07385 0.31015 D19 0.84709 -0.00770 0.06025 -0.25379 -0.19315 0.65394 D20 -2.77478 -0.00196 -0.00944 0.00442 -0.00484 -2.77962 D21 0.02491 0.00275 -0.00210 0.03217 0.03060 0.05551 D22 3.13837 0.00148 0.00039 0.01523 0.01584 -3.12898 D23 -3.12478 -0.00010 -0.00350 -0.00009 -0.00339 -3.12817 D24 -0.01132 -0.00136 -0.00101 -0.01702 -0.01815 -0.02947 D25 1.07498 -0.01087 -0.02525 -0.01532 -0.04497 1.03001 D26 2.70399 -0.00246 0.01135 -0.07316 -0.06333 2.64066 D27 -0.65860 0.00216 -0.07063 0.15705 0.08666 -0.57194 D28 -2.05828 -0.00786 -0.02382 0.01801 -0.00943 -2.06771 D29 -0.42928 0.00054 0.01279 -0.03983 -0.02779 -0.45707 D30 2.49132 0.00516 -0.06920 0.19038 0.12220 2.61352 D31 -0.04301 -0.00121 0.00367 -0.02106 -0.01784 -0.06085 D32 3.10468 -0.00140 0.00311 -0.02102 -0.01832 3.08636 D33 3.12667 0.00014 0.00118 -0.00382 -0.00260 3.12407 D34 -0.00883 -0.00005 0.00062 -0.00378 -0.00308 -0.01191 D35 -1.29311 -0.03176 -0.02283 -0.36049 -0.38332 -1.67643 D36 -1.08986 -0.01727 -0.00249 -0.24784 -0.24946 -1.33933 D37 3.07993 -0.01208 -0.00193 -0.22551 -0.22733 2.85259 D38 1.07874 -0.01014 -0.00110 -0.22185 -0.22047 0.85827 Item Value Threshold Converged? Maximum Force 0.044403 0.000450 NO RMS Force 0.010232 0.000300 NO Maximum Displacement 1.013169 0.001800 NO RMS Displacement 0.161973 0.001200 NO Predicted change in Energy=-2.912809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345906 0.664422 0.143212 2 6 0 0.859737 0.079135 0.364453 3 6 0 2.039614 0.866250 0.709517 4 6 0 1.896000 2.298809 0.747061 5 6 0 0.591276 2.880793 0.440228 6 6 0 -0.490194 2.097102 0.186548 7 1 0 -1.223419 0.052377 -0.072544 8 1 0 0.959855 -1.004763 0.313642 9 1 0 0.482887 3.966567 0.456327 10 1 0 -1.468171 2.539646 0.009588 11 8 0 4.235500 2.590676 -0.573206 12 16 0 4.923678 1.359326 -0.386964 13 8 0 6.261011 1.256115 0.131460 14 6 0 2.946948 3.142494 1.010166 15 1 0 2.951076 4.140286 0.598282 16 1 0 3.779405 2.934062 1.658452 17 6 0 3.238919 0.266628 0.927418 18 1 0 3.969607 0.588961 1.632832 19 1 0 3.436229 -0.731660 0.590646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358339 0.000000 3 C 2.460111 1.459702 0.000000 4 C 2.839366 2.479351 1.440229 0.000000 5 C 2.424630 2.815511 2.495713 1.461218 0.000000 6 C 1.440579 2.434369 2.861542 2.459427 1.359449 7 H 1.091411 2.128667 3.452737 3.930519 3.399410 8 H 2.126085 1.089698 2.196199 3.460897 3.905051 9 H 3.418932 3.906735 3.478429 2.205183 1.091289 10 H 2.189473 3.405759 3.949014 3.452465 2.131467 11 O 5.021254 4.310779 3.072611 2.702138 3.793624 12 S 5.341582 4.326561 3.124614 3.366819 4.665706 13 O 6.633370 5.532931 4.278591 4.529845 5.905999 14 C 4.211335 3.762654 2.468791 1.373143 2.437726 15 H 4.812360 4.573983 3.400359 2.127524 2.679545 16 H 4.946252 4.283632 2.864122 2.186640 3.413367 17 C 3.691096 2.452058 1.358440 2.442482 3.752496 18 H 4.565996 3.397058 2.157376 2.829844 4.252990 19 H 4.056328 2.710510 2.125554 3.403015 4.600675 6 7 8 9 10 6 C 0.000000 7 H 2.187612 0.000000 8 H 3.426421 2.456292 0.000000 9 H 2.124751 4.302565 4.996196 0.000000 10 H 1.087933 2.500630 4.307040 2.458110 0.000000 11 O 4.811758 6.040978 4.944040 4.127362 5.733595 12 S 5.493927 6.292358 4.668153 5.218186 6.511999 13 O 6.803606 7.583357 5.766023 6.390525 7.835978 14 C 3.685801 5.302173 4.651175 2.656582 4.567040 15 H 4.023241 5.881106 5.524266 2.478364 4.736914 16 H 4.593090 6.027329 5.027198 3.657622 5.514650 17 C 4.219692 4.578022 2.680912 4.637584 5.307138 18 H 4.925043 5.492154 3.652236 4.994958 6.000793 19 H 4.856129 4.771463 2.506740 5.551000 5.923868 11 12 13 14 15 11 O 0.000000 12 S 1.422849 0.000000 13 O 2.525926 1.438011 0.000000 14 C 2.114695 3.006513 3.913255 0.000000 15 H 2.328823 3.549029 4.414978 1.079469 0.000000 16 H 2.303527 2.823629 3.362377 1.075502 1.806949 17 C 2.940450 2.400000 3.278060 2.891834 3.898257 18 H 2.990680 2.362898 2.819530 2.820298 3.836614 19 H 3.609890 2.745987 3.484465 3.927400 4.896048 16 17 18 19 16 H 0.000000 17 C 2.818109 0.000000 18 H 2.352941 1.065558 0.000000 19 H 3.833471 1.071880 1.764847 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 -3.054374 -0.911726 -0.365899 2 6 0 -1.871023 -1.497494 -0.047087 3 6 0 -0.723185 -0.710935 0.393960 4 6 0 -0.869072 0.721638 0.420596 5 6 0 -2.144164 1.304188 0.008364 6 6 0 -3.201406 0.520964 -0.333545 7 1 0 -3.911411 -1.523385 -0.653196 8 1 0 -1.767323 -2.581387 -0.090268 9 1 0 -2.253265 2.389980 0.016275 10 1 0 -4.161512 0.963896 -0.589683 11 8 0 1.570736 1.013729 -0.703490 12 16 0 2.241081 -0.217935 -0.462367 13 8 0 3.531455 -0.321860 0.163741 14 6 0 0.156993 1.564858 0.769440 15 1 0 0.195053 2.562920 0.359958 16 1 0 0.933529 1.355765 1.483566 17 6 0 0.454119 -1.311034 0.708915 18 1 0 1.124669 -0.989371 1.472006 19 1 0 0.678118 -2.309154 0.388747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3650124 0.6061515 0.5230440 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 334.2689798053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.019914 -0.000727 -0.000519 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123879286196E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 1.0004 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 0.003179732 -0.007032312 0.000020450 2 6 -0.005003286 0.000063395 -0.006906964 3 6 -0.006280347 -0.006532157 0.003674544 4 6 -0.002611332 0.020217633 0.008203751 5 6 -0.005429747 -0.003832089 -0.005464761 6 6 0.003992246 0.007418279 0.000368852 7 1 -0.000695611 0.001904713 0.000164962 8 1 0.002080915 0.000588038 0.000967430 9 1 0.003078854 -0.000591528 0.000426097 10 1 -0.000683493 -0.001839990 -0.000189547 11 8 -0.014241066 0.019254676 0.000084503 12 16 0.023513660 -0.013966116 -0.009042047 13 8 -0.010548249 -0.005713263 0.000726528 14 6 -0.003660631 -0.000776258 -0.007780874 15 1 -0.002344424 0.007400465 0.006176048 16 1 0.002049417 -0.003361031 -0.001444485 17 6 0.012997071 -0.009261858 -0.001565784 18 1 0.003193756 0.004954424 0.008524277 19 1 -0.002587465 -0.008895019 0.003057019 ------------------------------------------------------------------- Cartesian Forces: Max 0.023513660 RMS 0.007347920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022481186 RMS 0.006970589 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.36D-03 DEPred=-2.91D-02 R= 2.87D-01 Trust test= 2.87D-01 RLast= 7.08D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00945 0.01320 0.01398 0.01567 Eigenvalues --- 0.01886 0.02074 0.02091 0.02107 0.02118 Eigenvalues --- 0.02119 0.02129 0.02183 0.04412 0.05567 Eigenvalues --- 0.11013 0.11948 0.13043 0.15385 0.15852 Eigenvalues --- 0.15993 0.15997 0.16000 0.16034 0.18034 Eigenvalues --- 0.21912 0.21991 0.22807 0.23772 0.24635 Eigenvalues --- 0.26239 0.32175 0.32633 0.32853 0.33006 Eigenvalues --- 0.34552 0.34877 0.34898 0.34995 0.35004 Eigenvalues --- 0.35725 0.37370 0.41197 0.41647 0.44030 Eigenvalues --- 0.45708 0.46062 0.51536 0.894611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.64706289D-02 EMin= 4.60338537D-03 Quartic linear search produced a step of -0.37522. Iteration 1 RMS(Cart)= 0.16382014 RMS(Int)= 0.02495032 Iteration 2 RMS(Cart)= 0.06374672 RMS(Int)= 0.00363903 Iteration 3 RMS(Cart)= 0.00294860 RMS(Int)= 0.00269062 Iteration 4 RMS(Cart)= 0.00002381 RMS(Int)= 0.00269061 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00269061 Iteration 1 RMS(Cart)= 0.00095872 RMS(Int)= 0.00013822 Iteration 2 RMS(Cart)= 0.00005281 RMS(Int)= 0.00014177 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00014216 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56689 -0.00167 0.00884 -0.01877 -0.00955 2.55734 R2 2.72230 0.00528 -0.00940 0.01875 0.01003 2.73232 R3 2.06247 -0.00054 0.00017 -0.00378 -0.00361 2.05886 R4 2.75844 0.00167 -0.01131 0.01747 0.00589 2.76433 R5 2.05923 -0.00044 -0.00002 -0.00239 -0.00241 2.05682 R6 2.72164 0.01851 -0.01195 0.09633 0.08221 2.80384 R7 2.56708 0.02015 0.00754 0.10726 0.11546 2.68254 R8 2.76130 -0.00188 -0.01348 0.01689 0.00305 2.76435 R9 2.59486 -0.00593 -0.01790 0.18000 0.15970 2.75457 R10 2.56899 -0.00334 0.00694 -0.01339 -0.00613 2.56286 R11 2.06224 -0.00089 0.00029 -0.00508 -0.00479 2.05745 R12 2.05590 -0.00010 0.00017 -0.00101 -0.00084 2.05505 R13 2.68879 0.02248 -0.00109 0.23913 0.23890 2.92770 R14 3.99620 0.00397 0.00000 0.00000 0.00000 3.99620 R15 2.71745 -0.00914 0.00156 0.00516 0.00673 2.72418 R16 4.53534 0.00212 0.00000 0.00000 0.00000 4.53534 R17 2.03990 0.00448 -0.00334 0.04304 0.03969 2.07960 R18 2.03240 0.00137 -0.00286 0.03756 0.03470 2.06711 R19 2.01361 0.00933 -0.00440 0.07146 0.06706 2.08068 R20 2.02556 0.00685 -0.00377 0.05770 0.05393 2.07949 A1 2.10892 0.00187 -0.00081 0.00490 0.00425 2.11316 A2 2.09925 0.00108 -0.00225 0.01198 0.00966 2.10891 A3 2.07502 -0.00294 0.00304 -0.01688 -0.01391 2.06111 A4 2.12186 0.00022 -0.00038 -0.00005 -0.00119 2.12067 A5 2.09734 0.00217 -0.00306 0.01604 0.01338 2.11071 A6 2.06362 -0.00244 0.00343 -0.01617 -0.01239 2.05123 A7 2.05096 -0.00413 -0.00120 0.00110 0.00015 2.05111 A8 2.11007 -0.00220 -0.00749 -0.00728 -0.01176 2.09830 A9 2.12106 0.00647 0.00907 0.00568 0.01209 2.13314 A10 2.07114 0.00095 0.00783 -0.02937 -0.02019 2.05095 A11 2.14102 -0.00920 -0.00089 -0.00739 -0.01496 2.12607 A12 2.07021 0.00822 -0.00665 0.03501 0.03332 2.10353 A13 2.11753 -0.00056 -0.00290 0.00930 0.00540 2.12293 A14 2.07357 -0.00286 0.00550 -0.03000 -0.02405 2.04952 A15 2.09129 0.00350 -0.00243 0.02113 0.01916 2.11044 A16 2.09353 0.00169 -0.00205 0.01378 0.01182 2.10535 A17 2.08253 -0.00287 0.00418 -0.02332 -0.01919 2.06334 A18 2.10711 0.00118 -0.00213 0.00953 0.00735 2.11447 A19 2.00703 0.01530 -0.01779 0.06354 0.03270 2.03973 A20 2.16410 0.01654 -0.02182 0.05326 0.03144 2.19554 A21 1.73408 -0.01130 0.01398 -0.04576 -0.04298 1.69110 A22 2.09180 0.01009 0.00796 0.00787 0.01701 2.10881 A23 2.20040 -0.00989 -0.01926 0.00354 -0.01564 2.18476 A24 1.52396 -0.00003 -0.00268 0.09470 0.09998 1.62393 A25 1.49986 0.01190 0.03566 -0.00174 0.03383 1.53369 A26 1.98906 -0.00021 0.00479 -0.01413 -0.01105 1.97800 A27 2.18715 -0.00511 -0.00990 -0.02965 -0.04391 2.14324 A28 2.12142 -0.00017 -0.00912 -0.00263 -0.01614 2.10528 A29 1.94282 0.00338 -0.00233 -0.00011 -0.00731 1.93551 D1 0.04631 -0.00050 -0.00860 0.00738 -0.00081 0.04550 D2 -3.12484 -0.00236 -0.00911 -0.00016 -0.00859 -3.13344 D3 -3.09689 0.00076 -0.00414 0.00624 0.00211 -3.09477 D4 0.01515 -0.00110 -0.00465 -0.00130 -0.00567 0.00948 D5 0.00982 0.00113 0.00351 -0.00247 0.00078 0.01059 D6 -3.13731 0.00064 0.00331 -0.00391 -0.00094 -3.13825 D7 -3.13020 -0.00012 -0.00091 -0.00137 -0.00209 -3.13229 D8 0.00586 -0.00060 -0.00111 -0.00281 -0.00380 0.00206 D9 -0.04936 -0.00147 0.00339 -0.00808 -0.00445 -0.05381 D10 -3.14115 -0.00480 -0.02139 0.00295 -0.01692 3.12511 D11 3.12124 0.00029 0.00400 -0.00121 0.00266 3.12390 D12 0.02945 -0.00304 -0.02078 0.00983 -0.00981 0.01964 D13 -0.00064 0.00302 0.00639 0.00487 0.01010 0.00946 D14 -3.09834 0.00375 -0.00689 0.05130 0.04383 -3.05452 D15 3.09082 0.00610 0.03150 -0.00663 0.02211 3.11293 D16 -0.00688 0.00684 0.01823 0.03979 0.05583 0.04895 D17 -2.53947 0.00336 0.09837 -0.01648 0.08019 -2.45928 D18 0.31015 -0.00461 0.02771 -0.16193 -0.13408 0.17607 D19 0.65394 0.00022 0.07247 -0.00484 0.06750 0.72144 D20 -2.77962 -0.00775 0.00182 -0.15029 -0.14677 -2.92639 D21 0.05551 -0.00265 -0.01148 -0.00066 -0.01088 0.04463 D22 -3.12898 -0.00050 -0.00594 0.01144 0.00622 -3.12276 D23 -3.12817 -0.00379 0.00127 -0.04618 -0.04536 3.10966 D24 -0.02947 -0.00164 0.00681 -0.03408 -0.02826 -0.05773 D25 1.03001 0.01234 0.01687 0.04094 0.05114 1.08115 D26 2.64066 0.00763 0.02376 0.12646 0.14614 2.78679 D27 -0.57194 0.00760 -0.03252 0.07604 0.04279 -0.52915 D28 -2.06771 0.01324 0.00354 0.08888 0.08719 -1.98052 D29 -0.45707 0.00854 0.01043 0.17441 0.18219 -0.27488 D30 2.61352 0.00850 -0.04585 0.12399 0.07884 2.69236 D31 -0.06085 0.00049 0.00669 -0.00176 0.00469 -0.05616 D32 3.08636 0.00100 0.00688 -0.00019 0.00654 3.09289 D33 3.12407 -0.00153 0.00097 -0.01274 -0.01194 3.11213 D34 -0.01191 -0.00103 0.00116 -0.01118 -0.01010 -0.02201 D35 -1.67643 0.01101 0.14383 -0.15910 -0.01527 -1.69170 D36 -1.33933 0.01613 0.09361 0.21125 0.30679 -1.03254 D37 2.85259 0.00636 0.08530 0.18968 0.27652 3.12911 D38 0.85827 0.00756 0.08273 0.21313 0.29408 1.15235 Item Value Threshold Converged? Maximum Force 0.022478 0.000450 NO RMS Force 0.007035 0.000300 NO Maximum Displacement 0.949434 0.001800 NO RMS Displacement 0.218227 0.001200 NO Predicted change in Energy=-1.921179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258408 0.632479 0.053811 2 6 0 0.945459 0.079985 0.330991 3 6 0 2.082113 0.897184 0.755315 4 6 0 1.888963 2.367465 0.804554 5 6 0 0.572583 2.888742 0.436730 6 6 0 -0.454013 2.063858 0.112748 7 1 0 -1.109242 0.009207 -0.219370 8 1 0 1.092115 -0.997238 0.278587 9 1 0 0.437629 3.968929 0.455955 10 1 0 -1.441527 2.457775 -0.115888 11 8 0 4.197514 2.779900 -0.550829 12 16 0 4.637031 1.299816 -0.678955 13 8 0 5.897488 0.753696 -0.241768 14 6 0 2.986437 3.276876 1.109967 15 1 0 2.933566 4.339279 0.827923 16 1 0 3.840371 3.040965 1.751595 17 6 0 3.327367 0.286840 1.058474 18 1 0 3.964606 0.614947 1.894282 19 1 0 3.504001 -0.773478 0.822993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353284 0.000000 3 C 2.457685 1.462821 0.000000 4 C 2.860943 2.519330 1.483731 0.000000 5 C 2.434728 2.835372 2.519222 1.462833 0.000000 6 C 1.445884 2.437602 2.864603 2.461769 1.356207 7 H 1.089501 2.128311 3.453007 3.949561 3.398636 8 H 2.128477 1.088422 2.190023 3.497547 3.923744 9 H 3.431922 3.923952 3.497079 2.189196 1.088755 10 H 2.181805 3.398719 3.951009 3.456520 2.132547 11 O 4.983197 4.317755 3.118582 2.708611 3.758622 12 S 4.994759 4.016925 2.957508 3.300387 4.504351 13 O 6.164180 5.030360 3.946119 4.446045 5.776971 14 C 4.317097 3.872016 2.570314 1.457655 2.535861 15 H 4.952607 4.726637 3.546584 2.231545 2.798451 16 H 5.048096 4.377903 2.946157 2.271230 3.525689 17 C 3.739867 2.499101 1.419537 2.542142 3.839961 18 H 4.606680 3.441702 2.218262 2.926965 4.335946 19 H 4.089509 2.741642 2.194871 3.531885 4.706833 6 7 8 9 10 6 C 0.000000 7 H 2.182022 0.000000 8 H 3.433412 2.471207 0.000000 9 H 2.131223 4.304448 5.012248 0.000000 10 H 1.087488 2.473177 4.302565 2.478269 0.000000 11 O 4.752868 5.995687 4.959658 4.069907 5.664955 12 S 5.208578 5.907330 4.331256 5.103643 6.213436 13 O 6.494903 7.046207 5.140832 6.374527 7.535308 14 C 3.781872 5.405496 4.748442 2.720863 4.666960 15 H 4.143031 6.015866 5.671959 2.550533 4.855128 16 H 4.699180 6.129839 5.101936 3.757453 5.632588 17 C 4.283810 4.625307 2.693220 4.719259 5.369771 18 H 4.979699 5.529773 3.668899 5.075190 6.055004 19 H 4.921463 4.793864 2.482669 5.659310 5.981701 11 12 13 14 15 11 O 0.000000 12 S 1.549271 0.000000 13 O 2.662881 1.441572 0.000000 14 C 2.114695 3.135836 4.082627 0.000000 15 H 2.435197 3.796157 4.773413 1.100474 0.000000 16 H 2.344539 3.094162 3.665627 1.093866 1.833326 17 C 3.092307 2.400000 2.917894 3.009851 4.078051 18 H 3.274117 2.746407 2.884094 2.942419 4.008842 19 H 3.872318 2.799671 3.032286 4.093360 5.144483 16 17 18 19 16 H 0.000000 17 C 2.885965 0.000000 18 H 2.433384 1.101047 0.000000 19 H 3.940231 1.100420 1.813158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840561 -1.081014 -0.433181 2 6 0 -1.654790 -1.554735 0.015053 3 6 0 -0.618454 -0.658899 0.528211 4 6 0 -0.885535 0.799648 0.475653 5 6 0 -2.170296 1.231951 -0.074243 6 6 0 -3.109420 0.339057 -0.474346 7 1 0 -3.621187 -1.761025 -0.772624 8 1 0 -1.452017 -2.623856 0.037988 9 1 0 -2.357555 2.303091 -0.128828 10 1 0 -4.079129 0.668448 -0.840127 11 8 0 1.549195 1.270510 -0.613821 12 16 0 2.070623 -0.188372 -0.609473 13 8 0 3.292643 -0.645173 0.003819 14 6 0 0.122125 1.779767 0.861328 15 1 0 0.053891 2.823359 0.518834 16 1 0 0.901469 1.620300 1.612153 17 6 0 0.607911 -1.186889 1.010230 18 1 0 1.122010 -0.786197 1.897615 19 1 0 0.861973 -2.246171 0.854351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836608 0.6576128 0.5576254 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 332.6285358588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.017819 -0.002961 -0.012480 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.185955069259E-01 A.U. after 18 cycles NFock= 17 Conv=0.94D-08 -V/T= 1.0005 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 -0.003955456 0.005521615 -0.000730363 2 6 0.013694518 0.005190348 0.000630561 3 6 0.025397718 0.012070042 0.014220676 4 6 0.043788558 0.013331182 0.012971146 5 6 0.017640987 -0.003075045 0.003005916 6 6 -0.000599005 -0.003774778 -0.001204764 7 1 -0.001220645 0.000460900 -0.000259528 8 1 0.001335048 -0.000129836 0.000438747 9 1 0.000935384 0.000663150 0.000404279 10 1 -0.000510554 -0.000554322 -0.000334186 11 8 0.006106262 -0.052722494 0.013665556 12 16 -0.017310979 0.041538083 0.018535780 13 8 -0.007145162 0.006263110 -0.002940705 14 6 -0.037700675 -0.039755763 -0.028281364 15 1 -0.003213868 -0.010195641 0.003417341 16 1 -0.007454583 -0.004021295 -0.008396717 17 6 -0.021678992 0.016928793 -0.014208454 18 1 -0.004487509 0.002170691 -0.014475060 19 1 -0.003621048 0.010091258 0.003541139 ------------------------------------------------------------------- Cartesian Forces: Max 0.052722494 RMS 0.016076065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078343047 RMS 0.013373172 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 6.21D-03 DEPred=-1.92D-02 R=-3.23D-01 Trust test=-3.23D-01 RLast= 7.25D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59548. Iteration 1 RMS(Cart)= 0.13830743 RMS(Int)= 0.00982931 Iteration 2 RMS(Cart)= 0.01293281 RMS(Int)= 0.00085602 Iteration 3 RMS(Cart)= 0.00005517 RMS(Int)= 0.00085514 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00085514 Iteration 1 RMS(Cart)= 0.00030685 RMS(Int)= 0.00004235 Iteration 2 RMS(Cart)= 0.00001633 RMS(Int)= 0.00004340 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55734 0.00471 0.00569 0.00000 0.00553 2.56287 R2 2.73232 -0.00531 -0.00597 0.00000 -0.00622 2.72610 R3 2.05886 0.00075 0.00215 0.00000 0.00215 2.06101 R4 2.76433 -0.01117 -0.00351 0.00000 -0.00342 2.76091 R5 2.05682 0.00029 0.00144 0.00000 0.00144 2.05826 R6 2.80384 -0.03959 -0.04895 0.00000 -0.04819 2.75565 R7 2.68254 -0.04664 -0.06875 0.00000 -0.06913 2.61340 R8 2.76435 -0.01636 -0.00182 0.00000 -0.00166 2.76269 R9 2.75457 -0.07834 -0.09510 0.00000 -0.09417 2.66040 R10 2.56286 0.00094 0.00365 0.00000 0.00354 2.56640 R11 2.05745 0.00055 0.00285 0.00000 0.00285 2.06030 R12 2.05505 0.00033 0.00050 0.00000 0.00050 2.05556 R13 2.92770 -0.05731 -0.14226 0.00000 -0.14250 2.78520 R14 3.99620 -0.01816 0.00000 0.00000 0.00000 3.99620 R15 2.72418 -0.00951 -0.00401 0.00000 -0.00401 2.72017 R16 4.53534 -0.01813 0.00000 0.00000 0.00000 4.53534 R17 2.07960 -0.01056 -0.02364 0.00000 -0.02364 2.05596 R18 2.06711 -0.00988 -0.02067 0.00000 -0.02067 2.04644 R19 2.08068 -0.01294 -0.03993 0.00000 -0.03993 2.04074 R20 2.07949 -0.01106 -0.03212 0.00000 -0.03212 2.04738 A1 2.11316 -0.00446 -0.00253 0.00000 -0.00259 2.11057 A2 2.10891 0.00336 -0.00575 0.00000 -0.00572 2.10319 A3 2.06111 0.00110 0.00828 0.00000 0.00831 2.06942 A4 2.12067 -0.00186 0.00071 0.00000 0.00097 2.12164 A5 2.11071 0.00237 -0.00796 0.00000 -0.00810 2.10261 A6 2.05123 -0.00050 0.00738 0.00000 0.00726 2.05849 A7 2.05111 0.00381 -0.00009 0.00000 -0.00011 2.05100 A8 2.09830 0.00221 0.00700 0.00000 0.00597 2.10427 A9 2.13314 -0.00608 -0.00720 0.00000 -0.00611 2.12703 A10 2.05095 0.00840 0.01202 0.00000 0.01146 2.06241 A11 2.12607 -0.00496 0.00891 0.00000 0.01146 2.13753 A12 2.10353 -0.00343 -0.01984 0.00000 -0.02169 2.08184 A13 2.12293 -0.00125 -0.00321 0.00000 -0.00280 2.12013 A14 2.04952 -0.00048 0.01432 0.00000 0.01413 2.06365 A15 2.11044 0.00173 -0.01141 0.00000 -0.01160 2.09884 A16 2.10535 -0.00463 -0.00704 0.00000 -0.00705 2.09831 A17 2.06334 0.00156 0.01142 0.00000 0.01143 2.07477 A18 2.11447 0.00307 -0.00438 0.00000 -0.00437 2.11009 A19 2.03973 0.01102 -0.01947 0.00000 -0.01579 2.02394 A20 2.19554 -0.00740 -0.01872 0.00000 -0.01872 2.17682 A21 1.69110 0.00714 0.02560 0.00000 0.02914 1.72024 A22 2.10881 -0.00280 -0.01013 0.00000 -0.01049 2.09832 A23 2.18476 -0.00192 0.00932 0.00000 0.00988 2.19463 A24 1.62393 -0.00090 -0.05953 0.00000 -0.06194 1.56200 A25 1.53369 -0.00492 -0.02015 0.00000 -0.02059 1.51310 A26 1.97800 0.00446 0.00658 0.00000 0.00725 1.98525 A27 2.14324 -0.00021 0.02615 0.00000 0.02768 2.17092 A28 2.10528 -0.00056 0.00961 0.00000 0.01115 2.11643 A29 1.93551 0.00240 0.00436 0.00000 0.00598 1.94149 D1 0.04550 -0.00004 0.00048 0.00000 0.00035 0.04585 D2 -3.13344 0.00052 0.00512 0.00000 0.00489 -3.12855 D3 -3.09477 -0.00029 -0.00126 0.00000 -0.00125 -3.09603 D4 0.00948 0.00027 0.00338 0.00000 0.00329 0.01276 D5 0.01059 -0.00042 -0.00046 0.00000 -0.00037 0.01022 D6 -3.13825 -0.00014 0.00056 0.00000 0.00067 -3.13757 D7 -3.13229 -0.00018 0.00125 0.00000 0.00119 -3.13110 D8 0.00206 0.00010 0.00226 0.00000 0.00224 0.00430 D9 -0.05381 0.00013 0.00265 0.00000 0.00259 -0.05122 D10 3.12511 0.00202 0.01008 0.00000 0.00957 3.13468 D11 3.12390 -0.00047 -0.00158 0.00000 -0.00153 3.12237 D12 0.01964 0.00142 0.00584 0.00000 0.00545 0.02509 D13 0.00946 -0.00032 -0.00601 0.00000 -0.00571 0.00375 D14 -3.05452 -0.00029 -0.02610 0.00000 -0.02589 -3.08041 D15 3.11293 -0.00206 -0.01316 0.00000 -0.01251 3.10042 D16 0.04895 -0.00203 -0.03325 0.00000 -0.03269 0.01626 D17 -2.45928 -0.00752 -0.04775 0.00000 -0.04732 -2.50660 D18 0.17607 -0.00298 0.07984 0.00000 0.07982 0.25589 D19 0.72144 -0.00576 -0.04020 0.00000 -0.04017 0.68127 D20 -2.92639 -0.00122 0.08740 0.00000 0.08697 -2.83943 D21 0.04463 0.00028 0.00648 0.00000 0.00613 0.05076 D22 -3.12276 0.00026 -0.00370 0.00000 -0.00390 -3.12666 D23 3.10966 0.00017 0.02701 0.00000 0.02714 3.13680 D24 -0.05773 0.00015 0.01683 0.00000 0.01710 -0.04062 D25 1.08115 0.00005 -0.03045 0.00000 -0.02847 1.05268 D26 2.78679 0.00283 -0.08702 0.00000 -0.08582 2.70098 D27 -0.52915 0.00133 -0.02548 0.00000 -0.02549 -0.55464 D28 -1.98052 -0.00044 -0.05192 0.00000 -0.05033 -2.03085 D29 -0.27488 0.00235 -0.10849 0.00000 -0.10768 -0.38256 D30 2.69236 0.00085 -0.04695 0.00000 -0.04735 2.64501 D31 -0.05616 0.00038 -0.00279 0.00000 -0.00269 -0.05885 D32 3.09289 0.00010 -0.00389 0.00000 -0.00382 3.08907 D33 3.11213 0.00043 0.00711 0.00000 0.00716 3.11929 D34 -0.02201 0.00015 0.00601 0.00000 0.00603 -0.01598 D35 -1.69170 -0.00228 0.00909 0.00000 0.00909 -1.68261 D36 -1.03254 -0.00266 -0.18269 0.00000 -0.18344 -1.21598 D37 3.12911 -0.00064 -0.16466 0.00000 -0.16529 2.96382 D38 1.15235 -0.00491 -0.17511 0.00000 -0.17508 0.97727 Item Value Threshold Converged? Maximum Force 0.078269 0.000450 NO RMS Force 0.013240 0.000300 NO Maximum Displacement 0.566584 0.001800 NO RMS Displacement 0.135031 0.001200 NO Predicted change in Energy=-5.287660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315899 0.651579 0.108185 2 6 0 0.889203 0.078785 0.350972 3 6 0 2.053436 0.877177 0.727375 4 6 0 1.891596 2.325768 0.770082 5 6 0 0.581216 2.883798 0.440217 6 6 0 -0.479600 2.083965 0.158570 7 1 0 -1.183716 0.035504 -0.130223 8 1 0 1.007187 -1.002742 0.299043 9 1 0 0.462706 3.967456 0.457968 10 1 0 -1.461964 2.507640 -0.038069 11 8 0 4.221380 2.676992 -0.567503 12 16 0 4.827268 1.334800 -0.506703 13 8 0 6.148859 1.053520 -0.010417 14 6 0 2.961047 3.197894 1.048714 15 1 0 2.939009 4.224170 0.688239 16 1 0 3.803181 2.980279 1.693845 17 6 0 3.270753 0.270738 0.978232 18 1 0 3.968387 0.593993 1.736538 19 1 0 3.460002 -0.754090 0.682051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356211 0.000000 3 C 2.459276 1.461009 0.000000 4 C 2.848517 2.495872 1.458229 0.000000 5 C 2.428552 2.823282 2.505279 1.461952 0.000000 6 C 1.442590 2.435443 2.862891 2.460688 1.358083 7 H 1.090638 2.128477 3.452976 3.938705 3.398995 8 H 2.126913 1.089182 2.193672 3.476066 3.912362 9 H 3.423977 3.913453 3.486091 2.198700 1.090264 10 H 2.186280 3.402745 3.949981 3.454352 2.131862 11 O 5.014555 4.324082 3.100972 2.709316 3.782733 12 S 5.224658 4.221557 3.070263 3.351175 4.617902 13 O 6.478328 5.361408 4.165084 4.511329 5.878065 14 C 4.255196 3.808966 2.512518 1.407823 2.476393 15 H 4.867679 4.636773 3.462388 2.169724 2.723472 16 H 4.990389 4.325881 2.901502 2.221684 3.458606 17 C 3.710269 2.470240 1.382953 2.483657 3.788292 18 H 4.583662 3.415642 2.183035 2.871610 4.289124 19 H 4.069724 2.722554 2.154417 3.457336 4.645441 6 7 8 9 10 6 C 0.000000 7 H 2.185262 0.000000 8 H 3.428997 2.462170 0.000000 9 H 2.127233 4.303129 5.002458 0.000000 10 H 1.087753 2.489452 4.305012 2.466064 0.000000 11 O 4.793545 6.031894 4.962094 4.104207 5.710462 12 S 5.400619 6.161318 4.550422 5.187569 6.414796 13 O 6.710204 7.403876 5.546239 6.406461 7.748539 14 C 3.724412 5.345060 4.693071 2.680096 4.606579 15 H 4.067912 5.933941 5.586055 2.500200 4.779388 16 H 4.637096 6.071908 5.062362 3.696036 5.562793 17 C 4.245560 4.596336 2.684545 4.671352 5.332467 18 H 4.949200 5.508255 3.658505 5.030387 6.024947 19 H 4.883548 4.779892 2.494959 5.597052 5.948378 11 12 13 14 15 11 O 0.000000 12 S 1.473865 0.000000 13 O 2.580927 1.439452 0.000000 14 C 2.114695 3.061572 3.985253 0.000000 15 H 2.369625 3.652652 4.565554 1.087966 0.000000 16 H 2.319605 2.932365 3.481252 1.082931 1.818049 17 C 3.013810 2.400000 3.142240 2.944338 3.977910 18 H 3.116328 2.513683 2.831515 2.875436 3.916214 19 H 3.730068 2.765142 3.313143 4.000196 5.005451 16 17 18 19 16 H 0.000000 17 C 2.852577 0.000000 18 H 2.392379 1.079914 0.000000 19 H 3.884200 1.083425 1.785420 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980976 -0.975162 -0.401172 2 6 0 -1.795448 -1.521661 -0.033514 3 6 0 -0.687837 -0.696353 0.442522 4 6 0 -0.878609 0.749335 0.447482 5 6 0 -2.160124 1.277920 -0.016868 6 6 0 -3.174063 0.454392 -0.388509 7 1 0 -3.810337 -1.610736 -0.713737 8 1 0 -1.653891 -2.601340 -0.057442 9 1 0 -2.298902 2.359267 -0.027036 10 1 0 -4.139832 0.856662 -0.686295 11 8 0 1.564171 1.127093 -0.661805 12 16 0 2.184804 -0.202408 -0.522084 13 8 0 3.456330 -0.451901 0.104810 14 6 0 0.142943 1.645261 0.815879 15 1 0 0.138131 2.666072 0.439592 16 1 0 0.921713 1.452263 1.543208 17 6 0 0.509650 -1.276149 0.819907 18 1 0 1.124033 -0.929674 1.637649 19 1 0 0.744987 -2.301020 0.559011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2075067 0.6219394 0.5332524 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 333.3023955921 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003738 -0.000694 -0.004652 Ang= 0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.013931 0.002275 0.007765 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.641876349675E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0002 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 0.000449070 -0.002148420 -0.000209623 2 6 0.002618387 0.002070948 -0.004087853 3 6 0.009670164 0.001511053 0.007528429 4 6 0.020348801 0.018901208 0.010568949 5 6 0.003932838 -0.003759057 -0.002202937 6 6 0.002092448 0.003210211 -0.000131617 7 1 -0.000922519 0.001318508 -0.000004264 8 1 0.001773649 0.000292275 0.000749276 9 1 0.002214428 -0.000064887 0.000438639 10 1 -0.000612588 -0.001312478 -0.000271257 11 8 0.000770414 -0.014477942 0.010633190 12 16 -0.001553267 0.012055628 -0.002831472 13 8 -0.010914201 -0.000756342 -0.000421745 14 6 -0.021275184 -0.019548372 -0.016818944 15 1 -0.002882852 -0.000128384 0.005601192 16 1 -0.001920151 -0.003782167 -0.004556713 17 6 0.000219391 0.003681500 -0.007021749 18 1 -0.000633515 0.003878245 -0.000740339 19 1 -0.003375312 -0.000941526 0.003778840 ------------------------------------------------------------------- Cartesian Forces: Max 0.021275184 RMS 0.007292744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041229231 RMS 0.006357993 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00600 0.00944 0.01307 0.01536 0.01669 Eigenvalues --- 0.01919 0.02076 0.02092 0.02107 0.02118 Eigenvalues --- 0.02119 0.02129 0.02325 0.04509 0.05960 Eigenvalues --- 0.10996 0.11933 0.13538 0.15654 0.15935 Eigenvalues --- 0.15992 0.15997 0.16000 0.16063 0.20759 Eigenvalues --- 0.21986 0.22571 0.23005 0.24466 0.24828 Eigenvalues --- 0.30466 0.32252 0.32625 0.32839 0.33040 Eigenvalues --- 0.34064 0.34861 0.34896 0.34993 0.34996 Eigenvalues --- 0.35569 0.37212 0.41581 0.43803 0.45697 Eigenvalues --- 0.45903 0.48259 0.61353 0.889971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.73266506D-02 EMin= 6.00249880D-03 Quartic linear search produced a step of -0.00557. Iteration 1 RMS(Cart)= 0.17833903 RMS(Int)= 0.01304241 Iteration 2 RMS(Cart)= 0.02066984 RMS(Int)= 0.00219782 Iteration 3 RMS(Cart)= 0.00017971 RMS(Int)= 0.00219592 Iteration 4 RMS(Cart)= 0.00000325 RMS(Int)= 0.00219592 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00219592 Iteration 1 RMS(Cart)= 0.00089208 RMS(Int)= 0.00013913 Iteration 2 RMS(Cart)= 0.00005795 RMS(Int)= 0.00014328 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00014383 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56287 0.00093 0.00002 -0.00583 -0.00552 2.55735 R2 2.72610 0.00126 -0.00002 0.01363 0.01410 2.74020 R3 2.06101 -0.00001 0.00001 -0.00042 -0.00041 2.06060 R4 2.76091 -0.00349 -0.00001 0.00391 0.00373 2.76464 R5 2.05826 -0.00013 0.00001 -0.00072 -0.00071 2.05754 R6 2.75565 -0.00670 -0.00019 0.01162 0.00955 2.76520 R7 2.61340 -0.00927 -0.00026 -0.01875 -0.01869 2.59471 R8 2.76269 -0.00781 -0.00001 -0.00544 -0.00573 2.75696 R9 2.66040 -0.04123 -0.00036 -0.11314 -0.11546 2.54494 R10 2.56640 -0.00174 0.00001 -0.01150 -0.01127 2.55514 R11 2.06030 -0.00030 0.00001 -0.00154 -0.00153 2.05877 R12 2.05556 0.00009 0.00000 -0.00010 -0.00010 2.05546 R13 2.78520 -0.01697 -0.00054 -0.03862 -0.03838 2.74682 R14 3.99620 -0.00528 0.00000 0.00000 0.00000 3.99620 R15 2.72017 -0.01002 -0.00002 -0.01493 -0.01494 2.70522 R16 4.53534 -0.00873 0.00000 0.00000 0.00000 4.53534 R17 2.05596 -0.00192 -0.00009 -0.00350 -0.00359 2.05237 R18 2.04644 -0.00345 -0.00008 -0.00925 -0.00933 2.03711 R19 2.04074 0.00023 -0.00015 0.00464 0.00449 2.04523 R20 2.04738 -0.00073 -0.00012 0.00257 0.00245 2.04982 A1 2.11057 -0.00076 -0.00001 0.00300 0.00305 2.11362 A2 2.10319 0.00203 -0.00002 0.01081 0.01075 2.11395 A3 2.06942 -0.00127 0.00003 -0.01381 -0.01381 2.05561 A4 2.12164 -0.00070 0.00000 -0.00001 -0.00054 2.12110 A5 2.10261 0.00229 -0.00003 0.01472 0.01496 2.11758 A6 2.05849 -0.00161 0.00003 -0.01499 -0.01474 2.04375 A7 2.05100 -0.00099 0.00000 -0.01027 -0.01004 2.04096 A8 2.10427 -0.00020 0.00003 -0.00062 0.00153 2.10580 A9 2.12703 0.00125 -0.00003 0.01054 0.00806 2.13509 A10 2.06241 0.00463 0.00005 0.01107 0.01208 2.07449 A11 2.13753 -0.00869 0.00002 -0.03791 -0.04327 2.09426 A12 2.08184 0.00404 -0.00006 0.02529 0.02912 2.11096 A13 2.12013 -0.00112 -0.00001 -0.00456 -0.00541 2.11472 A14 2.06365 -0.00175 0.00006 -0.01506 -0.01464 2.04901 A15 2.09884 0.00291 -0.00004 0.02009 0.02042 2.11926 A16 2.09831 -0.00104 -0.00003 0.00062 0.00057 2.09887 A17 2.07477 -0.00099 0.00004 -0.01205 -0.01200 2.06277 A18 2.11009 0.00203 -0.00002 0.01142 0.01142 2.12151 A19 2.02394 0.01286 -0.00009 0.00870 -0.00276 2.02118 A20 2.17682 0.00626 -0.00007 0.05674 0.05667 2.23349 A21 1.72024 -0.00418 0.00008 -0.06890 -0.07785 1.64239 A22 2.09832 0.00585 -0.00004 0.04766 0.04820 2.14652 A23 2.19463 -0.00758 0.00003 -0.04769 -0.04946 2.14517 A24 1.56200 -0.00065 -0.00021 0.02214 0.03035 1.59235 A25 1.51310 0.00551 -0.00007 -0.00403 -0.00656 1.50654 A26 1.98525 0.00168 0.00002 0.00603 0.00556 1.99081 A27 2.17092 -0.00338 0.00009 -0.01363 -0.01378 2.15714 A28 2.11643 -0.00070 0.00003 -0.01025 -0.01047 2.10596 A29 1.94149 0.00304 0.00001 0.01187 0.01162 1.95311 D1 0.04585 -0.00038 0.00000 0.00413 0.00466 0.05051 D2 -3.12855 -0.00133 0.00002 -0.00653 -0.00570 -3.13425 D3 -3.09603 0.00036 0.00000 0.00771 0.00769 -3.08834 D4 0.01276 -0.00060 0.00001 -0.00295 -0.00267 0.01009 D5 0.01022 0.00057 0.00000 0.00189 0.00152 0.01174 D6 -3.13757 0.00040 0.00000 -0.00030 -0.00084 -3.13841 D7 -3.13110 -0.00015 0.00001 -0.00163 -0.00141 -3.13251 D8 0.00430 -0.00032 0.00001 -0.00382 -0.00378 0.00052 D9 -0.05122 -0.00086 0.00001 -0.01239 -0.01204 -0.06326 D10 3.13468 -0.00234 0.00004 -0.00396 -0.00228 3.13240 D11 3.12237 0.00000 -0.00001 -0.00253 -0.00262 3.11975 D12 0.02509 -0.00148 0.00002 0.00591 0.00714 0.03223 D13 0.00375 0.00180 -0.00002 0.01501 0.01386 0.01760 D14 -3.08041 0.00195 -0.00010 0.04589 0.04509 -3.03531 D15 3.10042 0.00326 -0.00005 0.00615 0.00373 3.10415 D16 0.01626 0.00340 -0.00013 0.03703 0.03497 0.05124 D17 -2.50660 -0.00100 -0.00018 -0.16636 -0.16728 -2.67388 D18 0.25589 -0.00388 0.00030 -0.20431 -0.20466 0.05123 D19 0.68127 -0.00248 -0.00015 -0.15700 -0.15651 0.52476 D20 -2.83943 -0.00536 0.00033 -0.19495 -0.19389 -3.03332 D21 0.05076 -0.00162 0.00003 -0.01004 -0.00873 0.04203 D22 -3.12666 -0.00027 -0.00001 0.00524 0.00602 -3.12064 D23 3.13680 -0.00220 0.00010 -0.04203 -0.04273 3.09407 D24 -0.04062 -0.00085 0.00006 -0.02675 -0.02798 -0.06860 D25 1.05268 0.00806 -0.00013 0.10599 0.10110 1.15379 D26 2.70098 0.00596 -0.00034 0.10027 0.09597 2.79695 D27 -0.55464 0.00557 -0.00010 0.16944 0.16790 -0.38674 D28 -2.03085 0.00819 -0.00021 0.13768 0.13361 -1.89724 D29 -0.38256 0.00609 -0.00041 0.13196 0.12848 -0.25408 D30 2.64501 0.00571 -0.00018 0.20113 0.20040 2.84542 D31 -0.05885 0.00054 -0.00001 0.00152 0.00095 -0.05790 D32 3.08907 0.00073 -0.00002 0.00384 0.00348 3.09255 D33 3.11929 -0.00074 0.00003 -0.01334 -0.01366 3.10563 D34 -0.01598 -0.00055 0.00002 -0.01102 -0.01113 -0.02711 D35 -1.68261 0.00843 0.00003 0.02367 0.02370 -1.65891 D36 -1.21598 0.01031 -0.00069 0.07493 0.07464 -1.14134 D37 2.96382 0.00482 -0.00062 0.02824 0.02784 2.99166 D38 0.97727 0.00328 -0.00066 0.02354 0.02408 1.00134 Item Value Threshold Converged? Maximum Force 0.041119 0.000450 NO RMS Force 0.006336 0.000300 NO Maximum Displacement 0.699858 0.001800 NO RMS Displacement 0.190318 0.001200 NO Predicted change in Energy=-1.110023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199815 0.650325 0.018609 2 6 0 0.995130 0.097402 0.331301 3 6 0 2.114649 0.911829 0.804275 4 6 0 1.909705 2.360083 0.846098 5 6 0 0.615888 2.900124 0.442568 6 6 0 -0.400540 2.085062 0.080938 7 1 0 -1.044528 0.031776 -0.286145 8 1 0 1.151898 -0.978800 0.279261 9 1 0 0.495826 3.982734 0.463754 10 1 0 -1.381117 2.478385 -0.177634 11 8 0 4.028657 2.710584 -0.596205 12 16 0 4.498023 1.339009 -0.702483 13 8 0 5.778510 0.815305 -0.334512 14 6 0 2.935716 3.176594 1.153153 15 1 0 2.944558 4.233963 0.905295 16 1 0 3.803915 2.846005 1.699970 17 6 0 3.316087 0.330574 1.126748 18 1 0 4.012152 0.750938 1.840992 19 1 0 3.469338 -0.734667 0.991135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353289 0.000000 3 C 2.458129 1.462983 0.000000 4 C 2.838676 2.494231 1.463281 0.000000 5 C 2.430371 2.830451 2.516035 1.458918 0.000000 6 C 1.450050 2.441591 2.868077 2.449150 1.352119 7 H 1.090421 2.132076 3.455996 3.928165 3.393438 8 H 2.132865 1.088804 2.185636 3.470405 3.919187 9 H 3.433223 3.919522 3.488123 2.185918 1.089453 10 H 2.185358 3.402153 3.954570 3.448410 2.133200 11 O 4.743694 4.109899 2.976624 2.587092 3.572389 12 S 4.802493 3.857533 2.851889 3.184350 4.338109 13 O 5.991017 4.882563 3.837972 4.329877 5.621654 14 C 4.183393 3.731318 2.434138 1.346726 2.441919 15 H 4.849304 4.608782 3.425716 2.141460 2.723223 16 H 4.865988 4.161412 2.719730 2.133835 3.427464 17 C 3.700240 2.464538 1.373062 2.485071 3.789691 18 H 4.590410 3.436378 2.168221 2.828329 4.255490 19 H 4.040630 2.692476 2.140338 3.468569 4.653473 6 7 8 9 10 6 C 0.000000 7 H 2.182992 0.000000 8 H 3.440442 2.482989 0.000000 9 H 2.133349 4.306403 5.008122 0.000000 10 H 1.087702 2.472036 4.310110 2.489450 0.000000 11 O 4.524111 5.745377 4.759594 3.901637 5.430909 12 S 5.016599 5.709822 4.187196 4.936291 6.011484 13 O 6.321830 6.868050 5.000107 6.211006 7.351919 14 C 3.670380 5.272931 4.605756 2.660488 4.570945 15 H 4.060421 5.915294 5.547832 2.500872 4.792312 16 H 4.569216 5.947431 4.866286 3.709965 5.526763 17 C 4.240903 4.593529 2.667660 4.661727 5.327122 18 H 4.934523 5.532803 3.689450 4.970497 6.012177 19 H 4.873939 4.753301 2.436574 5.601230 5.934361 11 12 13 14 15 11 O 0.000000 12 S 1.453554 0.000000 13 O 2.592789 1.431543 0.000000 14 C 2.114695 3.043173 3.983756 0.000000 15 H 2.398011 3.657726 4.610383 1.086067 0.000000 16 H 2.311118 2.919692 3.487390 1.077992 1.815607 17 C 3.023371 2.400000 2.904096 2.871446 3.927278 18 H 3.127366 2.655402 2.803031 2.741467 3.761216 19 H 3.834351 2.868217 3.080914 3.950818 4.997004 16 17 18 19 16 H 0.000000 17 C 2.625634 0.000000 18 H 2.110109 1.082291 0.000000 19 H 3.665461 1.084720 1.795529 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734682 -1.080978 -0.474718 2 6 0 -1.563076 -1.548683 0.015164 3 6 0 -0.559015 -0.650173 0.585129 4 6 0 -0.843660 0.783990 0.527287 5 6 0 -2.100674 1.229103 -0.064520 6 6 0 -3.017104 0.340839 -0.511027 7 1 0 -3.498842 -1.760703 -0.852942 8 1 0 -1.344400 -2.615058 0.037954 9 1 0 -2.279332 2.302690 -0.113520 10 1 0 -3.975091 0.664306 -0.911932 11 8 0 1.423382 1.195573 -0.649219 12 16 0 1.974176 -0.149372 -0.625415 13 8 0 3.221753 -0.580516 -0.071356 14 6 0 0.089277 1.671898 0.920882 15 1 0 0.074554 2.716231 0.623070 16 1 0 0.895220 1.416880 1.589829 17 6 0 0.619241 -1.145328 1.086959 18 1 0 1.193427 -0.654258 1.861889 19 1 0 0.844722 -2.204599 1.025962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0260046 0.6968697 0.5994870 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8099359644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.012151 -0.005234 -0.012307 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.452994373234E-03 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0000 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 -0.000602956 -0.000168679 0.000059880 2 6 0.001265031 0.000523553 -0.001183439 3 6 -0.000589379 -0.004391891 0.006327349 4 6 -0.016283479 -0.012281635 -0.001141532 5 6 -0.000836517 -0.001483439 -0.001591775 6 6 -0.001117959 -0.000641625 -0.001258200 7 1 -0.000305469 0.000549116 -0.000351235 8 1 0.000190746 -0.000165420 -0.000040509 9 1 0.000428793 0.000447481 0.000468927 10 1 -0.000317832 -0.000686898 -0.000431547 11 8 0.003183062 -0.005786888 0.001741049 12 16 0.004326992 -0.000253255 0.000488701 13 8 -0.002003852 0.001519707 -0.001872758 14 6 0.016205036 0.017097110 -0.001271201 15 1 -0.002052538 0.001083470 0.005051775 16 1 0.004652228 0.001288689 0.001003512 17 6 -0.010277888 0.000309803 -0.001900280 18 1 0.002488930 0.001939073 -0.004267930 19 1 0.001647052 0.001101730 0.000169213 ------------------------------------------------------------------- Cartesian Forces: Max 0.017097110 RMS 0.004812239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027943678 RMS 0.003911047 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -6.87D-03 DEPred=-1.11D-02 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 7.1352D-01 1.6558D+00 Trust test= 6.19D-01 RLast= 5.52D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.01060 0.01351 0.01566 0.01722 Eigenvalues --- 0.01945 0.02078 0.02093 0.02107 0.02118 Eigenvalues --- 0.02119 0.02131 0.03013 0.04424 0.06156 Eigenvalues --- 0.11756 0.11982 0.14830 0.15606 0.15943 Eigenvalues --- 0.15992 0.15998 0.16000 0.16063 0.20742 Eigenvalues --- 0.21984 0.22603 0.22688 0.24528 0.25076 Eigenvalues --- 0.28645 0.32223 0.32573 0.32869 0.33029 Eigenvalues --- 0.34098 0.34874 0.34899 0.34994 0.35006 Eigenvalues --- 0.35935 0.40489 0.41625 0.43888 0.45578 Eigenvalues --- 0.45854 0.50920 0.53986 0.887571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.79721343D-03 EMin= 5.56081148D-03 Quartic linear search produced a step of -0.18886. Iteration 1 RMS(Cart)= 0.06437563 RMS(Int)= 0.00821426 Iteration 2 RMS(Cart)= 0.00948595 RMS(Int)= 0.00072059 Iteration 3 RMS(Cart)= 0.00021599 RMS(Int)= 0.00068877 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00068877 Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55735 0.00010 0.00104 -0.00277 -0.00173 2.55562 R2 2.74020 -0.00092 -0.00266 0.00244 -0.00040 2.73980 R3 2.06060 0.00002 0.00008 0.00009 0.00016 2.06076 R4 2.76464 -0.00032 -0.00070 0.00167 0.00115 2.76579 R5 2.05754 0.00019 0.00013 0.00032 0.00046 2.05800 R6 2.76520 -0.00021 -0.00180 0.00082 -0.00076 2.76445 R7 2.59471 -0.00807 0.00353 -0.03327 -0.02976 2.56495 R8 2.75696 0.00238 0.00108 0.00410 0.00518 2.76213 R9 2.54494 0.02794 0.02181 0.02670 0.04858 2.59352 R10 2.55514 0.00234 0.00213 -0.00042 0.00153 2.55666 R11 2.05877 0.00041 0.00029 0.00061 0.00090 2.05966 R12 2.05546 0.00014 0.00002 0.00030 0.00032 2.05578 R13 2.74682 -0.00002 0.00725 -0.02466 -0.01743 2.72938 R14 3.99620 0.00213 0.00000 0.00000 0.00000 3.99620 R15 2.70522 -0.00283 0.00282 -0.00721 -0.00439 2.70084 R16 4.53534 0.00178 0.00000 0.00000 0.00000 4.53534 R17 2.05237 -0.00011 0.00068 -0.00292 -0.00224 2.05013 R18 2.03711 0.00386 0.00176 0.00477 0.00653 2.04364 R19 2.04523 -0.00046 -0.00085 -0.00235 -0.00320 2.04203 R20 2.04982 -0.00087 -0.00046 -0.00337 -0.00383 2.04599 A1 2.11362 -0.00081 -0.00058 -0.00308 -0.00367 2.10996 A2 2.11395 0.00108 -0.00203 0.00855 0.00643 2.12038 A3 2.05561 -0.00027 0.00261 -0.00542 -0.00290 2.05271 A4 2.12110 0.00002 0.00010 0.00102 0.00147 2.12256 A5 2.11758 0.00021 -0.00283 0.00551 0.00239 2.11997 A6 2.04375 -0.00019 0.00278 -0.00571 -0.00323 2.04052 A7 2.04096 0.00310 0.00190 0.00613 0.00737 2.04833 A8 2.10580 0.00104 -0.00029 -0.00065 -0.00251 2.10329 A9 2.13509 -0.00430 -0.00152 -0.00989 -0.01271 2.12238 A10 2.07449 -0.00399 -0.00228 -0.01033 -0.01228 2.06221 A11 2.09426 0.00287 0.00817 0.00620 0.01433 2.10858 A12 2.11096 0.00107 -0.00550 0.00230 -0.00351 2.10745 A13 2.11472 0.00162 0.00102 0.00663 0.00769 2.12241 A14 2.04901 -0.00142 0.00277 -0.01148 -0.00872 2.04029 A15 2.11926 -0.00021 -0.00386 0.00490 0.00103 2.12029 A16 2.09887 0.00006 -0.00011 -0.00027 -0.00052 2.09836 A17 2.06277 -0.00087 0.00227 -0.00741 -0.00507 2.05770 A18 2.12151 0.00081 -0.00216 0.00769 0.00560 2.12711 A19 2.02118 0.00428 0.00052 0.03144 0.03235 2.05353 A20 2.23349 -0.00070 -0.01070 0.01492 0.00422 2.23771 A21 1.64239 0.00329 0.01470 0.01892 0.03401 1.67640 A22 2.14652 -0.00224 -0.00910 -0.00135 -0.01172 2.13480 A23 2.14517 0.00382 0.00934 0.01048 0.01977 2.16494 A24 1.59235 0.00587 -0.00573 0.05812 0.05206 1.64441 A25 1.50654 -0.00611 0.00124 -0.03265 -0.03105 1.47550 A26 1.99081 -0.00171 -0.00105 -0.01093 -0.01209 1.97872 A27 2.15714 0.00049 0.00260 0.01332 0.01281 2.16995 A28 2.10596 0.00246 0.00198 0.02240 0.02125 2.12722 A29 1.95311 -0.00109 -0.00219 0.01173 0.00632 1.95943 D1 0.05051 0.00032 -0.00088 0.00905 0.00825 0.05876 D2 -3.13425 0.00151 0.00108 0.03222 0.03349 -3.10076 D3 -3.08834 -0.00061 -0.00145 -0.01120 -0.01269 -3.10103 D4 0.01009 0.00058 0.00050 0.01197 0.01255 0.02264 D5 0.01174 -0.00072 -0.00029 -0.01414 -0.01441 -0.00267 D6 -3.13841 -0.00057 0.00016 -0.01277 -0.01259 3.13219 D7 -3.13251 0.00017 0.00027 0.00547 0.00576 -3.12675 D8 0.00052 0.00033 0.00071 0.00685 0.00758 0.00810 D9 -0.06326 0.00046 0.00227 0.00244 0.00462 -0.05864 D10 3.13240 0.00386 0.00043 0.09266 0.09345 -3.05733 D11 3.11975 -0.00069 0.00049 -0.02005 -0.01965 3.10010 D12 0.03223 0.00271 -0.00135 0.07017 0.06918 0.10141 D13 0.01760 -0.00104 -0.00262 -0.00950 -0.01198 0.00562 D14 -3.03531 -0.00051 -0.00852 0.01358 0.00526 -3.03005 D15 3.10415 -0.00432 -0.00070 -0.10104 -0.10150 3.00265 D16 0.05124 -0.00379 -0.00660 -0.07795 -0.08426 -0.03302 D17 -2.67388 -0.00630 0.03159 -0.30937 -0.27778 -2.95166 D18 0.05123 -0.00100 0.03865 -0.16549 -0.12621 -0.07498 D19 0.52476 -0.00296 0.02956 -0.21470 -0.18577 0.33899 D20 -3.03332 0.00234 0.03662 -0.07083 -0.03420 -3.06752 D21 0.04203 0.00077 0.00165 0.00507 0.00663 0.04866 D22 -3.12064 0.00039 -0.00114 0.00802 0.00676 -3.11388 D23 3.09407 0.00033 0.00807 -0.01805 -0.00966 3.08441 D24 -0.06860 -0.00005 0.00528 -0.01510 -0.00953 -0.07813 D25 1.15379 -0.00710 -0.01909 0.01063 -0.00839 1.14540 D26 2.79695 0.00182 -0.01813 0.09251 0.07442 2.87138 D27 -0.38674 -0.00214 -0.03171 0.03680 0.00523 -0.38151 D28 -1.89724 -0.00631 -0.02523 0.03485 0.00972 -1.88752 D29 -0.25408 0.00262 -0.02427 0.11673 0.09253 -0.16155 D30 2.84542 -0.00135 -0.03785 0.06102 0.02334 2.86875 D31 -0.05790 0.00007 -0.00018 0.00650 0.00633 -0.05157 D32 3.09255 -0.00009 -0.00066 0.00516 0.00448 3.09703 D33 3.10563 0.00048 0.00258 0.00363 0.00630 3.11192 D34 -0.02711 0.00033 0.00210 0.00229 0.00446 -0.02266 D35 -1.65891 -0.00283 -0.00448 -0.05162 -0.05610 -1.71500 D36 -1.14134 -0.00330 -0.01410 0.11732 0.10434 -1.03700 D37 2.99166 -0.00188 -0.00526 0.11151 0.10513 3.09680 D38 1.00134 0.00016 -0.00455 0.12583 0.12126 1.12260 Item Value Threshold Converged? Maximum Force 0.027942 0.000450 NO RMS Force 0.003945 0.000300 NO Maximum Displacement 0.440411 0.001800 NO RMS Displacement 0.070526 0.001200 NO Predicted change in Energy=-3.890869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217936 0.638333 0.030031 2 6 0 0.966814 0.084258 0.373957 3 6 0 2.084508 0.898838 0.852833 4 6 0 1.898020 2.349613 0.875138 5 6 0 0.614428 2.886965 0.427828 6 6 0 -0.402383 2.076177 0.054823 7 1 0 -1.061316 0.026036 -0.290922 8 1 0 1.127400 -0.991664 0.322726 9 1 0 0.507003 3.971585 0.427690 10 1 0 -1.372703 2.470032 -0.239832 11 8 0 4.110264 2.727802 -0.514211 12 16 0 4.511975 1.352921 -0.699721 13 8 0 5.760325 0.743585 -0.363553 14 6 0 2.939577 3.187598 1.185794 15 1 0 2.909929 4.251747 0.976807 16 1 0 3.815332 2.884043 1.742965 17 6 0 3.293545 0.333254 1.099085 18 1 0 4.106747 0.830710 1.607936 19 1 0 3.452522 -0.734610 1.017740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352374 0.000000 3 C 2.458885 1.463593 0.000000 4 C 2.849553 2.500031 1.462881 0.000000 5 C 2.430518 2.825286 2.508867 1.461657 0.000000 6 C 1.449838 2.438091 2.864886 2.457547 1.352928 7 H 1.090508 2.135126 3.459215 3.939082 3.392585 8 H 2.133657 1.089047 2.184278 3.473204 3.913816 9 H 3.434274 3.914795 3.480093 2.183102 1.089927 10 H 2.182072 3.397351 3.951567 3.457642 2.137357 11 O 4.836879 4.202195 3.052475 2.639572 3.624037 12 S 4.838928 3.915412 2.917055 3.210349 4.337687 13 O 5.992127 4.894525 3.874961 4.362463 5.630330 14 C 4.219529 3.765845 2.465852 1.372432 2.463982 15 H 4.872031 4.637573 3.455240 2.156945 2.726414 16 H 4.923881 4.222207 2.780131 2.171365 3.460547 17 C 3.683265 2.449793 1.357312 2.462386 3.761608 18 H 4.607567 3.455297 2.159693 2.778945 4.221035 19 H 4.041386 2.695134 2.137009 3.456767 4.638812 6 7 8 9 10 6 C 0.000000 7 H 2.181011 0.000000 8 H 3.438555 2.490534 0.000000 9 H 2.135084 4.306203 5.002975 0.000000 10 H 1.087872 2.464283 4.307010 2.496706 0.000000 11 O 4.594823 5.839062 4.840700 3.926534 5.495877 12 S 5.024276 5.743632 4.242384 4.916122 6.007402 13 O 6.319003 6.859660 4.994603 6.216385 7.340028 14 C 3.699060 5.308795 4.636282 2.665853 4.598159 15 H 4.068731 5.935870 5.576611 2.480741 4.795379 16 H 4.614281 6.007212 4.925766 3.722599 5.569435 17 C 4.217599 4.581628 2.655244 4.631743 5.303998 18 H 4.929057 5.564354 3.721468 4.921000 6.010491 19 H 4.867034 4.760873 2.440351 5.583235 5.927396 11 12 13 14 15 11 O 0.000000 12 S 1.444328 0.000000 13 O 2.585056 1.429223 0.000000 14 C 2.114695 3.064905 4.041076 0.000000 15 H 2.446701 3.712208 4.714714 1.084881 0.000000 16 H 2.281718 2.965866 3.577985 1.081450 1.810350 17 C 3.000603 2.400000 2.897013 2.877515 3.939125 18 H 2.846486 2.400458 2.574622 2.663722 3.678885 19 H 3.842889 2.903429 3.069036 3.959176 5.015958 16 17 18 19 16 H 0.000000 17 C 2.682046 0.000000 18 H 2.078301 1.080597 0.000000 19 H 3.708400 1.082692 1.796265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758578 -1.082111 -0.461724 2 6 0 -1.603926 -1.548048 0.066100 3 6 0 -0.598479 -0.645615 0.628944 4 6 0 -0.855141 0.791299 0.531862 5 6 0 -2.093363 1.228958 -0.109777 6 6 0 -3.012928 0.342176 -0.555235 7 1 0 -3.522653 -1.758322 -0.846609 8 1 0 -1.386981 -2.614498 0.106609 9 1 0 -2.251364 2.304006 -0.194919 10 1 0 -3.954048 0.663277 -0.996429 11 8 0 1.499197 1.209462 -0.585983 12 16 0 1.986708 -0.149455 -0.627973 13 8 0 3.207986 -0.667386 -0.096086 14 6 0 0.095785 1.702887 0.916981 15 1 0 0.043080 2.749533 0.636411 16 1 0 0.904645 1.482018 1.599986 17 6 0 0.593539 -1.127437 1.063957 18 1 0 1.308635 -0.556276 1.638502 19 1 0 0.812444 -2.187722 1.073928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072024 0.6912457 0.5923637 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2955899297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004341 0.001562 0.004073 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.193970748973E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053844 -0.000644233 -0.001089634 2 6 -0.001653176 -0.000615296 0.002022037 3 6 -0.005412483 0.003331901 -0.003696043 4 6 0.004908338 0.007203497 0.002663060 5 6 0.000968235 -0.000570622 0.000493630 6 6 0.000025386 0.000713541 0.000395413 7 1 0.000109841 0.000256155 -0.000180923 8 1 -0.000303013 -0.000214168 0.000768156 9 1 -0.000031939 0.000220477 0.000088880 10 1 0.000131472 -0.000101703 -0.000283184 11 8 -0.000333927 -0.000200525 0.000890929 12 16 0.006063043 -0.002602522 -0.006299649 13 8 -0.000601495 0.000695381 -0.002150442 14 6 -0.008838072 -0.001409275 -0.002361098 15 1 -0.001373446 -0.000365167 0.002151926 16 1 0.000804457 -0.000453527 -0.000960547 17 6 0.005016187 -0.003919796 -0.000145654 18 1 -0.000532165 -0.001333448 0.007712318 19 1 0.001106601 0.000009329 -0.000019174 ------------------------------------------------------------------- Cartesian Forces: Max 0.008838072 RMS 0.002766213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011395854 RMS 0.002746612 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.49D-03 DEPred=-3.89D-03 R= 3.82D-01 Trust test= 3.82D-01 RLast= 4.79D-01 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.01229 0.01316 0.01505 0.01889 Eigenvalues --- 0.02054 0.02083 0.02104 0.02115 0.02119 Eigenvalues --- 0.02128 0.02295 0.03348 0.04240 0.06155 Eigenvalues --- 0.11113 0.11949 0.13773 0.15616 0.15930 Eigenvalues --- 0.15996 0.15997 0.16000 0.16067 0.20680 Eigenvalues --- 0.21984 0.22532 0.23038 0.24452 0.24946 Eigenvalues --- 0.29944 0.32329 0.32592 0.32854 0.33055 Eigenvalues --- 0.34478 0.34884 0.34907 0.34994 0.35019 Eigenvalues --- 0.36549 0.40955 0.41841 0.44244 0.45709 Eigenvalues --- 0.45924 0.49005 0.56003 0.885851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30851651D-03 EMin= 5.61209124D-03 Quartic linear search produced a step of -0.35153. Iteration 1 RMS(Cart)= 0.06734875 RMS(Int)= 0.00443286 Iteration 2 RMS(Cart)= 0.00473028 RMS(Int)= 0.00017013 Iteration 3 RMS(Cart)= 0.00002772 RMS(Int)= 0.00016946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016946 Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55562 0.00058 0.00061 -0.00009 0.00045 2.55607 R2 2.73980 0.00083 0.00014 -0.00059 -0.00044 2.73935 R3 2.06076 -0.00018 -0.00006 -0.00023 -0.00029 2.06047 R4 2.76579 0.00123 -0.00041 0.00164 0.00116 2.76695 R5 2.05800 0.00013 -0.00016 0.00049 0.00033 2.05833 R6 2.76445 -0.00020 0.00027 0.00198 0.00229 2.76674 R7 2.56495 0.00941 0.01046 -0.00428 0.00616 2.57111 R8 2.76213 -0.00145 -0.00182 0.00077 -0.00098 2.76115 R9 2.59352 -0.01085 -0.01708 0.01913 0.00212 2.59564 R10 2.55666 -0.00014 -0.00054 0.00131 0.00084 2.55751 R11 2.05966 0.00022 -0.00031 0.00100 0.00069 2.06035 R12 2.05578 -0.00008 -0.00011 0.00006 -0.00006 2.05572 R13 2.72938 0.00547 0.00613 -0.00002 0.00609 2.73547 R14 3.99620 0.00441 0.00000 0.00000 0.00000 3.99620 R15 2.70084 -0.00133 0.00154 -0.00340 -0.00186 2.69898 R16 4.53534 0.00628 0.00000 0.00000 0.00000 4.53534 R17 2.05013 -0.00074 0.00079 -0.00368 -0.00289 2.04724 R18 2.04364 0.00028 -0.00230 0.00543 0.00313 2.04677 R19 2.04203 0.00262 0.00113 0.00194 0.00307 2.04510 R20 2.04599 0.00015 0.00135 -0.00251 -0.00116 2.04483 A1 2.10996 0.00010 0.00129 -0.00240 -0.00117 2.10879 A2 2.12038 0.00013 -0.00226 0.00484 0.00264 2.12302 A3 2.05271 -0.00022 0.00102 -0.00255 -0.00147 2.05124 A4 2.12256 -0.00035 -0.00052 0.00135 0.00069 2.12325 A5 2.11997 0.00011 -0.00084 0.00082 0.00008 2.12005 A6 2.04052 0.00024 0.00114 -0.00189 -0.00066 2.03986 A7 2.04833 -0.00086 -0.00259 0.00413 0.00181 2.05014 A8 2.10329 0.00267 0.00088 0.00015 0.00147 2.10476 A9 2.12238 -0.00162 0.00447 -0.00852 -0.00349 2.11888 A10 2.06221 0.00156 0.00432 -0.00759 -0.00361 2.05860 A11 2.10858 -0.00321 -0.00504 0.00915 0.00398 2.11257 A12 2.10745 0.00154 0.00123 -0.00647 -0.00567 2.10178 A13 2.12241 -0.00046 -0.00270 0.00568 0.00307 2.12548 A14 2.04029 0.00021 0.00306 -0.00581 -0.00283 2.03746 A15 2.12029 0.00027 -0.00036 0.00037 -0.00007 2.12022 A16 2.09836 0.00006 0.00018 -0.00007 0.00016 2.09852 A17 2.05770 -0.00013 0.00178 -0.00380 -0.00205 2.05565 A18 2.12711 0.00007 -0.00197 0.00384 0.00184 2.12895 A19 2.05353 0.01140 -0.01137 0.03927 0.02830 2.08183 A20 2.23771 0.00092 -0.00148 0.00181 0.00033 2.23804 A21 1.67640 -0.00593 -0.01196 0.00456 -0.00697 1.66943 A22 2.13480 0.00027 0.00412 -0.01202 -0.00752 2.12728 A23 2.16494 -0.00032 -0.00695 0.01882 0.01191 2.17685 A24 1.64441 0.00322 -0.01830 0.05226 0.03367 1.67808 A25 1.47550 0.00227 0.01091 -0.03463 -0.02354 1.45195 A26 1.97872 0.00015 0.00425 -0.00896 -0.00451 1.97422 A27 2.16995 -0.00108 -0.00450 -0.00264 -0.00749 2.16246 A28 2.12722 0.00106 -0.00747 0.00671 -0.00111 2.12611 A29 1.95943 -0.00113 -0.00222 -0.01494 -0.01753 1.94190 D1 0.05876 -0.00070 -0.00290 -0.01274 -0.01570 0.04306 D2 -3.10076 -0.00106 -0.01177 0.00608 -0.00577 -3.10653 D3 -3.10103 -0.00019 0.00446 -0.02042 -0.01595 -3.11698 D4 0.02264 -0.00055 -0.00441 -0.00159 -0.00602 0.01662 D5 -0.00267 0.00047 0.00506 -0.00461 0.00045 -0.00222 D6 3.13219 0.00014 0.00442 -0.00924 -0.00478 3.12740 D7 -3.12675 -0.00002 -0.00202 0.00270 0.00065 -3.12610 D8 0.00810 -0.00036 -0.00267 -0.00193 -0.00458 0.00352 D9 -0.05864 0.00025 -0.00162 0.02354 0.02197 -0.03667 D10 -3.05733 -0.00108 -0.03285 0.05697 0.02396 -3.03337 D11 3.10010 0.00060 0.00691 0.00551 0.01247 3.11257 D12 0.10141 -0.00074 -0.02432 0.03894 0.01446 0.11587 D13 0.00562 0.00041 0.00421 -0.01779 -0.01357 -0.00794 D14 -3.03005 0.00149 -0.00185 0.03497 0.03319 -2.99686 D15 3.00265 0.00213 0.03568 -0.05084 -0.01514 2.98751 D16 -0.03302 0.00322 0.02962 0.00192 0.03162 -0.00140 D17 -2.95166 0.00686 0.09765 0.04560 0.14311 -2.80855 D18 -0.07498 0.00111 0.04437 -0.00967 0.03466 -0.04032 D19 0.33899 0.00538 0.06530 0.07939 0.14473 0.48372 D20 -3.06752 -0.00037 0.01202 0.02411 0.03627 -3.03124 D21 0.04866 -0.00064 -0.00233 0.00183 -0.00057 0.04809 D22 -3.11388 0.00016 -0.00238 0.01494 0.01251 -3.10137 D23 3.08441 -0.00202 0.00340 -0.04991 -0.04642 3.03799 D24 -0.07813 -0.00123 0.00335 -0.03679 -0.03334 -0.11147 D25 1.14540 0.00022 0.00295 -0.03049 -0.02744 1.11796 D26 2.87138 0.00025 -0.02616 0.03279 0.00679 2.87817 D27 -0.38151 0.00148 -0.00184 0.00688 0.00512 -0.37639 D28 -1.88752 0.00134 -0.00342 0.02367 0.02033 -1.86719 D29 -0.16155 0.00137 -0.03253 0.08695 0.05456 -0.10699 D30 2.86875 0.00261 -0.00820 0.06104 0.05289 2.92164 D31 -0.05157 0.00022 -0.00222 0.00970 0.00754 -0.04404 D32 3.09703 0.00057 -0.00158 0.01455 0.01301 3.11004 D33 3.11192 -0.00061 -0.00221 -0.00394 -0.00612 3.10580 D34 -0.02266 -0.00025 -0.00157 0.00091 -0.00065 -0.02331 D35 -1.71500 -0.00402 0.01972 -0.21882 -0.19910 -1.91411 D36 -1.03700 0.00042 -0.03668 0.07529 0.03817 -0.99883 D37 3.09680 0.00051 -0.03696 0.07768 0.04096 3.13776 D38 1.12260 0.00051 -0.04263 0.09183 0.04939 1.17199 Item Value Threshold Converged? Maximum Force 0.011087 0.000450 NO RMS Force 0.002651 0.000300 NO Maximum Displacement 0.453407 0.001800 NO RMS Displacement 0.068168 0.001200 NO Predicted change in Energy=-1.949738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199038 0.639037 0.008432 2 6 0 0.975870 0.086763 0.388099 3 6 0 2.083933 0.904313 0.885806 4 6 0 1.892403 2.355534 0.914873 5 6 0 0.618018 2.887785 0.437828 6 6 0 -0.385971 2.076353 0.031374 7 1 0 -1.031875 0.028054 -0.340793 8 1 0 1.138793 -0.989316 0.344431 9 1 0 0.510990 3.972794 0.431869 10 1 0 -1.346212 2.468063 -0.297111 11 8 0 4.089790 2.700781 -0.493309 12 16 0 4.467021 1.320290 -0.710894 13 8 0 5.763527 0.730882 -0.603486 14 6 0 2.934500 3.201808 1.205578 15 1 0 2.882728 4.264477 1.001366 16 1 0 3.831565 2.914823 1.740397 17 6 0 3.296782 0.344007 1.143132 18 1 0 4.049956 0.798222 1.773703 19 1 0 3.471275 -0.717447 1.025820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352614 0.000000 3 C 2.460105 1.464207 0.000000 4 C 2.853441 2.502967 1.464094 0.000000 5 C 2.430809 2.824227 2.506742 1.461137 0.000000 6 C 1.449602 2.437280 2.864290 2.459574 1.353374 7 H 1.090356 2.136767 3.461305 3.942748 3.392117 8 H 2.134062 1.089219 2.184539 3.475825 3.913036 9 H 3.434730 3.913983 3.477900 2.181084 1.090291 10 H 2.180527 3.395905 3.951013 3.459797 2.138808 11 O 4.785037 4.160104 3.025346 2.632618 3.599332 12 S 4.770078 3.862319 2.898551 3.216132 4.311778 13 O 5.994586 4.931510 3.973347 4.464360 5.675635 14 C 4.221376 3.769351 2.470668 1.373556 2.460516 15 H 4.860763 4.633087 3.455739 2.152275 2.709569 16 H 4.942132 4.240474 2.797623 2.180515 3.467608 17 C 3.687187 2.454156 1.360574 2.463863 3.760856 18 H 4.603854 3.446168 2.159829 2.796041 4.234269 19 H 4.043059 2.698237 2.138791 3.456639 4.635139 6 7 8 9 10 6 C 0.000000 7 H 2.179731 0.000000 8 H 3.438203 2.493266 0.000000 9 H 2.135749 4.305625 5.002431 0.000000 10 H 1.087842 2.460561 4.305844 2.498965 0.000000 11 O 4.549466 5.779116 4.798647 3.909192 5.444517 12 S 4.967306 5.660804 4.186298 4.898149 5.939888 13 O 6.326901 6.836700 5.024520 6.258682 7.325302 14 C 3.697423 5.310001 4.640222 2.658279 4.595754 15 H 4.051316 5.922228 5.574515 2.456531 4.774628 16 H 4.627246 6.026428 4.943890 3.722603 5.582151 17 C 4.218969 4.586843 2.659435 4.629754 5.305026 18 H 4.934246 5.557811 3.703105 4.939910 6.016250 19 H 4.865448 4.764637 2.445133 5.578030 5.925014 11 12 13 14 15 11 O 0.000000 12 S 1.447550 0.000000 13 O 2.587284 1.428239 0.000000 14 C 2.114695 3.092182 4.169122 0.000000 15 H 2.477135 3.756335 4.833306 1.083351 0.000000 16 H 2.258746 2.992518 3.741104 1.083106 1.807769 17 C 2.976774 2.400000 3.047159 2.881349 3.944822 18 H 2.959841 2.572881 2.931192 2.710025 3.738162 19 H 3.791385 2.856581 3.163340 3.959924 5.016628 16 17 18 19 16 H 0.000000 17 C 2.692918 0.000000 18 H 2.128098 1.082221 0.000000 19 H 3.719383 1.082079 1.786464 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710542 -1.122229 -0.481348 2 6 0 -1.575134 -1.552805 0.114486 3 6 0 -0.603223 -0.616872 0.683099 4 6 0 -0.881286 0.813679 0.542473 5 6 0 -2.099209 1.208611 -0.161526 6 6 0 -2.982344 0.294298 -0.625990 7 1 0 -3.444954 -1.820022 -0.884585 8 1 0 -1.345021 -2.614002 0.199966 9 1 0 -2.267274 2.278330 -0.288769 10 1 0 -3.904110 0.585330 -1.125038 11 8 0 1.477487 1.190807 -0.564162 12 16 0 1.962825 -0.172719 -0.589583 13 8 0 3.261003 -0.655433 -0.240889 14 6 0 0.054682 1.755147 0.894975 15 1 0 -0.027992 2.789171 0.582555 16 1 0 0.877227 1.581800 1.577974 17 6 0 0.588336 -1.063481 1.164647 18 1 0 1.211332 -0.502370 1.848922 19 1 0 0.839992 -2.115808 1.177819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9681274 0.6918583 0.5960475 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 336.8017976637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013556 0.001698 -0.004349 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320527123159E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066077 -0.000140363 -0.000640769 2 6 0.000124045 0.000089160 0.000269309 3 6 -0.004489268 0.004303428 -0.002793106 4 6 0.006205210 0.005148373 0.000820430 5 6 0.000113914 -0.000303552 0.000923332 6 6 0.000391422 0.000647849 0.000158613 7 1 0.000075981 -0.000012258 0.000216822 8 1 -0.000342117 -0.000070352 0.000808800 9 1 -0.000458265 0.000138224 0.000367632 10 1 0.000168261 0.000134108 -0.000058182 11 8 -0.000370366 -0.001701368 0.000832676 12 16 0.004958829 0.000145688 -0.003433870 13 8 -0.002996776 -0.000395891 0.001088704 14 6 -0.008127212 -0.003206511 -0.001399932 15 1 -0.000693853 0.000419643 0.001318629 16 1 -0.000806285 -0.000824118 -0.000828063 17 6 0.004751770 -0.005037572 0.003326529 18 1 0.000948035 0.001369542 -0.000750222 19 1 0.000480597 -0.000704029 -0.000227333 ------------------------------------------------------------------- Cartesian Forces: Max 0.008127212 RMS 0.002338765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010187472 RMS 0.001686227 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.27D-03 DEPred=-1.95D-03 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 1.2000D+00 9.8484D-01 Trust test= 6.49D-01 RLast= 3.28D-01 DXMaxT set to 9.85D-01 ITU= 1 0 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00586 0.01297 0.01398 0.01568 0.01898 Eigenvalues --- 0.01939 0.02087 0.02105 0.02117 0.02120 Eigenvalues --- 0.02127 0.02642 0.03834 0.04710 0.06025 Eigenvalues --- 0.10116 0.12044 0.13112 0.15618 0.15918 Eigenvalues --- 0.15997 0.15999 0.16004 0.16062 0.20732 Eigenvalues --- 0.21990 0.22584 0.23407 0.24482 0.24903 Eigenvalues --- 0.29151 0.32016 0.32540 0.32862 0.32988 Eigenvalues --- 0.34184 0.34864 0.34900 0.34994 0.35006 Eigenvalues --- 0.36140 0.41456 0.42163 0.44279 0.45677 Eigenvalues --- 0.45965 0.51495 0.60834 0.884801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.32912546D-04 EMin= 5.85615742D-03 Quartic linear search produced a step of -0.22104. Iteration 1 RMS(Cart)= 0.02563678 RMS(Int)= 0.00047224 Iteration 2 RMS(Cart)= 0.00056013 RMS(Int)= 0.00006364 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00006364 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55607 0.00026 -0.00010 0.00135 0.00125 2.55732 R2 2.73935 0.00042 0.00010 0.00037 0.00047 2.73982 R3 2.06047 -0.00012 0.00006 -0.00053 -0.00046 2.06001 R4 2.76695 -0.00018 -0.00026 -0.00055 -0.00081 2.76614 R5 2.05833 -0.00001 -0.00007 0.00015 0.00007 2.05840 R6 2.76674 -0.00012 -0.00051 0.00163 0.00113 2.76787 R7 2.57111 0.00779 -0.00136 0.02086 0.01950 2.59061 R8 2.76115 -0.00072 0.00022 -0.00320 -0.00298 2.75817 R9 2.59564 -0.01019 -0.00047 -0.01505 -0.01550 2.58014 R10 2.55751 -0.00081 -0.00019 -0.00003 -0.00022 2.55729 R11 2.06035 0.00018 -0.00015 0.00073 0.00058 2.06093 R12 2.05572 -0.00008 0.00001 -0.00016 -0.00015 2.05558 R13 2.73547 0.00115 -0.00135 0.01237 0.01102 2.74649 R14 3.99620 0.00229 0.00000 0.00000 0.00000 3.99620 R15 2.69898 -0.00248 0.00041 -0.00359 -0.00318 2.69580 R16 4.53534 0.00033 0.00000 0.00000 0.00000 4.53534 R17 2.04724 0.00020 0.00064 -0.00058 0.00006 2.04729 R18 2.04677 -0.00086 -0.00069 0.00182 0.00113 2.04790 R19 2.04510 0.00080 -0.00068 0.00574 0.00506 2.05017 R20 2.04483 0.00079 0.00026 0.00213 0.00239 2.04722 A1 2.10879 0.00013 0.00026 -0.00001 0.00018 2.10897 A2 2.12302 -0.00015 -0.00058 0.00206 0.00148 2.12450 A3 2.05124 0.00003 0.00033 -0.00186 -0.00154 2.04970 A4 2.12325 -0.00006 -0.00015 0.00000 -0.00019 2.12306 A5 2.12005 -0.00001 -0.00002 0.00090 0.00091 2.12096 A6 2.03986 0.00007 0.00015 -0.00089 -0.00072 2.03915 A7 2.05014 -0.00071 -0.00040 -0.00015 -0.00063 2.04951 A8 2.10476 0.00005 -0.00032 0.00244 0.00209 2.10685 A9 2.11888 0.00073 0.00077 -0.00035 0.00043 2.11931 A10 2.05860 0.00107 0.00080 0.00093 0.00169 2.06029 A11 2.11257 -0.00163 -0.00088 -0.00214 -0.00294 2.10962 A12 2.10178 0.00065 0.00125 0.00245 0.00371 2.10549 A13 2.12548 -0.00037 -0.00068 0.00045 -0.00026 2.12521 A14 2.03746 0.00048 0.00063 -0.00124 -0.00059 2.03687 A15 2.12022 -0.00010 0.00002 0.00082 0.00087 2.12108 A16 2.09852 -0.00004 -0.00004 0.00039 0.00029 2.09882 A17 2.05565 0.00020 0.00045 -0.00174 -0.00127 2.05437 A18 2.12895 -0.00015 -0.00041 0.00144 0.00104 2.12999 A19 2.08183 0.00318 -0.00626 0.03457 0.02839 2.11022 A20 2.23804 0.00331 -0.00007 0.00962 0.00955 2.24759 A21 1.66943 0.00089 0.00154 0.00489 0.00638 1.67581 A22 2.12728 0.00107 0.00166 0.00380 0.00508 2.13236 A23 2.17685 -0.00171 -0.00263 -0.00561 -0.00836 2.16848 A24 1.67808 0.00111 -0.00744 0.04425 0.03661 1.71469 A25 1.45195 -0.00135 0.00520 -0.01489 -0.00970 1.44226 A26 1.97422 0.00054 0.00100 -0.00180 -0.00097 1.97325 A27 2.16246 -0.00057 0.00166 -0.00226 -0.00061 2.16185 A28 2.12611 0.00080 0.00024 0.01111 0.01135 2.13746 A29 1.94190 0.00019 0.00387 -0.00130 0.00257 1.94447 D1 0.04306 -0.00041 0.00347 -0.02499 -0.02153 0.02153 D2 -3.10653 -0.00058 0.00128 -0.02231 -0.02105 -3.12758 D3 -3.11698 -0.00003 0.00353 -0.01240 -0.00887 -3.12585 D4 0.01662 -0.00020 0.00133 -0.00972 -0.00839 0.00823 D5 -0.00222 -0.00006 -0.00010 -0.00167 -0.00177 -0.00399 D6 3.12740 0.00024 0.00106 0.00639 0.00744 3.13485 D7 -3.12610 -0.00043 -0.00014 -0.01379 -0.01393 -3.14004 D8 0.00352 -0.00013 0.00101 -0.00573 -0.00472 -0.00120 D9 -0.03667 0.00057 -0.00486 0.03036 0.02550 -0.01117 D10 -3.03337 -0.00009 -0.00530 0.01552 0.01020 -3.02317 D11 3.11257 0.00073 -0.00276 0.02779 0.02503 3.13760 D12 0.11587 0.00007 -0.00320 0.01295 0.00973 0.12560 D13 -0.00794 -0.00026 0.00300 -0.01033 -0.00733 -0.01527 D14 -2.99686 -0.00107 -0.00734 -0.01977 -0.02710 -3.02396 D15 2.98751 0.00034 0.00335 0.00488 0.00823 2.99574 D16 -0.00140 -0.00047 -0.00699 -0.00456 -0.01154 -0.01294 D17 -2.80855 -0.00105 -0.03163 0.00209 -0.02953 -2.83808 D18 -0.04032 0.00046 -0.00766 0.02776 0.02011 -0.02021 D19 0.48372 -0.00161 -0.03199 -0.01337 -0.04537 0.43835 D20 -3.03124 -0.00010 -0.00802 0.01230 0.00427 -3.02697 D21 0.04809 -0.00019 0.00012 -0.01519 -0.01508 0.03302 D22 -3.10137 -0.00035 -0.00276 -0.01038 -0.01316 -3.11453 D23 3.03799 0.00040 0.01026 -0.00622 0.00404 3.04203 D24 -0.11147 0.00024 0.00737 -0.00142 0.00596 -0.10551 D25 1.11796 -0.00078 0.00607 -0.01968 -0.01361 1.10435 D26 2.87817 0.00136 -0.00150 0.03737 0.03592 2.91409 D27 -0.37639 0.00033 -0.00113 -0.00465 -0.00578 -0.38217 D28 -1.86719 -0.00164 -0.00449 -0.02920 -0.03370 -1.90089 D29 -0.10699 0.00051 -0.01206 0.02784 0.01583 -0.09116 D30 2.92164 -0.00053 -0.01169 -0.01418 -0.02587 2.89577 D31 -0.04404 0.00039 -0.00167 0.02189 0.02023 -0.02381 D32 3.11004 0.00007 -0.00288 0.01350 0.01062 3.12066 D33 3.10580 0.00055 0.00135 0.01687 0.01822 3.12402 D34 -0.02331 0.00024 0.00014 0.00848 0.00862 -0.01469 D35 -1.91411 0.00348 0.04401 0.00394 0.04795 -1.86616 D36 -0.99883 0.00203 -0.00844 0.02130 0.01308 -0.98575 D37 3.13776 0.00056 -0.00905 0.00816 -0.00107 3.13668 D38 1.17199 0.00019 -0.01092 0.01471 0.00375 1.17574 Item Value Threshold Converged? Maximum Force 0.010160 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.102737 0.001800 NO RMS Displacement 0.025555 0.001200 NO Predicted change in Energy=-5.640662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206766 0.641478 0.009722 2 6 0 0.966968 0.089035 0.395082 3 6 0 2.082781 0.909317 0.869163 4 6 0 1.888320 2.360743 0.898699 5 6 0 0.609151 2.891270 0.437640 6 6 0 -0.392919 2.079212 0.028101 7 1 0 -1.043563 0.030906 -0.329856 8 1 0 1.123396 -0.988715 0.373488 9 1 0 0.497408 3.976105 0.444472 10 1 0 -1.354624 2.468883 -0.298258 11 8 0 4.111941 2.689243 -0.475722 12 16 0 4.500961 1.310688 -0.721818 13 8 0 5.779845 0.700319 -0.557586 14 6 0 2.922969 3.200306 1.196730 15 1 0 2.866368 4.268722 1.026444 16 1 0 3.810865 2.903982 1.742850 17 6 0 3.306817 0.346796 1.123428 18 1 0 4.078661 0.822357 1.719337 19 1 0 3.495473 -0.713422 1.005200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353273 0.000000 3 C 2.460164 1.463781 0.000000 4 C 2.852287 2.502633 1.464692 0.000000 5 C 2.431131 2.825308 2.507177 1.459558 0.000000 6 C 1.449851 2.438190 2.864460 2.457897 1.353257 7 H 1.090110 2.138025 3.461688 3.941247 3.391488 8 H 2.135226 1.089258 2.183722 3.475604 3.914441 9 H 3.435783 3.915640 3.478356 2.179531 1.090597 10 H 2.179871 3.396202 3.951060 3.458481 2.139245 11 O 4.804189 4.172557 3.015683 2.634661 3.625546 12 S 4.810997 3.902436 2.922313 3.248782 4.357611 13 O 6.013719 4.944191 3.968321 4.474565 5.703229 14 C 4.213292 3.761460 2.462081 1.365352 2.454685 15 H 4.861561 4.634233 3.453164 2.147855 2.709076 16 H 4.925852 4.222340 2.779981 2.168843 3.457559 17 C 3.697627 2.464106 1.370891 2.473584 3.771214 18 H 4.617400 3.460353 2.171150 2.799583 4.238000 19 H 4.066117 2.722043 2.155803 3.470557 4.652610 6 7 8 9 10 6 C 0.000000 7 H 2.178767 0.000000 8 H 3.439576 2.496003 0.000000 9 H 2.136411 4.305667 5.004632 0.000000 10 H 1.087764 2.457944 4.306601 2.500678 0.000000 11 O 4.573811 5.802349 4.814555 3.945583 5.473882 12 S 5.010297 5.703790 4.230236 4.949053 5.984037 13 O 6.351960 6.859947 5.040065 6.295954 7.354979 14 C 3.690211 5.301786 4.632935 2.655392 4.589964 15 H 4.051369 5.923359 5.577181 2.456885 4.776089 16 H 4.614370 6.009671 4.924504 3.716750 5.571150 17 C 4.229545 4.597567 2.667082 4.639574 5.315400 18 H 4.943176 5.573398 3.718183 4.939310 6.025140 19 H 4.886012 4.789493 2.470141 5.594146 5.945545 11 12 13 14 15 11 O 0.000000 12 S 1.453380 0.000000 13 O 2.597003 1.426557 0.000000 14 C 2.114695 3.121144 4.182021 0.000000 15 H 2.510520 3.805033 4.871447 1.083381 0.000000 16 H 2.249182 3.014864 3.744999 1.083704 1.807713 17 C 2.948316 2.400000 3.011088 2.880144 3.947772 18 H 2.881780 2.525083 2.844873 2.695066 3.718492 19 H 3.761820 2.844401 3.107945 3.960013 5.021751 16 17 18 19 16 H 0.000000 17 C 2.678983 0.000000 18 H 2.098911 1.084901 0.000000 19 H 3.705295 1.083342 1.791289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720558 -1.133301 -0.471184 2 6 0 -1.582618 -1.556156 0.126843 3 6 0 -0.603114 -0.612534 0.667956 4 6 0 -0.892756 0.816189 0.525896 5 6 0 -2.122313 1.202332 -0.159227 6 6 0 -2.999488 0.281479 -0.621720 7 1 0 -3.457756 -1.834983 -0.861723 8 1 0 -1.355717 -2.616082 0.234339 9 1 0 -2.303401 2.271459 -0.275745 10 1 0 -3.926263 0.564469 -1.115921 11 8 0 1.481980 1.193180 -0.551110 12 16 0 1.990631 -0.167313 -0.602547 13 8 0 3.268396 -0.659185 -0.201991 14 6 0 0.031098 1.756963 0.880332 15 1 0 -0.068630 2.798311 0.598618 16 1 0 0.846908 1.580483 1.571507 17 6 0 0.604278 -1.053151 1.144827 18 1 0 1.248601 -0.467768 1.792273 19 1 0 0.875980 -2.101760 1.159862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9816373 0.6852469 0.5898846 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 336.5586175774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001724 0.000405 -0.001817 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.370748769819E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554009 -0.000184802 0.000127438 2 6 0.000681042 0.000288134 -0.000122107 3 6 0.005209311 -0.001793191 0.000299244 4 6 0.001301160 -0.001580651 -0.000085133 5 6 -0.000896856 0.000096427 -0.000607487 6 6 0.000208431 0.000395737 0.000325588 7 1 0.000165937 -0.000206629 0.000123243 8 1 -0.000285885 0.000002444 0.000448196 9 1 -0.000493593 0.000030377 0.000101168 10 1 0.000141842 0.000246071 -0.000007096 11 8 0.001979977 -0.005861099 -0.001358774 12 16 0.000356258 0.005548167 -0.001132128 13 8 -0.001209021 -0.000221657 0.000408972 14 6 -0.002119264 0.002098212 0.003282166 15 1 0.000059184 0.000258650 -0.000054732 16 1 0.000358137 -0.000445174 -0.001487060 17 6 -0.003286095 0.000581687 -0.001344810 18 1 -0.001445650 0.000128474 0.000475617 19 1 -0.001278924 0.000618824 0.000607697 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861099 RMS 0.001631292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005828246 RMS 0.001042779 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -5.02D-04 DEPred=-5.64D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.6563D+00 4.0273D-01 Trust test= 8.90D-01 RLast= 1.34D-01 DXMaxT set to 9.85D-01 ITU= 1 1 0 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.01296 0.01385 0.01524 0.01731 Eigenvalues --- 0.01951 0.02093 0.02113 0.02117 0.02119 Eigenvalues --- 0.02128 0.02639 0.03737 0.04871 0.05348 Eigenvalues --- 0.09780 0.12004 0.13624 0.15604 0.15974 Eigenvalues --- 0.15999 0.16001 0.16031 0.16086 0.21843 Eigenvalues --- 0.21997 0.22761 0.23415 0.24526 0.25267 Eigenvalues --- 0.31554 0.32526 0.32862 0.32937 0.33828 Eigenvalues --- 0.34242 0.34866 0.34908 0.34994 0.35017 Eigenvalues --- 0.37673 0.41408 0.43720 0.45268 0.45892 Eigenvalues --- 0.47903 0.53389 0.63090 0.882181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.24574562D-04 EMin= 5.63127316D-03 Quartic linear search produced a step of -0.10334. Iteration 1 RMS(Cart)= 0.01663958 RMS(Int)= 0.00028399 Iteration 2 RMS(Cart)= 0.00031522 RMS(Int)= 0.00006519 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006519 Iteration 1 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55732 -0.00056 -0.00013 -0.00223 -0.00236 2.55496 R2 2.73982 0.00030 -0.00005 0.00252 0.00247 2.74229 R3 2.06001 -0.00005 0.00005 -0.00039 -0.00034 2.05967 R4 2.76614 -0.00098 0.00008 0.00031 0.00039 2.76653 R5 2.05840 -0.00005 -0.00001 0.00003 0.00002 2.05842 R6 2.76787 -0.00002 -0.00012 0.00366 0.00353 2.77140 R7 2.59061 -0.00583 -0.00201 -0.00775 -0.00976 2.58085 R8 2.75817 0.00097 0.00031 0.00356 0.00387 2.76204 R9 2.58014 -0.00010 0.00160 -0.00107 0.00052 2.58066 R10 2.55729 -0.00073 0.00002 -0.00247 -0.00244 2.55484 R11 2.06093 0.00008 -0.00006 0.00072 0.00066 2.06159 R12 2.05558 -0.00004 0.00002 -0.00018 -0.00016 2.05541 R13 2.74649 -0.00504 -0.00114 -0.00956 -0.01070 2.73579 R14 3.99620 0.00164 0.00000 0.00000 0.00000 3.99620 R15 2.69580 -0.00094 0.00033 -0.00403 -0.00370 2.69210 R16 4.53534 0.00097 0.00000 0.00000 0.00000 4.53534 R17 2.04729 0.00026 -0.00001 0.00001 0.00000 2.04729 R18 2.04790 -0.00033 -0.00012 0.00084 0.00072 2.04863 R19 2.05017 -0.00071 -0.00052 0.00068 0.00016 2.05032 R20 2.04722 -0.00089 -0.00025 -0.00158 -0.00182 2.04540 A1 2.10897 0.00024 -0.00002 0.00042 0.00037 2.10934 A2 2.12450 -0.00041 -0.00015 0.00019 0.00003 2.12453 A3 2.04970 0.00017 0.00016 -0.00055 -0.00040 2.04931 A4 2.12306 0.00012 0.00002 0.00041 0.00040 2.12345 A5 2.12096 -0.00017 -0.00009 0.00032 0.00023 2.12119 A6 2.03915 0.00005 0.00007 -0.00077 -0.00069 2.03845 A7 2.04951 0.00001 0.00007 0.00058 0.00059 2.05010 A8 2.10685 -0.00109 -0.00022 -0.00128 -0.00152 2.10533 A9 2.11931 0.00115 -0.00004 0.00286 0.00277 2.12208 A10 2.06029 0.00001 -0.00017 -0.00215 -0.00233 2.05796 A11 2.10962 -0.00033 0.00030 0.00137 0.00165 2.11127 A12 2.10549 0.00033 -0.00038 0.00194 0.00159 2.10708 A13 2.12521 -0.00031 0.00003 0.00085 0.00086 2.12607 A14 2.03687 0.00059 0.00006 0.00043 0.00050 2.03737 A15 2.12108 -0.00028 -0.00009 -0.00130 -0.00139 2.11970 A16 2.09882 -0.00007 -0.00003 0.00035 0.00030 2.09911 A17 2.05437 0.00031 0.00013 -0.00050 -0.00037 2.05400 A18 2.12999 -0.00025 -0.00011 0.00018 0.00007 2.13006 A19 2.11022 0.00045 -0.00293 0.02533 0.02232 2.13253 A20 2.24759 0.00141 -0.00099 0.01560 0.01461 2.26220 A21 1.67581 -0.00146 -0.00066 -0.00425 -0.00498 1.67083 A22 2.13236 0.00095 -0.00052 0.00502 0.00450 2.13687 A23 2.16848 -0.00088 0.00086 -0.00216 -0.00140 2.16709 A24 1.71469 0.00048 -0.00378 0.02853 0.02477 1.73946 A25 1.44226 -0.00018 0.00100 -0.02870 -0.02772 1.41454 A26 1.97325 0.00009 0.00010 -0.00228 -0.00205 1.97119 A27 2.16185 -0.00095 0.00006 -0.00868 -0.00889 2.15296 A28 2.13746 -0.00077 -0.00117 -0.00104 -0.00249 2.13497 A29 1.94447 0.00123 -0.00027 -0.00087 -0.00142 1.94306 D1 0.02153 -0.00012 0.00222 -0.01639 -0.01416 0.00736 D2 -3.12758 -0.00049 0.00218 -0.02366 -0.02147 3.13413 D3 -3.12585 0.00011 0.00092 -0.00476 -0.00385 -3.12970 D4 0.00823 -0.00026 0.00087 -0.01203 -0.01116 -0.00293 D5 -0.00399 0.00005 0.00018 -0.00309 -0.00291 -0.00690 D6 3.13485 0.00010 -0.00077 0.00528 0.00450 3.13935 D7 -3.14004 -0.00017 0.00144 -0.01423 -0.01279 3.13036 D8 -0.00120 -0.00012 0.00049 -0.00587 -0.00538 -0.00659 D9 -0.01117 0.00008 -0.00263 0.02329 0.02066 0.00948 D10 -3.02317 -0.00065 -0.00105 0.00457 0.00355 -3.01962 D11 3.13760 0.00044 -0.00259 0.03023 0.02763 -3.11795 D12 0.12560 -0.00028 -0.00101 0.01151 0.01053 0.13613 D13 -0.01527 0.00003 0.00076 -0.01148 -0.01074 -0.02601 D14 -3.02396 -0.00009 0.00280 -0.02152 -0.01873 -3.04268 D15 2.99574 0.00058 -0.00085 0.00705 0.00621 3.00195 D16 -0.01294 0.00047 0.00119 -0.00299 -0.00178 -0.01473 D17 -2.83808 0.00122 0.00305 0.01184 0.01485 -2.82323 D18 -0.02021 -0.00053 -0.00208 -0.03069 -0.03273 -0.05294 D19 0.43835 0.00056 0.00469 -0.00745 -0.00280 0.43555 D20 -3.02697 -0.00119 -0.00044 -0.04998 -0.05037 -3.07734 D21 0.03302 -0.00010 0.00156 -0.00703 -0.00546 0.02756 D22 -3.11453 -0.00017 0.00136 -0.01123 -0.00986 -3.12439 D23 3.04203 -0.00004 -0.00042 0.00294 0.00252 3.04455 D24 -0.10551 -0.00010 -0.00062 -0.00126 -0.00189 -0.10740 D25 1.10435 0.00004 0.00141 -0.01349 -0.01211 1.09224 D26 2.91409 -0.00012 -0.00371 0.01950 0.01577 2.92986 D27 -0.38217 0.00129 0.00060 0.02423 0.02482 -0.35735 D28 -1.90089 -0.00005 0.00348 -0.02348 -0.02003 -1.92092 D29 -0.09116 -0.00021 -0.00164 0.00951 0.00786 -0.08330 D30 2.89577 0.00120 0.00267 0.01424 0.01690 2.91267 D31 -0.02381 0.00006 -0.00209 0.01478 0.01268 -0.01113 D32 3.12066 0.00002 -0.00110 0.00604 0.00494 3.12560 D33 3.12402 0.00013 -0.00188 0.01917 0.01728 3.14130 D34 -0.01469 0.00008 -0.00089 0.01043 0.00954 -0.00515 D35 -1.86616 0.00151 -0.00496 -0.00413 -0.00908 -1.87524 D36 -0.98575 0.00137 -0.00135 0.03303 0.03157 -0.95417 D37 3.13668 0.00064 0.00011 0.02249 0.02247 -3.12403 D38 1.17574 0.00061 -0.00039 0.03006 0.02990 1.20564 Item Value Threshold Converged? Maximum Force 0.005830 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.057199 0.001800 NO RMS Displacement 0.016564 0.001200 NO Predicted change in Energy=-2.215960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199127 0.638839 0.002313 2 6 0 0.972501 0.089279 0.393772 3 6 0 2.090760 0.912704 0.857150 4 6 0 1.891320 2.365170 0.894159 5 6 0 0.606875 2.891315 0.436262 6 6 0 -0.388790 2.077454 0.019020 7 1 0 -1.036059 0.026145 -0.332490 8 1 0 1.124536 -0.989328 0.392185 9 1 0 0.485277 3.975276 0.456440 10 1 0 -1.351149 2.464147 -0.308662 11 8 0 4.126176 2.686684 -0.453328 12 16 0 4.499696 1.316534 -0.734500 13 8 0 5.760481 0.670051 -0.586315 14 6 0 2.920229 3.208053 1.203718 15 1 0 2.858866 4.279298 1.054098 16 1 0 3.815670 2.906209 1.735056 17 6 0 3.309282 0.351232 1.112418 18 1 0 4.073384 0.832031 1.714225 19 1 0 3.484124 -0.713868 1.031595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352024 0.000000 3 C 2.459539 1.463985 0.000000 4 C 2.854045 2.504854 1.466562 0.000000 5 C 2.431378 2.826110 2.508777 1.461607 0.000000 6 C 1.451160 2.438523 2.864834 2.459177 1.351965 7 H 1.089928 2.136764 3.460958 3.942748 3.391079 8 H 2.134248 1.089271 2.183463 3.477441 3.915266 9 H 3.436052 3.916924 3.481019 2.181971 1.090947 10 H 2.180736 3.395992 3.951307 3.459795 2.138047 11 O 4.807236 4.172500 3.001212 2.629386 3.635756 12 S 4.804280 3.901315 2.915373 3.248968 4.359435 13 O 5.988688 4.921648 3.950864 4.476119 5.704326 14 C 4.215995 3.765157 2.465107 1.365625 2.457827 15 H 4.869344 4.642269 3.458717 2.150723 2.716556 16 H 4.925643 4.221107 2.778506 2.168630 3.461712 17 C 3.691068 2.458783 1.365726 2.472691 3.769908 18 H 4.606768 3.451195 2.161454 2.790059 4.229719 19 H 4.056547 2.712953 2.148868 3.469350 4.650842 6 7 8 9 10 6 C 0.000000 7 H 2.179538 0.000000 8 H 3.440140 2.494897 0.000000 9 H 2.134727 4.304941 5.006005 0.000000 10 H 1.087677 2.458395 4.306588 2.498270 0.000000 11 O 4.580305 5.808764 4.820560 3.967908 5.483752 12 S 5.004408 5.698360 4.240062 4.960123 5.977520 13 O 6.337251 6.831692 5.020258 6.311865 7.339698 14 C 3.692068 5.304403 4.636929 2.660084 4.591879 15 H 4.057927 5.931474 5.586094 2.466485 4.782898 16 H 4.616178 6.009060 4.921455 3.724148 5.573887 17 C 4.225056 4.590798 2.662508 4.641014 5.310696 18 H 4.933133 5.562815 3.709561 4.933207 6.015100 19 H 4.880190 4.779164 2.460158 5.595710 5.939355 11 12 13 14 15 11 O 0.000000 12 S 1.447718 0.000000 13 O 2.599124 1.424597 0.000000 14 C 2.114695 3.135164 4.208647 0.000000 15 H 2.532751 3.830063 4.912941 1.083382 0.000000 16 H 2.221178 3.015571 3.764500 1.084087 1.806806 17 C 2.928005 2.400000 2.999286 2.884636 3.954235 18 H 2.853211 2.532339 2.857450 2.689957 3.714091 19 H 3.765764 2.876284 3.116836 3.965989 5.032212 16 17 18 19 16 H 0.000000 17 C 2.678062 0.000000 18 H 2.090231 1.084985 0.000000 19 H 3.702667 1.082377 1.789697 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.709195 -1.147429 -0.466088 2 6 0 -1.574429 -1.557578 0.143876 3 6 0 -0.594882 -0.603391 0.666624 4 6 0 -0.894370 0.824325 0.515835 5 6 0 -2.129032 1.195428 -0.172779 6 6 0 -2.995099 0.265348 -0.633963 7 1 0 -3.444330 -1.856834 -0.845910 8 1 0 -1.351990 -2.614926 0.281886 9 1 0 -2.324555 2.262420 -0.288808 10 1 0 -3.921937 0.537460 -1.133930 11 8 0 1.488983 1.193626 -0.531501 12 16 0 1.990925 -0.162272 -0.605546 13 8 0 3.256216 -0.685242 -0.211822 14 6 0 0.018520 1.775282 0.872546 15 1 0 -0.091543 2.817843 0.599288 16 1 0 0.843458 1.601933 1.554215 17 6 0 0.607141 -1.034951 1.150466 18 1 0 1.239657 -0.435964 1.797251 19 1 0 0.862928 -2.084855 1.212230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9727821 0.6871179 0.5905588 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 336.6392442419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003763 0.000323 -0.000804 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.389854832883E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570967 0.000708516 0.000142622 2 6 0.000897162 -0.000013298 -0.000126543 3 6 0.000200188 0.001070477 0.000062241 4 6 0.000921807 -0.000688612 -0.000482905 5 6 0.000934083 0.000653458 0.000293864 6 6 -0.000373996 -0.000854651 0.000067359 7 1 0.000064890 -0.000184789 -0.000014663 8 1 -0.000091673 -0.000037761 -0.000083281 9 1 -0.000100568 -0.000116723 -0.000143200 10 1 0.000079747 0.000188344 -0.000075366 11 8 0.001996199 -0.001998581 -0.002592542 12 16 0.000236330 0.002055003 -0.001155217 13 8 0.000040532 -0.000370610 0.000268215 14 6 -0.003165343 0.000707113 0.003515373 15 1 -0.000115612 -0.000116283 -0.000432356 16 1 0.000036752 -0.000257529 -0.000831595 17 6 -0.000849448 -0.001176496 0.003069857 18 1 -0.000119004 0.000154016 -0.000330424 19 1 -0.000021078 0.000278407 -0.001151439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515373 RMS 0.001061940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003174067 RMS 0.000513305 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.91D-04 DEPred=-2.22D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.6563D+00 3.5701D-01 Trust test= 8.62D-01 RLast= 1.19D-01 DXMaxT set to 9.85D-01 ITU= 1 1 1 0 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01244 0.01434 0.01574 0.01854 Eigenvalues --- 0.02091 0.02097 0.02117 0.02117 0.02122 Eigenvalues --- 0.02536 0.02765 0.03805 0.04620 0.04948 Eigenvalues --- 0.09759 0.11958 0.13594 0.15584 0.15968 Eigenvalues --- 0.15998 0.16001 0.16032 0.16104 0.21026 Eigenvalues --- 0.22000 0.22549 0.23401 0.24579 0.24859 Eigenvalues --- 0.31390 0.32535 0.32862 0.32881 0.33665 Eigenvalues --- 0.34303 0.34876 0.34905 0.34994 0.35015 Eigenvalues --- 0.37672 0.41387 0.43563 0.45393 0.45820 Eigenvalues --- 0.47035 0.52625 0.61009 0.883431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.59224461D-04 EMin= 5.63712513D-03 Quartic linear search produced a step of -0.11397. Iteration 1 RMS(Cart)= 0.01313157 RMS(Int)= 0.00020182 Iteration 2 RMS(Cart)= 0.00020178 RMS(Int)= 0.00005927 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005927 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55496 0.00044 0.00027 -0.00018 0.00009 2.55505 R2 2.74229 -0.00041 -0.00028 0.00043 0.00015 2.74244 R3 2.05967 0.00006 0.00004 -0.00003 0.00001 2.05967 R4 2.76653 -0.00025 -0.00004 -0.00030 -0.00035 2.76618 R5 2.05842 0.00002 0.00000 0.00007 0.00006 2.05849 R6 2.77140 -0.00086 -0.00040 0.00064 0.00023 2.77163 R7 2.58085 -0.00012 0.00111 -0.00383 -0.00272 2.57813 R8 2.76204 -0.00041 -0.00044 0.00081 0.00036 2.76240 R9 2.58066 -0.00153 -0.00006 -0.00566 -0.00572 2.57494 R10 2.55484 0.00038 0.00028 -0.00049 -0.00021 2.55463 R11 2.06159 -0.00011 -0.00008 0.00006 -0.00001 2.06158 R12 2.05541 0.00002 0.00002 -0.00004 -0.00002 2.05539 R13 2.73579 -0.00123 0.00122 -0.00861 -0.00739 2.72840 R14 3.99620 0.00317 0.00000 0.00000 0.00000 3.99619 R15 2.69210 0.00023 0.00042 -0.00191 -0.00148 2.69062 R16 4.53534 0.00118 0.00000 0.00000 0.00000 4.53534 R17 2.04729 -0.00005 0.00000 -0.00037 -0.00037 2.04693 R18 2.04863 -0.00031 -0.00008 -0.00067 -0.00075 2.04788 R19 2.05032 -0.00020 -0.00002 -0.00050 -0.00052 2.04980 R20 2.04540 -0.00019 0.00021 -0.00143 -0.00122 2.04418 A1 2.10934 -0.00007 -0.00004 0.00015 0.00012 2.10946 A2 2.12453 -0.00016 0.00000 -0.00090 -0.00091 2.12363 A3 2.04931 0.00023 0.00005 0.00074 0.00079 2.05009 A4 2.12345 0.00006 -0.00005 0.00067 0.00063 2.12408 A5 2.12119 -0.00016 -0.00003 -0.00077 -0.00080 2.12039 A6 2.03845 0.00009 0.00008 -0.00002 0.00005 2.03850 A7 2.05010 -0.00016 -0.00007 -0.00094 -0.00100 2.04910 A8 2.10533 -0.00033 0.00017 -0.00264 -0.00246 2.10287 A9 2.12208 0.00048 -0.00032 0.00374 0.00342 2.12550 A10 2.05796 0.00046 0.00027 0.00057 0.00084 2.05880 A11 2.11127 0.00001 -0.00019 0.00064 0.00045 2.11171 A12 2.10708 -0.00048 -0.00018 -0.00132 -0.00149 2.10558 A13 2.12607 -0.00016 -0.00010 -0.00016 -0.00025 2.12582 A14 2.03737 0.00024 -0.00006 0.00130 0.00124 2.03861 A15 2.11970 -0.00008 0.00016 -0.00114 -0.00099 2.11871 A16 2.09911 -0.00014 -0.00003 -0.00024 -0.00027 2.09884 A17 2.05400 0.00026 0.00004 0.00098 0.00102 2.05502 A18 2.13006 -0.00013 -0.00001 -0.00073 -0.00074 2.12933 A19 2.13253 -0.00018 -0.00254 0.00928 0.00673 2.13926 A20 2.26220 0.00056 -0.00167 0.00989 0.00823 2.27043 A21 1.67083 -0.00042 0.00057 -0.00646 -0.00590 1.66493 A22 2.13687 0.00009 -0.00051 0.00341 0.00289 2.13975 A23 2.16709 -0.00026 0.00016 -0.00305 -0.00295 2.16414 A24 1.73946 -0.00006 -0.00282 0.01003 0.00722 1.74668 A25 1.41454 -0.00017 0.00316 -0.01740 -0.01426 1.40027 A26 1.97119 0.00026 0.00023 0.00148 0.00169 1.97289 A27 2.15296 0.00009 0.00101 0.00201 0.00271 2.15568 A28 2.13497 -0.00020 0.00028 0.00340 0.00337 2.13835 A29 1.94306 0.00041 0.00016 0.00780 0.00764 1.95070 D1 0.00736 0.00014 0.00161 -0.00049 0.00112 0.00849 D2 3.13413 -0.00002 0.00245 -0.00949 -0.00704 3.12709 D3 -3.12970 0.00008 0.00044 0.00118 0.00161 -3.12809 D4 -0.00293 -0.00007 0.00127 -0.00782 -0.00655 -0.00948 D5 -0.00690 0.00004 0.00033 -0.00027 0.00006 -0.00683 D6 3.13935 -0.00010 -0.00051 -0.00259 -0.00311 3.13624 D7 3.13036 0.00010 0.00146 -0.00187 -0.00041 3.12994 D8 -0.00659 -0.00004 0.00061 -0.00420 -0.00358 -0.01017 D9 0.00948 -0.00026 -0.00235 -0.00049 -0.00284 0.00665 D10 -3.01962 -0.00022 -0.00040 -0.00229 -0.00269 -3.02231 D11 -3.11795 -0.00011 -0.00315 0.00811 0.00497 -3.11298 D12 0.13613 -0.00007 -0.00120 0.00631 0.00511 0.14124 D13 -0.02601 0.00019 0.00122 0.00211 0.00333 -0.02268 D14 -3.04268 0.00030 0.00213 0.00319 0.00533 -3.03736 D15 3.00195 0.00010 -0.00071 0.00349 0.00277 3.00472 D16 -0.01473 0.00021 0.00020 0.00457 0.00477 -0.00996 D17 -2.82323 -0.00024 -0.00169 -0.00317 -0.00490 -2.82813 D18 -0.05294 0.00088 0.00373 0.04379 0.04756 -0.00539 D19 0.43555 -0.00015 0.00032 -0.00472 -0.00444 0.43111 D20 -3.07734 0.00096 0.00574 0.04224 0.04802 -3.02932 D21 0.02756 -0.00002 0.00062 -0.00294 -0.00232 0.02524 D22 -3.12439 0.00004 0.00112 -0.00291 -0.00179 -3.12618 D23 3.04455 -0.00010 -0.00029 -0.00388 -0.00417 3.04038 D24 -0.10740 -0.00004 0.00021 -0.00385 -0.00364 -0.11104 D25 1.09224 0.00007 0.00138 -0.00442 -0.00304 1.08920 D26 2.92986 -0.00026 -0.00180 0.00429 0.00249 2.93235 D27 -0.35735 0.00057 -0.00283 0.02100 0.01816 -0.33919 D28 -1.92092 0.00012 0.00228 -0.00345 -0.00116 -1.92208 D29 -0.08330 -0.00022 -0.00090 0.00527 0.00437 -0.07893 D30 2.91267 0.00062 -0.00193 0.02198 0.02004 2.93272 D31 -0.01113 -0.00009 -0.00144 0.00204 0.00059 -0.01054 D32 3.12560 0.00006 -0.00056 0.00447 0.00391 3.12951 D33 3.14130 -0.00016 -0.00197 0.00199 0.00002 3.14133 D34 -0.00515 -0.00001 -0.00109 0.00443 0.00334 -0.00181 D35 -1.87524 0.00070 0.00104 0.00545 0.00649 -1.86875 D36 -0.95417 0.00037 -0.00360 0.01535 0.01171 -0.94246 D37 -3.12403 0.00041 -0.00256 0.01118 0.00863 -3.11540 D38 1.20564 0.00015 -0.00341 0.01278 0.00941 1.21505 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.055161 0.001800 NO RMS Displacement 0.013169 0.001200 NO Predicted change in Energy=-8.409564D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191342 0.639067 -0.001344 2 6 0 0.980080 0.091792 0.394086 3 6 0 2.094501 0.916370 0.864035 4 6 0 1.891789 2.368547 0.899466 5 6 0 0.607634 2.892776 0.437955 6 6 0 -0.384580 2.077277 0.016078 7 1 0 -1.025167 0.023948 -0.339450 8 1 0 1.131597 -0.986916 0.397801 9 1 0 0.482589 3.976331 0.458498 10 1 0 -1.345206 2.463164 -0.317548 11 8 0 4.118480 2.679955 -0.447811 12 16 0 4.482100 1.312851 -0.736575 13 8 0 5.731292 0.645713 -0.589299 14 6 0 2.915962 3.212627 1.208133 15 1 0 2.853942 4.283916 1.060530 16 1 0 3.817543 2.907395 1.726179 17 6 0 3.309710 0.353893 1.125118 18 1 0 4.074342 0.832797 1.727264 19 1 0 3.498787 -0.704278 1.004000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352074 0.000000 3 C 2.459849 1.463802 0.000000 4 C 2.853418 2.504044 1.466686 0.000000 5 C 2.431162 2.825978 2.509681 1.461801 0.000000 6 C 1.451239 2.438716 2.865760 2.459078 1.351853 7 H 1.089932 2.136280 3.460798 3.942168 3.391249 8 H 2.133848 1.089304 2.183359 3.476880 3.915120 9 H 3.435545 3.916796 3.482253 2.182949 1.090940 10 H 2.181449 3.396584 3.952253 3.459510 2.137507 11 O 4.789481 4.154147 2.987920 2.621123 3.627109 12 S 4.778662 3.877309 2.901686 3.240500 4.345938 13 O 5.951750 4.883430 3.925771 4.463895 5.688270 14 C 4.212052 3.761638 2.462924 1.362599 2.454355 15 H 4.866853 4.639979 3.457706 2.149493 2.714548 16 H 4.919431 4.213465 2.770622 2.163872 3.458793 17 C 3.688849 2.455663 1.364286 2.473914 3.770853 18 H 4.606700 3.449770 2.161463 2.794158 4.233663 19 H 4.053682 2.711016 2.148978 3.469240 4.649513 6 7 8 9 10 6 C 0.000000 7 H 2.180118 0.000000 8 H 3.440028 2.493395 0.000000 9 H 2.134039 4.304809 5.005869 0.000000 10 H 1.087666 2.460220 4.306894 2.496549 0.000000 11 O 4.566833 5.789924 4.804422 3.965059 5.469537 12 S 4.983514 5.670006 4.219195 4.951608 5.954520 13 O 6.310289 6.789606 4.979662 6.303949 7.311211 14 C 3.688305 5.300489 4.634302 2.658290 4.587696 15 H 4.055633 5.929145 5.584564 2.465840 4.779863 16 H 4.612090 6.002743 4.913710 3.724454 5.570291 17 C 4.224666 4.587481 2.659123 4.643173 5.310231 18 H 4.935472 5.561523 3.706559 4.938853 6.017546 19 H 4.877866 4.775073 2.459867 5.594920 5.936619 11 12 13 14 15 11 O 0.000000 12 S 1.443807 0.000000 13 O 2.599870 1.423812 0.000000 14 C 2.114695 3.137487 4.212586 0.000000 15 H 2.539063 3.835064 4.923170 1.083187 0.000000 16 H 2.206473 3.008216 3.760196 1.083691 1.807325 17 C 2.922119 2.400000 2.981349 2.886916 3.956890 18 H 2.853926 2.543074 2.854285 2.697208 3.720770 19 H 3.734275 2.839950 3.056984 3.965286 5.030020 16 17 18 19 16 H 0.000000 17 C 2.671992 0.000000 18 H 2.090431 1.084708 0.000000 19 H 3.696935 1.081733 1.793593 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690803 -1.159758 -0.463429 2 6 0 -1.554907 -1.558932 0.151797 3 6 0 -0.584698 -0.596129 0.675650 4 6 0 -0.894058 0.828674 0.516281 5 6 0 -2.129674 1.188365 -0.177069 6 6 0 -2.987141 0.250187 -0.637590 7 1 0 -3.418866 -1.876929 -0.842299 8 1 0 -1.328644 -2.614142 0.299850 9 1 0 -2.333778 2.253184 -0.298116 10 1 0 -3.912733 0.514238 -1.144122 11 8 0 1.479914 1.193833 -0.533101 12 16 0 1.979504 -0.158594 -0.610124 13 8 0 3.237561 -0.695197 -0.214408 14 6 0 0.009697 1.786350 0.866657 15 1 0 -0.106391 2.827274 0.590441 16 1 0 0.843874 1.615977 1.537110 17 6 0 0.615431 -1.020322 1.166595 18 1 0 1.245800 -0.417079 1.811052 19 1 0 0.895808 -2.064707 1.194772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9641289 0.6925309 0.5948055 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 336.9817425544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002779 -0.000491 -0.001463 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391307188073E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458253 0.000534264 0.000144606 2 6 0.000100428 -0.000165847 0.000007153 3 6 -0.001005355 0.000662410 0.000267830 4 6 -0.001349358 -0.001554920 -0.000407832 5 6 0.000401273 0.000440202 0.000342849 6 6 -0.000252259 -0.000776221 -0.000255022 7 1 0.000010075 -0.000103113 -0.000010578 8 1 0.000016865 -0.000050672 -0.000310041 9 1 0.000028693 -0.000112640 -0.000074676 10 1 -0.000004567 0.000075317 0.000021503 11 8 0.002143902 0.000519769 -0.003365192 12 16 0.001008241 0.000166997 -0.001680828 13 8 0.000650008 -0.000419436 0.000005826 14 6 -0.001097028 0.002017363 0.004119561 15 1 -0.000117661 -0.000047241 -0.000338001 16 1 0.000252511 0.000152941 0.000049623 17 6 0.000563954 -0.000882411 0.000726452 18 1 -0.000272315 -0.000021012 -0.000017339 19 1 -0.000619154 -0.000435751 0.000774108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004119561 RMS 0.000971647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004001856 RMS 0.000674633 Search for a local minimum. Step number 12 out of a maximum of 97 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= -1.45D-05 DEPred=-8.41D-05 R= 1.73D-01 Trust test= 1.73D-01 RLast= 8.17D-02 DXMaxT set to 9.85D-01 ITU= 0 1 1 1 0 1 0 -1 0 1 1 0 Eigenvalues --- 0.00588 0.01361 0.01463 0.01652 0.01824 Eigenvalues --- 0.02088 0.02103 0.02115 0.02120 0.02134 Eigenvalues --- 0.02509 0.03196 0.03718 0.04253 0.05121 Eigenvalues --- 0.09939 0.11932 0.13648 0.15505 0.15987 Eigenvalues --- 0.15998 0.16004 0.16046 0.16119 0.21155 Eigenvalues --- 0.22001 0.22571 0.23360 0.24598 0.24987 Eigenvalues --- 0.31560 0.32581 0.32814 0.32867 0.33354 Eigenvalues --- 0.34862 0.34903 0.34994 0.35011 0.35318 Eigenvalues --- 0.38607 0.41432 0.44197 0.45147 0.45893 Eigenvalues --- 0.47948 0.55384 0.60552 0.884681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.28137143D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54734 0.45266 Iteration 1 RMS(Cart)= 0.01016140 RMS(Int)= 0.00006114 Iteration 2 RMS(Cart)= 0.00006714 RMS(Int)= 0.00001324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001324 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55505 0.00020 -0.00004 0.00068 0.00063 2.55568 R2 2.74244 -0.00050 -0.00007 -0.00093 -0.00100 2.74145 R3 2.05967 0.00005 0.00000 0.00015 0.00015 2.05982 R4 2.76618 0.00035 0.00016 0.00008 0.00024 2.76642 R5 2.05849 0.00005 -0.00003 0.00009 0.00007 2.05855 R6 2.77163 -0.00011 -0.00011 -0.00126 -0.00137 2.77027 R7 2.57813 0.00086 0.00123 0.00141 0.00264 2.58076 R8 2.76240 0.00000 -0.00017 -0.00040 -0.00057 2.76184 R9 2.57494 0.00220 0.00259 0.00102 0.00360 2.57854 R10 2.55463 0.00049 0.00010 0.00088 0.00098 2.55561 R11 2.06158 -0.00012 0.00001 -0.00031 -0.00030 2.06128 R12 2.05539 0.00002 0.00001 0.00005 0.00006 2.05546 R13 2.72840 0.00125 0.00334 0.00057 0.00392 2.73232 R14 3.99619 0.00400 0.00000 0.00000 0.00000 3.99620 R15 2.69062 0.00077 0.00067 0.00075 0.00142 2.69203 R16 4.53534 0.00260 0.00000 0.00000 0.00000 4.53534 R17 2.04693 0.00001 0.00017 0.00012 0.00028 2.04721 R18 2.04788 0.00019 0.00034 -0.00021 0.00012 2.04800 R19 2.04980 -0.00021 0.00024 -0.00054 -0.00030 2.04950 R20 2.04418 0.00023 0.00055 0.00015 0.00070 2.04488 A1 2.10946 -0.00012 -0.00005 -0.00023 -0.00029 2.10916 A2 2.12363 -0.00003 0.00041 -0.00086 -0.00045 2.12317 A3 2.05009 0.00015 -0.00036 0.00111 0.00076 2.05085 A4 2.12408 0.00010 -0.00028 0.00034 0.00005 2.12413 A5 2.12039 -0.00015 0.00036 -0.00097 -0.00060 2.11979 A6 2.03850 0.00005 -0.00002 0.00060 0.00058 2.03909 A7 2.04910 0.00004 0.00045 -0.00036 0.00009 2.04919 A8 2.10287 -0.00041 0.00111 -0.00116 -0.00004 2.10283 A9 2.12550 0.00035 -0.00155 0.00138 -0.00017 2.12533 A10 2.05880 -0.00024 -0.00038 0.00052 0.00014 2.05894 A11 2.11171 0.00099 -0.00020 0.00166 0.00145 2.11317 A12 2.10558 -0.00074 0.00068 -0.00210 -0.00141 2.10417 A13 2.12582 0.00021 0.00011 -0.00005 0.00006 2.12588 A14 2.03861 -0.00009 -0.00056 0.00072 0.00016 2.03877 A15 2.11871 -0.00012 0.00045 -0.00066 -0.00022 2.11850 A16 2.09884 0.00000 0.00012 -0.00021 -0.00009 2.09875 A17 2.05502 0.00007 -0.00046 0.00105 0.00059 2.05561 A18 2.12933 -0.00007 0.00033 -0.00083 -0.00050 2.12883 A19 2.13926 -0.00127 -0.00304 -0.00239 -0.00546 2.13380 A20 2.27043 0.00023 -0.00372 0.00090 -0.00282 2.26761 A21 1.66493 0.00064 0.00267 -0.00034 0.00231 1.66723 A22 2.13975 -0.00058 -0.00131 -0.00192 -0.00322 2.13653 A23 2.16414 0.00056 0.00133 0.00114 0.00250 2.16664 A24 1.74668 -0.00006 -0.00327 -0.00433 -0.00759 1.73909 A25 1.40027 -0.00055 0.00646 -0.00270 0.00377 1.40404 A26 1.97289 0.00002 -0.00077 0.00172 0.00096 1.97384 A27 2.15568 -0.00001 -0.00123 -0.00025 -0.00141 2.15426 A28 2.13835 -0.00055 -0.00153 -0.00263 -0.00409 2.13426 A29 1.95070 0.00030 -0.00346 0.00210 -0.00130 1.94940 D1 0.00849 0.00009 -0.00051 0.00543 0.00492 0.01340 D2 3.12709 0.00024 0.00319 0.00385 0.00703 3.13412 D3 -3.12809 -0.00003 -0.00073 0.00194 0.00121 -3.12687 D4 -0.00948 0.00011 0.00297 0.00036 0.00333 -0.00616 D5 -0.00683 -0.00010 -0.00003 -0.00042 -0.00045 -0.00728 D6 3.13624 -0.00006 0.00141 -0.00316 -0.00176 3.13448 D7 3.12994 0.00003 0.00019 0.00292 0.00311 3.13305 D8 -0.01017 0.00006 0.00162 0.00017 0.00179 -0.00837 D9 0.00665 0.00001 0.00129 -0.00703 -0.00575 0.00090 D10 -3.02231 0.00007 0.00122 -0.00579 -0.00456 -3.02688 D11 -3.11298 -0.00012 -0.00225 -0.00551 -0.00776 -3.12074 D12 0.14124 -0.00006 -0.00231 -0.00426 -0.00657 0.13467 D13 -0.02268 -0.00010 -0.00151 0.00381 0.00230 -0.02038 D14 -3.03736 -0.00011 -0.00241 0.00322 0.00081 -3.03655 D15 3.00472 -0.00022 -0.00126 0.00237 0.00111 3.00583 D16 -0.00996 -0.00022 -0.00216 0.00178 -0.00038 -0.01034 D17 -2.82813 0.00007 0.00222 0.00244 0.00466 -2.82347 D18 -0.00539 -0.00092 -0.02153 -0.00033 -0.02187 -0.02725 D19 0.43111 0.00016 0.00201 0.00386 0.00588 0.43700 D20 -3.02932 -0.00083 -0.02174 0.00110 -0.02065 -3.04997 D21 0.02524 0.00011 0.00105 0.00089 0.00194 0.02718 D22 -3.12618 0.00004 0.00081 0.00129 0.00211 -3.12408 D23 3.04038 0.00024 0.00189 0.00176 0.00364 3.04403 D24 -0.11104 0.00018 0.00165 0.00216 0.00381 -0.10723 D25 1.08920 -0.00041 0.00137 -0.00018 0.00118 1.09038 D26 2.93235 -0.00020 -0.00113 -0.00622 -0.00735 2.92500 D27 -0.33919 -0.00018 -0.00822 0.00330 -0.00492 -0.34410 D28 -1.92208 -0.00046 0.00052 -0.00098 -0.00047 -1.92255 D29 -0.07893 -0.00025 -0.00198 -0.00702 -0.00900 -0.08794 D30 2.93272 -0.00022 -0.00907 0.00250 -0.00657 2.92615 D31 -0.01054 -0.00001 -0.00027 -0.00273 -0.00300 -0.01354 D32 3.12951 -0.00005 -0.00177 0.00014 -0.00163 3.12788 D33 3.14133 0.00006 -0.00001 -0.00316 -0.00317 3.13815 D34 -0.00181 0.00002 -0.00151 -0.00029 -0.00180 -0.00362 D35 -1.86875 -0.00010 -0.00294 0.01714 0.01420 -1.85455 D36 -0.94246 -0.00055 -0.00530 -0.00816 -0.01344 -0.95590 D37 -3.11540 -0.00011 -0.00391 -0.00503 -0.00894 -3.12434 D38 1.21505 -0.00007 -0.00426 -0.00695 -0.01123 1.20382 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.041560 0.001800 NO RMS Displacement 0.010160 0.001200 NO Predicted change in Energy=-4.450653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196931 0.639543 0.002908 2 6 0 0.977025 0.091151 0.390338 3 6 0 2.093058 0.914324 0.859314 4 6 0 1.892171 2.365995 0.895920 5 6 0 0.607250 2.891864 0.439385 6 6 0 -0.388715 2.077385 0.022743 7 1 0 -1.031969 0.024900 -0.333319 8 1 0 1.129488 -0.987457 0.385932 9 1 0 0.484202 3.975509 0.458802 10 1 0 -1.350427 2.465089 -0.305720 11 8 0 4.119760 2.684354 -0.455372 12 16 0 4.495462 1.315862 -0.732220 13 8 0 5.749733 0.660893 -0.567306 14 6 0 2.918189 3.211481 1.203030 15 1 0 2.854780 4.281830 1.048267 16 1 0 3.820000 2.909843 1.722914 17 6 0 3.309626 0.349992 1.117344 18 1 0 4.073208 0.826731 1.722247 19 1 0 3.488141 -0.712065 1.011908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352409 0.000000 3 C 2.460282 1.463926 0.000000 4 C 2.853499 2.503601 1.465962 0.000000 5 C 2.431083 2.825443 2.508911 1.461501 0.000000 6 C 1.450711 2.438339 2.865617 2.459304 1.352373 7 H 1.090011 2.136381 3.461104 3.942379 3.391694 8 H 2.133828 1.089339 2.183879 3.476696 3.914680 9 H 3.435178 3.916094 3.481333 2.182655 1.090781 10 H 2.181381 3.396632 3.952185 3.459508 2.137712 11 O 4.798447 4.161335 2.994817 2.624785 3.630617 12 S 4.797538 3.890945 2.909598 3.245111 4.355988 13 O 5.973977 4.901063 3.933286 4.464212 5.695243 14 C 4.214158 3.763647 2.464937 1.364505 2.454740 15 H 4.865385 4.639032 3.457748 2.149476 2.711851 16 H 4.924268 4.219394 2.776730 2.167075 3.459702 17 C 3.690766 2.456942 1.365682 2.474364 3.771416 18 H 4.607088 3.449842 2.161786 2.794472 4.233601 19 H 4.052737 2.708728 2.148181 3.469154 4.649261 6 7 8 9 10 6 C 0.000000 7 H 2.180195 0.000000 8 H 3.439491 2.492806 0.000000 9 H 2.134246 4.305060 5.005270 0.000000 10 H 1.087700 2.461037 4.306789 2.496342 0.000000 11 O 4.574205 5.798957 4.809545 3.964856 5.476625 12 S 5.000507 5.690184 4.229105 4.958070 5.973026 13 O 6.327333 6.815476 4.997237 6.305981 7.330471 14 C 3.689833 5.302680 4.636613 2.657424 4.588519 15 H 4.053583 5.927651 5.583968 2.461898 4.776776 16 H 4.614851 6.007711 4.920907 3.723060 5.571936 17 C 4.226082 4.589069 2.660214 4.643390 5.311764 18 H 4.935708 5.561575 3.707089 4.938832 6.017698 19 H 4.877447 4.773274 2.455795 5.594902 5.936513 11 12 13 14 15 11 O 0.000000 12 S 1.445879 0.000000 13 O 2.600718 1.424562 0.000000 14 C 2.114695 3.134702 4.202051 0.000000 15 H 2.532397 3.828699 4.909380 1.083337 0.000000 16 H 2.210347 3.004115 3.745231 1.083757 1.808078 17 C 2.928993 2.400000 2.981413 2.889409 3.958662 18 H 2.862684 2.538102 2.842585 2.700128 3.725121 19 H 3.753335 2.858176 3.081189 3.969331 5.034030 16 17 18 19 16 H 0.000000 17 C 2.679558 0.000000 18 H 2.098445 1.084548 0.000000 19 H 3.705925 1.082105 1.792981 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.703874 -1.150624 -0.464229 2 6 0 -1.564614 -1.558192 0.139910 3 6 0 -0.589020 -0.602497 0.667114 4 6 0 -0.892672 0.823832 0.517365 5 6 0 -2.129720 1.193011 -0.167767 6 6 0 -2.995126 0.261115 -0.627717 7 1 0 -3.436075 -1.863000 -0.844392 8 1 0 -1.339187 -2.615475 0.274055 9 1 0 -2.328675 2.259221 -0.283595 10 1 0 -3.922545 0.532886 -1.126842 11 8 0 1.481996 1.194198 -0.537755 12 16 0 1.987712 -0.158469 -0.609228 13 8 0 3.246263 -0.686742 -0.201361 14 6 0 0.016346 1.778292 0.870308 15 1 0 -0.097251 2.819294 0.592766 16 1 0 0.850600 1.605557 1.540166 17 6 0 0.612399 -1.034947 1.151539 18 1 0 1.244118 -0.439060 1.801228 19 1 0 0.877237 -2.083507 1.188060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721585 0.6895485 0.5921866 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 336.8189627533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002627 0.000085 0.000813 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396025189474E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122342 0.000289087 0.000026398 2 6 0.000143713 -0.000023291 0.000062202 3 6 0.000057657 0.000368246 0.000035124 4 6 -0.000004951 -0.000609584 -0.000095520 5 6 0.000136827 0.000173228 0.000124881 6 6 -0.000019856 -0.000320834 -0.000054365 7 1 0.000014622 -0.000057165 0.000031714 8 1 0.000008138 -0.000004321 -0.000150583 9 1 -0.000021038 -0.000045291 -0.000049123 10 1 0.000011844 0.000055347 0.000028683 11 8 0.002195187 -0.000881442 -0.002902315 12 16 0.000645451 0.000779377 -0.001281129 13 8 0.000208286 -0.000101175 -0.000010218 14 6 -0.001991032 0.000948317 0.003012832 15 1 -0.000103942 -0.000030285 -0.000055381 16 1 -0.000019736 0.000018286 -0.000104670 17 6 -0.000875814 -0.000581085 0.001600234 18 1 -0.000123141 0.000034986 -0.000149775 19 1 -0.000139873 -0.000012401 -0.000068989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012832 RMS 0.000786801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003661263 RMS 0.000448150 Search for a local minimum. Step number 13 out of a maximum of 97 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 12 13 DE= -4.72D-05 DEPred=-4.45D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 1.6563D+00 1.4334D-01 Trust test= 1.06D+00 RLast= 4.78D-02 DXMaxT set to 9.85D-01 ITU= 1 0 1 1 1 0 1 0 -1 0 1 1 0 Eigenvalues --- 0.00610 0.01321 0.01486 0.01741 0.01866 Eigenvalues --- 0.02088 0.02101 0.02104 0.02118 0.02129 Eigenvalues --- 0.02522 0.03468 0.03984 0.04273 0.05207 Eigenvalues --- 0.09889 0.11930 0.13662 0.14976 0.15878 Eigenvalues --- 0.15998 0.16003 0.16007 0.16069 0.21308 Eigenvalues --- 0.21999 0.22593 0.23210 0.24599 0.25040 Eigenvalues --- 0.31547 0.32094 0.32752 0.32880 0.33053 Eigenvalues --- 0.34200 0.34862 0.34904 0.34994 0.35012 Eigenvalues --- 0.38117 0.41414 0.43729 0.45038 0.45885 Eigenvalues --- 0.48055 0.58463 0.64094 0.881541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.25497160D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17218 -0.10682 -0.06537 Iteration 1 RMS(Cart)= 0.00244850 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55568 0.00005 0.00012 0.00007 0.00019 2.55587 R2 2.74145 -0.00022 -0.00016 -0.00046 -0.00062 2.74083 R3 2.05982 0.00001 0.00003 0.00002 0.00005 2.05987 R4 2.76642 -0.00004 0.00002 -0.00008 -0.00006 2.76636 R5 2.05855 0.00001 0.00002 0.00001 0.00003 2.05858 R6 2.77027 -0.00053 -0.00022 -0.00135 -0.00157 2.76870 R7 2.58076 -0.00029 0.00028 -0.00082 -0.00055 2.58022 R8 2.76184 -0.00005 -0.00007 -0.00006 -0.00013 2.76170 R9 2.57854 0.00005 0.00025 -0.00014 0.00011 2.57865 R10 2.55561 0.00007 0.00016 0.00007 0.00023 2.55584 R11 2.06128 -0.00004 -0.00005 -0.00012 -0.00017 2.06111 R12 2.05546 0.00000 0.00001 -0.00001 0.00000 2.05546 R13 2.73232 0.00002 0.00019 0.00002 0.00021 2.73252 R14 3.99620 0.00366 0.00000 0.00000 0.00000 3.99620 R15 2.69203 0.00023 0.00015 0.00029 0.00043 2.69247 R16 4.53534 0.00180 0.00000 0.00000 0.00000 4.53534 R17 2.04721 -0.00002 0.00002 -0.00002 0.00000 2.04721 R18 2.04800 -0.00007 -0.00003 -0.00029 -0.00032 2.04768 R19 2.04950 -0.00015 -0.00009 -0.00050 -0.00059 2.04891 R20 2.04488 0.00000 0.00004 0.00000 0.00004 2.04493 A1 2.10916 -0.00004 -0.00004 -0.00006 -0.00010 2.10906 A2 2.12317 -0.00004 -0.00014 -0.00041 -0.00055 2.12262 A3 2.05085 0.00008 0.00018 0.00047 0.00065 2.05150 A4 2.12413 -0.00002 0.00005 -0.00011 -0.00006 2.12407 A5 2.11979 -0.00004 -0.00016 -0.00027 -0.00043 2.11936 A6 2.03909 0.00006 0.00010 0.00040 0.00050 2.03959 A7 2.04919 0.00005 -0.00005 0.00014 0.00009 2.04928 A8 2.10283 -0.00002 -0.00017 0.00005 -0.00012 2.10271 A9 2.12533 -0.00004 0.00019 -0.00012 0.00007 2.12540 A10 2.05894 0.00006 0.00008 0.00022 0.00030 2.05924 A11 2.11317 0.00007 0.00028 0.00045 0.00073 2.11389 A12 2.10417 -0.00013 -0.00034 -0.00055 -0.00089 2.10328 A13 2.12588 -0.00003 -0.00001 -0.00016 -0.00017 2.12571 A14 2.03877 0.00006 0.00011 0.00042 0.00053 2.03930 A15 2.11850 -0.00003 -0.00010 -0.00026 -0.00036 2.11814 A16 2.09875 -0.00003 -0.00003 -0.00003 -0.00006 2.09869 A17 2.05561 0.00008 0.00017 0.00046 0.00063 2.05624 A18 2.12883 -0.00005 -0.00013 -0.00043 -0.00057 2.12826 A19 2.13380 -0.00024 -0.00050 -0.00017 -0.00068 2.13312 A20 2.26761 0.00002 0.00005 -0.00002 0.00003 2.26764 A21 1.66723 0.00005 0.00001 0.00090 0.00091 1.66814 A22 2.13653 -0.00014 -0.00037 -0.00115 -0.00152 2.13501 A23 2.16664 0.00009 0.00024 0.00069 0.00092 2.16756 A24 1.73909 0.00009 -0.00083 0.00006 -0.00077 1.73832 A25 1.40404 -0.00015 -0.00028 -0.00085 -0.00113 1.40290 A26 1.97384 0.00006 0.00028 0.00046 0.00073 1.97458 A27 2.15426 -0.00001 -0.00007 0.00009 0.00001 2.15427 A28 2.13426 -0.00016 -0.00048 -0.00078 -0.00128 2.13298 A29 1.94940 0.00017 0.00028 0.00125 0.00151 1.95092 D1 0.01340 0.00005 0.00092 0.00173 0.00265 0.01605 D2 3.13412 0.00008 0.00075 0.00259 0.00334 3.13746 D3 -3.12687 0.00002 0.00031 0.00153 0.00185 -3.12502 D4 -0.00616 0.00005 0.00014 0.00239 0.00254 -0.00362 D5 -0.00728 0.00000 -0.00007 0.00034 0.00027 -0.00701 D6 3.13448 -0.00001 -0.00051 0.00016 -0.00034 3.13414 D7 3.13305 0.00002 0.00051 0.00053 0.00103 3.13408 D8 -0.00837 0.00001 0.00007 0.00035 0.00043 -0.00795 D9 0.00090 -0.00006 -0.00118 -0.00295 -0.00413 -0.00323 D10 -3.02688 -0.00002 -0.00096 -0.00358 -0.00454 -3.03142 D11 -3.12074 -0.00008 -0.00101 -0.00376 -0.00477 -3.12551 D12 0.13467 -0.00005 -0.00080 -0.00439 -0.00519 0.12948 D13 -0.02038 0.00002 0.00061 0.00216 0.00278 -0.01760 D14 -3.03655 0.00003 0.00049 0.00110 0.00158 -3.03496 D15 3.00583 -0.00001 0.00037 0.00281 0.00318 3.00902 D16 -0.01034 0.00000 0.00025 0.00175 0.00199 -0.00835 D17 -2.82347 -0.00007 0.00048 -0.00252 -0.00204 -2.82551 D18 -0.02725 -0.00001 -0.00066 -0.00022 -0.00088 -0.02813 D19 0.43700 -0.00004 0.00072 -0.00319 -0.00247 0.43453 D20 -3.04997 0.00002 -0.00042 -0.00090 -0.00131 -3.05128 D21 0.02718 0.00002 0.00018 -0.00024 -0.00006 0.02712 D22 -3.12408 0.00001 0.00025 -0.00017 0.00007 -3.12400 D23 3.04403 0.00002 0.00035 0.00089 0.00124 3.04527 D24 -0.10723 0.00002 0.00042 0.00096 0.00138 -0.10585 D25 1.09038 -0.00014 0.00000 -0.00143 -0.00142 1.08895 D26 2.92500 -0.00004 -0.00110 -0.00105 -0.00215 2.92284 D27 -0.34410 0.00000 0.00034 -0.00101 -0.00067 -0.34477 D28 -1.92255 -0.00015 -0.00016 -0.00258 -0.00274 -1.92529 D29 -0.08794 -0.00004 -0.00126 -0.00220 -0.00347 -0.09140 D30 2.92615 0.00000 0.00018 -0.00216 -0.00198 2.92417 D31 -0.01354 -0.00003 -0.00048 -0.00106 -0.00154 -0.01508 D32 3.12788 -0.00002 -0.00003 -0.00088 -0.00090 3.12697 D33 3.13815 -0.00002 -0.00055 -0.00114 -0.00168 3.13647 D34 -0.00362 -0.00001 -0.00009 -0.00096 -0.00105 -0.00467 D35 -1.85455 -0.00008 0.00287 -0.00680 -0.00393 -1.85848 D36 -0.95590 -0.00008 -0.00155 0.00406 0.00251 -0.95339 D37 -3.12434 0.00003 -0.00098 0.00500 0.00402 -3.12031 D38 1.20382 0.00000 -0.00132 0.00463 0.00332 1.20714 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.012997 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-2.875982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197206 0.639736 0.003308 2 6 0 0.977883 0.091525 0.387899 3 6 0 2.093225 0.914626 0.858541 4 6 0 1.892517 2.365487 0.895057 5 6 0 0.607190 2.891646 0.440226 6 6 0 -0.389507 2.077150 0.024979 7 1 0 -1.032039 0.024530 -0.332487 8 1 0 1.131489 -0.986908 0.379055 9 1 0 0.483977 3.975185 0.459401 10 1 0 -1.351703 2.465446 -0.301365 11 8 0 4.122420 2.684108 -0.454351 12 16 0 4.496668 1.314931 -0.730354 13 8 0 5.750885 0.659037 -0.566732 14 6 0 2.918052 3.211764 1.201853 15 1 0 2.853118 4.281634 1.044428 16 1 0 3.820066 2.911963 1.722095 17 6 0 3.308976 0.350162 1.118593 18 1 0 4.072166 0.827475 1.722980 19 1 0 3.485876 -0.712273 1.013991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352509 0.000000 3 C 2.460298 1.463894 0.000000 4 C 2.853135 2.502932 1.465134 0.000000 5 C 2.430854 2.825036 2.508365 1.461431 0.000000 6 C 1.450383 2.438068 2.865353 2.459230 1.352493 7 H 1.090037 2.136173 3.460939 3.942078 3.391830 8 H 2.133679 1.089354 2.184188 3.476202 3.914309 9 H 3.434713 3.915593 3.480807 2.182867 1.090690 10 H 2.181492 3.396698 3.951956 3.459246 2.137491 11 O 4.800842 4.161609 2.995395 2.625812 3.633206 12 S 4.798605 3.889609 2.908844 3.244570 4.357101 13 O 5.975376 4.900504 3.933854 4.464953 5.697026 14 C 4.213867 3.763332 2.464761 1.364562 2.454106 15 H 4.863315 4.637299 3.456694 2.148647 2.709487 16 H 4.925010 4.220539 2.777959 2.167503 3.459216 17 C 3.690668 2.456583 1.365392 2.473431 3.770805 18 H 4.606524 3.449442 2.161263 2.793171 4.232295 19 H 4.051482 2.707048 2.147193 3.467786 4.648039 6 7 8 9 10 6 C 0.000000 7 H 2.180339 0.000000 8 H 3.439077 2.492018 0.000000 9 H 2.134064 4.305004 5.004807 0.000000 10 H 1.087702 2.461955 4.306734 2.495556 0.000000 11 O 4.577734 5.801436 4.807973 3.967379 5.480625 12 S 5.002621 5.691225 4.225362 4.959250 5.975882 13 O 6.329738 6.816563 4.994244 6.307940 7.333505 14 C 3.689489 5.302441 4.636556 2.656835 4.587752 15 H 4.051375 5.925645 5.582496 2.459471 4.773911 16 H 4.614934 6.008452 4.922743 3.722140 5.571442 17 C 4.225785 4.588691 2.660098 4.642838 5.311557 18 H 4.934716 5.560807 3.707520 4.937591 6.016584 19 H 4.876230 4.771524 2.453917 5.593856 5.935506 11 12 13 14 15 11 O 0.000000 12 S 1.445989 0.000000 13 O 2.601046 1.424791 0.000000 14 C 2.114695 3.134235 4.203481 0.000000 15 H 2.531710 3.827849 4.910814 1.083338 0.000000 16 H 2.209130 3.003799 3.747328 1.083587 1.808375 17 C 2.929702 2.400000 2.983060 2.889380 3.958507 18 H 2.861885 2.537059 2.844161 2.699701 3.725281 19 H 3.754547 2.859021 3.083739 3.969355 5.033926 16 17 18 19 16 H 0.000000 17 C 2.681091 0.000000 18 H 2.099677 1.084238 0.000000 19 H 3.707853 1.082129 1.793663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704460 -1.151005 -0.463494 2 6 0 -1.563477 -1.558080 0.137944 3 6 0 -0.588937 -0.601922 0.666167 4 6 0 -0.892704 0.823482 0.515954 5 6 0 -2.130628 1.192531 -0.167513 6 6 0 -2.996822 0.260316 -0.625685 7 1 0 -3.436383 -1.864195 -0.842743 8 1 0 -1.336012 -2.615425 0.268223 9 1 0 -2.329973 2.258508 -0.283963 10 1 0 -3.925222 0.532433 -1.122798 11 8 0 1.483682 1.194643 -0.537575 12 16 0 1.988192 -0.158652 -0.607917 13 8 0 3.247138 -0.687522 -0.201248 14 6 0 0.015667 1.779002 0.867912 15 1 0 -0.099303 2.819007 0.587215 16 1 0 0.850099 1.608591 1.537871 17 6 0 0.611574 -1.033907 1.152438 18 1 0 1.242916 -0.437139 1.801165 19 1 0 0.874974 -2.082819 1.189950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9734315 0.6893487 0.5919011 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 336.8165460653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 0.000038 -0.000047 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396378325655E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025743 0.000044257 0.000007820 2 6 0.000006181 -0.000062511 0.000014513 3 6 -0.000174753 0.000069161 -0.000017416 4 6 -0.000098036 -0.000070254 -0.000003528 5 6 -0.000027374 0.000088048 -0.000002521 6 6 -0.000008012 -0.000052281 -0.000007700 7 1 -0.000000194 -0.000012186 0.000005251 8 1 0.000015404 0.000008850 -0.000060035 9 1 -0.000002476 -0.000004411 -0.000014455 10 1 -0.000011157 0.000012837 0.000015997 11 8 0.002175353 -0.001001357 -0.002891430 12 16 0.000881795 0.000751370 -0.001336974 13 8 -0.000027869 0.000012797 -0.000003041 14 6 -0.001988884 0.000999878 0.002857756 15 1 -0.000033726 0.000038424 0.000048510 16 1 0.000000847 -0.000008535 -0.000063669 17 6 -0.000665585 -0.000804566 0.001494039 18 1 -0.000016976 0.000006682 -0.000000803 19 1 0.000001209 -0.000016202 -0.000042313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891430 RMS 0.000769543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003679947 RMS 0.000441890 Search for a local minimum. Step number 14 out of a maximum of 97 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 12 13 14 DE= -3.53D-06 DEPred=-2.88D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.6563D+00 4.8601D-02 Trust test= 1.23D+00 RLast= 1.62D-02 DXMaxT set to 9.85D-01 ITU= 1 1 0 1 1 1 0 1 0 -1 0 1 1 0 Eigenvalues --- 0.00620 0.01045 0.01480 0.01679 0.01849 Eigenvalues --- 0.02072 0.02098 0.02110 0.02119 0.02136 Eigenvalues --- 0.02509 0.03084 0.04009 0.04597 0.05185 Eigenvalues --- 0.09923 0.11891 0.13625 0.14745 0.15912 Eigenvalues --- 0.15998 0.16004 0.16022 0.16067 0.21119 Eigenvalues --- 0.21999 0.22565 0.22942 0.24604 0.25056 Eigenvalues --- 0.31374 0.32313 0.32761 0.32894 0.33245 Eigenvalues --- 0.34858 0.34903 0.34987 0.35004 0.36855 Eigenvalues --- 0.37718 0.41515 0.43808 0.45364 0.46037 Eigenvalues --- 0.48209 0.61193 0.63984 0.888221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-8.80551655D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14673 -0.04683 -0.04334 -0.05655 Iteration 1 RMS(Cart)= 0.00190392 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55587 0.00004 0.00010 0.00005 0.00014 2.55602 R2 2.74083 0.00001 -0.00018 -0.00001 -0.00020 2.74063 R3 2.05987 0.00001 0.00002 0.00001 0.00003 2.05990 R4 2.76636 0.00003 0.00000 0.00003 0.00002 2.76638 R5 2.05858 -0.00001 0.00001 -0.00002 -0.00001 2.05857 R6 2.76870 0.00004 -0.00035 0.00005 -0.00030 2.76840 R7 2.58022 0.00024 0.00003 0.00047 0.00049 2.58071 R8 2.76170 0.00005 -0.00006 0.00017 0.00011 2.76182 R9 2.57865 0.00013 0.00005 0.00036 0.00041 2.57906 R10 2.55584 0.00003 0.00012 0.00002 0.00014 2.55598 R11 2.06111 0.00000 -0.00006 0.00000 -0.00006 2.06105 R12 2.05546 0.00001 0.00001 0.00003 0.00003 2.05549 R13 2.73252 -0.00006 0.00000 -0.00032 -0.00032 2.73221 R14 3.99620 0.00368 0.00000 0.00000 0.00000 3.99620 R15 2.69247 -0.00003 0.00012 -0.00009 0.00003 2.69249 R16 4.53534 0.00181 0.00000 0.00000 0.00000 4.53534 R17 2.04721 0.00003 0.00001 0.00009 0.00010 2.04731 R18 2.04768 -0.00003 -0.00008 -0.00011 -0.00019 2.04749 R19 2.04891 -0.00001 -0.00015 -0.00008 -0.00023 2.04869 R20 2.04493 0.00002 0.00001 0.00003 0.00004 2.04497 A1 2.10906 0.00002 -0.00004 0.00008 0.00005 2.10911 A2 2.12262 -0.00002 -0.00018 -0.00013 -0.00030 2.12232 A3 2.05150 0.00000 0.00022 0.00004 0.00026 2.05175 A4 2.12407 -0.00002 0.00003 -0.00009 -0.00006 2.12400 A5 2.11936 0.00000 -0.00017 0.00001 -0.00016 2.11920 A6 2.03959 0.00001 0.00013 0.00009 0.00023 2.03981 A7 2.04928 -0.00001 -0.00003 0.00002 -0.00001 2.04926 A8 2.10271 0.00002 -0.00016 -0.00001 -0.00017 2.10254 A9 2.12540 -0.00002 0.00019 0.00001 0.00020 2.12560 A10 2.05924 0.00002 0.00011 0.00006 0.00017 2.05940 A11 2.11389 -0.00006 0.00028 0.00001 0.00028 2.11418 A12 2.10328 0.00004 -0.00036 -0.00005 -0.00040 2.10288 A13 2.12571 -0.00004 -0.00003 -0.00013 -0.00017 2.12554 A14 2.03930 0.00003 0.00016 0.00015 0.00032 2.03962 A15 2.11814 0.00001 -0.00013 -0.00002 -0.00015 2.11798 A16 2.09869 0.00001 -0.00003 0.00006 0.00002 2.09871 A17 2.05624 0.00001 0.00021 0.00007 0.00027 2.05651 A18 2.12826 -0.00002 -0.00018 -0.00012 -0.00030 2.12796 A19 2.13312 -0.00014 -0.00026 0.00040 0.00014 2.13326 A20 2.26764 0.00000 0.00019 0.00013 0.00032 2.26796 A21 1.66814 -0.00003 0.00003 0.00064 0.00067 1.66881 A22 2.13501 0.00000 -0.00038 0.00000 -0.00038 2.13463 A23 2.16756 -0.00001 0.00022 -0.00007 0.00014 2.16771 A24 1.73832 0.00011 -0.00046 0.00160 0.00114 1.73946 A25 1.40290 -0.00009 -0.00060 -0.00135 -0.00195 1.40096 A26 1.97458 0.00001 0.00030 -0.00004 0.00025 1.97483 A27 2.15427 -0.00001 0.00001 -0.00020 -0.00020 2.15407 A28 2.13298 -0.00001 -0.00041 -0.00005 -0.00046 2.13251 A29 1.95092 0.00002 0.00052 0.00023 0.00075 1.95166 D1 0.01605 0.00002 0.00094 0.00053 0.00148 0.01753 D2 3.13746 0.00003 0.00079 0.00093 0.00173 3.13919 D3 -3.12502 0.00001 0.00048 0.00069 0.00117 -3.12385 D4 -0.00362 0.00002 0.00033 0.00109 0.00142 -0.00220 D5 -0.00701 0.00001 0.00000 0.00060 0.00059 -0.00642 D6 3.13414 0.00000 -0.00040 0.00050 0.00010 3.13424 D7 3.13408 0.00002 0.00044 0.00045 0.00089 3.13497 D8 -0.00795 0.00001 0.00004 0.00035 0.00039 -0.00756 D9 -0.00323 -0.00003 -0.00134 -0.00145 -0.00279 -0.00602 D10 -3.03142 -0.00001 -0.00127 -0.00164 -0.00292 -3.03434 D11 -3.12551 -0.00004 -0.00119 -0.00184 -0.00303 -3.12854 D12 0.12948 -0.00002 -0.00113 -0.00203 -0.00316 0.12633 D13 -0.01760 0.00001 0.00083 0.00127 0.00210 -0.01550 D14 -3.03496 0.00003 0.00061 0.00107 0.00168 -3.03328 D15 3.00902 -0.00001 0.00073 0.00147 0.00220 3.01122 D16 -0.00835 0.00001 0.00052 0.00126 0.00178 -0.00656 D17 -2.82551 -0.00001 -0.00011 0.00036 0.00024 -2.82526 D18 -0.02813 0.00002 0.00038 0.00034 0.00071 -0.02742 D19 0.43453 0.00002 -0.00003 0.00015 0.00013 0.43465 D20 -3.05128 0.00004 0.00046 0.00014 0.00060 -3.05069 D21 0.02712 0.00001 0.00005 -0.00023 -0.00017 0.02694 D22 -3.12400 0.00001 0.00012 -0.00041 -0.00029 -3.12429 D23 3.04527 -0.00001 0.00031 -0.00002 0.00029 3.04556 D24 -0.10585 -0.00001 0.00038 -0.00020 0.00018 -0.10568 D25 1.08895 -0.00012 -0.00026 -0.00137 -0.00163 1.08732 D26 2.92284 0.00000 -0.00091 0.00102 0.00011 2.92295 D27 -0.34477 0.00000 0.00044 -0.00017 0.00027 -0.34450 D28 -1.92529 -0.00011 -0.00051 -0.00158 -0.00210 -1.92739 D29 -0.09140 0.00001 -0.00116 0.00080 -0.00036 -0.09176 D30 2.92417 0.00002 0.00019 -0.00039 -0.00020 2.92397 D31 -0.01508 -0.00002 -0.00049 -0.00073 -0.00122 -0.01630 D32 3.12697 -0.00002 -0.00007 -0.00063 -0.00070 3.12627 D33 3.13647 -0.00002 -0.00056 -0.00054 -0.00111 3.13536 D34 -0.00467 -0.00001 -0.00015 -0.00044 -0.00059 -0.00525 D35 -1.85848 0.00000 0.00121 -0.00095 0.00026 -1.85822 D36 -0.95339 0.00001 -0.00031 0.00082 0.00051 -0.95289 D37 -3.12031 -0.00001 0.00019 0.00027 0.00046 -3.11986 D38 1.20714 0.00001 -0.00010 0.00065 0.00055 1.20769 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008643 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-8.125409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197552 0.639892 0.003521 2 6 0 0.978322 0.091789 0.386129 3 6 0 2.093234 0.914861 0.857878 4 6 0 1.892481 2.365556 0.894344 5 6 0 0.606610 2.891776 0.440934 6 6 0 -0.390494 2.077091 0.026796 7 1 0 -1.032278 0.024386 -0.332042 8 1 0 1.132754 -0.986496 0.374481 9 1 0 0.483089 3.975247 0.460246 10 1 0 -1.353234 2.465516 -0.297839 11 8 0 4.123922 2.683241 -0.454421 12 16 0 4.498395 1.314028 -0.729054 13 8 0 5.752243 0.657818 -0.563740 14 6 0 2.918115 3.212377 1.200263 15 1 0 2.852277 4.282208 1.042601 16 1 0 3.820685 2.913113 1.719637 17 6 0 3.308859 0.350042 1.119117 18 1 0 4.071266 0.827197 1.724404 19 1 0 3.485359 -0.712415 1.013862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352585 0.000000 3 C 2.460332 1.463907 0.000000 4 C 2.853020 2.502796 1.464973 0.000000 5 C 2.430841 2.825085 2.508403 1.461490 0.000000 6 C 1.450279 2.438074 2.865376 2.459233 1.352568 7 H 1.090053 2.136077 3.460878 3.941993 3.391957 8 H 2.133650 1.089350 2.184343 3.476161 3.914363 9 H 3.434598 3.915610 3.480896 2.183102 1.090660 10 H 2.181587 3.396844 3.952007 3.459185 2.137399 11 O 4.802096 4.161364 2.995495 2.626675 3.635469 12 S 4.800317 3.889526 2.909036 3.245292 4.359375 13 O 5.976802 4.900301 3.933881 4.465438 5.698901 14 C 4.213936 3.763467 2.465002 1.364777 2.454062 15 H 4.862881 4.637055 3.456775 2.148661 2.708934 16 H 4.925324 4.221035 2.778439 2.167694 3.459164 17 C 3.691001 2.456698 1.365654 2.473650 3.771272 18 H 4.606444 3.449363 2.161287 2.793322 4.232448 19 H 4.051340 2.706663 2.147177 3.467772 4.648186 6 7 8 9 10 6 C 0.000000 7 H 2.180423 0.000000 8 H 3.439002 2.491670 0.000000 9 H 2.134016 4.305039 5.004829 0.000000 10 H 1.087718 2.462377 4.306802 2.495208 0.000000 11 O 4.580278 5.802662 4.806364 3.970083 5.483718 12 S 5.005478 5.692902 4.223475 4.961774 5.979418 13 O 6.332163 6.817964 4.992364 6.310140 7.336640 14 C 3.689552 5.302532 4.636805 2.656868 4.587650 15 H 4.050922 5.925239 5.582328 2.458946 4.773204 16 H 4.615049 6.008775 4.923552 3.722062 5.571355 17 C 4.226236 4.588832 2.660122 4.643403 5.312072 18 H 4.934714 5.560542 3.707644 4.937947 6.016540 19 H 4.876256 4.771097 2.453299 5.594130 5.935637 11 12 13 14 15 11 O 0.000000 12 S 1.445821 0.000000 13 O 2.601099 1.424807 0.000000 14 C 2.114695 3.134211 4.203541 0.000000 15 H 2.532756 3.828650 4.911857 1.083388 0.000000 16 H 2.207107 3.002075 3.745808 1.083486 1.808484 17 C 2.929875 2.400000 2.982760 2.890021 3.959324 18 H 2.862682 2.537499 2.844289 2.700659 3.726645 19 H 3.754210 2.858403 3.083039 3.969950 5.034667 16 17 18 19 16 H 0.000000 17 C 2.681775 0.000000 18 H 2.100918 1.084118 0.000000 19 H 3.708775 1.082149 1.794035 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705072 -1.151397 -0.462981 2 6 0 -1.562733 -1.558206 0.136230 3 6 0 -0.588867 -0.601757 0.665207 4 6 0 -0.893088 0.823395 0.515092 5 6 0 -2.132075 1.192288 -0.166657 6 6 0 -2.998715 0.259740 -0.623527 7 1 0 -3.436831 -1.865038 -0.841745 8 1 0 -1.333728 -2.615551 0.263745 9 1 0 -2.332061 2.258134 -0.282913 10 1 0 -3.928141 0.531874 -1.118747 11 8 0 1.484355 1.194487 -0.538225 12 16 0 1.989228 -0.158553 -0.607382 13 8 0 3.247854 -0.687277 -0.199476 14 6 0 0.015326 1.779610 0.865884 15 1 0 -0.100866 2.819455 0.584899 16 1 0 0.850654 1.609898 1.534739 17 6 0 0.611639 -1.033682 1.152277 18 1 0 1.242132 -0.436899 1.801616 19 1 0 0.875034 -2.082644 1.188979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9745914 0.6890393 0.5915461 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 336.8015185812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000005 -0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396470951546E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033555 -0.000045117 0.000021281 2 6 -0.000031130 -0.000010420 -0.000002730 3 6 0.000044730 -0.000095030 -0.000005842 4 6 0.000017761 0.000173521 0.000042227 5 6 -0.000047291 -0.000018616 -0.000009696 6 6 0.000028698 0.000050881 0.000003455 7 1 -0.000004667 0.000011208 -0.000010626 8 1 0.000015834 0.000013452 -0.000014725 9 1 0.000016219 -0.000000258 0.000003993 10 1 -0.000013366 -0.000012708 0.000009999 11 8 0.002132482 -0.000876819 -0.002890981 12 16 0.000923772 0.000595673 -0.001345435 13 8 -0.000046444 0.000033124 -0.000010264 14 6 -0.002173626 0.000864115 0.002793805 15 1 -0.000008861 0.000010315 0.000051348 16 1 0.000012109 -0.000007709 -0.000003634 17 6 -0.000939668 -0.000689124 0.001350407 18 1 0.000015085 0.000001103 0.000017280 19 1 0.000024808 0.000002411 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890981 RMS 0.000763347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702139 RMS 0.000441803 Search for a local minimum. Step number 15 out of a maximum of 97 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 12 13 14 15 DE= -9.26D-07 DEPred=-8.13D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.05D-03 DXMaxT set to 9.85D-01 ITU= 0 1 1 0 1 1 1 0 1 0 -1 0 1 1 0 Eigenvalues --- 0.00629 0.00822 0.01474 0.01669 0.01867 Eigenvalues --- 0.02045 0.02101 0.02119 0.02121 0.02140 Eigenvalues --- 0.02489 0.02655 0.04042 0.04640 0.05190 Eigenvalues --- 0.09887 0.11934 0.13770 0.15556 0.15893 Eigenvalues --- 0.16000 0.16008 0.16029 0.16168 0.20896 Eigenvalues --- 0.21999 0.22578 0.22933 0.24705 0.25162 Eigenvalues --- 0.31938 0.32479 0.32865 0.32999 0.34017 Eigenvalues --- 0.34855 0.34911 0.34984 0.35006 0.36922 Eigenvalues --- 0.40285 0.41535 0.44526 0.45473 0.46027 Eigenvalues --- 0.48635 0.62409 0.66078 0.889611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.41335891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37871 -0.35054 -0.09345 0.03701 0.02826 Iteration 1 RMS(Cart)= 0.00116573 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55602 -0.00002 0.00002 -0.00003 -0.00001 2.55600 R2 2.74063 0.00004 -0.00003 0.00004 0.00001 2.74064 R3 2.05990 0.00000 0.00000 0.00001 0.00001 2.05991 R4 2.76638 -0.00001 0.00000 -0.00004 -0.00003 2.76635 R5 2.05857 -0.00001 -0.00001 -0.00003 -0.00004 2.05853 R6 2.76840 0.00006 -0.00008 0.00019 0.00011 2.76851 R7 2.58071 -0.00003 0.00008 -0.00018 -0.00011 2.58060 R8 2.76182 0.00000 0.00006 -0.00006 0.00001 2.76182 R9 2.57906 -0.00010 0.00008 -0.00020 -0.00011 2.57894 R10 2.55598 -0.00002 0.00000 0.00000 0.00000 2.55599 R11 2.06105 0.00000 -0.00001 -0.00003 -0.00003 2.06102 R12 2.05549 0.00000 0.00001 0.00002 0.00002 2.05551 R13 2.73221 0.00008 -0.00016 0.00036 0.00020 2.73240 R14 3.99620 0.00370 0.00000 0.00000 0.00000 3.99620 R15 2.69249 -0.00006 -0.00003 -0.00006 -0.00008 2.69241 R16 4.53534 0.00178 0.00000 0.00000 0.00000 4.53534 R17 2.04731 0.00000 0.00003 0.00000 0.00003 2.04733 R18 2.04749 0.00001 -0.00007 0.00008 0.00001 2.04750 R19 2.04869 0.00002 -0.00007 0.00007 0.00000 2.04869 R20 2.04497 0.00000 0.00000 0.00001 0.00001 2.04498 A1 2.10911 0.00001 0.00003 0.00002 0.00005 2.10916 A2 2.12232 0.00001 -0.00007 0.00006 -0.00001 2.12231 A3 2.05175 -0.00002 0.00004 -0.00009 -0.00004 2.05171 A4 2.12400 -0.00002 -0.00005 -0.00003 -0.00007 2.12393 A5 2.11920 0.00002 -0.00001 0.00007 0.00006 2.11927 A6 2.03981 0.00000 0.00006 -0.00005 0.00001 2.03983 A7 2.04926 0.00000 0.00002 0.00001 0.00003 2.04929 A8 2.10254 0.00004 0.00000 -0.00005 -0.00004 2.10250 A9 2.12560 -0.00005 -0.00001 0.00004 0.00003 2.12563 A10 2.05940 0.00001 0.00004 -0.00001 0.00003 2.05943 A11 2.11418 -0.00011 0.00002 -0.00008 -0.00006 2.11411 A12 2.10288 0.00010 -0.00004 0.00010 0.00006 2.10294 A13 2.12554 -0.00002 -0.00006 -0.00002 -0.00009 2.12546 A14 2.03962 -0.00001 0.00009 -0.00011 -0.00002 2.03959 A15 2.11798 0.00003 -0.00003 0.00014 0.00011 2.11809 A16 2.09871 0.00001 0.00002 0.00003 0.00005 2.09876 A17 2.05651 -0.00002 0.00005 -0.00010 -0.00005 2.05646 A18 2.12796 0.00001 -0.00007 0.00008 0.00000 2.12796 A19 2.13326 -0.00010 0.00020 -0.00002 0.00019 2.13345 A20 2.26796 -0.00002 0.00007 0.00010 0.00017 2.26813 A21 1.66881 -0.00006 0.00030 0.00021 0.00050 1.66932 A22 2.13463 0.00002 -0.00006 0.00005 0.00000 2.13462 A23 2.16771 -0.00002 0.00000 -0.00004 -0.00003 2.16767 A24 1.73946 0.00010 0.00070 0.00061 0.00131 1.74077 A25 1.40096 -0.00003 -0.00061 -0.00053 -0.00115 1.39981 A26 1.97483 -0.00001 0.00001 -0.00006 -0.00005 1.97478 A27 2.15407 -0.00001 -0.00006 -0.00009 -0.00014 2.15393 A28 2.13251 0.00003 -0.00004 0.00006 0.00003 2.13254 A29 1.95166 -0.00002 0.00019 -0.00003 0.00017 1.95183 D1 0.01753 0.00001 0.00028 0.00029 0.00057 0.01810 D2 3.13919 0.00001 0.00049 0.00031 0.00080 3.13999 D3 -3.12385 0.00000 0.00037 -0.00011 0.00026 -3.12359 D4 -0.00220 0.00000 0.00058 -0.00009 0.00049 -0.00170 D5 -0.00642 0.00000 0.00026 0.00027 0.00053 -0.00589 D6 3.13424 0.00000 0.00023 0.00012 0.00035 3.13458 D7 3.13497 0.00001 0.00017 0.00065 0.00082 3.13579 D8 -0.00756 0.00001 0.00014 0.00050 0.00064 -0.00692 D9 -0.00602 -0.00001 -0.00072 -0.00083 -0.00155 -0.00757 D10 -3.03434 0.00000 -0.00086 -0.00089 -0.00175 -3.03608 D11 -3.12854 -0.00002 -0.00092 -0.00086 -0.00177 -3.13032 D12 0.12633 0.00000 -0.00106 -0.00091 -0.00197 0.12436 D13 -0.01550 0.00000 0.00063 0.00083 0.00146 -0.01404 D14 -3.03328 0.00001 0.00048 0.00076 0.00124 -3.03205 D15 3.01122 0.00000 0.00077 0.00088 0.00165 3.01287 D16 -0.00656 0.00000 0.00062 0.00080 0.00143 -0.00513 D17 -2.82526 0.00000 -0.00013 0.00008 -0.00005 -2.82532 D18 -0.02742 0.00000 0.00033 -0.00015 0.00018 -0.02724 D19 0.43465 0.00001 -0.00028 0.00002 -0.00026 0.43440 D20 -3.05069 0.00001 0.00018 -0.00021 -0.00003 -3.05071 D21 0.02694 0.00001 -0.00013 -0.00032 -0.00045 0.02650 D22 -3.12429 0.00000 -0.00019 -0.00020 -0.00039 -3.12468 D23 3.04556 -0.00001 0.00003 -0.00026 -0.00024 3.04532 D24 -0.10568 -0.00002 -0.00004 -0.00014 -0.00018 -0.10585 D25 1.08732 -0.00008 -0.00065 -0.00049 -0.00113 1.08619 D26 2.92295 0.00000 0.00039 0.00041 0.00080 2.92375 D27 -0.34450 -0.00001 -0.00011 0.00002 -0.00009 -0.34459 D28 -1.92739 -0.00007 -0.00081 -0.00055 -0.00136 -1.92875 D29 -0.09176 0.00001 0.00023 0.00035 0.00057 -0.09119 D30 2.92397 0.00000 -0.00027 -0.00005 -0.00031 2.92365 D31 -0.01630 -0.00001 -0.00033 -0.00024 -0.00057 -0.01687 D32 3.12627 -0.00001 -0.00030 -0.00009 -0.00038 3.12589 D33 3.13536 -0.00001 -0.00026 -0.00037 -0.00063 3.13473 D34 -0.00525 -0.00001 -0.00023 -0.00021 -0.00044 -0.00569 D35 -1.85822 -0.00001 -0.00112 0.00081 -0.00032 -1.85854 D36 -0.95289 0.00001 0.00081 -0.00043 0.00038 -0.95250 D37 -3.11986 -0.00002 0.00063 -0.00068 -0.00006 -3.11992 D38 1.20769 0.00000 0.00077 -0.00049 0.00028 1.20797 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005084 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-2.231470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197522 0.639954 0.003403 2 6 0 0.978727 0.091979 0.385019 3 6 0 2.093258 0.915110 0.857510 4 6 0 1.892390 2.365847 0.893950 5 6 0 0.606109 2.891930 0.441534 6 6 0 -0.391036 2.077061 0.027852 7 1 0 -1.032094 0.024415 -0.332499 8 1 0 1.133846 -0.986169 0.371791 9 1 0 0.482425 3.975358 0.461182 10 1 0 -1.354231 2.465274 -0.295728 11 8 0 4.124738 2.682417 -0.454579 12 16 0 4.499184 1.312953 -0.728552 13 8 0 5.752797 0.656515 -0.562746 14 6 0 2.918139 3.212686 1.199165 15 1 0 2.851900 4.282598 1.042125 16 1 0 3.820989 2.913474 1.718094 17 6 0 3.308633 0.350315 1.119667 18 1 0 4.070534 0.827645 1.725453 19 1 0 3.485264 -0.712135 1.014477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352579 0.000000 3 C 2.460261 1.463889 0.000000 4 C 2.852983 2.502852 1.465031 0.000000 5 C 2.430880 2.825201 2.508479 1.461493 0.000000 6 C 1.450283 2.438107 2.865341 2.459179 1.352569 7 H 1.090059 2.136070 3.460821 3.941965 3.391973 8 H 2.133665 1.089330 2.184320 3.476212 3.914463 9 H 3.434648 3.915706 3.480945 2.183075 1.090642 10 H 2.181569 3.396857 3.951980 3.459157 2.137411 11 O 4.802430 4.160852 2.995307 2.627190 3.636985 12 S 4.800806 3.889016 2.909012 3.245994 4.360998 13 O 5.977215 4.899869 3.933983 4.466153 5.700356 14 C 4.213804 3.763372 2.464957 1.364717 2.454052 15 H 4.862794 4.637009 3.456819 2.148615 2.708919 16 H 4.925189 4.220945 2.778331 2.167626 3.459121 17 C 3.690942 2.456605 1.365597 2.473673 3.771379 18 H 4.606190 3.449238 2.161156 2.793166 4.232253 19 H 4.051337 2.706575 2.147148 3.467816 4.648341 6 7 8 9 10 6 C 0.000000 7 H 2.180404 0.000000 8 H 3.439031 2.491705 0.000000 9 H 2.134067 4.305072 5.004906 0.000000 10 H 1.087731 2.462299 4.306804 2.495310 0.000000 11 O 4.581639 5.802827 4.804878 3.971997 5.485571 12 S 5.007021 5.693174 4.221637 4.963691 5.981442 13 O 6.333517 6.818160 4.990640 6.311892 7.338443 14 C 3.689479 5.302396 4.636662 2.656876 4.587643 15 H 4.050898 5.925126 5.582200 2.458923 4.773264 16 H 4.614939 6.008661 4.923463 3.722021 5.571289 17 C 4.226258 4.588780 2.659926 4.643489 5.312126 18 H 4.934420 5.560320 3.707622 4.937713 6.016234 19 H 4.876345 4.771097 2.453020 5.594262 5.935762 11 12 13 14 15 11 O 0.000000 12 S 1.445926 0.000000 13 O 2.601261 1.424763 0.000000 14 C 2.114695 3.134451 4.204002 0.000000 15 H 2.533933 3.829834 4.913175 1.083402 0.000000 16 H 2.205937 3.001282 3.745394 1.083491 1.808471 17 C 2.929673 2.400000 2.982987 2.889979 3.959478 18 H 2.862807 2.537993 2.845198 2.700633 3.726756 19 H 3.753670 2.857825 3.082619 3.969882 5.034806 16 17 18 19 16 H 0.000000 17 C 2.681494 0.000000 18 H 2.100717 1.084120 0.000000 19 H 3.708481 1.082157 1.794143 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704878 -1.152151 -0.462676 2 6 0 -1.561829 -1.558357 0.135575 3 6 0 -0.588722 -0.601343 0.664878 4 6 0 -0.893562 0.823698 0.514396 5 6 0 -2.133291 1.191920 -0.166374 6 6 0 -2.999754 0.258820 -0.622454 7 1 0 -3.436229 -1.866192 -0.841490 8 1 0 -1.331546 -2.615552 0.261853 9 1 0 -2.333864 2.257646 -0.282562 10 1 0 -3.929915 0.530364 -1.116643 11 8 0 1.484576 1.194339 -0.538794 12 16 0 1.989802 -0.158731 -0.606994 13 8 0 3.248366 -0.687119 -0.198616 14 6 0 0.014776 1.780271 0.864170 15 1 0 -0.102296 2.820113 0.583486 16 1 0 0.850572 1.611044 1.532572 17 6 0 0.611602 -1.032641 1.152792 18 1 0 1.241376 -0.435299 1.802317 19 1 0 0.875482 -2.081478 1.189809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9751424 0.6888823 0.5913712 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 336.7946729950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 0.000014 -0.000103 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396501233479E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025001 -0.000049002 0.000006783 2 6 -0.000039983 0.000005426 -0.000015200 3 6 0.000005926 -0.000043356 -0.000014720 4 6 -0.000006114 0.000108719 0.000016767 5 6 -0.000042100 -0.000044143 -0.000018865 6 6 0.000021010 0.000063506 0.000004183 7 1 -0.000004428 0.000010842 -0.000008351 8 1 0.000005001 0.000002727 0.000004002 9 1 0.000005840 0.000003649 0.000008881 10 1 -0.000006940 -0.000012138 0.000007349 11 8 0.002169695 -0.000973062 -0.002941309 12 16 0.000858070 0.000710405 -0.001323512 13 8 -0.000023098 0.000026272 -0.000002091 14 6 -0.002165131 0.000906870 0.002890272 15 1 0.000009931 -0.000001806 0.000017426 16 1 0.000019508 0.000000530 0.000002890 17 6 -0.000882252 -0.000713470 0.001338733 18 1 0.000024959 -0.000005330 0.000010779 19 1 0.000025106 0.000003359 0.000015983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941309 RMS 0.000775434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003712150 RMS 0.000442419 Search for a local minimum. Step number 16 out of a maximum of 97 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 12 13 14 15 16 DE= -3.03D-07 DEPred=-2.23D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.77D-03 DXMaxT set to 9.85D-01 ITU= 0 0 1 1 0 1 1 1 0 1 0 -1 0 1 1 0 Eigenvalues --- 0.00621 0.00667 0.01462 0.01669 0.01883 Eigenvalues --- 0.02013 0.02098 0.02115 0.02124 0.02144 Eigenvalues --- 0.02398 0.02877 0.04058 0.04356 0.05192 Eigenvalues --- 0.09958 0.12038 0.13788 0.15404 0.15994 Eigenvalues --- 0.15998 0.16005 0.16013 0.16116 0.20535 Eigenvalues --- 0.22000 0.22764 0.23001 0.24617 0.25147 Eigenvalues --- 0.31917 0.32280 0.32879 0.32986 0.33340 Eigenvalues --- 0.34853 0.34901 0.34996 0.35006 0.38469 Eigenvalues --- 0.40582 0.41526 0.43992 0.45619 0.46062 Eigenvalues --- 0.48997 0.63088 0.66858 0.885001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.82339685D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27464 -0.20069 -0.13041 0.05491 0.00155 Iteration 1 RMS(Cart)= 0.00064559 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55600 -0.00001 0.00000 -0.00004 -0.00005 2.55595 R2 2.74064 0.00004 0.00002 0.00005 0.00008 2.74071 R3 2.05991 0.00000 0.00000 0.00000 0.00001 2.05992 R4 2.76635 0.00002 0.00000 0.00007 0.00006 2.76641 R5 2.05853 0.00000 -0.00001 0.00000 -0.00002 2.05852 R6 2.76851 0.00004 0.00010 0.00007 0.00017 2.76868 R7 2.58060 0.00005 0.00003 0.00006 0.00009 2.58069 R8 2.76182 0.00000 0.00002 0.00002 0.00004 2.76186 R9 2.57894 -0.00004 -0.00001 -0.00004 -0.00005 2.57889 R10 2.55599 -0.00003 0.00000 -0.00007 -0.00007 2.55591 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05551 0.00000 0.00001 0.00000 0.00001 2.05552 R13 2.73240 -0.00004 0.00001 -0.00015 -0.00014 2.73227 R14 3.99620 0.00371 0.00000 0.00000 0.00000 3.99620 R15 2.69241 -0.00003 -0.00005 -0.00002 -0.00007 2.69235 R16 4.53534 0.00178 0.00000 0.00000 0.00000 4.53534 R17 2.04733 0.00000 0.00001 -0.00003 -0.00002 2.04731 R18 2.04750 0.00002 0.00001 0.00005 0.00006 2.04756 R19 2.04869 0.00002 0.00002 0.00004 0.00005 2.04874 R20 2.04498 0.00000 0.00000 -0.00001 0.00000 2.04498 A1 2.10916 0.00001 0.00002 0.00000 0.00002 2.10919 A2 2.12231 0.00001 0.00001 0.00007 0.00008 2.12239 A3 2.05171 -0.00002 -0.00003 -0.00007 -0.00010 2.05161 A4 2.12393 0.00000 -0.00002 0.00001 -0.00001 2.12392 A5 2.11927 0.00001 0.00003 0.00002 0.00005 2.11932 A6 2.03983 0.00000 -0.00001 -0.00003 -0.00004 2.03979 A7 2.04929 -0.00001 0.00000 -0.00002 -0.00002 2.04927 A8 2.10250 0.00004 -0.00002 0.00010 0.00008 2.10258 A9 2.12563 -0.00003 0.00002 -0.00005 -0.00003 2.12560 A10 2.05943 0.00000 0.00000 -0.00002 -0.00002 2.05941 A11 2.11411 -0.00008 -0.00004 -0.00010 -0.00014 2.11397 A12 2.10294 0.00008 0.00004 0.00013 0.00017 2.10311 A13 2.12546 0.00000 -0.00003 0.00004 0.00001 2.12547 A14 2.03959 -0.00001 -0.00001 -0.00008 -0.00009 2.03951 A15 2.11809 0.00001 0.00004 0.00004 0.00008 2.11817 A16 2.09876 0.00000 0.00002 0.00000 0.00002 2.09878 A17 2.05646 -0.00001 -0.00003 -0.00007 -0.00010 2.05637 A18 2.12796 0.00001 0.00001 0.00007 0.00008 2.12804 A19 2.13345 -0.00014 0.00011 -0.00021 -0.00010 2.13335 A20 2.26813 -0.00003 0.00007 -0.00012 -0.00005 2.26809 A21 1.66932 -0.00008 0.00013 0.00005 0.00018 1.66950 A22 2.13462 0.00002 0.00006 0.00001 0.00007 2.13470 A23 2.16767 -0.00001 -0.00005 0.00010 0.00004 2.16772 A24 1.74077 0.00007 0.00050 0.00002 0.00052 1.74130 A25 1.39981 -0.00001 -0.00040 -0.00014 -0.00054 1.39927 A26 1.97478 -0.00001 -0.00004 -0.00010 -0.00014 1.97464 A27 2.15393 0.00001 -0.00005 0.00008 0.00003 2.15396 A28 2.13254 0.00003 0.00005 0.00014 0.00019 2.13273 A29 1.95183 -0.00003 0.00002 -0.00017 -0.00015 1.95168 D1 0.01810 0.00000 0.00011 -0.00004 0.00007 0.01817 D2 3.13999 0.00000 0.00015 -0.00005 0.00010 3.14008 D3 -3.12359 0.00000 0.00005 -0.00002 0.00004 -3.12355 D4 -0.00170 0.00000 0.00009 -0.00003 0.00006 -0.00164 D5 -0.00589 0.00000 0.00018 0.00025 0.00042 -0.00547 D6 3.13458 0.00000 0.00012 0.00035 0.00048 3.13506 D7 3.13579 0.00000 0.00023 0.00023 0.00046 3.13625 D8 -0.00692 0.00001 0.00018 0.00033 0.00051 -0.00641 D9 -0.00757 0.00000 -0.00039 -0.00029 -0.00069 -0.00826 D10 -3.03608 0.00001 -0.00043 -0.00051 -0.00094 -3.03703 D11 -3.13032 0.00000 -0.00043 -0.00028 -0.00071 -3.13103 D12 0.12436 0.00001 -0.00047 -0.00050 -0.00097 0.12339 D13 -0.01404 0.00000 0.00040 0.00042 0.00082 -0.01323 D14 -3.03205 0.00000 0.00037 0.00035 0.00072 -3.03132 D15 3.01287 -0.00001 0.00043 0.00065 0.00109 3.01395 D16 -0.00513 -0.00001 0.00041 0.00058 0.00099 -0.00414 D17 -2.82532 -0.00001 0.00011 -0.00052 -0.00041 -2.82573 D18 -0.02724 -0.00001 0.00018 -0.00036 -0.00018 -0.02742 D19 0.43440 0.00000 0.00007 -0.00075 -0.00068 0.43371 D20 -3.05071 0.00000 0.00014 -0.00059 -0.00045 -3.05116 D21 0.02650 0.00001 -0.00014 -0.00023 -0.00037 0.02613 D22 -3.12468 0.00000 -0.00014 -0.00029 -0.00043 -3.12511 D23 3.04532 -0.00001 -0.00012 -0.00018 -0.00030 3.04503 D24 -0.10585 -0.00001 -0.00012 -0.00024 -0.00036 -0.10621 D25 1.08619 -0.00007 -0.00035 -0.00011 -0.00046 1.08573 D26 2.92375 -0.00003 0.00036 -0.00005 0.00031 2.92406 D27 -0.34459 0.00000 0.00004 0.00003 0.00007 -0.34452 D28 -1.92875 -0.00006 -0.00037 -0.00017 -0.00054 -1.92929 D29 -0.09119 -0.00002 0.00034 -0.00011 0.00023 -0.09096 D30 2.92365 0.00001 0.00002 -0.00003 -0.00001 2.92364 D31 -0.01687 -0.00001 -0.00016 -0.00010 -0.00026 -0.01713 D32 3.12589 -0.00001 -0.00010 -0.00021 -0.00032 3.12557 D33 3.13473 0.00000 -0.00015 -0.00004 -0.00019 3.13454 D34 -0.00569 0.00000 -0.00010 -0.00015 -0.00025 -0.00594 D35 -1.85854 -0.00001 0.00013 -0.00061 -0.00048 -1.85901 D36 -0.95250 0.00000 0.00002 -0.00003 -0.00001 -0.95251 D37 -3.11992 -0.00001 -0.00020 -0.00006 -0.00026 -3.12017 D38 1.20797 0.00001 -0.00005 0.00006 0.00001 1.20798 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002487 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-7.894810D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197430 0.639994 0.003065 2 6 0 0.978923 0.092074 0.384348 3 6 0 2.093286 0.915210 0.857334 4 6 0 1.892337 2.366028 0.893787 5 6 0 0.605806 2.891994 0.441875 6 6 0 -0.391284 2.077081 0.028273 7 1 0 -1.031919 0.024526 -0.333182 8 1 0 1.134349 -0.986013 0.370475 9 1 0 0.481990 3.975397 0.461936 10 1 0 -1.354772 2.465111 -0.294666 11 8 0 4.124918 2.681938 -0.454861 12 16 0 4.499182 1.312393 -0.728295 13 8 0 5.752820 0.656048 -0.562610 14 6 0 2.918237 3.212765 1.198645 15 1 0 2.852002 4.282713 1.041916 16 1 0 3.821307 2.913503 1.717227 17 6 0 3.308567 0.350447 1.120244 18 1 0 4.070315 0.828027 1.726078 19 1 0 3.485420 -0.712011 1.015527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352553 0.000000 3 C 2.460264 1.463924 0.000000 4 C 2.853017 2.502942 1.465122 0.000000 5 C 2.430894 2.825257 2.508561 1.461515 0.000000 6 C 1.450322 2.438137 2.865375 2.459173 1.352530 7 H 1.090062 2.136094 3.460860 3.941999 3.391935 8 H 2.133664 1.089322 2.184317 3.476288 3.914510 9 H 3.434689 3.915758 3.481000 2.183035 1.090640 10 H 2.181545 3.396836 3.952012 3.459184 2.137425 11 O 4.802283 4.160402 2.995114 2.627369 3.637638 12 S 4.800539 3.888364 2.908661 3.246065 4.361515 13 O 5.977100 4.899478 3.933903 4.466369 5.700895 14 C 4.213781 3.763340 2.464913 1.364688 2.454167 15 H 4.862885 4.637055 3.456848 2.148623 2.709160 16 H 4.925185 4.220921 2.778246 2.167651 3.459254 17 C 3.691062 2.456733 1.365645 2.473773 3.771546 18 H 4.606276 3.449430 2.161241 2.793160 4.232252 19 H 4.051714 2.706930 2.147303 3.468005 4.648667 6 7 8 9 10 6 C 0.000000 7 H 2.180377 0.000000 8 H 3.439070 2.491794 0.000000 9 H 2.134075 4.305057 5.004950 0.000000 10 H 1.087734 2.462148 4.306784 2.495416 0.000000 11 O 4.582068 5.802552 4.804013 3.972968 5.486317 12 S 5.007375 5.692785 4.220435 4.964481 5.982104 13 O 6.333917 6.817929 4.989719 6.312640 7.339098 14 C 3.689510 5.302367 4.636579 2.657000 4.587763 15 H 4.051073 5.925192 5.582172 2.459223 4.773581 16 H 4.614986 6.008675 4.923384 3.722152 5.571406 17 C 4.226413 4.588953 2.659982 4.643616 5.312297 18 H 4.934425 5.560482 3.707870 4.937618 6.016229 19 H 4.876735 4.771568 2.453306 5.594537 5.936175 11 12 13 14 15 11 O 0.000000 12 S 1.445853 0.000000 13 O 2.601135 1.424728 0.000000 14 C 2.114695 3.134309 4.204008 0.000000 15 H 2.534391 3.830097 4.913445 1.083392 0.000000 16 H 2.205395 3.000607 3.744930 1.083522 1.808406 17 C 2.929715 2.400000 2.983247 2.889873 3.959457 18 H 2.862946 2.538204 2.845785 2.700452 3.726555 19 H 3.753649 2.857768 3.082727 3.969772 5.034797 16 17 18 19 16 H 0.000000 17 C 2.681146 0.000000 18 H 2.100308 1.084148 0.000000 19 H 3.708039 1.082155 1.794074 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704581 -1.152542 -0.462680 2 6 0 -1.561281 -1.558425 0.135253 3 6 0 -0.588547 -0.601122 0.664811 4 6 0 -0.893725 0.823917 0.514108 5 6 0 -2.133866 1.191731 -0.166179 6 6 0 -3.000151 0.258380 -0.621969 7 1 0 -3.435705 -1.866724 -0.841674 8 1 0 -1.330420 -2.615539 0.261091 9 1 0 -2.334815 2.257409 -0.282137 10 1 0 -3.930755 0.529543 -1.115539 11 8 0 1.484586 1.194144 -0.539286 12 16 0 1.989785 -0.158894 -0.606781 13 8 0 3.248497 -0.686919 -0.198513 14 6 0 0.014680 1.780578 0.863358 15 1 0 -0.102628 2.820421 0.582815 16 1 0 0.850813 1.611536 1.531435 17 6 0 0.611672 -1.032039 1.153453 18 1 0 1.241205 -0.434246 1.802844 19 1 0 0.875882 -2.080768 1.191122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9753032 0.6888611 0.5913498 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 336.7934021228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000008 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396509532055E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004443 -0.000022153 0.000001888 2 6 0.000005483 0.000014282 0.000000978 3 6 0.000040104 -0.000039591 0.000018073 4 6 -0.000001648 0.000033584 -0.000004147 5 6 0.000005512 -0.000023682 0.000001454 6 6 -0.000002179 0.000023710 -0.000002859 7 1 0.000000366 0.000005430 -0.000006028 8 1 0.000002028 -0.000001476 0.000006852 9 1 0.000000275 0.000005225 0.000007340 10 1 -0.000001341 -0.000005667 0.000001375 11 8 0.002152287 -0.000923450 -0.002947772 12 16 0.000866859 0.000680762 -0.001354104 13 8 0.000000759 0.000002949 0.000005348 14 6 -0.002168587 0.000928206 0.002934967 15 1 0.000007966 -0.000000600 0.000002721 16 1 0.000006444 0.000002636 0.000003813 17 6 -0.000933338 -0.000682060 0.001315703 18 1 0.000006825 -0.000005911 0.000006880 19 1 0.000007742 0.000007804 0.000007518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947772 RMS 0.000777716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734307 RMS 0.000444971 Search for a local minimum. Step number 17 out of a maximum of 97 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 12 13 14 15 16 17 DE= -8.30D-08 DEPred=-7.89D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.25D-03 DXMaxT set to 9.85D-01 ITU= 0 0 0 1 1 0 1 1 1 0 1 0 -1 0 1 1 0 Eigenvalues --- 0.00571 0.00700 0.01499 0.01652 0.01817 Eigenvalues --- 0.01983 0.02077 0.02104 0.02120 0.02150 Eigenvalues --- 0.02522 0.02774 0.04060 0.04351 0.05223 Eigenvalues --- 0.09958 0.11821 0.13445 0.14340 0.15888 Eigenvalues --- 0.15999 0.16008 0.16017 0.16112 0.20177 Eigenvalues --- 0.21997 0.22661 0.22844 0.24431 0.25152 Eigenvalues --- 0.31610 0.32281 0.32817 0.32969 0.33766 Eigenvalues --- 0.34877 0.34908 0.35001 0.35011 0.37046 Eigenvalues --- 0.41541 0.41933 0.43639 0.45755 0.46171 Eigenvalues --- 0.49909 0.65674 0.68979 0.886621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.56252149D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98252 0.16726 -0.23521 0.06393 0.02150 Iteration 1 RMS(Cart)= 0.00022525 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55595 0.00000 -0.00002 0.00001 -0.00001 2.55595 R2 2.74071 0.00002 0.00003 0.00001 0.00004 2.74075 R3 2.05992 0.00000 0.00000 0.00000 0.00000 2.05991 R4 2.76641 -0.00002 -0.00001 -0.00002 -0.00002 2.76639 R5 2.05852 0.00000 -0.00001 0.00001 0.00000 2.05852 R6 2.76868 -0.00001 0.00007 -0.00001 0.00007 2.76875 R7 2.58069 -0.00005 -0.00005 -0.00005 -0.00010 2.58060 R8 2.76186 -0.00001 -0.00001 -0.00002 -0.00003 2.76184 R9 2.57889 -0.00003 -0.00005 0.00002 -0.00003 2.57886 R10 2.55591 0.00000 -0.00002 0.00000 -0.00001 2.55590 R11 2.06101 0.00001 0.00000 0.00001 0.00002 2.06103 R12 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R13 2.73227 0.00002 0.00006 -0.00001 0.00005 2.73231 R14 3.99620 0.00373 0.00000 0.00000 0.00000 3.99620 R15 2.69235 0.00000 -0.00002 0.00002 -0.00001 2.69234 R16 4.53534 0.00180 0.00000 0.00000 0.00000 4.53534 R17 2.04731 0.00000 0.00000 0.00000 -0.00001 2.04731 R18 2.04756 0.00001 0.00002 0.00001 0.00003 2.04759 R19 2.04874 0.00001 0.00003 0.00001 0.00004 2.04878 R20 2.04498 -0.00001 0.00000 -0.00001 -0.00002 2.04496 A1 2.10919 0.00000 0.00001 -0.00001 0.00000 2.10918 A2 2.12239 0.00001 0.00003 0.00002 0.00006 2.12245 A3 2.05161 0.00000 -0.00004 -0.00001 -0.00005 2.05156 A4 2.12392 0.00000 0.00000 0.00002 0.00001 2.12394 A5 2.11932 0.00001 0.00003 0.00000 0.00003 2.11935 A6 2.03979 0.00000 -0.00003 -0.00002 -0.00004 2.03974 A7 2.04927 0.00001 0.00000 -0.00001 0.00000 2.04927 A8 2.10258 0.00002 0.00001 -0.00001 0.00000 2.10258 A9 2.12560 -0.00002 -0.00001 0.00001 0.00000 2.12560 A10 2.05941 0.00001 -0.00002 0.00000 -0.00001 2.05940 A11 2.11397 -0.00006 -0.00005 -0.00001 -0.00006 2.11391 A12 2.10311 0.00005 0.00006 0.00003 0.00009 2.10319 A13 2.12547 0.00000 0.00000 0.00002 0.00003 2.12550 A14 2.03951 0.00000 -0.00004 -0.00001 -0.00005 2.03945 A15 2.11817 0.00001 0.00004 -0.00001 0.00003 2.11820 A16 2.09878 0.00000 0.00001 -0.00002 -0.00001 2.09877 A17 2.05637 0.00000 -0.00004 -0.00001 -0.00005 2.05631 A18 2.12804 0.00001 0.00004 0.00003 0.00006 2.12810 A19 2.13335 -0.00014 0.00003 -0.00016 -0.00013 2.13322 A20 2.26809 -0.00001 0.00000 -0.00011 -0.00011 2.26798 A21 1.66950 -0.00009 0.00000 0.00007 0.00007 1.66957 A22 2.13470 0.00002 0.00006 0.00002 0.00008 2.13478 A23 2.16772 -0.00001 -0.00004 0.00002 -0.00002 2.16770 A24 1.74130 0.00007 0.00011 -0.00009 0.00001 1.74131 A25 1.39927 0.00000 0.00003 0.00001 0.00004 1.39931 A26 1.97464 -0.00001 -0.00004 -0.00004 -0.00009 1.97456 A27 2.15396 0.00000 0.00000 0.00003 0.00002 2.15399 A28 2.13273 0.00001 0.00007 0.00002 0.00009 2.13282 A29 1.95168 -0.00001 -0.00007 -0.00008 -0.00015 1.95153 D1 0.01817 0.00000 -0.00010 -0.00007 -0.00017 0.01800 D2 3.14008 0.00001 -0.00010 -0.00006 -0.00017 3.13992 D3 -3.12355 0.00000 -0.00010 -0.00005 -0.00015 -3.12370 D4 -0.00164 0.00000 -0.00010 -0.00004 -0.00015 -0.00179 D5 -0.00547 0.00000 0.00002 0.00015 0.00016 -0.00531 D6 3.13506 0.00000 0.00004 0.00019 0.00023 3.13529 D7 3.13625 0.00000 0.00002 0.00013 0.00015 3.13639 D8 -0.00641 0.00000 0.00004 0.00017 0.00022 -0.00619 D9 -0.00826 0.00000 0.00011 -0.00015 -0.00005 -0.00831 D10 -3.03703 0.00002 0.00010 -0.00007 0.00004 -3.03699 D11 -3.13103 0.00000 0.00011 -0.00016 -0.00005 -3.13108 D12 0.12339 0.00002 0.00010 -0.00007 0.00003 0.12343 D13 -0.01323 -0.00001 -0.00003 0.00029 0.00026 -0.01297 D14 -3.03132 0.00000 -0.00001 0.00016 0.00016 -3.03116 D15 3.01395 -0.00002 -0.00003 0.00020 0.00017 3.01413 D16 -0.00414 -0.00002 0.00000 0.00007 0.00008 -0.00407 D17 -2.82573 -0.00001 0.00002 0.00009 0.00012 -2.82562 D18 -0.02742 -0.00001 -0.00001 -0.00003 -0.00004 -0.02746 D19 0.43371 0.00001 0.00002 0.00019 0.00020 0.43392 D20 -3.05116 0.00001 -0.00002 0.00006 0.00004 -3.05112 D21 0.02613 0.00001 -0.00004 -0.00023 -0.00027 0.02586 D22 -3.12511 0.00000 -0.00003 -0.00026 -0.00029 -3.12540 D23 3.04503 -0.00001 -0.00008 -0.00010 -0.00018 3.04484 D24 -0.10621 -0.00001 -0.00007 -0.00014 -0.00020 -0.10642 D25 1.08573 -0.00007 0.00001 0.00001 0.00002 1.08575 D26 2.92406 -0.00004 0.00015 -0.00004 0.00011 2.92417 D27 -0.34452 -0.00001 -0.00002 -0.00005 -0.00007 -0.34459 D28 -1.92929 -0.00006 0.00004 -0.00012 -0.00007 -1.92936 D29 -0.09096 -0.00003 0.00019 -0.00017 0.00001 -0.09094 D30 2.92364 0.00000 0.00001 -0.00018 -0.00017 2.92348 D31 -0.01713 0.00000 0.00006 0.00001 0.00006 -0.01707 D32 3.12557 0.00000 0.00003 -0.00004 -0.00001 3.12556 D33 3.13454 0.00000 0.00004 0.00004 0.00008 3.13462 D34 -0.00594 0.00000 0.00001 0.00000 0.00001 -0.00593 D35 -1.85901 0.00001 0.00002 0.00049 0.00051 -1.85850 D36 -0.95251 0.00000 -0.00004 -0.00033 -0.00037 -0.95288 D37 -3.12017 -0.00001 -0.00013 -0.00035 -0.00048 -3.12065 D38 1.20798 0.00001 -0.00008 -0.00032 -0.00040 1.20758 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.807761D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3526 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4503 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4639 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4651 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3656 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4615 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3647 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3525 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4459 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1147 -DE/DX = 0.0037 ! ! R15 R(12,13) 1.4247 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4 -DE/DX = 0.0018 ! ! R17 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0835 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0841 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8475 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6039 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.5486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6919 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4279 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.8712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4146 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.469 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.7879 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9956 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.1216 -DE/DX = -0.0001 ! ! A12 A(5,4,14) 120.4992 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.7805 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.8551 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3621 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.251 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8211 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.9278 -DE/DX = 0.0 ! ! A19 A(12,11,14) 122.232 -DE/DX = -0.0001 ! ! A20 A(11,12,13) 129.9518 -DE/DX = 0.0 ! ! A21 A(4,14,11) 95.6551 -DE/DX = -0.0001 ! ! A22 A(4,14,15) 122.3091 -DE/DX = 0.0 ! ! A23 A(4,14,16) 124.201 -DE/DX = 0.0 ! ! A24 A(11,14,15) 99.7689 -DE/DX = 0.0001 ! ! A25 A(11,14,16) 80.1723 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.1387 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.4129 -DE/DX = 0.0 ! ! A28 A(3,17,19) 122.1966 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.823 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.0411 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9135 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9664 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.094 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3134 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6257 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6938 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3671 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4733 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -174.0088 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.3946 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.0698 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7578 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.682 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.6869 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2374 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -161.9025 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.5711 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 24.8499 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.8187 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.497 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.0558 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.4671 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.0856 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 62.2077 -DE/DX = -0.0001 ! ! D26 D(3,4,14,15) 167.5365 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -19.7396 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.5403 -DE/DX = -0.0001 ! ! D29 D(5,4,14,15) -5.2115 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 167.5124 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.9816 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.0819 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.5959 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3406 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -106.5135 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -54.575 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) -178.7728 -DE/DX = 0.0 ! ! D38 D(12,11,14,16) 69.2119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197430 0.639994 0.003065 2 6 0 0.978923 0.092074 0.384348 3 6 0 2.093286 0.915210 0.857334 4 6 0 1.892337 2.366028 0.893787 5 6 0 0.605806 2.891994 0.441875 6 6 0 -0.391284 2.077081 0.028273 7 1 0 -1.031919 0.024526 -0.333182 8 1 0 1.134349 -0.986013 0.370475 9 1 0 0.481990 3.975397 0.461936 10 1 0 -1.354772 2.465111 -0.294666 11 8 0 4.124918 2.681938 -0.454861 12 16 0 4.499182 1.312393 -0.728295 13 8 0 5.752820 0.656048 -0.562610 14 6 0 2.918237 3.212765 1.198645 15 1 0 2.852002 4.282713 1.041916 16 1 0 3.821307 2.913503 1.717227 17 6 0 3.308567 0.350447 1.120244 18 1 0 4.070315 0.828027 1.726078 19 1 0 3.485420 -0.712011 1.015527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352553 0.000000 3 C 2.460264 1.463924 0.000000 4 C 2.853017 2.502942 1.465122 0.000000 5 C 2.430894 2.825257 2.508561 1.461515 0.000000 6 C 1.450322 2.438137 2.865375 2.459173 1.352530 7 H 1.090062 2.136094 3.460860 3.941999 3.391935 8 H 2.133664 1.089322 2.184317 3.476288 3.914510 9 H 3.434689 3.915758 3.481000 2.183035 1.090640 10 H 2.181545 3.396836 3.952012 3.459184 2.137425 11 O 4.802283 4.160402 2.995114 2.627369 3.637638 12 S 4.800539 3.888364 2.908661 3.246065 4.361515 13 O 5.977100 4.899478 3.933903 4.466369 5.700895 14 C 4.213781 3.763340 2.464913 1.364688 2.454167 15 H 4.862885 4.637055 3.456848 2.148623 2.709160 16 H 4.925185 4.220921 2.778246 2.167651 3.459254 17 C 3.691062 2.456733 1.365645 2.473773 3.771546 18 H 4.606276 3.449430 2.161241 2.793160 4.232252 19 H 4.051714 2.706930 2.147303 3.468005 4.648667 6 7 8 9 10 6 C 0.000000 7 H 2.180377 0.000000 8 H 3.439070 2.491794 0.000000 9 H 2.134075 4.305057 5.004950 0.000000 10 H 1.087734 2.462148 4.306784 2.495416 0.000000 11 O 4.582068 5.802552 4.804013 3.972968 5.486317 12 S 5.007375 5.692785 4.220435 4.964481 5.982104 13 O 6.333917 6.817929 4.989719 6.312640 7.339098 14 C 3.689510 5.302367 4.636579 2.657000 4.587763 15 H 4.051073 5.925192 5.582172 2.459223 4.773581 16 H 4.614986 6.008675 4.923384 3.722152 5.571406 17 C 4.226413 4.588953 2.659982 4.643616 5.312297 18 H 4.934425 5.560482 3.707870 4.937618 6.016229 19 H 4.876735 4.771568 2.453306 5.594537 5.936175 11 12 13 14 15 11 O 0.000000 12 S 1.445853 0.000000 13 O 2.601135 1.424728 0.000000 14 C 2.114695 3.134309 4.204008 0.000000 15 H 2.534391 3.830097 4.913445 1.083392 0.000000 16 H 2.205395 3.000607 3.744930 1.083522 1.808406 17 C 2.929715 2.400000 2.983247 2.889873 3.959457 18 H 2.862946 2.538204 2.845785 2.700452 3.726555 19 H 3.753649 2.857768 3.082727 3.969772 5.034797 16 17 18 19 16 H 0.000000 17 C 2.681146 0.000000 18 H 2.100308 1.084148 0.000000 19 H 3.708039 1.082155 1.794074 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704581 -1.152542 -0.462680 2 6 0 -1.561281 -1.558425 0.135253 3 6 0 -0.588547 -0.601122 0.664811 4 6 0 -0.893725 0.823917 0.514108 5 6 0 -2.133866 1.191731 -0.166179 6 6 0 -3.000151 0.258380 -0.621969 7 1 0 -3.435705 -1.866724 -0.841674 8 1 0 -1.330420 -2.615539 0.261091 9 1 0 -2.334815 2.257409 -0.282137 10 1 0 -3.930755 0.529543 -1.115539 11 8 0 1.484586 1.194144 -0.539286 12 16 0 1.989785 -0.158894 -0.606781 13 8 0 3.248497 -0.686919 -0.198513 14 6 0 0.014680 1.780578 0.863358 15 1 0 -0.102628 2.820421 0.582815 16 1 0 0.850813 1.611536 1.531435 17 6 0 0.611672 -1.032039 1.153453 18 1 0 1.241205 -0.434246 1.802844 19 1 0 0.875882 -2.080768 1.191122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9753032 0.6888611 0.5913498 ********************************************************************** 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 -- -1.17202 -1.10103 -1.08528 -1.01813 -0.99224 Alpha occ. eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74591 -0.71700 Alpha occ. eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 Alpha occ. eigenvalues -- -0.54099 -0.53105 -0.52011 -0.51167 -0.49632 Alpha occ. eigenvalues -- -0.48248 -0.45657 -0.44329 -0.43491 -0.42902 Alpha occ. eigenvalues -- -0.40164 -0.38209 -0.34442 -0.31412 Alpha virt. eigenvalues -- -0.03734 -0.01313 0.02247 0.03161 0.04010 Alpha virt. eigenvalues -- 0.08959 0.10224 0.13868 0.14047 0.15545 Alpha virt. eigenvalues -- 0.16567 0.18134 0.18772 0.19142 0.20439 Alpha virt. eigenvalues -- 0.20745 0.21112 0.21327 0.21375 0.22080 Alpha virt. eigenvalues -- 0.22158 0.22312 0.23453 0.28303 0.29237 Alpha virt. eigenvalues -- 0.29781 0.30387 0.33471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253321 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.807615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077555 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215425 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855922 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846179 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631598 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809810 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.623785 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.116967 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851587 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850623 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.527418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823746 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824461 Mulliken charges: 1 1 C -0.061443 2 C -0.253321 3 C 0.192385 4 C -0.123919 5 C -0.077555 6 C -0.215425 7 H 0.141591 8 H 0.159782 9 H 0.144078 10 H 0.153821 11 O -0.631598 12 S 1.190190 13 O -0.623785 14 C -0.116967 15 H 0.148413 16 H 0.149377 17 C -0.527418 18 H 0.176254 19 H 0.175539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080148 2 C -0.093539 3 C 0.192385 4 C -0.123919 5 C 0.066523 6 C -0.061603 11 O -0.631598 12 S 1.190190 13 O -0.623785 14 C 0.180823 17 C -0.175624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6228 Y= 0.5472 Z= -0.4661 Tot= 2.7195 N-N= 3.367934021228D+02 E-N=-6.021011272512D+02 KE=-3.430472075102D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|C8H8O2S1|LB3714|14-Mar-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-0.1974302934,0.6399938044,0.0030653 76|C,0.9789232956,0.0920740272,0.3843475498|C,2.0932858233,0.915210104 5,0.8573336818|C,1.8923367009,2.3660279633,0.8937870498|C,0.6058057715 ,2.8919935472,0.4418747483|C,-0.3912843828,2.07708128,0.0282728692|H,- 1.0319194508,0.0245262848,-0.333181685|H,1.1343485785,-0.9860131515,0. 3704745212|H,0.481989719,3.9753970132,0.461936185|H,-1.3547717348,2.46 51112823,-0.2946660268|O,4.1249176903,2.6819375063,-0.4548608391|S,4.4 991817492,1.3123933253,-0.7282945954|O,5.7528202139,0.6560481322,-0.56 26098617|C,2.9182373229,3.2127650168,1.1986449357|H,2.8520023575,4.282 712719,1.0419163267|H,3.8213074032,2.9135027515,1.7172271457|C,3.30856 65724,0.350447491,1.1202442031|H,4.0703148529,0.8280270711,1.726077650 9|H,3.4854204408,-0.7120106787,1.0155270445||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0039651|RMSD=4.447e-009|RMSF=7.777e-004|Dipole=-1.0252 764,0.3057702,-0.008275|PG=C01 [X(C8H8O2S1)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:15:29 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1974302934,0.6399938044,0.003065376 C,0,0.9789232956,0.0920740272,0.3843475498 C,0,2.0932858233,0.9152101045,0.8573336818 C,0,1.8923367009,2.3660279633,0.8937870498 C,0,0.6058057715,2.8919935472,0.4418747483 C,0,-0.3912843828,2.07708128,0.0282728692 H,0,-1.0319194508,0.0245262848,-0.333181685 H,0,1.1343485785,-0.9860131515,0.3704745212 H,0,0.481989719,3.9753970132,0.461936185 H,0,-1.3547717348,2.4651112823,-0.2946660268 O,0,4.1249176903,2.6819375063,-0.4548608391 S,0,4.4991817492,1.3123933253,-0.7282945954 O,0,5.7528202139,0.6560481322,-0.5626098617 C,0,2.9182373229,3.2127650168,1.1986449357 H,0,2.8520023575,4.282712719,1.0419163267 H,0,3.8213074032,2.9135027515,1.7172271457 C,0,3.3085665724,0.350447491,1.1202442031 H,0,4.0703148529,0.8280270711,1.7260776509 H,0,3.4854204408,-0.7120106787,1.0155270445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3526 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4503 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4639 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4651 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3656 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4615 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3647 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3525 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4459 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1147 frozen, calculate D2E/DX2 analyt! ! R15 R(12,13) 1.4247 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R17 R(14,15) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0841 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8475 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6039 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.5486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6919 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4279 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8712 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4146 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.469 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.7879 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9956 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.1216 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4992 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7805 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8551 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3621 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.251 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8211 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.9278 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.232 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 129.9518 calculate D2E/DX2 analytically ! ! A21 A(4,14,11) 95.6551 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.3091 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 124.201 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 99.7689 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 80.1723 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.1387 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.4129 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 122.1966 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.823 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0411 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9135 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9664 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.094 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3134 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6257 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6938 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3671 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4733 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -174.0088 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.3946 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.0698 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7578 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.682 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.6869 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2374 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -161.9025 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.5711 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 24.8499 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.8187 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.497 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.0558 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.4671 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.0856 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 62.2077 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 167.5365 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -19.7396 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.5403 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.2115 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 167.5124 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.9816 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.0819 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.5959 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3406 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -106.5135 calculate D2E/DX2 analytically ! ! D36 D(12,11,14,4) -54.575 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,15) -178.7728 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,16) 69.2119 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 -0.197430 0.639994 0.003065 2 6 0 0.978923 0.092074 0.384348 3 6 0 2.093286 0.915210 0.857334 4 6 0 1.892337 2.366028 0.893787 5 6 0 0.605806 2.891994 0.441875 6 6 0 -0.391284 2.077081 0.028273 7 1 0 -1.031919 0.024526 -0.333182 8 1 0 1.134349 -0.986013 0.370475 9 1 0 0.481990 3.975397 0.461936 10 1 0 -1.354772 2.465111 -0.294666 11 8 0 4.124918 2.681938 -0.454861 12 16 0 4.499182 1.312393 -0.728295 13 8 0 5.752820 0.656048 -0.562610 14 6 0 2.918237 3.212765 1.198645 15 1 0 2.852002 4.282713 1.041916 16 1 0 3.821307 2.913503 1.717227 17 6 0 3.308567 0.350447 1.120244 18 1 0 4.070315 0.828027 1.726078 19 1 0 3.485420 -0.712011 1.015527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352553 0.000000 3 C 2.460264 1.463924 0.000000 4 C 2.853017 2.502942 1.465122 0.000000 5 C 2.430894 2.825257 2.508561 1.461515 0.000000 6 C 1.450322 2.438137 2.865375 2.459173 1.352530 7 H 1.090062 2.136094 3.460860 3.941999 3.391935 8 H 2.133664 1.089322 2.184317 3.476288 3.914510 9 H 3.434689 3.915758 3.481000 2.183035 1.090640 10 H 2.181545 3.396836 3.952012 3.459184 2.137425 11 O 4.802283 4.160402 2.995114 2.627369 3.637638 12 S 4.800539 3.888364 2.908661 3.246065 4.361515 13 O 5.977100 4.899478 3.933903 4.466369 5.700895 14 C 4.213781 3.763340 2.464913 1.364688 2.454167 15 H 4.862885 4.637055 3.456848 2.148623 2.709160 16 H 4.925185 4.220921 2.778246 2.167651 3.459254 17 C 3.691062 2.456733 1.365645 2.473773 3.771546 18 H 4.606276 3.449430 2.161241 2.793160 4.232252 19 H 4.051714 2.706930 2.147303 3.468005 4.648667 6 7 8 9 10 6 C 0.000000 7 H 2.180377 0.000000 8 H 3.439070 2.491794 0.000000 9 H 2.134075 4.305057 5.004950 0.000000 10 H 1.087734 2.462148 4.306784 2.495416 0.000000 11 O 4.582068 5.802552 4.804013 3.972968 5.486317 12 S 5.007375 5.692785 4.220435 4.964481 5.982104 13 O 6.333917 6.817929 4.989719 6.312640 7.339098 14 C 3.689510 5.302367 4.636579 2.657000 4.587763 15 H 4.051073 5.925192 5.582172 2.459223 4.773581 16 H 4.614986 6.008675 4.923384 3.722152 5.571406 17 C 4.226413 4.588953 2.659982 4.643616 5.312297 18 H 4.934425 5.560482 3.707870 4.937618 6.016229 19 H 4.876735 4.771568 2.453306 5.594537 5.936175 11 12 13 14 15 11 O 0.000000 12 S 1.445853 0.000000 13 O 2.601135 1.424728 0.000000 14 C 2.114695 3.134309 4.204008 0.000000 15 H 2.534391 3.830097 4.913445 1.083392 0.000000 16 H 2.205395 3.000607 3.744930 1.083522 1.808406 17 C 2.929715 2.400000 2.983247 2.889873 3.959457 18 H 2.862946 2.538204 2.845785 2.700452 3.726555 19 H 3.753649 2.857768 3.082727 3.969772 5.034797 16 17 18 19 16 H 0.000000 17 C 2.681146 0.000000 18 H 2.100308 1.084148 0.000000 19 H 3.708039 1.082155 1.794074 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704581 -1.152542 -0.462680 2 6 0 -1.561281 -1.558425 0.135253 3 6 0 -0.588547 -0.601122 0.664811 4 6 0 -0.893725 0.823917 0.514108 5 6 0 -2.133866 1.191731 -0.166179 6 6 0 -3.000151 0.258380 -0.621969 7 1 0 -3.435705 -1.866724 -0.841674 8 1 0 -1.330420 -2.615539 0.261091 9 1 0 -2.334815 2.257409 -0.282137 10 1 0 -3.930755 0.529543 -1.115539 11 8 0 1.484586 1.194144 -0.539286 12 16 0 1.989785 -0.158894 -0.606781 13 8 0 3.248497 -0.686919 -0.198513 14 6 0 0.014680 1.780578 0.863358 15 1 0 -0.102628 2.820421 0.582815 16 1 0 0.850813 1.611536 1.531435 17 6 0 0.611672 -1.032039 1.153453 18 1 0 1.241205 -0.434246 1.802844 19 1 0 0.875882 -2.080768 1.191122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9753032 0.6888611 0.5913498 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 336.7934021228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_reactants_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396509532294E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.12D-01 Max=4.67D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.31D-02 Max=8.44D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.87D-02 Max=2.60D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.25D-03 Max=6.03D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.57D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.94D-04 Max=3.93D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.40D-05 Max=4.45D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.01D-05 Max=8.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.23D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.22D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.13D-07 Max=8.80D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.08D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.99 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 -- -1.17202 -1.10103 -1.08528 -1.01813 -0.99224 Alpha occ. eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74591 -0.71700 Alpha occ. eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 Alpha occ. eigenvalues -- -0.54099 -0.53105 -0.52011 -0.51167 -0.49632 Alpha occ. eigenvalues -- -0.48248 -0.45657 -0.44329 -0.43491 -0.42902 Alpha occ. eigenvalues -- -0.40164 -0.38209 -0.34442 -0.31412 Alpha virt. eigenvalues -- -0.03734 -0.01313 0.02247 0.03161 0.04010 Alpha virt. eigenvalues -- 0.08959 0.10224 0.13868 0.14047 0.15545 Alpha virt. eigenvalues -- 0.16567 0.18134 0.18772 0.19142 0.20439 Alpha virt. eigenvalues -- 0.20745 0.21112 0.21327 0.21375 0.22080 Alpha virt. eigenvalues -- 0.22158 0.22312 0.23453 0.28303 0.29237 Alpha virt. eigenvalues -- 0.29781 0.30387 0.33471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253321 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.807615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077555 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215425 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855922 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846179 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631598 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809810 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.623785 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.116967 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851587 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850623 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.527418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823746 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824461 Mulliken charges: 1 1 C -0.061443 2 C -0.253321 3 C 0.192385 4 C -0.123919 5 C -0.077555 6 C -0.215425 7 H 0.141591 8 H 0.159782 9 H 0.144078 10 H 0.153821 11 O -0.631598 12 S 1.190190 13 O -0.623785 14 C -0.116967 15 H 0.148413 16 H 0.149377 17 C -0.527418 18 H 0.176254 19 H 0.175539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080148 2 C -0.093539 3 C 0.192385 4 C -0.123919 5 C 0.066523 6 C -0.061603 11 O -0.631598 12 S 1.190190 13 O -0.623785 14 C 0.180823 17 C -0.175624 APT charges: 1 1 C 0.095302 2 C -0.388066 3 C 0.446510 4 C -0.392366 5 C 0.023385 6 C -0.416771 7 H 0.172907 8 H 0.182873 9 H 0.162059 10 H 0.199035 11 O -0.538024 12 S 1.383939 13 O -0.811399 14 C -0.012626 15 H 0.190867 16 H 0.134779 17 C -0.845299 18 H 0.183788 19 H 0.229109 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.268210 2 C -0.205193 3 C 0.446510 4 C -0.392366 5 C 0.185443 6 C -0.217736 11 O -0.538024 12 S 1.383939 13 O -0.811399 14 C 0.313020 17 C -0.432402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6228 Y= 0.5472 Z= -0.4661 Tot= 2.7195 N-N= 3.367934021228D+02 E-N=-6.021011272464D+02 KE=-3.430472075211D+01 Exact polarizability: 153.294 -11.249 118.149 21.118 -0.328 46.518 Approx polarizability: 121.493 -15.056 106.264 21.655 -1.727 37.303 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 --- -254.5760 -21.5768 -15.3179 -5.1589 0.0066 0.0329 Low frequencies --- 0.0946 61.9651 87.4686 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 64.2753993 39.0637531 45.1290428 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 -- -254.5760 61.9480 87.3610 Red. masses -- 6.8554 7.6004 6.0089 Frc consts -- 0.2618 0.0172 0.0270 IR Inten -- 24.4377 2.7448 0.7611 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.10 0.05 0.02 -0.23 -0.02 0.22 2 6 -0.02 -0.01 -0.02 -0.03 0.02 -0.15 -0.19 -0.04 0.11 3 6 -0.02 -0.01 0.06 -0.01 -0.02 -0.11 -0.06 -0.05 -0.09 4 6 -0.04 0.05 0.06 -0.01 -0.01 -0.02 -0.02 -0.05 -0.13 5 6 -0.06 0.00 0.00 -0.11 0.03 0.17 0.00 -0.03 -0.15 6 6 -0.01 0.00 -0.02 -0.16 0.07 0.21 -0.12 -0.01 0.04 7 1 0.01 -0.01 -0.05 -0.12 0.08 0.01 -0.35 0.00 0.41 8 1 0.00 -0.01 -0.03 0.01 0.01 -0.30 -0.25 -0.04 0.20 9 1 -0.07 0.00 0.00 -0.13 0.04 0.29 0.10 -0.03 -0.31 10 1 0.00 -0.03 -0.06 -0.23 0.10 0.37 -0.12 0.00 0.06 11 8 0.23 -0.03 -0.21 -0.05 -0.12 -0.25 0.19 0.10 0.17 12 16 0.13 0.03 -0.12 0.13 -0.06 0.00 0.14 0.09 0.01 13 8 0.03 -0.08 -0.03 0.14 0.22 0.33 0.10 -0.03 -0.03 14 6 -0.29 0.10 0.27 0.03 -0.03 -0.09 -0.04 -0.06 -0.05 15 1 -0.41 0.13 0.48 0.01 -0.02 -0.05 0.00 -0.05 -0.05 16 1 -0.01 0.05 -0.10 0.12 -0.05 -0.21 -0.11 -0.07 0.04 17 6 -0.19 -0.05 0.27 -0.03 -0.06 -0.12 -0.04 -0.07 -0.16 18 1 -0.01 0.05 -0.01 -0.03 -0.10 -0.07 -0.01 -0.09 -0.18 19 1 -0.17 -0.04 0.30 -0.04 -0.07 -0.16 -0.06 -0.08 -0.18 4 5 6 A A A Frequencies -- 99.6292 144.6083 207.8070 Red. masses -- 4.9873 13.2908 5.4195 Frc consts -- 0.0292 0.1638 0.1379 IR Inten -- 4.1489 7.1595 25.2296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.03 0.05 -0.09 -0.02 0.01 -0.06 2 6 -0.14 -0.02 0.16 -0.06 0.05 -0.02 -0.03 -0.05 -0.08 3 6 -0.03 -0.08 0.09 -0.09 0.05 0.05 -0.05 -0.10 0.06 4 6 0.05 -0.06 0.06 -0.10 0.04 0.02 0.08 -0.08 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.05 -0.02 0.03 6 6 0.14 0.06 -0.16 -0.07 0.04 -0.04 -0.03 0.02 0.09 7 1 -0.11 0.09 0.08 0.02 0.04 -0.17 0.00 0.04 -0.16 8 1 -0.28 -0.04 0.32 -0.05 0.05 -0.05 -0.02 -0.06 -0.20 9 1 0.29 0.02 -0.22 -0.13 0.04 0.07 0.07 -0.01 0.09 10 1 0.24 0.12 -0.32 -0.07 0.04 -0.05 -0.09 0.07 0.23 11 8 -0.16 -0.04 -0.11 -0.13 -0.23 0.12 0.05 0.14 -0.10 12 16 -0.02 0.02 -0.06 0.10 -0.15 0.19 -0.02 0.12 0.07 13 8 0.04 0.23 0.04 0.47 0.22 -0.50 -0.04 0.00 -0.09 14 6 0.07 -0.10 0.13 -0.08 0.04 -0.04 0.18 -0.11 -0.22 15 1 0.11 -0.08 0.18 -0.05 0.02 -0.13 0.24 -0.13 -0.34 16 1 0.05 -0.16 0.14 -0.10 0.07 0.00 0.13 -0.07 -0.14 17 6 -0.04 -0.14 0.03 -0.11 0.06 0.12 -0.17 -0.13 0.30 18 1 0.06 -0.17 -0.05 -0.17 0.09 0.15 -0.16 -0.10 0.23 19 1 -0.09 -0.15 0.01 -0.15 0.05 0.19 -0.19 -0.13 0.36 7 8 9 A A A Frequencies -- 233.4140 278.8890 293.0704 Red. masses -- 3.6280 9.5285 14.1310 Frc consts -- 0.1165 0.4367 0.7151 IR Inten -- 6.5816 44.2217 106.6925 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.15 0.03 0.00 -0.05 0.00 -0.03 -0.02 2 6 -0.12 0.00 0.17 0.02 0.00 -0.03 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.04 0.02 0.07 0.00 -0.02 -0.03 4 6 -0.08 -0.01 0.12 0.00 0.01 -0.07 0.03 0.00 0.01 5 6 -0.12 -0.01 0.19 -0.01 0.01 -0.02 -0.02 -0.03 0.06 6 6 0.04 -0.01 -0.12 -0.05 -0.01 0.07 0.03 -0.02 -0.04 7 1 0.14 -0.01 -0.32 0.10 -0.01 -0.17 -0.01 -0.02 -0.01 8 1 -0.22 0.00 0.37 0.07 0.01 -0.10 -0.09 -0.02 0.15 9 1 -0.24 -0.01 0.41 -0.03 0.00 -0.01 -0.07 -0.02 0.14 10 1 0.11 0.00 -0.25 -0.13 -0.02 0.21 0.06 -0.01 -0.10 11 8 0.05 0.03 0.00 0.10 -0.06 0.42 0.60 0.19 -0.12 12 16 0.07 0.03 -0.04 -0.02 -0.11 -0.32 -0.31 -0.20 0.12 13 8 0.01 -0.05 0.02 0.01 0.23 0.12 0.03 0.35 -0.04 14 6 0.04 -0.02 -0.14 0.08 -0.04 -0.10 -0.04 0.04 0.01 15 1 0.08 -0.05 -0.29 0.24 -0.06 -0.25 -0.15 0.05 0.10 16 1 0.06 0.04 -0.15 -0.06 -0.06 0.10 0.14 0.06 -0.21 17 6 0.01 0.00 -0.09 -0.11 0.05 0.22 0.04 -0.08 -0.14 18 1 0.06 -0.03 -0.11 -0.03 0.20 0.01 0.02 -0.19 -0.01 19 1 0.02 0.00 -0.18 -0.13 0.06 0.46 -0.02 -0.10 -0.21 10 11 12 A A A Frequencies -- 344.0344 417.5026 432.3381 Red. masses -- 2.6508 2.6257 2.5966 Frc consts -- 0.1849 0.2697 0.2860 IR Inten -- 7.7999 2.8263 8.3644 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.07 -0.09 -0.08 -0.07 -0.06 0.15 2 6 0.03 0.03 0.00 0.02 0.03 0.08 0.09 0.03 -0.13 3 6 0.06 0.01 0.03 -0.06 0.14 0.03 -0.04 0.08 0.00 4 6 0.06 0.02 0.02 0.01 0.14 -0.06 -0.08 0.08 0.14 5 6 0.04 -0.01 0.01 -0.03 0.01 -0.09 -0.06 0.00 0.04 6 6 0.03 0.01 0.02 -0.04 -0.09 0.10 0.06 -0.06 -0.11 7 1 0.03 0.00 0.01 0.22 -0.13 -0.27 -0.20 -0.08 0.45 8 1 0.03 0.02 -0.01 0.11 0.06 0.16 0.25 0.04 -0.28 9 1 0.04 -0.01 0.00 -0.11 -0.02 -0.17 -0.08 -0.02 -0.06 10 1 0.02 0.02 0.03 -0.16 -0.15 0.29 0.23 -0.09 -0.44 11 8 -0.04 -0.03 0.07 0.00 0.00 -0.02 0.02 0.01 0.00 12 16 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 13 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.10 0.21 -0.10 0.11 0.00 0.09 0.10 -0.01 -0.03 15 1 -0.31 0.15 -0.27 0.33 0.05 0.21 0.24 -0.02 -0.08 16 1 -0.04 0.47 -0.13 0.02 -0.25 0.15 0.11 -0.10 -0.05 17 6 -0.03 -0.25 -0.02 -0.10 -0.08 -0.07 -0.09 -0.03 0.01 18 1 0.14 -0.46 0.01 0.07 -0.29 -0.06 -0.07 -0.19 0.12 19 1 -0.22 -0.31 -0.20 -0.32 -0.14 -0.20 -0.15 -0.06 -0.17 13 14 15 A A A Frequencies -- 442.0867 485.6940 557.1155 Red. masses -- 2.7520 4.7752 6.8094 Frc consts -- 0.3169 0.6637 1.2452 IR Inten -- 8.0806 0.3165 1.2834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.12 0.16 0.07 -0.25 -0.04 -0.14 2 6 0.02 0.01 -0.06 0.13 0.15 0.06 -0.12 0.33 -0.06 3 6 -0.09 -0.03 0.22 0.18 0.02 0.09 0.15 0.05 0.06 4 6 -0.10 -0.04 0.18 -0.15 -0.07 -0.10 0.15 0.02 0.07 5 6 0.08 -0.01 -0.14 -0.18 0.06 -0.07 0.03 -0.36 0.02 6 6 -0.07 0.02 0.09 -0.17 0.08 -0.11 -0.24 -0.09 -0.12 7 1 0.11 0.02 -0.24 0.19 0.03 0.16 -0.10 -0.23 -0.04 8 1 0.15 0.00 -0.38 0.03 0.12 0.03 -0.13 0.31 -0.01 9 1 0.31 -0.01 -0.50 -0.11 0.08 0.02 0.02 -0.33 0.05 10 1 -0.09 0.04 0.14 -0.18 -0.08 -0.14 -0.18 0.17 -0.08 11 8 0.04 0.01 -0.04 0.01 0.01 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.04 -0.02 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.08 15 1 0.04 -0.08 -0.31 0.12 -0.16 0.06 0.08 0.08 0.11 16 1 -0.09 0.10 0.07 -0.15 -0.41 0.01 0.13 0.10 0.08 17 6 0.06 0.03 -0.06 0.14 -0.15 0.09 0.14 0.00 0.09 18 1 0.04 0.00 -0.01 0.28 -0.36 0.13 0.14 0.00 0.10 19 1 0.17 0.05 -0.25 -0.05 -0.21 -0.04 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 694.4446 707.4177 735.0671 Red. masses -- 1.1371 2.1388 1.1977 Frc consts -- 0.3231 0.6306 0.3813 IR Inten -- 18.3731 0.5174 5.5783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.00 0.06 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 3 6 0.01 0.00 -0.02 -0.09 -0.01 0.20 0.04 0.01 -0.07 4 6 -0.02 0.00 0.05 0.09 -0.01 -0.17 -0.04 0.01 0.07 5 6 -0.01 0.00 -0.01 -0.02 0.00 0.04 -0.01 0.00 0.01 6 6 -0.02 0.00 0.02 0.02 0.00 -0.04 -0.01 0.00 0.01 7 1 0.09 -0.01 -0.15 0.02 0.01 -0.07 0.05 -0.01 -0.08 8 1 0.03 0.00 -0.05 0.27 -0.01 -0.56 0.01 0.01 -0.01 9 1 0.13 0.00 -0.28 -0.12 0.00 0.25 0.07 0.00 -0.14 10 1 0.05 -0.01 -0.12 0.10 0.01 -0.19 0.04 0.00 -0.08 11 8 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 12 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 -0.06 -0.01 0.02 0.01 0.00 0.00 0.01 15 1 -0.32 0.09 0.50 -0.07 0.06 0.20 0.15 -0.05 -0.26 16 1 0.40 -0.09 -0.53 -0.01 -0.04 0.01 -0.12 0.04 0.17 17 6 0.00 0.00 -0.01 0.02 0.01 -0.06 0.00 -0.03 -0.03 18 1 0.06 0.03 -0.09 0.30 0.08 -0.40 0.28 0.15 -0.45 19 1 -0.07 -0.01 0.14 -0.14 -0.03 0.23 -0.31 -0.08 0.63 19 20 21 A A A Frequencies -- 813.0334 821.2941 854.2942 Red. masses -- 1.2776 5.4245 2.9987 Frc consts -- 0.4976 2.1558 1.2894 IR Inten -- 59.2655 4.5884 7.2341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.13 0.04 0.04 0.03 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.16 0.04 3 6 0.04 0.00 -0.05 0.09 0.04 0.07 -0.07 0.12 -0.05 4 6 0.02 0.00 -0.05 -0.11 -0.03 -0.04 0.00 -0.15 -0.03 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.12 -0.12 0.07 6 6 -0.01 -0.01 0.06 0.29 -0.09 0.14 0.05 -0.01 0.03 7 1 0.22 -0.01 -0.48 -0.32 -0.12 -0.01 0.16 -0.06 0.01 8 1 0.11 0.01 -0.22 0.01 0.22 0.09 0.18 0.18 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.22 -0.09 0.13 10 1 0.30 0.00 -0.53 0.21 0.03 0.30 0.11 0.13 -0.01 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.07 -0.01 12 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 14 6 -0.01 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.14 -0.01 15 1 0.10 0.00 -0.08 -0.07 -0.06 0.07 -0.47 -0.18 -0.06 16 1 -0.14 -0.02 0.16 -0.10 -0.25 -0.11 -0.11 0.13 0.07 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.13 0.10 -0.05 18 1 -0.14 -0.05 0.21 0.32 -0.18 0.03 -0.08 -0.16 0.12 19 1 0.12 0.01 -0.13 -0.03 -0.06 0.04 -0.53 -0.01 -0.07 22 23 24 A A A Frequencies -- 897.2591 912.9707 945.1960 Red. masses -- 1.5144 5.5424 1.5677 Frc consts -- 0.7183 2.7218 0.8252 IR Inten -- 1.5560 104.7617 7.1334 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.02 -0.01 -0.04 0.04 0.02 -0.01 2 6 0.05 -0.01 -0.10 -0.03 -0.11 -0.02 0.02 0.10 0.02 3 6 -0.04 0.00 0.08 -0.01 -0.02 0.04 -0.03 -0.02 0.01 4 6 0.03 -0.01 -0.06 -0.02 0.03 0.01 -0.01 0.00 -0.01 5 6 -0.03 -0.01 0.08 -0.06 0.06 -0.01 0.02 -0.03 0.04 6 6 -0.04 0.00 0.07 -0.02 0.00 -0.02 0.04 -0.02 0.01 7 1 -0.18 0.02 0.32 -0.16 0.06 0.09 0.02 -0.06 0.18 8 1 -0.30 -0.01 0.54 -0.10 -0.12 -0.03 0.08 0.10 -0.02 9 1 0.25 -0.01 -0.41 -0.05 0.04 -0.14 0.09 -0.03 -0.11 10 1 0.19 0.03 -0.35 -0.08 -0.06 0.05 0.00 0.02 0.10 11 8 0.00 -0.01 0.00 -0.13 0.36 -0.02 -0.01 0.03 0.00 12 16 0.00 0.00 0.00 -0.03 -0.11 -0.06 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.25 -0.13 0.07 0.02 -0.01 0.01 14 6 -0.01 0.01 0.00 0.06 0.07 0.01 -0.05 0.04 -0.05 15 1 0.04 0.02 0.04 -0.19 0.14 0.32 0.21 0.11 0.19 16 1 -0.06 -0.06 0.04 -0.11 0.14 0.24 -0.16 -0.35 0.02 17 6 0.00 0.02 -0.01 0.09 -0.02 0.03 -0.05 -0.12 -0.06 18 1 0.15 -0.03 -0.11 -0.05 -0.25 0.37 -0.47 0.42 -0.07 19 1 -0.07 0.00 -0.05 -0.22 -0.10 0.32 0.42 0.05 0.22 25 26 27 A A A Frequencies -- 954.5829 962.1343 985.4025 Red. masses -- 1.5472 1.5098 1.6804 Frc consts -- 0.8306 0.8234 0.9613 IR Inten -- 2.9350 1.8337 3.2191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.03 0.07 -0.03 0.04 -0.01 -0.08 -0.05 -0.01 0.09 3 6 -0.02 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.03 -0.01 0.00 0.02 5 6 -0.04 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.04 -0.03 0.00 0.07 -0.06 0.00 0.12 7 1 0.09 -0.11 0.00 0.16 0.03 -0.34 -0.31 0.02 0.56 8 1 -0.03 0.08 0.20 -0.21 -0.01 0.34 0.19 -0.01 -0.37 9 1 -0.20 0.06 0.12 -0.25 -0.03 0.55 -0.14 0.00 0.28 10 1 0.08 -0.16 -0.25 0.19 0.06 -0.31 0.24 0.02 -0.43 11 8 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 14 6 0.07 -0.07 0.07 -0.04 0.03 -0.04 -0.01 0.00 -0.01 15 1 -0.37 -0.16 -0.24 0.17 0.09 0.15 0.03 0.01 0.01 16 1 0.21 0.50 -0.02 -0.06 -0.27 -0.06 0.00 -0.04 -0.02 17 6 -0.02 -0.07 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.23 0.25 -0.08 0.04 0.01 -0.05 -0.01 -0.05 0.07 19 1 0.27 0.03 0.13 -0.02 0.00 0.01 -0.05 -0.01 0.02 28 29 30 A A A Frequencies -- 1041.7516 1056.1683 1104.6007 Red. masses -- 1.3567 1.2781 1.8110 Frc consts -- 0.8675 0.8400 1.3019 IR Inten -- 133.1835 14.2479 3.9378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.17 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.06 -0.02 3 6 -0.02 0.00 0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.01 0.02 -0.03 0.00 0.01 0.00 -0.08 0.29 -0.04 8 1 -0.06 -0.02 0.06 -0.01 0.00 -0.01 -0.53 -0.08 -0.28 9 1 -0.03 0.00 0.00 0.03 -0.01 -0.02 -0.48 -0.18 -0.27 10 1 -0.01 -0.02 0.00 0.01 0.04 0.01 0.04 -0.34 0.02 11 8 0.03 -0.05 -0.01 -0.02 0.03 0.01 0.00 0.00 0.00 12 16 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 -0.06 0.03 -0.02 0.03 -0.02 0.01 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.08 0.01 0.10 0.01 -0.01 0.01 15 1 -0.04 0.03 0.08 0.39 -0.10 -0.49 -0.06 -0.02 -0.02 16 1 -0.05 0.01 0.07 0.43 -0.15 -0.58 0.02 0.05 0.01 17 6 0.08 0.01 -0.09 0.01 0.01 -0.02 0.00 0.02 0.01 18 1 -0.43 -0.18 0.58 -0.08 -0.04 0.12 0.05 -0.03 -0.01 19 1 -0.32 -0.07 0.54 -0.08 -0.01 0.09 -0.05 0.00 -0.04 31 32 33 A A A Frequencies -- 1166.3683 1192.2227 1194.5734 Red. masses -- 1.3623 11.7616 1.0804 Frc consts -- 1.0919 9.8499 0.9084 IR Inten -- 10.9218 251.9274 1.6267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 0.00 0.02 0.00 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.01 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.45 -0.18 -0.12 0.14 -0.06 0.36 -0.48 0.19 8 1 0.28 0.02 0.15 0.06 0.02 0.02 -0.25 -0.08 -0.13 9 1 -0.28 -0.13 -0.15 0.23 0.07 0.13 -0.26 -0.05 -0.14 10 1 0.13 0.54 0.06 -0.09 -0.38 -0.04 0.14 0.62 0.07 11 8 0.00 0.01 0.00 -0.11 0.32 0.01 0.00 0.01 0.00 12 16 0.01 -0.01 0.00 0.29 -0.26 0.06 0.01 -0.01 0.00 13 8 -0.01 0.00 0.00 -0.46 0.19 -0.14 -0.02 0.01 -0.01 14 6 0.00 -0.05 0.01 -0.03 0.04 0.05 0.01 0.00 0.01 15 1 -0.17 -0.08 -0.08 0.11 0.01 -0.10 -0.03 -0.01 -0.01 16 1 0.01 0.06 0.00 0.14 -0.08 -0.18 0.01 0.04 0.00 17 6 0.01 -0.05 0.00 -0.01 -0.01 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.06 0.13 -0.17 0.03 -0.03 0.00 19 1 0.19 0.01 0.08 0.00 -0.01 -0.20 -0.02 -0.01 -0.02 34 35 36 A A A Frequencies -- 1270.7440 1304.4168 1323.4764 Red. masses -- 1.3321 1.1510 1.2032 Frc consts -- 1.2674 1.1539 1.2418 IR Inten -- 1.1393 25.4769 22.7423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 0.00 0.03 0.02 0.02 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.04 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.02 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.06 0.01 7 1 0.04 -0.03 0.02 -0.15 0.17 -0.08 -0.07 0.13 -0.04 8 1 0.59 0.19 0.31 -0.08 -0.02 -0.04 0.07 0.05 0.04 9 1 -0.57 -0.11 -0.30 -0.08 0.01 -0.04 0.21 0.05 0.12 10 1 -0.03 -0.06 -0.01 0.03 0.18 0.02 0.07 0.23 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.01 15 1 0.11 0.04 0.04 0.16 0.04 0.10 0.51 0.13 0.32 16 1 -0.01 -0.08 -0.01 0.02 0.11 0.01 0.10 0.60 0.00 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 -0.01 18 1 0.09 -0.12 0.02 -0.32 0.50 -0.11 0.12 -0.20 0.03 19 1 -0.07 0.00 -0.02 -0.56 -0.17 -0.35 0.13 0.05 0.09 37 38 39 A A A Frequencies -- 1357.8230 1382.3422 1442.1148 Red. masses -- 1.8234 1.9161 6.5297 Frc consts -- 1.9807 2.1572 8.0009 IR Inten -- 7.0056 8.9852 18.3504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 -0.01 0.19 -0.01 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.16 -0.16 -0.09 3 6 0.04 0.08 0.03 -0.03 -0.09 -0.01 0.11 0.36 0.06 4 6 -0.08 0.05 -0.05 -0.06 0.07 -0.03 0.24 -0.29 0.13 5 6 0.09 -0.05 0.05 -0.06 -0.02 -0.03 -0.21 0.07 -0.11 6 6 0.03 0.06 0.01 0.04 -0.13 0.02 0.06 -0.18 0.03 7 1 0.27 -0.35 0.14 0.14 -0.09 0.08 0.28 -0.25 0.15 8 1 0.22 0.02 0.11 0.45 0.14 0.23 0.05 -0.03 0.03 9 1 -0.13 -0.09 -0.07 0.48 0.10 0.25 0.00 0.06 0.01 10 1 -0.07 -0.41 -0.04 0.09 0.16 0.05 0.14 0.38 0.08 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 -0.01 0.06 0.04 0.03 -0.05 0.01 -0.02 15 1 0.28 0.04 0.20 -0.28 -0.04 -0.17 0.23 0.03 0.10 16 1 0.06 0.46 -0.02 0.00 -0.20 0.02 -0.02 -0.12 -0.02 17 6 0.05 -0.04 0.02 0.07 -0.01 0.04 -0.05 -0.02 -0.03 18 1 -0.14 0.24 -0.03 -0.04 0.16 -0.03 -0.06 0.05 -0.01 19 1 -0.13 -0.08 -0.10 -0.24 -0.10 -0.15 0.23 0.10 0.10 40 41 42 A A A Frequencies -- 1601.7047 1671.0897 1674.6059 Red. masses -- 8.9620 9.6627 9.8098 Frc consts -- 13.5462 15.8983 16.2083 IR Inten -- 123.9975 62.4221 28.1514 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.05 0.06 0.05 -0.07 0.02 0.34 -0.22 0.18 2 6 -0.18 0.02 -0.09 -0.11 0.01 -0.06 -0.30 0.12 -0.16 3 6 0.32 -0.22 0.14 0.36 -0.08 0.16 -0.33 0.10 -0.14 4 6 0.27 0.38 0.11 -0.35 -0.29 -0.15 0.04 -0.03 0.02 5 6 -0.16 -0.10 -0.08 -0.12 -0.15 -0.07 -0.22 -0.22 -0.12 6 6 0.07 0.10 0.04 0.15 0.22 0.08 0.16 0.31 0.08 7 1 0.09 -0.02 0.04 0.09 -0.09 0.05 0.17 0.06 0.09 8 1 0.17 0.10 0.08 0.07 0.06 0.03 -0.11 0.14 -0.05 9 1 0.18 0.00 0.08 -0.06 -0.12 -0.02 0.01 -0.15 0.01 10 1 0.07 0.09 0.03 0.10 -0.05 0.06 0.15 0.12 0.08 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.17 -0.26 -0.12 0.26 0.27 0.12 0.01 0.01 0.01 15 1 -0.04 -0.19 0.03 -0.07 0.18 -0.07 0.03 0.01 0.01 16 1 -0.22 0.05 0.02 0.20 -0.06 0.09 0.02 0.00 0.00 17 6 -0.22 0.13 -0.14 -0.26 0.10 -0.12 0.27 -0.09 0.13 18 1 -0.13 -0.16 0.09 -0.12 -0.11 -0.04 0.13 0.12 0.06 19 1 -0.11 0.12 0.04 0.00 0.15 0.03 0.01 -0.15 -0.03 43 44 45 A A A Frequencies -- 1740.1965 2709.5687 2711.8681 Red. masses -- 9.6156 1.0960 1.0942 Frc consts -- 17.1563 4.7407 4.7411 IR Inten -- 42.1596 36.5534 59.5977 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.13 0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.29 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.19 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 -0.11 0.15 -0.05 0.01 -0.06 0.00 0.00 0.00 0.00 10 1 -0.09 0.25 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.03 0.01 0.05 -0.05 0.05 0.00 -0.01 0.00 15 1 -0.01 0.02 -0.01 -0.03 0.60 -0.14 0.00 0.06 -0.01 16 1 0.01 0.01 -0.01 -0.60 0.08 -0.48 -0.06 0.00 -0.05 17 6 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.03 0.08 0.04 18 1 -0.02 0.01 0.01 0.05 0.04 0.05 -0.50 -0.41 -0.50 19 1 0.00 0.02 0.00 -0.02 0.05 0.00 0.17 -0.53 0.04 46 47 48 A A A Frequencies -- 2743.9220 2746.9524 2756.2927 Red. masses -- 1.0703 1.0697 1.0725 Frc consts -- 4.7481 4.7558 4.8005 IR Inten -- 67.5306 49.0983 81.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.03 0.00 -0.01 0.03 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.33 -0.32 -0.17 0.44 0.43 0.23 0.26 0.25 0.14 8 1 -0.08 0.35 -0.04 0.08 -0.38 0.04 -0.17 0.74 -0.09 9 1 -0.12 0.67 -0.07 -0.11 0.62 -0.07 -0.02 0.12 -0.01 10 1 0.32 -0.09 0.17 0.07 -0.02 0.04 -0.40 0.11 -0.21 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 -0.02 0.01 0.01 -0.05 0.01 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.03 -0.03 0.01 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.02 -0.02 0.06 0.05 0.06 19 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.02 -0.08 0.00 49 50 51 A A A Frequencies -- 2763.5568 2766.2236 2777.2437 Red. masses -- 1.0659 1.0659 1.0548 Frc consts -- 4.7965 4.8054 4.7934 IR Inten -- 240.0180 188.1216 108.2776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.01 0.00 0.00 7 1 -0.21 -0.20 -0.11 0.16 0.15 0.08 -0.08 -0.07 -0.04 8 1 0.06 -0.25 0.03 -0.04 0.17 -0.02 0.03 -0.15 0.02 9 1 -0.03 0.17 -0.02 0.05 -0.25 0.03 -0.01 0.07 -0.01 10 1 -0.44 0.13 -0.23 0.50 -0.14 0.27 -0.10 0.03 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.04 0.01 0.02 0.03 0.01 -0.01 -0.01 0.00 15 1 0.06 -0.54 0.15 0.05 -0.47 0.13 -0.02 0.20 -0.05 16 1 -0.35 0.08 -0.29 -0.30 0.07 -0.24 0.12 -0.03 0.10 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 0.01 0.01 0.01 0.11 0.11 0.11 0.30 0.30 0.31 19 1 0.01 -0.04 0.00 0.07 -0.26 0.01 0.20 -0.74 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 913.652732619.891213051.90138 X 0.99980 0.00246 0.01977 Y -0.00255 0.99999 0.00443 Z -0.01976 -0.00448 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09480 0.03306 0.02838 Rotational constants (GHZ): 1.97530 0.68886 0.59135 1 imaginary frequencies ignored. Zero-point vibrational energy 346130.0 (Joules/Mol) 82.72706 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.13 125.69 143.34 208.06 298.99 (Kelvin) 335.83 401.26 421.66 494.99 600.69 622.04 636.06 698.80 801.56 999.15 1017.81 1057.60 1169.77 1181.66 1229.14 1290.95 1313.56 1359.92 1373.43 1384.29 1417.77 1498.85 1519.59 1589.27 1678.14 1715.34 1718.72 1828.31 1876.76 1904.19 1953.60 1988.88 2074.88 2304.49 2404.32 2409.38 2503.75 3898.46 3901.77 3947.89 3952.25 3965.69 3976.14 3979.97 3995.83 Zero-point correction= 0.131834 (Hartree/Particle) Thermal correction to Energy= 0.142207 Thermal correction to Enthalpy= 0.143151 Thermal correction to Gibbs Free Energy= 0.095399 Sum of electronic and zero-point Energies= 0.127869 Sum of electronic and thermal Energies= 0.138242 Sum of electronic and thermal Enthalpies= 0.139186 Sum of electronic and thermal Free Energies= 0.091434 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.236 38.390 100.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.369 Vibrational 87.459 32.428 28.870 Vibration 1 0.597 1.972 4.394 Vibration 2 0.601 1.958 3.718 Vibration 3 0.604 1.949 3.462 Vibration 4 0.616 1.908 2.742 Vibration 5 0.641 1.829 2.063 Vibration 6 0.654 1.790 1.853 Vibration 7 0.679 1.713 1.540 Vibration 8 0.688 1.687 1.456 Vibration 9 0.723 1.587 1.193 Vibration 10 0.781 1.432 0.900 Vibration 11 0.793 1.400 0.851 Vibration 12 0.802 1.378 0.820 Vibration 13 0.842 1.282 0.695 Vibration 14 0.913 1.124 0.530 Q Log10(Q) Ln(Q) Total Bot 0.131746D-43 -43.880264 -101.038042 Total V=0 0.574144D+17 16.759021 38.589071 Vib (Bot) 0.159059D-57 -57.798442 -133.085831 Vib (Bot) 1 0.333272D+01 0.522798 1.203788 Vib (Bot) 2 0.235458D+01 0.371913 0.856361 Vib (Bot) 3 0.206006D+01 0.313880 0.722736 Vib (Bot) 4 0.140434D+01 0.147472 0.339567 Vib (Bot) 5 0.956609D+00 -0.019266 -0.044361 Vib (Bot) 6 0.842548D+00 -0.074406 -0.171325 Vib (Bot) 7 0.689788D+00 -0.161284 -0.371371 Vib (Bot) 8 0.651420D+00 -0.186139 -0.428601 Vib (Bot) 9 0.538346D+00 -0.268938 -0.619253 Vib (Bot) 10 0.421372D+00 -0.375334 -0.864239 Vib (Bot) 11 0.402279D+00 -0.395473 -0.910610 Vib (Bot) 12 0.390384D+00 -0.408508 -0.940624 Vib (Bot) 13 0.342660D+00 -0.465137 -1.071017 Vib (Bot) 14 0.279760D+00 -0.553214 -1.273822 Vib (V=0) 0.693175D+03 2.840843 6.541282 Vib (V=0) 1 0.387002D+01 0.587713 1.353258 Vib (V=0) 2 0.290708D+01 0.463457 1.067149 Vib (V=0) 3 0.261987D+01 0.418280 0.963125 Vib (V=0) 4 0.199069D+01 0.299005 0.688484 Vib (V=0) 5 0.157940D+01 0.198492 0.457044 Vib (V=0) 6 0.147974D+01 0.170185 0.391865 Vib (V=0) 7 0.135194D+01 0.130959 0.301543 Vib (V=0) 8 0.132119D+01 0.120964 0.278531 Vib (V=0) 9 0.123472D+01 0.091569 0.210846 Vib (V=0) 10 0.115388D+01 0.062159 0.143127 Vib (V=0) 11 0.114174D+01 0.057567 0.132552 Vib (V=0) 12 0.113435D+01 0.054747 0.126060 Vib (V=0) 13 0.110615D+01 0.043813 0.100884 Vib (V=0) 14 0.107294D+01 0.030577 0.070407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.967529D+06 5.985664 13.782500 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004442 -0.000022151 0.000001888 2 6 0.000005484 0.000014282 0.000000979 3 6 0.000040102 -0.000039589 0.000018073 4 6 -0.000001649 0.000033582 -0.000004149 5 6 0.000005513 -0.000023682 0.000001454 6 6 -0.000002180 0.000023708 -0.000002859 7 1 0.000000366 0.000005430 -0.000006029 8 1 0.000002028 -0.000001476 0.000006852 9 1 0.000000275 0.000005224 0.000007340 10 1 -0.000001341 -0.000005667 0.000001375 11 8 0.002152286 -0.000923448 -0.002947771 12 16 0.000866858 0.000680760 -0.001354101 13 8 0.000000759 0.000002949 0.000005348 14 6 -0.002168585 0.000928207 0.002934966 15 1 0.000007965 -0.000000599 0.000002721 16 1 0.000006444 0.000002636 0.000003813 17 6 -0.000933335 -0.000682060 0.001315702 18 1 0.000006825 -0.000005911 0.000006880 19 1 0.000007742 0.000007804 0.000007518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947771 RMS 0.000777715 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003734306 RMS 0.000444971 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 --- 0.00482 0.00643 0.00842 0.01073 0.01710 Eigenvalues --- 0.01852 0.02101 0.02278 0.02322 0.02659 Eigenvalues --- 0.02967 0.03066 0.03494 0.03931 0.04641 Eigenvalues --- 0.06307 0.06836 0.08045 0.08750 0.10331 Eigenvalues --- 0.10692 0.10941 0.11085 0.11194 0.11204 Eigenvalues --- 0.13804 0.14766 0.14937 0.16449 0.19114 Eigenvalues --- 0.23930 0.26221 0.26279 0.26476 0.26784 Eigenvalues --- 0.27496 0.27667 0.27845 0.28033 0.36675 Eigenvalues --- 0.39998 0.41046 0.44822 0.46652 0.52351 Eigenvalues --- 0.64559 0.68440 0.69248 0.725101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034208 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55595 0.00000 0.00000 -0.00001 -0.00001 2.55594 R2 2.74071 0.00002 0.00000 0.00005 0.00005 2.74076 R3 2.05992 0.00000 0.00000 -0.00001 -0.00001 2.05991 R4 2.76641 -0.00002 0.00000 -0.00002 -0.00002 2.76640 R5 2.05852 0.00000 0.00000 0.00001 0.00001 2.05853 R6 2.76868 -0.00001 0.00000 0.00005 0.00005 2.76873 R7 2.58069 -0.00005 0.00000 -0.00011 -0.00011 2.58059 R8 2.76186 -0.00001 0.00000 -0.00004 -0.00004 2.76183 R9 2.57889 -0.00003 0.00000 -0.00003 -0.00003 2.57885 R10 2.55591 0.00000 0.00000 -0.00001 -0.00001 2.55590 R11 2.06101 0.00001 0.00000 0.00003 0.00003 2.06104 R12 2.05552 0.00000 0.00000 -0.00001 -0.00001 2.05551 R13 2.73227 0.00002 0.00000 0.00007 0.00007 2.73234 R14 3.99620 0.00373 0.00000 0.00000 0.00000 3.99620 R15 2.69235 0.00000 0.00000 0.00003 0.00003 2.69238 R16 4.53534 0.00180 0.00000 0.00000 0.00000 4.53534 R17 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R18 2.04756 0.00001 0.00000 0.00003 0.00003 2.04759 R19 2.04874 0.00001 0.00000 0.00004 0.00004 2.04879 R20 2.04498 -0.00001 0.00000 -0.00002 -0.00002 2.04496 A1 2.10919 0.00000 0.00000 -0.00002 -0.00002 2.10917 A2 2.12239 0.00001 0.00000 0.00006 0.00006 2.12245 A3 2.05161 0.00000 0.00000 -0.00005 -0.00005 2.05156 A4 2.12392 0.00000 0.00000 0.00003 0.00003 2.12396 A5 2.11932 0.00001 0.00000 0.00002 0.00002 2.11933 A6 2.03979 0.00000 0.00000 -0.00005 -0.00005 2.03974 A7 2.04927 0.00001 0.00000 -0.00001 -0.00001 2.04926 A8 2.10258 0.00002 0.00000 -0.00001 -0.00001 2.10257 A9 2.12560 -0.00002 0.00000 0.00001 0.00001 2.12561 A10 2.05941 0.00001 0.00000 -0.00002 -0.00002 2.05939 A11 2.11397 -0.00006 0.00000 -0.00006 -0.00006 2.11391 A12 2.10311 0.00005 0.00000 0.00008 0.00008 2.10319 A13 2.12547 0.00000 0.00000 0.00005 0.00005 2.12552 A14 2.03951 0.00000 0.00000 -0.00005 -0.00005 2.03945 A15 2.11817 0.00001 0.00000 0.00001 0.00001 2.11817 A16 2.09878 0.00000 0.00000 -0.00002 -0.00002 2.09875 A17 2.05637 0.00000 0.00000 -0.00005 -0.00005 2.05632 A18 2.12804 0.00001 0.00000 0.00007 0.00007 2.12811 A19 2.13335 -0.00014 0.00000 -0.00020 -0.00020 2.13315 A20 2.26809 -0.00001 0.00000 -0.00024 -0.00024 2.26784 A21 1.66950 -0.00009 0.00000 0.00011 0.00011 1.66960 A22 2.13470 0.00002 0.00000 0.00008 0.00008 2.13478 A23 2.16772 -0.00001 0.00000 0.00003 0.00003 2.16775 A24 1.74130 0.00007 0.00000 -0.00009 -0.00009 1.74120 A25 1.39927 0.00000 0.00000 -0.00001 -0.00001 1.39926 A26 1.97464 -0.00001 0.00000 -0.00012 -0.00012 1.97453 A27 2.15396 0.00000 0.00000 0.00006 0.00006 2.15402 A28 2.13273 0.00001 0.00000 0.00012 0.00012 2.13286 A29 1.95168 -0.00001 0.00000 -0.00021 -0.00021 1.95147 D1 0.01817 0.00000 0.00000 -0.00035 -0.00035 0.01782 D2 3.14008 0.00001 0.00000 -0.00036 -0.00036 3.13973 D3 -3.12355 0.00000 0.00000 -0.00032 -0.00032 -3.12388 D4 -0.00164 0.00000 0.00000 -0.00033 -0.00033 -0.00197 D5 -0.00547 0.00000 0.00000 0.00024 0.00024 -0.00523 D6 3.13506 0.00000 0.00000 0.00038 0.00038 3.13544 D7 3.13625 0.00000 0.00000 0.00021 0.00021 3.13646 D8 -0.00641 0.00000 0.00000 0.00035 0.00035 -0.00606 D9 -0.00826 0.00000 0.00000 0.00003 0.00003 -0.00823 D10 -3.03703 0.00002 0.00000 0.00019 0.00019 -3.03683 D11 -3.13103 0.00000 0.00000 0.00004 0.00004 -3.13099 D12 0.12339 0.00002 0.00000 0.00020 0.00020 0.12359 D13 -0.01323 -0.00001 0.00000 0.00038 0.00038 -0.01285 D14 -3.03132 0.00000 0.00000 0.00037 0.00037 -3.03095 D15 3.01395 -0.00002 0.00000 0.00021 0.00021 3.01417 D16 -0.00414 -0.00002 0.00000 0.00021 0.00021 -0.00393 D17 -2.82573 -0.00001 0.00000 -0.00003 -0.00003 -2.82576 D18 -0.02742 -0.00001 0.00000 -0.00020 -0.00020 -0.02762 D19 0.43371 0.00001 0.00000 0.00014 0.00014 0.43385 D20 -3.05116 0.00001 0.00000 -0.00003 -0.00003 -3.05119 D21 0.02613 0.00001 0.00000 -0.00050 -0.00050 0.02563 D22 -3.12511 0.00000 0.00000 -0.00056 -0.00056 -3.12567 D23 3.04503 -0.00001 0.00000 -0.00051 -0.00051 3.04452 D24 -0.10621 -0.00001 0.00000 -0.00057 -0.00057 -0.10678 D25 1.08573 -0.00007 0.00000 -0.00002 -0.00002 1.08571 D26 2.92406 -0.00004 0.00000 -0.00004 -0.00004 2.92403 D27 -0.34452 -0.00001 0.00000 -0.00008 -0.00008 -0.34460 D28 -1.92929 -0.00006 0.00000 -0.00002 -0.00002 -1.92931 D29 -0.09096 -0.00003 0.00000 -0.00004 -0.00004 -0.09099 D30 2.92364 0.00000 0.00000 -0.00008 -0.00008 2.92356 D31 -0.01713 0.00000 0.00000 0.00020 0.00020 -0.01693 D32 3.12557 0.00000 0.00000 0.00005 0.00005 3.12562 D33 3.13454 0.00000 0.00000 0.00026 0.00026 3.13480 D34 -0.00594 0.00000 0.00000 0.00012 0.00012 -0.00583 D35 -1.85901 0.00001 0.00000 0.00067 0.00067 -1.85834 D36 -0.95251 0.00000 0.00000 -0.00039 -0.00039 -0.95290 D37 -3.12017 -0.00001 0.00000 -0.00048 -0.00048 -3.12065 D38 1.20798 0.00001 0.00000 -0.00037 -0.00037 1.20761 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001473 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-2.669661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3526 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4503 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4639 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4651 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3656 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.4615 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3647 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3525 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4459 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1147 -DE/DX = 0.0037 ! ! R15 R(12,13) 1.4247 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4 -DE/DX = 0.0018 ! ! R17 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0835 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0841 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8475 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6039 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.5486 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6919 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4279 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.8712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4146 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.469 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.7879 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9956 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.1216 -DE/DX = -0.0001 ! ! A12 A(5,4,14) 120.4992 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.7805 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.8551 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3621 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.251 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8211 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.9278 -DE/DX = 0.0 ! ! A19 A(12,11,14) 122.232 -DE/DX = -0.0001 ! ! A20 A(11,12,13) 129.9518 -DE/DX = 0.0 ! ! A21 A(4,14,11) 95.6551 -DE/DX = -0.0001 ! ! A22 A(4,14,15) 122.3091 -DE/DX = 0.0 ! ! A23 A(4,14,16) 124.201 -DE/DX = 0.0 ! ! A24 A(11,14,15) 99.7689 -DE/DX = 0.0001 ! ! A25 A(11,14,16) 80.1723 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.1387 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.4129 -DE/DX = 0.0 ! ! A28 A(3,17,19) 122.1966 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.823 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.0411 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9135 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.9664 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.094 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.3134 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6257 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.6938 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3671 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4733 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -174.0088 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.3946 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.0698 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7578 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.682 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.6869 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2374 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -161.9025 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.5711 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 24.8499 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.8187 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.497 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.0558 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.4671 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.0856 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 62.2077 -DE/DX = -0.0001 ! ! D26 D(3,4,14,15) 167.5365 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -19.7396 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.5403 -DE/DX = -0.0001 ! ! D29 D(5,4,14,15) -5.2115 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 167.5124 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.9816 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.0819 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.5959 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3406 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -106.5135 -DE/DX = 0.0 ! ! D36 D(12,11,14,4) -54.575 -DE/DX = 0.0 ! ! D37 D(12,11,14,15) -178.7728 -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 Tue Mar 14 16:15:38 2017.