Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8480. 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 18-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\die ls alder\endo\ex3 DA endo product pm6 opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- ex3 DA endo product pm6 opt --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02167 -0.2322 0. C 0.20994 -0.5527 0.57161 C 1.26023 0.37979 0.55878 C 1.06746 1.63932 -0.04004 C -0.17295 1.94792 -0.61907 C -1.21457 1.01961 -0.59574 H -1.83234 -0.95939 0.01203 H 0.35952 -1.53164 1.02324 C 2.15315 2.67518 -0.06337 H -0.32488 2.91643 -1.0945 H -2.17392 1.26611 -1.04681 O 3.49678 2.17493 -0.10877 S 3.88119 0.54855 -0.05756 O 3.6037 -0.14135 -1.31251 H 2.12544 3.29823 0.85643 H 2.08246 3.33324 -0.95529 C 2.5846 0.0372 1.13762 H 2.75772 0.56913 2.09173 H 2.68586 -1.03961 1.35894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,17) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,9) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,10) 1.0895 estimate D2E/DX2 ! ! R12 R(6,11) 1.0884 estimate D2E/DX2 ! ! R13 R(9,12) 1.4345 estimate D2E/DX2 ! ! R14 R(9,15) 1.1113 estimate D2E/DX2 ! ! R15 R(9,16) 1.1107 estimate D2E/DX2 ! ! R16 R(12,13) 1.672 estimate D2E/DX2 ! ! R17 R(13,14) 1.4587 estimate D2E/DX2 ! ! R18 R(13,17) 1.836 estimate D2E/DX2 ! ! R19 R(17,18) 1.106 estimate D2E/DX2 ! ! R20 R(17,19) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1001 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9467 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2565 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6984 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.6655 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.6147 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5566 estimate D2E/DX2 ! ! A11 A(3,4,9) 121.6717 estimate D2E/DX2 ! ! A12 A(5,4,9) 118.7678 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.439 estimate D2E/DX2 ! ! A14 A(4,5,10) 119.9206 estimate D2E/DX2 ! ! A15 A(6,5,10) 119.6398 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9472 estimate D2E/DX2 ! ! A17 A(1,6,11) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0236 estimate D2E/DX2 ! ! A19 A(4,9,12) 115.9382 estimate D2E/DX2 ! ! A20 A(4,9,15) 110.8585 estimate D2E/DX2 ! ! A21 A(4,9,16) 112.049 estimate D2E/DX2 ! ! A22 A(12,9,15) 104.186 estimate D2E/DX2 ! ! A23 A(12,9,16) 103.936 estimate D2E/DX2 ! ! A24 A(15,9,16) 109.3237 estimate D2E/DX2 ! ! A25 A(9,12,13) 123.6157 estimate D2E/DX2 ! ! A26 A(12,13,14) 112.9526 estimate D2E/DX2 ! ! A27 A(12,13,17) 97.3824 estimate D2E/DX2 ! ! A28 A(14,13,17) 107.0955 estimate D2E/DX2 ! ! A29 A(3,17,13) 108.1635 estimate D2E/DX2 ! ! A30 A(3,17,18) 111.3949 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.6357 estimate D2E/DX2 ! ! A32 A(13,17,18) 108.486 estimate D2E/DX2 ! ! A33 A(13,17,19) 109.7174 estimate D2E/DX2 ! ! A34 A(18,17,19) 106.3687 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3191 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2664 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.949 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.3636 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,11) 179.6192 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.5685 estimate D2E/DX2 ! ! D8 D(7,1,6,11) -0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -178.6238 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.2728 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 0.9616 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0713 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 179.2094 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 178.2578 estimate D2E/DX2 ! ! D16 D(17,3,4,9) -2.4615 estimate D2E/DX2 ! ! D17 D(2,3,17,13) 133.2418 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -107.6187 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 11.808 estimate D2E/DX2 ! ! D20 D(4,3,17,13) -45.0707 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 74.0687 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -166.5046 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.4521 estimate D2E/DX2 ! ! D24 D(3,4,5,10) -179.2768 estimate D2E/DX2 ! ! D25 D(9,4,5,6) -178.8496 estimate D2E/DX2 ! ! D26 D(9,4,5,10) 1.4215 estimate D2E/DX2 ! ! D27 D(3,4,9,12) 30.9388 estimate D2E/DX2 ! ! D28 D(3,4,9,15) -87.5489 estimate D2E/DX2 ! ! D29 D(3,4,9,16) 150.0136 estimate D2E/DX2 ! ! D30 D(5,4,9,12) -149.775 estimate D2E/DX2 ! ! D31 D(5,4,9,15) 91.7373 estimate D2E/DX2 ! ! D32 D(5,4,9,16) -30.7002 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,11) 179.9936 estimate D2E/DX2 ! ! D35 D(10,5,6,1) 179.281 estimate D2E/DX2 ! ! D36 D(10,5,6,11) -0.2768 estimate D2E/DX2 ! ! D37 D(4,9,12,13) -3.2074 estimate D2E/DX2 ! ! D38 D(15,9,12,13) 118.8895 estimate D2E/DX2 ! ! D39 D(16,9,12,13) -126.6297 estimate D2E/DX2 ! ! D40 D(9,12,13,14) 74.734 estimate D2E/DX2 ! ! D41 D(9,12,13,17) -37.4003 estimate D2E/DX2 ! ! D42 D(12,13,17,3) 59.2821 estimate D2E/DX2 ! ! D43 D(12,13,17,18) -61.6816 estimate D2E/DX2 ! ! D44 D(12,13,17,19) -177.4973 estimate D2E/DX2 ! ! D45 D(14,13,17,3) -57.542 estimate D2E/DX2 ! ! D46 D(14,13,17,18) -178.5058 estimate D2E/DX2 ! ! D47 D(14,13,17,19) 65.6785 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021672 -0.232198 0.000000 2 6 0 0.209937 -0.552704 0.571606 3 6 0 1.260233 0.379795 0.558784 4 6 0 1.067462 1.639319 -0.040035 5 6 0 -0.172949 1.947922 -0.619069 6 6 0 -1.214566 1.019614 -0.595744 7 1 0 -1.832336 -0.959389 0.012030 8 1 0 0.359518 -1.531636 1.023241 9 6 0 2.153152 2.675185 -0.063373 10 1 0 -0.324876 2.916427 -1.094497 11 1 0 -2.173917 1.266111 -1.046811 12 8 0 3.496782 2.174928 -0.108769 13 16 0 3.881189 0.548552 -0.057558 14 8 0 3.603704 -0.141354 -1.312509 15 1 0 2.125441 3.298230 0.856432 16 1 0 2.082457 3.333245 -0.955285 17 6 0 2.584604 0.037198 1.137619 18 1 0 2.757717 0.569131 2.091734 19 1 0 2.685863 -1.039613 1.358936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427728 1.404578 0.000000 4 C 2.805113 2.431958 1.407887 0.000000 5 C 2.420021 2.795968 2.429068 1.403259 0.000000 6 C 1.399697 2.421590 2.804805 2.429094 1.395445 7 H 1.089095 2.156246 3.414138 3.894204 3.406510 8 H 2.154819 1.088419 2.163464 3.418581 3.884331 9 C 4.305392 3.820805 2.540315 1.500762 2.499691 10 H 3.405479 3.885459 3.417662 2.163677 1.089548 11 H 2.160651 3.407363 3.893183 3.414589 2.156781 12 O 5.120792 4.325071 2.944534 2.488613 3.711989 13 S 4.964970 3.884161 2.697734 3.017804 4.325456 14 O 4.808850 3.903428 3.043877 3.350001 4.371389 15 H 4.806425 4.310449 3.058503 2.162165 3.046807 16 H 4.822921 4.575842 3.419258 2.176530 2.668149 17 C 3.791039 2.511453 1.485389 2.501076 3.786940 18 H 4.393320 3.171827 2.151335 2.923475 4.223544 19 H 4.030439 2.643327 2.165037 3.428268 4.583740 6 7 8 9 10 6 C 0.000000 7 H 2.160436 0.000000 8 H 3.407012 2.480774 0.000000 9 C 3.790232 5.394435 4.700553 0.000000 10 H 2.153649 4.303346 4.973779 2.694817 0.000000 11 H 1.088383 2.488106 4.304741 4.655767 2.478865 12 O 4.875315 6.183691 4.986230 1.434454 4.015788 13 S 5.145703 5.909577 4.230541 2.740203 4.936908 14 O 5.007726 5.654566 4.232417 3.405486 4.983101 15 H 4.296109 5.874039 5.145281 1.111303 3.155305 16 H 4.043825 5.889653 5.527219 1.110652 2.447115 17 C 4.289916 4.665779 2.724946 2.930445 4.662336 18 H 4.817105 5.265940 3.362478 3.073345 5.016398 19 H 4.824369 4.715370 2.401387 4.013286 5.543838 11 12 13 14 15 11 H 0.000000 12 O 5.819166 0.000000 13 S 6.177202 1.671972 0.000000 14 O 5.952517 2.612582 1.458722 0.000000 15 H 5.122140 2.018414 3.388032 4.326697 0.000000 16 H 4.732667 2.014597 3.434511 3.809808 1.812565 17 C 5.378242 2.637317 1.836046 2.659619 3.305182 18 H 5.887042 2.822590 2.425298 3.579016 3.061654 19 H 5.892490 3.625606 2.440805 2.964105 4.402666 16 17 18 19 16 H 0.000000 17 C 3.936537 0.000000 18 H 4.169008 1.106009 0.000000 19 H 4.984135 1.103973 1.769241 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 2.823432 -0.914145 0.155664 2 6 0 1.609004 -1.421603 -0.306903 3 6 0 0.509641 -0.567290 -0.492354 4 6 0 0.635846 0.804733 -0.202921 5 6 0 1.859737 1.302798 0.269474 6 6 0 2.950168 0.449681 0.443880 7 1 0 3.672365 -1.581270 0.298443 8 1 0 1.511209 -2.484777 -0.518453 9 6 0 -0.504437 1.760062 -0.401381 10 1 0 1.960527 2.361457 0.506538 11 1 0 3.896329 0.843235 0.810583 12 8 0 -1.818725 1.214574 -0.220417 13 16 0 -2.114370 -0.397429 0.110535 14 8 0 -1.795278 -0.763574 1.486031 15 1 0 -0.513943 2.154501 -1.440285 16 1 0 -0.466386 2.609018 0.313723 17 6 0 -0.796237 -1.102707 -0.955378 18 1 0 -1.001442 -0.815164 -2.003455 19 1 0 -0.839631 -2.205293 -0.921064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720955 0.7881601 0.6593761 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 344.5166893391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772089994208E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111325 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164446 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846205 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.010967 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852885 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850091 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585866 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.777251 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.675154 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860757 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853552 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.609073 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807118 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 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.111151 2 C -0.194253 3 C 0.100500 4 C -0.111325 5 C -0.125198 6 C -0.164446 7 H 0.145570 8 H 0.153795 9 C -0.010967 10 H 0.147115 11 H 0.149909 12 O -0.585866 13 S 1.222749 14 O -0.675154 15 H 0.139243 16 H 0.146448 17 C -0.609073 18 H 0.192882 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034419 2 C -0.040458 3 C 0.100500 4 C -0.111325 5 C 0.021917 6 C -0.014537 9 C 0.274725 12 O -0.585866 13 S 1.222749 14 O -0.675154 17 C -0.226970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= 0.1599 Z= -3.7743 Tot= 3.8279 N-N= 3.445166893391D+02 E-N=-6.173553853603D+02 KE=-3.445379097625D+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 -0.000058965 0.000034125 0.000099391 2 6 -0.000042434 0.000026723 0.000033185 3 6 -0.000021156 -0.000043024 -0.000045786 4 6 0.000026064 -0.000001125 -0.000070533 5 6 -0.000027210 -0.000038109 -0.000017785 6 6 -0.000034287 0.000034208 0.000064017 7 1 0.000002694 0.000013929 0.000014365 8 1 -0.000003334 0.000005481 0.000004409 9 6 0.000134772 0.000024587 -0.000185127 10 1 -0.000001903 -0.000005666 -0.000002812 11 1 0.000000947 0.000005043 0.000010996 12 8 -0.000216921 0.000117904 0.000249277 13 16 0.000074295 -0.000019657 0.000052018 14 8 0.000108959 0.000198405 -0.000022638 15 1 0.000021026 -0.000099053 -0.000210960 16 1 0.000058491 -0.000153907 0.000127416 17 6 -0.000014258 -0.000083821 -0.000065737 18 1 -0.000004805 -0.000022257 -0.000015711 19 1 -0.000001973 0.000006213 -0.000017986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249277 RMS 0.000082193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263147 RMS 0.000093705 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13641018D-05 EMin= 1.07667320D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689497 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65439 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66073 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80738 R8 2.65178 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R14 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R15 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R16 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R17 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75648 R18 3.46962 0.00010 0.00000 0.00051 0.00051 3.47013 R19 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R20 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A9 2.08767 -0.00007 0.00000 0.00100 0.00099 2.08866 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12357 -0.00007 0.00000 0.00072 0.00071 2.12428 A12 2.07289 0.00007 0.00000 -0.00061 -0.00061 2.07228 A13 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A19 2.02350 0.00023 0.00000 0.00176 0.00175 2.02525 A20 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A21 1.95562 0.00004 0.00000 0.00049 0.00049 1.95611 A22 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81707 A23 1.81403 -0.00003 0.00000 0.00006 0.00007 1.81409 A24 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A25 2.15750 0.00002 0.00000 0.00045 0.00044 2.15794 A26 1.97139 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A27 1.69964 -0.00009 0.00000 0.00057 0.00056 1.70021 A28 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A29 1.88781 0.00022 0.00000 0.00291 0.00291 1.89071 A30 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A31 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A32 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A33 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A34 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 D1 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D2 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12948 D3 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00635 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11757 -0.00008 0.00000 -0.00621 -0.00620 -3.12378 D11 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D12 0.01678 -0.00002 0.00000 -0.00305 -0.00305 0.01373 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D14 3.12779 -0.00008 0.00000 -0.00625 -0.00625 3.12155 D15 3.11118 0.00001 0.00000 0.00342 0.00342 3.11460 D16 -0.04296 -0.00004 0.00000 -0.00148 -0.00148 -0.04444 D17 2.32551 0.00024 0.00000 0.01168 0.01168 2.33719 D18 -1.87830 0.00011 0.00000 0.01084 0.01084 -1.86746 D19 0.20609 0.00006 0.00000 0.00930 0.00930 0.21539 D20 -0.78663 0.00020 0.00000 0.00686 0.00686 -0.77977 D21 1.29274 0.00007 0.00000 0.00602 0.00602 1.29876 D22 -2.90605 0.00002 0.00000 0.00448 0.00448 -2.90157 D23 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D24 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D25 -3.12151 0.00013 0.00000 0.00773 0.00773 -3.11379 D26 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D27 0.53998 -0.00017 0.00000 -0.00679 -0.00679 0.53319 D28 -1.52802 -0.00003 0.00000 -0.00559 -0.00559 -1.53361 D29 2.61823 -0.00001 0.00000 -0.00503 -0.00503 2.61320 D30 -2.61407 -0.00022 0.00000 -0.01164 -0.01165 -2.62571 D31 1.60112 -0.00009 0.00000 -0.01045 -0.01045 1.59067 D32 -0.53582 -0.00006 0.00000 -0.00988 -0.00989 -0.54571 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 -0.05598 0.00021 0.00000 0.00859 0.00859 -0.04739 D38 2.07501 0.00010 0.00000 0.00754 0.00754 2.08255 D39 -2.21011 0.00004 0.00000 0.00684 0.00684 -2.20327 D40 1.30435 0.00019 0.00000 -0.00090 -0.00090 1.30345 D41 -0.65276 -0.00001 0.00000 -0.00280 -0.00280 -0.65556 D42 1.03467 -0.00014 0.00000 -0.00479 -0.00479 1.02987 D43 -1.07655 -0.00007 0.00000 -0.00419 -0.00418 -1.08073 D44 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10075 D45 -1.00430 -0.00001 0.00000 -0.00426 -0.00426 -1.00856 D46 -3.11551 0.00006 0.00000 -0.00365 -0.00365 -3.11917 D47 1.14631 0.00011 0.00000 -0.00231 -0.00231 1.14400 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036059 0.001800 NO RMS Displacement 0.006894 0.001200 NO Predicted change in Energy=-1.071479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024836 -0.230294 0.004264 2 6 0 0.208583 -0.553177 0.570582 3 6 0 1.260778 0.377209 0.553838 4 6 0 1.068320 1.636773 -0.045263 5 6 0 -0.173039 1.946440 -0.621846 6 6 0 -1.216952 1.020925 -0.592840 7 1 0 -1.837364 -0.955279 0.021177 8 1 0 0.357236 -1.531485 1.023860 9 6 0 2.152573 2.674233 -0.066446 10 1 0 -0.324987 2.915110 -1.096918 11 1 0 -2.177591 1.269309 -1.040100 12 8 0 3.497743 2.178359 -0.100300 13 16 0 3.887321 0.553361 -0.050451 14 8 0 3.622786 -0.132287 -1.310459 15 1 0 2.117693 3.300263 0.850630 16 1 0 2.086266 3.328966 -0.960741 17 6 0 2.584321 0.033532 1.134462 18 1 0 2.752799 0.560908 2.091884 19 1 0 2.686097 -1.044106 1.351398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427988 1.404640 0.000000 4 C 2.805297 2.431932 1.408000 0.000000 5 C 2.419864 2.795641 2.429105 1.403322 0.000000 6 C 1.399639 2.421466 2.805065 2.429316 1.395413 7 H 1.089078 2.156254 3.414343 3.894374 3.406381 8 H 2.154715 1.088414 2.163428 3.418556 3.884006 9 C 4.305485 3.821136 2.540939 1.500792 2.499324 10 H 3.405284 3.885135 3.417688 2.163661 1.089543 11 H 2.160636 3.407283 3.893438 3.414772 2.156774 12 O 5.125062 4.327811 2.945513 2.489667 3.714893 13 S 4.974575 3.891429 2.700911 3.020029 4.330552 14 O 4.830993 3.920745 3.051928 3.354935 4.382189 15 H 4.801734 4.309539 3.060495 2.161251 3.041130 16 H 4.824782 4.576208 3.418808 2.176656 2.670334 17 C 3.791170 2.511239 1.485599 2.502078 3.787726 18 H 4.388016 3.166794 2.150688 2.926150 4.224282 19 H 4.030892 2.643627 2.165126 3.428554 4.583854 6 7 8 9 10 6 C 0.000000 7 H 2.160395 0.000000 8 H 3.406844 2.480657 0.000000 9 C 3.790016 5.394500 4.701070 0.000000 10 H 2.153517 4.303177 4.973464 2.694104 0.000000 11 H 1.088376 2.488143 4.304617 4.655333 2.478716 12 O 4.879611 6.188522 4.988934 1.434058 4.018621 13 S 5.154261 5.920569 4.238187 2.740019 4.941305 14 O 5.026722 5.680124 4.250955 3.403770 4.991707 15 H 4.289388 5.868569 5.145387 1.110927 3.147693 16 H 4.046438 5.891841 5.527402 1.110331 2.450298 17 C 4.290478 4.665667 2.724228 2.932898 4.663328 18 H 4.814383 5.258921 3.355221 3.079741 5.018316 19 H 4.824750 4.715833 2.401752 4.015093 5.544031 11 12 13 14 15 11 H 0.000000 12 O 5.824003 0.000000 13 S 6.186691 1.671788 0.000000 14 O 5.973436 2.611360 1.458668 0.000000 15 H 5.113618 2.016799 3.389543 4.326431 0.000000 16 H 4.735922 2.014081 3.431678 3.803087 1.811871 17 C 5.378817 2.638041 1.836314 2.661493 3.312074 18 H 5.883868 2.824316 2.424210 3.579572 3.073782 19 H 5.892929 3.626358 2.441315 2.965516 4.409920 16 17 18 19 16 H 0.000000 17 C 3.936728 0.000000 18 H 4.174318 1.105969 0.000000 19 H 4.982925 1.103957 1.768852 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 2.829065 -0.912920 0.154413 2 6 0 1.613030 -1.422995 -0.300971 3 6 0 0.511665 -0.570650 -0.484049 4 6 0 0.637269 0.802211 -0.197796 5 6 0 1.861991 1.302262 0.270515 6 6 0 2.954775 0.451354 0.440673 7 1 0 3.679904 -1.578379 0.293436 8 1 0 1.516346 -2.486447 -0.511605 9 6 0 -0.501937 1.757885 -0.400956 10 1 0 1.962571 2.361613 0.504532 11 1 0 3.902066 0.847064 0.802081 12 8 0 -1.817885 1.214015 -0.230644 13 16 0 -2.118322 -0.395842 0.105471 14 8 0 -1.812072 -0.753831 1.485966 15 1 0 -0.504694 2.153632 -1.439000 16 1 0 -0.468172 2.605732 0.315180 17 6 0 -0.793276 -1.108963 -0.947032 18 1 0 -0.993849 -0.829044 -1.998024 19 1 0 -0.836853 -2.211277 -0.905494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767332 0.7856621 0.6574047 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 344.4170382254 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 0.000730 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772252266393E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 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 0.000002330 -0.000041287 -0.000033149 2 6 -0.000027318 0.000082976 0.000169889 3 6 0.000059887 0.000052687 -0.000008939 4 6 0.000050672 -0.000150640 0.000101745 5 6 -0.000023361 0.000087629 0.000164392 6 6 -0.000006416 0.000004332 -0.000017689 7 1 -0.000001934 0.000008236 0.000021153 8 1 0.000019982 -0.000027955 -0.000050328 9 6 0.000099667 -0.000059349 -0.000288262 10 1 0.000027948 -0.000022185 -0.000076674 11 1 0.000002646 0.000002651 -0.000004037 12 8 -0.000088741 0.000007465 0.000296268 13 16 -0.000024627 -0.000133845 0.000082845 14 8 -0.000010194 0.000130499 0.000042958 15 1 -0.000040232 0.000079723 0.000000443 16 1 -0.000031729 -0.000086761 -0.000048171 17 6 -0.000012151 0.000057383 -0.000310604 18 1 -0.000006916 0.000012639 0.000061810 19 1 0.000010487 -0.000004198 -0.000103649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310604 RMS 0.000093533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178329 RMS 0.000057098 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1262D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21105 0.21693 0.22000 0.22644 0.23618 Eigenvalues --- 0.24407 0.24777 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34526 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37595 0.39523 0.40647 Eigenvalues --- 0.41477 0.44349 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44457169D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08284 -1.08284 Iteration 1 RMS(Cart)= 0.01383986 RMS(Int)= 0.00010893 Iteration 2 RMS(Cart)= 0.00012938 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63629 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65439 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R14 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09898 R15 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R16 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R17 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 R18 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46898 R19 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R20 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10538 -0.00001 -0.00068 -0.00153 -0.00216 2.10321 A9 2.08866 -0.00002 0.00108 0.00168 0.00268 2.09135 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12428 0.00003 0.00076 0.00185 0.00253 2.12680 A12 2.07228 -0.00005 -0.00066 -0.00175 -0.00235 2.06993 A13 2.10234 -0.00001 0.00030 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 2.02525 0.00004 0.00190 0.00148 0.00328 2.02853 A20 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A21 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95583 A22 1.81707 -0.00004 -0.00142 -0.00016 -0.00156 1.81552 A23 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A24 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A25 2.15794 -0.00002 0.00048 0.00031 0.00068 2.15863 A26 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A27 1.70021 -0.00002 0.00061 0.00036 0.00090 1.70110 A28 1.87092 0.00005 0.00190 0.00050 0.00240 1.87332 A29 1.89071 0.00015 0.00315 0.00352 0.00661 1.89733 A30 1.94308 -0.00004 -0.00122 -0.00052 -0.00173 1.94135 A31 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A32 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A33 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A34 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 D1 0.00804 0.00000 0.00267 -0.00100 0.00167 0.00971 D2 -3.12948 0.00004 -0.00074 0.00320 0.00246 -3.12701 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00122 -3.13919 D4 0.00527 0.00003 -0.00116 0.00317 0.00200 0.00728 D5 0.00023 -0.00001 -0.00091 -0.00055 -0.00145 -0.00122 D6 3.13462 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D10 -3.12378 0.00004 -0.00672 0.00196 -0.00475 -3.12853 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01373 0.00000 -0.00330 -0.00225 -0.00554 0.00819 D13 -0.00260 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D14 3.12155 -0.00001 -0.00676 -0.00115 -0.00792 3.11363 D15 3.11460 -0.00004 0.00370 -0.00150 0.00221 3.11681 D16 -0.04444 -0.00003 -0.00160 -0.00111 -0.00270 -0.04714 D17 2.33719 0.00008 0.01265 0.00908 0.02175 2.35894 D18 -1.86746 0.00005 0.01173 0.01018 0.02191 -1.84556 D19 0.21539 0.00005 0.01007 0.00925 0.01933 0.23472 D20 -0.77977 0.00010 0.00743 0.00901 0.01647 -0.76330 D21 1.29876 0.00008 0.00651 0.01011 0.01662 1.31538 D22 -2.90157 0.00007 0.00485 0.00918 0.01405 -2.88752 D23 0.01088 0.00001 0.00323 0.00000 0.00324 0.01412 D24 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D25 -3.11379 0.00000 0.00837 -0.00041 0.00795 -3.10584 D26 0.02890 0.00004 0.00443 0.00408 0.00849 0.03739 D27 0.53319 -0.00014 -0.00735 -0.01342 -0.02079 0.51240 D28 -1.53361 -0.00008 -0.00606 -0.01347 -0.01952 -1.55313 D29 2.61320 -0.00005 -0.00545 -0.01213 -0.01760 2.59560 D30 -2.62571 -0.00013 -0.01261 -0.01302 -0.02564 -2.65135 D31 1.59067 -0.00007 -0.01131 -0.01307 -0.02437 1.56630 D32 -0.54571 -0.00003 -0.01070 -0.01173 -0.02245 -0.56815 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00290 -0.00158 -0.00519 D37 -0.04739 0.00015 0.00931 0.01793 0.02725 -0.02014 D38 2.08255 0.00008 0.00816 0.01742 0.02557 2.10812 D39 -2.20327 0.00012 0.00740 0.01759 0.02500 -2.17827 D40 1.30345 0.00001 -0.00098 -0.00859 -0.00957 1.29388 D41 -0.65556 0.00000 -0.00303 -0.00872 -0.01171 -0.66727 D42 1.02987 -0.00007 -0.00519 -0.00489 -0.01010 1.01977 D43 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09119 D44 -3.10075 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D45 -1.00856 0.00004 -0.00462 -0.00302 -0.00764 -1.01620 D46 -3.11917 0.00005 -0.00396 -0.00406 -0.00800 -3.12717 D47 1.14400 0.00006 -0.00250 -0.00316 -0.00566 1.13834 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058132 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-1.619551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029885 -0.226699 0.012514 2 6 0 0.205736 -0.552594 0.572196 3 6 0 1.261333 0.373842 0.548322 4 6 0 1.069513 1.633364 -0.050968 5 6 0 -0.173296 1.944952 -0.623482 6 6 0 -1.220478 1.023458 -0.587123 7 1 0 -1.844984 -0.948559 0.036235 8 1 0 0.353803 -1.531025 1.025440 9 6 0 2.151486 2.673146 -0.072933 10 1 0 -0.323660 2.912291 -1.101820 11 1 0 -2.182286 1.274172 -1.030538 12 8 0 3.499138 2.184936 -0.079522 13 16 0 3.897343 0.562265 -0.036237 14 8 0 3.653548 -0.111132 -1.306798 15 1 0 2.100923 3.311434 0.834675 16 1 0 2.094405 3.315193 -0.976592 17 6 0 2.583767 0.025289 1.128228 18 1 0 2.745668 0.539446 2.094120 19 1 0 2.685674 -1.055020 1.331015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395067 0.000000 3 C 2.428460 1.404684 0.000000 4 C 2.805590 2.431636 1.407955 0.000000 5 C 2.419566 2.794825 2.428924 1.403365 0.000000 6 C 1.399565 2.421167 2.805463 2.429713 1.395371 7 H 1.089050 2.156268 3.414700 3.894640 3.406196 8 H 2.154502 1.088431 2.163278 3.418223 3.883194 9 C 4.305522 3.821980 2.542662 1.500765 2.497596 10 H 3.404959 3.884329 3.417439 2.163533 1.089569 11 H 2.160694 3.407122 3.893829 3.415080 2.156776 12 O 5.131910 4.331894 2.946527 2.491612 3.720250 13 S 4.990232 3.903981 2.706615 3.023920 4.338984 14 O 4.867081 3.951318 3.065838 3.361192 4.397628 15 H 4.795445 4.311768 3.068609 2.159651 3.027469 16 H 4.825403 4.574450 3.416273 2.176174 2.672960 17 C 3.790356 2.509612 1.485467 2.503872 3.788798 18 H 4.378911 3.155956 2.149457 2.933863 4.228612 19 H 4.028640 2.641653 2.164025 3.427720 4.581878 6 7 8 9 10 6 C 0.000000 7 H 2.160425 0.000000 8 H 3.406480 2.480414 0.000000 9 C 3.788931 5.394482 4.702461 0.000000 10 H 2.153342 4.302993 4.972650 2.691124 0.000000 11 H 1.088370 2.488435 4.304407 4.653570 2.478509 12 O 4.886867 6.196114 4.992238 1.433374 4.023422 13 S 5.168004 5.938195 4.250377 2.739558 4.947217 14 O 5.055824 5.721789 4.282960 3.395705 5.000128 15 H 4.276453 5.861333 5.151527 1.110730 3.128567 16 H 4.048726 5.892723 5.524822 1.109993 2.454598 17 C 4.290810 4.664189 2.721290 2.939524 4.664871 18 H 4.811823 5.246249 3.339153 3.098684 5.026450 19 H 4.822588 4.713242 2.399496 4.019409 5.542052 11 12 13 14 15 11 H 0.000000 12 O 5.832024 0.000000 13 S 6.201398 1.671376 0.000000 14 O 6.004360 2.608059 1.458500 0.000000 15 H 5.096601 2.014885 3.397579 4.325564 0.000000 16 H 4.739068 2.013826 3.422494 3.778844 1.811283 17 C 5.379149 2.638302 1.835703 2.663154 3.334375 18 H 5.881160 2.828440 2.421838 3.579628 3.112204 19 H 5.890595 3.626107 2.439905 2.964079 4.433307 16 17 18 19 16 H 0.000000 17 C 3.936142 0.000000 18 H 4.190249 1.106126 0.000000 19 H 4.977291 1.103892 1.768686 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 2.838446 -0.910084 0.152957 2 6 0 1.620576 -1.424815 -0.292078 3 6 0 0.515313 -0.576555 -0.470926 4 6 0 0.639361 0.797780 -0.191368 5 6 0 1.865253 1.302073 0.269405 6 6 0 2.961790 0.455188 0.435097 7 1 0 3.692234 -1.572642 0.287466 8 1 0 1.525204 -2.489457 -0.497316 9 6 0 -0.498534 1.754111 -0.398545 10 1 0 1.963635 2.362055 0.501610 11 1 0 3.909976 0.854828 0.789751 12 8 0 -1.816989 1.210889 -0.253130 13 16 0 -2.124729 -0.394142 0.097114 14 8 0 -1.838864 -0.731723 1.486914 15 1 0 -0.487095 2.159657 -1.432529 16 1 0 -0.473541 2.594977 0.325612 17 6 0 -0.788060 -1.122670 -0.928736 18 1 0 -0.982103 -0.862631 -1.986206 19 1 0 -0.830689 -2.224027 -0.867311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852591 0.7816802 0.6542834 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 344.2776359692 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 0.001194 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772484372981E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 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 0.000034523 -0.000078617 -0.000082417 2 6 -0.000043678 -0.000062638 0.000017255 3 6 0.000015734 0.000243982 -0.000054840 4 6 0.000109669 -0.000338224 0.000338374 5 6 -0.000061285 0.000117411 0.000029358 6 6 0.000019457 0.000000014 -0.000065486 7 1 -0.000006348 0.000005906 0.000021821 8 1 -0.000009606 -0.000020440 0.000010150 9 6 0.000064135 -0.000062289 -0.000391273 10 1 -0.000008451 0.000018360 -0.000010556 11 1 -0.000000851 0.000004862 0.000004351 12 8 0.000060096 0.000058125 0.000518223 13 16 -0.000103123 -0.000117253 0.000013396 14 8 -0.000152983 -0.000113182 -0.000054465 15 1 0.000011031 0.000234319 0.000174145 16 1 -0.000128267 0.000020530 -0.000265545 17 6 0.000189795 0.000197551 -0.000252589 18 1 -0.000031256 0.000032277 0.000137221 19 1 0.000041408 -0.000140697 -0.000087124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518223 RMS 0.000145741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307770 RMS 0.000085273 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6963D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25806 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35608 0.38693 0.39697 0.40801 Eigenvalues --- 0.41478 0.44524 0.45348 0.45804 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47044263D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78776 -0.76249 -0.02527 Iteration 1 RMS(Cart)= 0.01694862 RMS(Int)= 0.00019101 Iteration 2 RMS(Cart)= 0.00022093 RMS(Int)= 0.00006094 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R14 2.09898 0.00028 -0.00031 0.00058 0.00026 2.09924 R15 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R16 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R17 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 R18 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R19 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R20 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10321 -0.00005 -0.00172 -0.00112 -0.00272 2.10049 A9 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12680 0.00016 0.00201 0.00213 0.00393 2.13074 A12 2.06993 -0.00017 -0.00187 -0.00190 -0.00362 2.06631 A13 2.10291 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 2.02853 -0.00015 0.00263 0.00084 0.00318 2.03172 A20 1.93196 0.00008 -0.00158 0.00002 -0.00150 1.93047 A21 1.95583 -0.00010 -0.00021 -0.00094 -0.00109 1.95475 A22 1.81552 0.00001 -0.00126 -0.00132 -0.00250 1.81301 A23 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A24 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A25 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 A26 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 A27 1.70110 0.00011 0.00072 -0.00005 0.00051 1.70161 A28 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A29 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90391 A30 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93965 A31 1.96441 0.00001 -0.00106 -0.00062 -0.00164 1.96277 A32 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A33 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A34 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 D1 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D2 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D3 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D4 0.00728 0.00002 0.00155 0.00008 0.00164 0.00891 D5 -0.00122 0.00001 -0.00117 -0.00010 -0.00126 -0.00248 D6 3.13319 0.00001 -0.00113 0.00069 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00080 -0.00122 -0.00201 -3.13752 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00659 D10 -3.12853 0.00007 -0.00390 -0.00034 -0.00422 -3.13275 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00819 0.00004 -0.00444 0.00158 -0.00284 0.00535 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11363 0.00008 -0.00639 0.00092 -0.00546 3.10817 D15 3.11681 -0.00004 0.00183 -0.00061 0.00123 3.11804 D16 -0.04714 0.00002 -0.00217 0.00049 -0.00166 -0.04880 D17 2.35894 -0.00008 0.01743 0.00601 0.02348 2.38242 D18 -1.84556 0.00000 0.01753 0.00718 0.02470 -1.82086 D19 0.23472 0.00004 0.01546 0.00679 0.02226 0.25699 D20 -0.76330 -0.00003 0.01314 0.00643 0.01962 -0.74368 D21 1.31538 0.00005 0.01325 0.00760 0.02084 1.33622 D22 -2.88752 0.00009 0.01118 0.00720 0.01840 -2.86912 D23 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D24 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12350 D25 -3.10584 -0.00010 0.00646 -0.00015 0.00629 -3.09955 D26 0.03739 -0.00005 0.00679 -0.00175 0.00502 0.04241 D27 0.51240 -0.00009 -0.01655 -0.01458 -0.03117 0.48123 D28 -1.55313 -0.00006 -0.01552 -0.01344 -0.02895 -1.58208 D29 2.59560 -0.00007 -0.01399 -0.01301 -0.02706 2.56855 D30 -2.65135 -0.00002 -0.02049 -0.01346 -0.03398 -2.68534 D31 1.56630 0.00000 -0.01946 -0.01233 -0.03176 1.53454 D32 -0.56815 -0.00001 -0.01793 -0.01190 -0.02987 -0.59802 D33 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 -0.02014 0.00009 0.02168 0.02061 0.04230 0.02216 D38 2.10812 0.00011 0.02033 0.02017 0.04047 2.14859 D39 -2.17827 0.00019 0.01986 0.02033 0.04020 -2.13807 D40 1.29388 -0.00022 -0.00756 -0.01301 -0.02058 1.27330 D41 -0.66727 -0.00007 -0.00930 -0.01266 -0.02190 -0.68917 D42 1.01977 0.00004 -0.00808 -0.00138 -0.00952 1.01025 D43 -1.09119 0.00001 -0.00835 -0.00206 -0.01042 -1.10162 D44 -3.10888 -0.00003 -0.00647 -0.00193 -0.00843 -3.11731 D45 -1.01620 0.00003 -0.00613 -0.00056 -0.00670 -1.02291 D46 -3.12717 0.00000 -0.00639 -0.00123 -0.00760 -3.13477 D47 1.13834 -0.00004 -0.00452 -0.00110 -0.00561 1.13273 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056174 0.001800 NO RMS Displacement 0.016935 0.001200 NO Predicted change in Energy=-1.451360D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034845 -0.223203 0.020796 2 6 0 0.202997 -0.552533 0.573418 3 6 0 1.262104 0.370148 0.543316 4 6 0 1.071127 1.629754 -0.055825 5 6 0 -0.173249 1.943420 -0.624430 6 6 0 -1.223843 1.026222 -0.580751 7 1 0 -1.852884 -0.941385 0.052154 8 1 0 0.349829 -1.530858 1.027424 9 6 0 2.150739 2.672402 -0.081410 10 1 0 -0.322487 2.910064 -1.104661 11 1 0 -2.187102 1.280008 -1.019214 12 8 0 3.500395 2.193020 -0.050243 13 16 0 3.907242 0.572531 -0.019402 14 8 0 3.683274 -0.083874 -1.302390 15 1 0 2.080757 3.329681 0.811405 16 1 0 2.106077 3.294741 -0.999466 17 6 0 2.583547 0.015161 1.121829 18 1 0 2.738088 0.512176 2.098271 19 1 0 2.685982 -1.068715 1.305911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395027 0.000000 3 C 2.429211 1.404975 0.000000 4 C 2.806143 2.431455 1.407853 0.000000 5 C 2.419280 2.793954 2.428796 1.403627 0.000000 6 C 1.399515 2.420836 2.806046 2.430368 1.395316 7 H 1.089016 2.156285 3.415334 3.895158 3.406029 8 H 2.154201 1.088485 2.163430 3.418064 3.882375 9 C 4.306149 3.823965 2.545650 1.501110 2.495437 10 H 3.404624 3.883511 3.417299 2.163657 1.089631 11 H 2.160777 3.406942 3.894402 3.415626 2.156751 12 O 5.139219 4.335879 2.947053 2.493720 3.726613 13 S 5.005899 3.916457 2.711893 3.026978 4.346930 14 O 4.902130 3.981284 3.078121 3.363592 4.409344 15 H 4.791140 4.319052 3.082354 2.158980 3.010628 16 H 4.825169 4.571345 3.412582 2.175721 2.676200 17 C 3.789703 2.507997 1.485566 2.506231 3.790452 18 H 4.369405 3.144117 2.148624 2.944124 4.235261 19 H 4.026284 2.639736 2.163171 3.426925 4.579779 6 7 8 9 10 6 C 0.000000 7 H 2.160495 0.000000 8 H 3.406072 2.480035 0.000000 9 C 3.787751 5.395025 4.705336 0.000000 10 H 2.153087 4.302789 4.971879 2.687075 0.000000 11 H 1.088358 2.488798 4.304150 4.651355 2.478139 12 O 4.895026 6.204238 4.995468 1.432603 4.029935 13 S 5.181601 5.956182 4.263247 2.738359 4.953025 14 O 5.082605 5.763606 4.316671 3.381791 5.004885 15 H 4.261972 5.855937 5.164070 1.110870 3.102091 16 H 4.050910 5.892711 5.520788 1.110012 2.461090 17 C 4.291532 4.662736 2.718195 2.948905 4.667200 18 H 4.810229 5.232251 3.320313 3.124511 5.037436 19 H 4.820269 4.710565 2.397653 4.025805 5.540075 11 12 13 14 15 11 H 0.000000 12 O 5.841243 0.000000 13 S 6.216203 1.671066 0.000000 14 O 6.033380 2.604911 1.458454 0.000000 15 H 5.076115 2.012413 3.410010 4.323025 0.000000 16 H 4.742460 2.014680 3.408101 3.740902 1.811385 17 C 5.379870 2.637695 1.834458 2.663840 3.366780 18 H 5.879266 2.832395 2.419732 3.579546 3.166456 19 H 5.888094 3.625098 2.437543 2.961037 4.467295 16 17 18 19 16 H 0.000000 17 C 3.934910 0.000000 18 H 4.211660 1.106502 0.000000 19 H 4.968985 1.104159 1.769115 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 2.848409 -0.906066 0.151097 2 6 0 1.628687 -1.426593 -0.281837 3 6 0 0.518803 -0.583118 -0.456934 4 6 0 0.640508 0.792899 -0.185247 5 6 0 1.867725 1.302502 0.266872 6 6 0 2.968733 0.460571 0.427628 7 1 0 3.705943 -1.564870 0.279816 8 1 0 1.535711 -2.492490 -0.481883 9 6 0 -0.496718 1.750339 -0.393472 10 1 0 1.963899 2.363604 0.495145 11 1 0 3.918074 0.865271 0.773305 12 8 0 -1.816948 1.205411 -0.282132 13 16 0 -2.130783 -0.393405 0.089025 14 8 0 -1.863423 -0.704544 1.488596 15 1 0 -0.468746 2.173249 -1.420311 16 1 0 -0.483149 2.578956 0.344997 17 6 0 -0.783046 -1.139323 -0.907192 18 1 0 -0.970491 -0.904136 -1.972038 19 1 0 -0.824350 -2.239309 -0.820638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945030 0.7778668 0.6512619 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 344.1467038035 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 0.001095 0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772715156194E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 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 0.000111736 -0.000102758 -0.000061194 2 6 -0.000049725 -0.000031487 0.000018792 3 6 -0.000019933 0.000324906 -0.000177400 4 6 0.000192944 -0.000409962 0.000451857 5 6 -0.000103361 0.000142482 0.000082870 6 6 0.000085939 0.000040743 -0.000100919 7 1 0.000005617 -0.000013175 -0.000024128 8 1 0.000002388 -0.000005022 0.000002413 9 6 -0.000101311 -0.000078800 -0.000459814 10 1 -0.000007081 0.000016662 0.000017540 11 1 0.000004429 -0.000008907 -0.000019669 12 8 0.000167400 0.000135992 0.000737428 13 16 -0.000046540 -0.000051947 -0.000111779 14 8 -0.000238517 -0.000332467 -0.000194049 15 1 0.000041851 0.000283845 0.000194359 16 1 -0.000193805 0.000017136 -0.000332904 17 6 0.000200190 0.000212750 -0.000076409 18 1 -0.000069419 0.000004616 0.000093696 19 1 0.000017195 -0.000144605 -0.000040690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737428 RMS 0.000190734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370774 RMS 0.000127149 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6867D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35604 0.39245 0.40260 0.41469 Eigenvalues --- 0.41959 0.44731 0.45345 0.45805 0.46626 Eigenvalues --- 0.93411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15442653D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92644 -0.25211 -0.95187 0.27754 Iteration 1 RMS(Cart)= 0.03153075 RMS(Int)= 0.00071922 Iteration 2 RMS(Cart)= 0.00082056 RMS(Int)= 0.00025873 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70459 R14 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R15 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09777 R16 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15720 R17 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 R18 3.46662 -0.00026 -0.00310 -0.00111 -0.00403 3.46259 R19 2.09099 0.00008 0.00088 0.00023 0.00111 2.09209 R20 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10049 -0.00012 -0.00380 -0.00160 -0.00491 2.09559 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10035 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13074 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06631 -0.00026 -0.00477 -0.00265 -0.00677 2.05954 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 2.03172 -0.00023 0.00467 0.00122 0.00465 2.03637 A20 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A21 1.95475 -0.00017 -0.00133 -0.00147 -0.00256 1.95219 A22 1.81301 0.00003 -0.00301 -0.00225 -0.00494 1.80808 A23 1.81678 0.00021 0.00228 0.00208 0.00483 1.82161 A24 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A25 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15559 A26 1.96365 0.00014 -0.00493 -0.00030 -0.00513 1.95852 A27 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A28 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A29 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91490 A30 1.93965 0.00002 -0.00243 -0.00087 -0.00329 1.93637 A31 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A32 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88564 A33 1.91243 -0.00004 -0.00248 -0.00040 -0.00271 1.90972 A34 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 D1 0.01198 -0.00008 0.00255 -0.00013 0.00245 0.01443 D2 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12437 D3 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D4 0.00891 0.00001 0.00317 -0.00090 0.00227 0.01118 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13752 0.00000 -0.00241 -0.00012 -0.00251 -3.14003 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00401 D9 -0.00659 0.00005 0.00045 0.00014 0.00057 -0.00602 D10 -3.13275 0.00011 -0.00539 -0.00060 -0.00595 -3.13870 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00535 0.00003 -0.00552 0.00022 -0.00525 0.00010 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D14 3.10817 0.00012 -0.00867 0.00125 -0.00735 3.10082 D15 3.11804 -0.00002 0.00168 0.00076 0.00245 3.12049 D16 -0.04880 0.00006 -0.00295 0.00196 -0.00092 -0.04971 D17 2.38242 -0.00019 0.03318 0.00889 0.04223 2.42465 D18 -1.82086 -0.00004 0.03465 0.00990 0.04453 -1.77633 D19 0.25699 -0.00001 0.03108 0.00878 0.03991 0.29690 D20 -0.74368 -0.00013 0.02738 0.00817 0.03573 -0.70796 D21 1.33622 0.00002 0.02885 0.00918 0.03802 1.37425 D22 -2.86912 0.00005 0.02528 0.00805 0.03341 -2.83571 D23 0.01773 -0.00009 0.00470 -0.00025 0.00448 0.02220 D24 -3.12350 0.00000 0.00490 -0.00099 0.00394 -3.11955 D25 -3.09955 -0.00018 0.00904 -0.00148 0.00749 -3.09206 D26 0.04241 -0.00009 0.00924 -0.00222 0.00696 0.04937 D27 0.48123 -0.00004 -0.04101 -0.02213 -0.06331 0.41792 D28 -1.58208 -0.00005 -0.03843 -0.02018 -0.05855 -1.64062 D29 2.56855 -0.00007 -0.03554 -0.01960 -0.05538 2.51317 D30 -2.68534 0.00004 -0.04554 -0.02091 -0.06654 -2.75188 D31 1.53454 0.00004 -0.04296 -0.01896 -0.06178 1.47276 D32 -0.59802 0.00002 -0.04007 -0.01838 -0.05861 -0.65663 D33 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D34 3.13553 0.00007 -0.00235 0.00007 -0.00229 3.13324 D35 3.12878 -0.00003 -0.00193 0.00100 -0.00095 3.12783 D36 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D37 0.02216 0.00006 0.05517 0.03095 0.08609 0.10825 D38 2.14859 0.00014 0.05264 0.03029 0.08275 2.23133 D39 -2.13807 0.00026 0.05220 0.03046 0.08267 -2.05540 D40 1.27330 -0.00037 -0.02527 -0.01964 -0.04492 1.22838 D41 -0.68917 -0.00012 -0.02741 -0.01926 -0.04643 -0.73560 D42 1.01025 0.00012 -0.01431 -0.00120 -0.01573 0.99452 D43 -1.10162 0.00008 -0.01555 -0.00133 -0.01694 -1.11856 D44 -3.11731 0.00000 -0.01250 -0.00129 -0.01392 -3.13123 D45 -1.02291 0.00000 -0.01018 -0.00058 -0.01082 -1.03372 D46 -3.13477 -0.00003 -0.01142 -0.00071 -0.01203 3.13639 D47 1.13273 -0.00011 -0.00837 -0.00067 -0.00901 1.12372 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108306 0.001800 NO RMS Displacement 0.031459 0.001200 NO Predicted change in Energy=-2.515029D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042971 -0.217082 0.035282 2 6 0 0.198319 -0.552246 0.576128 3 6 0 1.263406 0.363754 0.535111 4 6 0 1.073879 1.623556 -0.063007 5 6 0 -0.173488 1.941629 -0.623664 6 6 0 -1.229470 1.031561 -0.568619 7 1 0 -1.865408 -0.929529 0.078063 8 1 0 0.343377 -1.530729 1.030533 9 6 0 2.149871 2.670299 -0.097492 10 1 0 -0.320808 2.907339 -1.106560 11 1 0 -2.194875 1.290471 -0.999245 12 8 0 3.500128 2.207446 0.007071 13 16 0 3.923377 0.591231 0.011073 14 8 0 3.732764 -0.031966 -1.293787 15 1 0 2.044522 3.365027 0.763237 16 1 0 2.130404 3.251884 -1.042844 17 6 0 2.583292 -0.003043 1.110358 18 1 0 2.724425 0.461822 2.105158 19 1 0 2.687001 -1.092664 1.259935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394866 0.000000 3 C 2.430345 1.405400 0.000000 4 C 2.806895 2.430887 1.407397 0.000000 5 C 2.418728 2.792339 2.428398 1.404076 0.000000 6 C 1.399495 2.420222 2.806888 2.431362 1.395118 7 H 1.088950 2.156242 3.416277 3.895837 3.405666 8 H 2.153638 1.088556 2.163553 3.417451 3.880823 9 C 4.306837 3.827156 2.550718 1.501540 2.491147 10 H 3.404016 3.881966 3.416818 2.163851 1.089719 11 H 2.160982 3.406579 3.895223 3.416465 2.156635 12 O 5.149648 4.340699 2.946345 2.496502 3.736835 13 S 5.031756 3.937370 2.720626 3.031637 4.360133 14 O 4.960679 4.032316 3.098256 3.365300 4.427522 15 H 4.784772 4.334571 3.109635 2.158136 2.978107 16 H 4.823525 4.563489 3.403370 2.174346 2.683356 17 C 3.788322 2.505019 1.485782 2.510167 3.793207 18 H 4.351846 3.122094 2.146913 2.962240 4.246668 19 H 4.022326 2.636888 2.161745 3.424936 4.575726 6 7 8 9 10 6 C 0.000000 7 H 2.160668 0.000000 8 H 3.405358 2.479389 0.000000 9 C 3.785152 5.395558 4.710043 0.000000 10 H 2.152578 4.302403 4.970387 2.679302 0.000000 11 H 1.088338 2.489486 4.303706 4.646924 2.477479 12 O 4.907466 6.215676 4.998650 1.431209 4.040986 13 S 5.204014 5.985585 4.284671 2.734892 4.962516 14 O 5.126474 5.833277 4.374551 3.352449 5.010590 15 H 4.235320 5.848096 5.189776 1.111126 3.049657 16 H 4.055057 5.891279 5.510513 1.110094 2.476129 17 C 4.292613 4.659929 2.712456 2.965387 4.671065 18 H 4.806971 5.206873 3.285493 3.171617 5.056592 19 H 4.816086 4.706151 2.395224 4.036212 5.535994 11 12 13 14 15 11 H 0.000000 12 O 5.855473 0.000000 13 S 6.240407 1.670721 0.000000 14 O 6.080501 2.600254 1.458550 0.000000 15 H 5.038116 2.007628 3.433626 4.315215 0.000000 16 H 4.749429 2.017254 3.377065 3.662541 1.811658 17 C 5.380937 2.635165 1.832325 2.664965 3.428508 18 H 5.875668 2.837409 2.416490 3.579581 3.269805 19 H 5.883531 3.622371 2.433882 2.956383 4.531059 16 17 18 19 16 H 0.000000 17 C 3.928860 0.000000 18 H 4.248202 1.107088 0.000000 19 H 4.948504 1.104718 1.769810 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 2.865060 -0.898615 0.147552 2 6 0 1.642586 -1.429228 -0.264342 3 6 0 0.524550 -0.594365 -0.432120 4 6 0 0.641878 0.784314 -0.174739 5 6 0 1.871581 1.303767 0.260494 6 6 0 2.980077 0.470575 0.413404 7 1 0 3.728617 -1.551041 0.267650 8 1 0 1.553669 -2.497356 -0.454473 9 6 0 -0.494964 1.743196 -0.381518 10 1 0 1.963718 2.366883 0.481359 11 1 0 3.931021 0.884077 0.743858 12 8 0 -1.815559 1.193300 -0.336771 13 16 0 -2.140686 -0.392773 0.075503 14 8 0 -1.904050 -0.654288 1.490770 15 1 0 -0.437487 2.202751 -1.391520 16 1 0 -0.504174 2.544880 0.386289 17 6 0 -0.774703 -1.168670 -0.867624 18 1 0 -0.950313 -0.978959 -1.944107 19 1 0 -0.813587 -2.264798 -0.735740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112634 0.7717159 0.6464245 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 343.9590241343 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001809 -0.000005 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773083941835E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 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 0.000186860 -0.000135147 -0.000059875 2 6 -0.000088615 -0.000107874 -0.000053039 3 6 0.000009673 0.000396965 -0.000248174 4 6 0.000219724 -0.000412404 0.000646400 5 6 -0.000201225 0.000163652 0.000038408 6 6 0.000144058 0.000070052 -0.000149888 7 1 0.000006718 -0.000029766 -0.000069053 8 1 0.000004830 0.000014127 0.000027909 9 6 -0.000303186 0.000029008 -0.000635677 10 1 -0.000017249 0.000036884 0.000086942 11 1 -0.000000216 -0.000025510 -0.000030977 12 8 0.000352097 0.000334258 0.001082117 13 16 0.000080931 -0.000042619 -0.000262079 14 8 -0.000342053 -0.000616890 -0.000388940 15 1 0.000091551 0.000376627 0.000215593 16 1 -0.000252449 0.000002856 -0.000436850 17 6 0.000207153 0.000071828 0.000188029 18 1 -0.000083835 -0.000021088 0.000036167 19 1 -0.000014769 -0.000104958 0.000012985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082117 RMS 0.000273163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656238 RMS 0.000198826 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2002D-01 7.2569D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08799 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17561 Eigenvalues --- 0.21597 0.21999 0.22249 0.22765 0.23695 Eigenvalues --- 0.24583 0.26294 0.31468 0.32516 0.32996 Eigenvalues --- 0.33138 0.33389 0.34861 0.34913 0.34989 Eigenvalues --- 0.35000 0.35186 0.39261 0.40625 0.41461 Eigenvalues --- 0.43606 0.44814 0.45441 0.45816 0.47087 Eigenvalues --- 0.94772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41927882D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80966 9.21885 -2.67869 -2.77004 1.03953 Iteration 1 RMS(Cart)= 0.05446337 RMS(Int)= 0.00242586 Iteration 2 RMS(Cart)= 0.00271261 RMS(Int)= 0.00101266 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00101266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00118 -0.00089 -0.00276 2.83474 R10 2.63639 -0.00011 0.00127 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 2.70459 0.00047 0.00479 -0.00171 0.00257 2.70716 R14 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R15 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09754 R16 3.15720 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R17 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75497 R18 3.46259 -0.00015 0.00649 -0.00196 0.00524 3.46783 R19 2.09209 0.00001 -0.00161 0.00055 -0.00107 2.09103 R20 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08637 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09444 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A8 2.09559 -0.00022 0.00852 -0.00027 0.01019 2.10578 A9 2.10035 0.00017 -0.00962 0.00018 -0.01164 2.08871 A10 2.08531 -0.00001 0.00074 0.00024 0.00165 2.08696 A11 2.13799 0.00035 -0.01389 0.00207 -0.01503 2.12296 A12 2.05954 -0.00034 0.01317 -0.00239 0.01330 2.07284 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 2.03637 -0.00035 -0.00450 -0.00017 -0.00949 2.02688 A20 1.92851 0.00028 0.00033 0.00034 0.00175 1.93026 A21 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A22 1.80808 0.00004 0.01137 -0.00172 0.01082 1.81890 A23 1.82161 0.00029 -0.01344 0.00258 -0.00897 1.81264 A24 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A25 2.15559 -0.00026 0.01209 -0.00191 0.00486 2.16046 A26 1.95852 0.00028 0.00571 -0.00043 0.00565 1.96417 A27 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A28 1.87818 -0.00053 -0.00390 0.00017 -0.00352 1.87466 A29 1.91490 -0.00040 -0.01540 0.00036 -0.01610 1.89880 A30 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A31 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A32 1.88564 0.00034 0.00103 0.00220 0.00318 1.88882 A33 1.90972 -0.00001 0.00287 -0.00100 0.00255 1.91226 A34 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 D1 0.01443 -0.00013 -0.00141 0.00002 -0.00129 0.01313 D2 -3.12437 -0.00003 0.00049 -0.00058 0.00000 -3.12437 D3 -3.13320 -0.00011 -0.00103 -0.00060 -0.00160 -3.13480 D4 0.01118 0.00000 0.00087 -0.00121 -0.00030 0.01088 D5 -0.00447 0.00004 0.00236 -0.00088 0.00148 -0.00299 D6 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13241 D7 -3.14003 0.00002 0.00197 -0.00025 0.00179 -3.13824 D8 -0.00401 0.00001 0.00121 -0.00003 0.00118 -0.00284 D9 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13870 0.00015 0.00820 -0.00167 0.00676 -3.13194 D11 3.13278 -0.00003 -0.00371 0.00124 -0.00256 3.13022 D12 0.00010 0.00005 0.00630 -0.00106 0.00546 0.00556 D13 -0.01217 0.00007 0.00400 -0.00044 0.00357 -0.00860 D14 3.10082 0.00020 0.00405 -0.00372 0.00070 3.10151 D15 3.12049 -0.00001 -0.00608 0.00186 -0.00425 3.11623 D16 -0.04971 0.00012 -0.00603 -0.00141 -0.00713 -0.05684 D17 2.42465 -0.00032 -0.07409 0.00814 -0.06528 2.35937 D18 -1.77633 -0.00011 -0.07859 0.01041 -0.06827 -1.84460 D19 0.29690 -0.00008 -0.07001 0.00957 -0.06024 0.23666 D20 -0.70796 -0.00024 -0.06398 0.00582 -0.05733 -0.76529 D21 1.37425 -0.00003 -0.06848 0.00809 -0.06032 1.31392 D22 -2.83571 0.00000 -0.05989 0.00726 -0.05229 -2.88800 D23 0.02220 -0.00016 -0.00312 -0.00041 -0.00342 0.01879 D24 -3.11955 -0.00003 -0.00142 -0.00075 -0.00206 -3.12161 D25 -3.09206 -0.00030 -0.00257 0.00265 -0.00017 -3.09223 D26 0.04937 -0.00017 -0.00087 0.00230 0.00119 0.05056 D27 0.41792 -0.00003 0.13815 -0.01357 0.12373 0.54165 D28 -1.64062 -0.00005 0.12599 -0.01145 0.11474 -1.52588 D29 2.51317 -0.00010 0.12182 -0.01143 0.10940 2.62257 D30 -2.75188 0.00011 0.13795 -0.01675 0.12070 -2.63118 D31 1.47276 0.00009 0.12579 -0.01464 0.11171 1.58448 D32 -0.65663 0.00004 0.12162 -0.01462 0.10637 -0.55026 D33 -0.01393 0.00010 -0.00009 0.00108 0.00089 -0.01304 D34 3.13324 0.00011 0.00067 0.00086 0.00150 3.13474 D35 3.12783 -0.00002 -0.00179 0.00142 -0.00047 3.12736 D36 -0.00818 -0.00001 -0.00103 0.00120 0.00014 -0.00804 D37 0.10825 0.00002 -0.18936 0.02360 -0.16568 -0.05743 D38 2.23133 0.00020 -0.18313 0.02265 -0.16116 2.07017 D39 -2.05540 0.00033 -0.18421 0.02364 -0.16050 -2.21590 D40 1.22838 -0.00058 0.10969 -0.01822 0.09137 1.31975 D41 -0.73560 -0.00019 0.10938 -0.01728 0.09297 -0.64263 D42 0.99452 0.00021 0.02116 0.00199 0.02227 1.01679 D43 -1.11856 0.00016 0.02177 0.00176 0.02330 -1.09526 D44 -3.13123 0.00004 0.01868 0.00080 0.01902 -3.11221 D45 -1.03372 -0.00004 0.01368 0.00324 0.01667 -1.01705 D46 3.13639 -0.00009 0.01429 0.00301 0.01769 -3.12910 D47 1.12372 -0.00021 0.01119 0.00206 0.01341 1.13713 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195080 0.001800 NO RMS Displacement 0.054665 0.001200 NO Predicted change in Energy=-1.653346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031645 -0.225346 0.014923 2 6 0 0.204870 -0.551773 0.573103 3 6 0 1.261051 0.373513 0.545367 4 6 0 1.069776 1.631190 -0.056895 5 6 0 -0.171506 1.941882 -0.631999 6 6 0 -1.220576 1.022352 -0.590318 7 1 0 -1.848641 -0.944797 0.045217 8 1 0 0.352230 -1.529341 1.028532 9 6 0 2.150531 2.671433 -0.066695 10 1 0 -0.319978 2.906670 -1.116203 11 1 0 -2.182525 1.273441 -1.033180 12 8 0 3.496722 2.182405 -0.096161 13 16 0 3.897629 0.562288 -0.039517 14 8 0 3.657832 -0.117353 -1.306780 15 1 0 2.105321 3.290585 0.854500 16 1 0 2.088286 3.332416 -0.956221 17 6 0 2.584071 0.030007 1.126168 18 1 0 2.745922 0.548702 2.090095 19 1 0 2.688377 -1.049516 1.332798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.428262 1.404436 0.000000 4 C 2.804970 2.431108 1.407501 0.000000 5 C 2.419758 2.795039 2.428619 1.402874 0.000000 6 C 1.399558 2.421428 2.805217 2.429184 1.395644 7 H 1.089040 2.156395 3.414421 3.894008 3.406511 8 H 2.154742 1.088471 2.163390 3.417891 3.883433 9 C 4.303980 3.818900 2.538944 1.500078 2.498734 10 H 3.405208 3.884591 3.417214 2.163423 1.089639 11 H 2.160881 3.407522 3.893571 3.414466 2.156840 12 O 5.129885 4.331274 2.946503 2.489066 3.714952 13 S 4.992101 3.905496 2.707262 3.023178 4.337300 14 O 4.873372 3.955455 3.068543 3.364171 4.399955 15 H 4.786149 4.295883 3.052486 2.157913 3.035230 16 H 4.830607 4.579629 3.419677 2.177227 2.673081 17 C 3.791236 2.510965 1.485163 2.501303 3.786769 18 H 4.378984 3.157412 2.149818 2.931009 4.226361 19 H 4.031701 2.644369 2.163866 3.425974 4.581246 6 7 8 9 10 6 C 0.000000 7 H 2.160566 0.000000 8 H 3.406689 2.480409 0.000000 9 C 3.789197 5.392868 4.698927 0.000000 10 H 2.153668 4.303430 4.972921 2.694479 0.000000 11 H 1.088356 2.488975 4.304790 4.654445 2.478591 12 O 4.882911 6.194537 4.992978 1.432566 4.016497 13 S 5.168274 5.941220 4.252704 2.738901 4.944045 14 O 5.060742 5.730079 4.286536 3.403982 5.000400 15 H 4.277145 5.850403 5.131794 1.110853 3.148513 16 H 4.052018 5.898883 5.530805 1.109968 2.450834 17 C 4.290269 4.665579 2.724374 2.930531 4.662287 18 H 4.810620 5.246148 3.342893 3.084189 5.023953 19 H 4.823994 4.717346 2.404245 4.011648 5.540687 11 12 13 14 15 11 H 0.000000 12 O 5.827356 0.000000 13 S 6.201724 1.669944 0.000000 14 O 6.009903 2.603928 1.457865 0.000000 15 H 5.100768 2.016883 3.384558 4.323825 0.000000 16 H 4.741849 2.011447 3.433318 3.806214 1.811284 17 C 5.378601 2.638151 1.835096 2.663439 3.306717 18 H 5.879599 2.830619 2.421128 3.579660 3.074897 19 H 5.892339 3.625005 2.437919 2.962455 4.405133 16 17 18 19 16 H 0.000000 17 C 3.935486 0.000000 18 H 4.178707 1.106524 0.000000 19 H 4.980064 1.104058 1.769494 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 2.839777 -0.909762 0.151106 2 6 0 1.621308 -1.424832 -0.292885 3 6 0 0.515942 -0.576676 -0.469625 4 6 0 0.639692 0.796820 -0.188104 5 6 0 1.863839 1.300933 0.275996 6 6 0 2.961744 0.454647 0.437938 7 1 0 3.694995 -1.571552 0.280122 8 1 0 1.526473 -2.489317 -0.499398 9 6 0 -0.496589 1.750850 -0.409296 10 1 0 1.960580 2.359969 0.513481 11 1 0 3.909838 0.854641 0.792397 12 8 0 -1.813753 1.212915 -0.242113 13 16 0 -2.125150 -0.392512 0.096046 14 8 0 -1.844309 -0.735725 1.484824 15 1 0 -0.488426 2.133190 -1.452245 16 1 0 -0.467948 2.607740 0.295649 17 6 0 -0.788032 -1.118268 -0.930098 18 1 0 -0.981229 -0.854445 -1.987202 19 1 0 -0.833480 -2.219828 -0.871402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871215 0.7813296 0.6543201 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 344.3129563745 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011109 -0.002674 0.000095 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772023085138E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 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 0.000193672 -0.000041123 -0.000045567 2 6 -0.000173932 -0.000198410 -0.000044995 3 6 0.000010866 -0.000124920 0.000177625 4 6 -0.000226905 0.000104021 0.000508294 5 6 -0.000388712 0.000121215 -0.000160764 6 6 0.000121477 0.000002149 -0.000083051 7 1 0.000014166 -0.000006966 -0.000049993 8 1 -0.000004160 0.000029183 0.000021709 9 6 -0.000168217 0.000375265 -0.000641575 10 1 -0.000016840 0.000012387 0.000069381 11 1 0.000009648 -0.000036406 -0.000022010 12 8 0.000682448 0.000673336 0.000608928 13 16 0.000180128 -0.000182323 0.000020789 14 8 -0.000239424 -0.000538351 -0.000419801 15 1 0.000085431 0.000263299 0.000138958 16 1 -0.000183546 0.000042241 -0.000276197 17 6 0.000284978 -0.000277800 0.000178242 18 1 -0.000125653 -0.000099241 -0.000001543 19 1 -0.000055426 -0.000117558 0.000021570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682448 RMS 0.000251535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908903 RMS 0.000208252 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06457 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23491 Eigenvalues --- 0.24445 0.24730 0.32347 0.32503 0.32885 Eigenvalues --- 0.33132 0.33205 0.34308 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37447 0.39721 0.41453 Eigenvalues --- 0.43782 0.45083 0.45795 0.46230 0.57824 Eigenvalues --- 0.92260 Eigenvalue 1 is 6.06D-05 Eigenvector: D37 D38 D39 D27 D30 1 -0.37900 -0.37387 -0.37104 0.27484 0.26481 D28 D31 D29 D32 D41 1 0.25740 0.24738 0.24433 0.23431 0.22862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94556397D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.134D+01 DidBck=T Rises=F En-DIIS coefs: 0.32688 0.00000 0.00000 0.00000 0.67312 Iteration 1 RMS(Cart)= 0.11439645 RMS(Int)= 0.24411039 Iteration 2 RMS(Cart)= 0.09671304 RMS(Int)= 0.17430955 Iteration 3 RMS(Cart)= 0.06956174 RMS(Int)= 0.11018018 Iteration 4 RMS(Cart)= 0.06654906 RMS(Int)= 0.05565759 Iteration 5 RMS(Cart)= 0.03828645 RMS(Int)= 0.03365999 Iteration 6 RMS(Cart)= 0.00718648 RMS(Int)= 0.03322954 Iteration 7 RMS(Cart)= 0.00024209 RMS(Int)= 0.03322914 Iteration 8 RMS(Cart)= 0.00001056 RMS(Int)= 0.03322914 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03322914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00047 0.01245 2.65723 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65979 0.00056 0.00063 -0.00391 -0.01117 2.64863 R7 2.80655 0.00011 0.00056 0.00526 0.03842 2.84497 R8 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R9 2.83474 0.00059 0.00091 0.01979 -0.00658 2.82816 R10 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.70716 0.00073 0.00190 -0.00973 -0.03731 2.66985 R14 2.09921 0.00026 0.00009 0.00284 0.00293 2.10214 R15 2.09754 0.00026 0.00046 0.00229 0.00275 2.10028 R16 3.15574 0.00091 0.00234 0.01819 0.00772 3.16346 R17 2.75497 0.00066 0.00102 0.01325 0.01427 2.76923 R18 3.46783 0.00014 0.00155 -0.03627 -0.00855 3.45928 R19 2.09103 -0.00007 -0.00071 0.00426 0.00356 2.09458 R20 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 A1 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00680 -0.00094 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A8 2.10578 -0.00018 -0.00027 -0.07538 -0.02859 2.07718 A9 2.08871 0.00019 -0.00003 0.08336 0.03778 2.12649 A10 2.08696 -0.00014 -0.00032 -0.01460 0.00983 2.09680 A11 2.12296 0.00025 0.00089 0.11959 0.01453 2.13749 A12 2.07284 -0.00011 -0.00038 -0.10406 -0.02405 2.04879 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A19 2.02688 -0.00027 -0.00110 0.08320 -0.08357 1.94331 A20 1.93026 0.00020 0.00248 -0.00355 0.05624 1.98650 A21 1.95820 -0.00013 -0.00141 -0.05643 -0.04087 1.91733 A22 1.81890 -0.00001 -0.00123 -0.08513 -0.02992 1.78898 A23 1.81264 0.00024 0.00098 0.06083 0.11157 1.92422 A24 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89969 A25 2.16046 -0.00031 -0.00169 -0.02444 -0.18472 1.97574 A26 1.96417 0.00011 0.00407 -0.02148 -0.00646 1.95771 A27 1.70228 0.00044 -0.00140 -0.01975 -0.11247 1.58981 A28 1.87466 -0.00040 -0.00252 0.01476 0.00173 1.87639 A29 1.89880 -0.00032 -0.00544 0.08492 0.05940 1.95819 A30 1.94180 -0.00001 0.00086 -0.03065 -0.03400 1.90780 A31 1.96438 0.00007 0.00092 -0.02680 -0.01186 1.95253 A32 1.88882 0.00024 0.00201 -0.01501 -0.00965 1.87917 A33 1.91226 0.00009 0.00203 -0.00914 0.00170 1.91396 A34 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 D1 0.01313 -0.00007 -0.00343 -0.01214 -0.01593 -0.00280 D2 -3.12437 0.00000 -0.00343 -0.01879 -0.02360 3.13521 D3 -3.13480 -0.00007 -0.00377 -0.00965 -0.01306 3.13532 D4 0.01088 0.00000 -0.00378 -0.01630 -0.02073 -0.00985 D5 -0.00299 0.00002 0.00217 0.00206 0.00493 0.00194 D6 3.13241 0.00000 0.00148 0.00524 0.00713 3.13954 D7 -3.13824 0.00002 0.00251 -0.00045 0.00205 -3.13619 D8 -0.00284 0.00000 0.00182 0.00273 0.00425 0.00142 D9 -0.00728 0.00005 0.00031 0.01082 0.01020 0.00292 D10 -3.13194 0.00016 0.00549 -0.03354 -0.03112 3.12013 D11 3.13022 -0.00002 0.00032 0.01748 0.01786 -3.13510 D12 0.00556 0.00008 0.00550 -0.02688 -0.02346 -0.01789 D13 -0.00860 0.00003 0.00404 0.00068 0.00640 -0.00220 D14 3.10151 0.00022 0.01348 0.03403 0.05402 -3.12765 D15 3.11623 -0.00008 -0.00110 0.04306 0.04826 -3.11869 D16 -0.05684 0.00011 0.00835 0.07641 0.09588 0.03904 D17 2.35937 -0.00013 -0.01493 0.38281 0.37827 2.73764 D18 -1.84460 -0.00004 -0.01539 0.39965 0.38229 -1.46231 D19 0.23666 -0.00007 -0.01432 0.35274 0.34137 0.57803 D20 -0.76529 -0.00002 -0.00975 0.33932 0.33626 -0.42902 D21 1.31392 0.00007 -0.01021 0.35616 0.34028 1.65421 D22 -2.88800 0.00004 -0.00914 0.30925 0.29937 -2.58863 D23 0.01879 -0.00008 -0.00532 -0.01067 -0.01740 0.00139 D24 -3.12161 0.00001 -0.00539 -0.01998 -0.02582 3.13576 D25 -3.09223 -0.00028 -0.01451 -0.04706 -0.06331 3.12765 D26 0.05056 -0.00018 -0.01458 -0.05638 -0.07173 -0.02117 D27 0.54165 -0.00015 -0.00569 -0.88045 -0.86995 -0.32830 D28 -1.52588 -0.00010 -0.00520 -0.82373 -0.81386 -2.33974 D29 2.62257 -0.00013 -0.00631 -0.78191 -0.81417 1.80840 D30 -2.63118 0.00004 0.00368 -0.84583 -0.82300 2.82901 D31 1.58448 0.00009 0.00417 -0.78911 -0.76691 0.81757 D32 -0.55026 0.00006 0.00306 -0.74729 -0.76721 -1.31747 D33 -0.01304 0.00006 0.00223 0.00934 0.01180 -0.00124 D34 3.13474 0.00008 0.00291 0.00617 0.00961 -3.13883 D35 3.12736 -0.00003 0.00229 0.01863 0.02020 -3.13562 D36 -0.00804 -0.00001 0.00298 0.01546 0.01801 0.00997 D37 -0.05743 0.00007 0.00676 1.21394 1.16501 1.10758 D38 2.07017 0.00015 0.00833 1.19705 1.16767 -3.04534 D39 -2.21590 0.00022 0.00850 1.18826 1.19075 -1.02515 D40 1.31975 -0.00030 -0.01097 -0.73229 -0.73187 0.58788 D41 -0.64263 -0.00011 -0.00870 -0.73223 -0.67943 -1.32206 D42 1.01679 0.00006 0.00881 -0.07739 -0.09909 0.91770 D43 -1.09526 0.00011 0.00978 -0.08139 -0.08697 -1.18222 D44 -3.11221 -0.00001 0.00771 -0.06128 -0.07227 3.09870 D45 -1.01705 -0.00012 0.00572 -0.05021 -0.04945 -1.06651 D46 -3.12910 -0.00007 0.00669 -0.05421 -0.03732 3.11676 D47 1.13713 -0.00019 0.00462 -0.03410 -0.02263 1.11450 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460954 0.001800 NO RMS Displacement 0.347953 0.001200 NO Predicted change in Energy=-8.120713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088995 -0.184192 0.113842 2 6 0 0.171932 -0.558717 0.578718 3 6 0 1.264845 0.326065 0.482082 4 6 0 1.069238 1.592678 -0.085272 5 6 0 -0.204192 1.968667 -0.552879 6 6 0 -1.279088 1.087821 -0.454568 7 1 0 -1.925999 -0.876447 0.187349 8 1 0 0.314040 -1.542352 1.023740 9 6 0 2.179920 2.583661 -0.240653 10 1 0 -0.352816 2.956638 -0.988335 11 1 0 -2.262023 1.380185 -0.819263 12 8 0 3.268201 2.273102 0.605083 13 16 0 3.987419 0.805585 0.242456 14 8 0 3.955248 0.513834 -1.193262 15 1 0 1.911058 3.613924 0.081396 16 1 0 2.512959 2.614285 -1.300562 17 6 0 2.603043 -0.104880 1.020625 18 1 0 2.640548 0.093239 2.110536 19 1 0 2.762408 -1.194336 0.905698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.436499 1.409481 0.000000 4 C 2.802656 2.423746 1.401592 0.000000 5 C 2.421197 2.794576 2.434617 1.407711 0.000000 6 C 1.406145 2.425743 2.815880 2.430205 1.393182 7 H 1.088667 2.157646 3.422628 3.891316 3.406938 8 H 2.154303 1.088933 2.165272 3.410079 3.883497 9 C 4.297962 3.818105 2.540954 1.496598 2.481873 10 H 3.409042 3.884423 3.420361 2.167521 1.089861 11 H 2.166553 3.411426 3.904288 3.417777 2.156836 12 O 5.026407 4.196043 2.796340 2.403123 3.673019 13 S 5.173605 4.065998 2.774846 3.040181 4.422095 14 O 5.257390 4.313207 3.174949 3.274232 4.452816 15 H 4.840150 4.547837 3.374634 2.195876 2.753808 16 H 4.775572 4.368071 3.157778 2.145913 2.891153 17 C 3.802590 2.512280 1.505495 2.541115 3.828327 18 H 4.239486 2.977512 2.144441 3.088511 4.324761 19 H 4.059647 2.687283 2.175721 3.408268 4.575233 6 7 8 9 10 6 C 0.000000 7 H 2.165387 0.000000 8 H 3.411929 2.482086 0.000000 9 C 3.774657 5.386474 4.701508 0.000000 10 H 2.152990 4.306934 4.973334 2.667000 0.000000 11 H 1.088412 2.493705 4.309754 4.638319 2.481706 12 O 4.817218 6.088831 4.843555 1.412824 4.014718 13 S 5.319925 6.148234 4.429100 2.581086 4.997951 14 O 5.317274 6.199034 4.733010 2.888501 4.956682 15 H 4.104325 5.907424 5.479567 1.112404 2.588720 16 H 4.174377 5.839815 5.245499 1.111423 2.902991 17 C 4.320842 4.669249 2.702938 2.999684 4.705944 18 H 4.788789 5.048988 3.044490 3.455788 5.173227 19 H 4.836554 4.753760 2.475793 3.990824 5.524723 11 12 13 14 15 11 H 0.000000 12 O 5.780090 0.000000 13 S 6.364978 1.674030 0.000000 14 O 6.288473 2.607892 1.465415 0.000000 15 H 4.818234 1.978355 3.496281 3.926069 0.000000 16 H 4.955311 2.078047 2.797559 2.550217 1.808693 17 C 5.409203 2.503978 1.830571 2.666938 3.897498 18 H 5.854499 2.722525 2.410648 3.580561 4.128533 19 H 5.903266 3.517005 2.437259 2.957422 4.952134 16 17 18 19 16 H 0.000000 17 C 3.576294 0.000000 18 H 4.243530 1.108406 0.000000 19 H 4.408561 1.107033 1.767579 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 2.950224 -0.833838 0.132975 2 6 0 1.719472 -1.441623 -0.116349 3 6 0 0.547599 -0.667686 -0.236227 4 6 0 0.633371 0.725126 -0.105152 5 6 0 1.876495 1.336218 0.145566 6 6 0 3.030008 0.563943 0.263692 7 1 0 3.849165 -1.440237 0.229831 8 1 0 1.662478 -2.523830 -0.222913 9 6 0 -0.564969 1.616484 -0.201423 10 1 0 1.939258 2.420048 0.241320 11 1 0 3.989448 1.038847 0.460111 12 8 0 -1.641546 0.963306 -0.842055 13 16 0 -2.200850 -0.369560 0.002354 14 8 0 -2.097689 -0.188384 1.452862 15 1 0 -0.409095 2.510868 -0.844248 16 1 0 -0.868063 1.952441 0.813726 17 6 0 -0.756589 -1.358629 -0.533223 18 1 0 -0.845599 -1.519349 -1.626296 19 1 0 -0.803783 -2.365175 -0.074792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709100 0.7488841 0.6345085 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 344.9080364285 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.074000 0.012283 -0.001791 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741245304378E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 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 0.001626004 0.003632703 -0.001393408 2 6 0.000103086 0.001009160 -0.000139964 3 6 0.006074809 -0.005827968 0.003651933 4 6 -0.009211388 0.001293115 -0.000801671 5 6 -0.000192925 -0.001983677 0.001281530 6 6 0.000839177 -0.004207814 0.001438313 7 1 0.000227101 0.000302824 0.000093840 8 1 -0.000107888 0.000212281 -0.000446622 9 6 -0.007646637 0.009646251 -0.003718881 10 1 0.000312891 -0.000550905 -0.000100042 11 1 0.000255953 -0.000260872 0.000313092 12 8 0.012282949 0.013988485 -0.000955457 13 16 0.002884144 -0.017490085 0.006921433 14 8 0.000724964 0.003122622 -0.000165680 15 1 -0.001897509 -0.001101987 -0.000216821 16 1 0.001490098 0.001374917 -0.001431515 17 6 -0.006450910 -0.004977003 -0.003260566 18 1 0.000082670 0.000599840 -0.000136583 19 1 -0.001396590 0.001218111 -0.000932929 ------------------------------------------------------------------- Cartesian Forces: Max 0.017490085 RMS 0.004579353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013988451 RMS 0.002964820 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51952. Iteration 1 RMS(Cart)= 0.09266889 RMS(Int)= 0.06914519 Iteration 2 RMS(Cart)= 0.06301211 RMS(Int)= 0.01332226 Iteration 3 RMS(Cart)= 0.01315001 RMS(Int)= 0.00615728 Iteration 4 RMS(Cart)= 0.00022384 RMS(Int)= 0.00615436 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00878 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65596 R7 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65806 R9 2.82816 0.00993 0.00485 0.00000 0.00923 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.66985 0.01394 0.01805 0.00000 0.02324 2.69309 R14 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R15 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R16 3.16346 0.01399 -0.00325 0.00000 -0.00230 3.16116 R17 2.76923 -0.00048 -0.00674 0.00000 -0.00674 2.76249 R18 3.45928 0.00131 0.00172 0.00000 -0.00211 3.45717 R19 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R20 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08972 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09275 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00088 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07718 -0.00436 0.00956 0.00000 0.00090 2.07809 A9 2.12649 0.00496 -0.01358 0.00000 -0.00492 2.12157 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01011 2.08668 A11 2.13749 0.00020 0.00026 0.00000 0.01862 2.15611 A12 2.04879 0.00230 0.00559 0.00000 -0.00843 2.04036 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00085 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.94331 -0.00358 0.04835 0.00000 0.07959 2.02290 A20 1.98650 0.00106 -0.03013 0.00000 -0.03835 1.94816 A21 1.91733 0.00012 0.01811 0.00000 0.01172 1.92905 A22 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A23 1.92422 0.00070 -0.05331 0.00000 -0.06283 1.86139 A24 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 A25 1.97574 0.00052 0.09344 0.00000 0.12700 2.10274 A26 1.95771 -0.00412 0.00042 0.00000 -0.00137 1.95633 A27 1.58981 0.00322 0.05780 0.00000 0.07459 1.66440 A28 1.87639 0.00013 0.00093 0.00000 0.00200 1.87839 A29 1.95819 0.00144 -0.02249 0.00000 -0.01894 1.93925 A30 1.90780 -0.00093 0.01484 0.00000 0.01539 1.92319 A31 1.95253 -0.00092 0.00381 0.00000 0.00152 1.95404 A32 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A33 1.91396 0.00049 -0.00221 0.00000 -0.00468 1.90928 A34 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 D1 -0.00280 0.00007 0.00895 0.00000 0.00888 0.00609 D2 3.13521 0.00022 0.01226 0.00000 0.01262 -3.13535 D3 3.13532 0.00003 0.00762 0.00000 0.00741 -3.14045 D4 -0.00985 0.00018 0.01093 0.00000 0.01115 0.00130 D5 0.00194 -0.00004 -0.00333 0.00000 -0.00361 -0.00167 D6 3.13954 -0.00008 -0.00416 0.00000 -0.00414 3.13540 D7 -3.13619 0.00000 -0.00199 0.00000 -0.00213 -3.13832 D8 0.00142 -0.00004 -0.00282 0.00000 -0.00267 -0.00125 D9 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00118 D10 3.12013 0.00016 0.01266 0.00000 0.01353 3.13366 D11 -3.13510 -0.00014 -0.00795 0.00000 -0.00782 3.14026 D12 -0.01789 0.00001 0.00935 0.00000 0.00980 -0.00809 D13 -0.00220 -0.00013 -0.00518 0.00000 -0.00585 -0.00804 D14 -3.12765 0.00082 -0.02843 0.00000 -0.03048 3.12506 D15 -3.11869 -0.00015 -0.02286 0.00000 -0.02402 3.14048 D16 0.03904 0.00080 -0.04611 0.00000 -0.04864 -0.00960 D17 2.73764 0.00076 -0.16260 0.00000 -0.16609 2.57155 D18 -1.46231 -0.00010 -0.16314 0.00000 -0.16332 -1.62564 D19 0.57803 -0.00027 -0.14606 0.00000 -0.14707 0.43096 D20 -0.42902 0.00084 -0.14491 0.00000 -0.14793 -0.57695 D21 1.65421 -0.00003 -0.14545 0.00000 -0.14516 1.50904 D22 -2.58863 -0.00020 -0.12836 0.00000 -0.12891 -2.71754 D23 0.00139 0.00016 0.01081 0.00000 0.01115 0.01254 D24 3.13576 0.00044 0.01448 0.00000 0.01438 -3.13305 D25 3.12765 -0.00075 0.03298 0.00000 0.03442 -3.12112 D26 -0.02117 -0.00047 0.03665 0.00000 0.03765 0.01648 D27 -0.32830 -0.00025 0.38768 0.00000 0.38724 0.05894 D28 -2.33974 -0.00124 0.36321 0.00000 0.36016 -1.97958 D29 1.80840 -0.00169 0.36614 0.00000 0.37047 2.17887 D30 2.82901 0.00071 0.36486 0.00000 0.36324 -3.09093 D31 0.81757 -0.00028 0.34039 0.00000 0.33616 1.15373 D32 -1.31747 -0.00073 0.34332 0.00000 0.34647 -0.97100 D33 -0.00124 -0.00008 -0.00659 0.00000 -0.00643 -0.00767 D34 -3.13883 -0.00004 -0.00577 0.00000 -0.00590 3.13845 D35 -3.13562 -0.00036 -0.01025 0.00000 -0.00966 3.13791 D36 0.00997 -0.00032 -0.00943 0.00000 -0.00913 0.00084 D37 1.10758 -0.00573 -0.51918 0.00000 -0.51444 0.59315 D38 -3.04534 -0.00500 -0.52291 0.00000 -0.51884 2.71901 D39 -1.02515 -0.00394 -0.53524 0.00000 -0.53738 -1.56253 D40 0.58788 0.00560 0.33276 0.00000 0.33133 0.91921 D41 -1.32206 0.00472 0.30468 0.00000 0.29546 -1.02661 D42 0.91770 -0.00278 0.03991 0.00000 0.04506 0.96275 D43 -1.18222 -0.00190 0.03308 0.00000 0.03511 -1.14711 D44 3.09870 -0.00257 0.02767 0.00000 0.03028 3.12898 D45 -1.06651 0.00043 0.01703 0.00000 0.01825 -1.04826 D46 3.11676 0.00131 0.01020 0.00000 0.00830 3.12506 D47 1.11450 0.00064 0.00479 0.00000 0.00347 1.11797 Item Value Threshold Converged? Maximum Force 0.013988 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.712344 0.001800 NO RMS Displacement 0.158776 0.001200 NO Predicted change in Energy=-3.819503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063842 -0.201815 0.074560 2 6 0 0.186908 -0.555484 0.578894 3 6 0 1.267791 0.344025 0.512651 4 6 0 1.077531 1.608735 -0.070162 5 6 0 -0.185122 1.952088 -0.586208 6 6 0 -1.251146 1.057296 -0.511744 7 1 0 -1.893682 -0.904401 0.131617 8 1 0 0.329713 -1.536797 1.028316 9 6 0 2.157883 2.646564 -0.171143 10 1 0 -0.334383 2.928766 -1.046051 11 1 0 -2.225170 1.333322 -0.911298 12 8 0 3.444448 2.253792 0.299446 13 16 0 3.966213 0.674140 0.124030 14 8 0 3.853780 0.208204 -1.257007 15 1 0 1.932741 3.534828 0.458352 16 1 0 2.289791 2.970126 -1.225484 17 6 0 2.588748 -0.067259 1.072619 18 1 0 2.679834 0.269356 2.124018 19 1 0 2.705710 -1.166727 1.091326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394207 0.000000 3 C 2.434416 1.407769 0.000000 4 C 2.807938 2.428648 1.405476 0.000000 5 C 2.418276 2.789944 2.429880 1.406587 0.000000 6 C 1.401497 2.420444 2.811260 2.433478 1.393773 7 H 1.088814 2.156537 3.420331 3.896752 3.404993 8 H 2.152632 1.088737 2.164115 3.414713 3.878667 9 C 4.307336 3.834111 2.561547 1.501481 2.478759 10 H 3.404177 3.879715 3.417221 2.165258 1.089787 11 H 2.162693 3.406814 3.899630 3.419239 2.156467 12 O 5.138605 4.310648 2.903532 2.480928 3.748225 13 S 5.105996 4.000252 2.746175 3.042312 4.401269 14 O 5.111183 4.171294 3.136475 3.328309 4.450149 15 H 4.805133 4.448945 3.259805 2.172681 2.842801 16 H 4.795642 4.484175 3.310892 2.158177 2.751413 17 C 3.788884 2.500192 1.492530 2.529562 3.811013 18 H 4.293879 3.046711 2.143815 3.029148 4.287760 19 H 4.021740 2.642076 2.164451 3.420996 4.571437 6 7 8 9 10 6 C 0.000000 7 H 2.162180 0.000000 8 H 3.405909 2.479411 0.000000 9 C 3.776673 5.395942 4.720320 0.000000 10 H 2.151358 4.302498 4.968428 2.656405 0.000000 11 H 1.088373 2.490976 4.304313 4.635038 2.477635 12 O 4.913068 6.204674 4.959979 1.425123 4.067618 13 S 5.269900 6.068790 4.350874 2.692144 4.994752 14 O 5.228445 6.016600 4.548272 3.162399 4.998666 15 H 4.149263 5.869840 5.349387 1.111740 2.787542 16 H 4.087368 5.861325 5.406837 1.110733 2.630626 17 C 4.303442 4.656014 2.695319 3.016194 4.691442 18 H 4.797988 5.124882 3.160035 3.345343 5.119307 19 H 4.813816 4.705769 2.405470 4.054027 5.530245 11 12 13 14 15 11 H 0.000000 12 O 5.870071 0.000000 13 S 6.311865 1.672814 0.000000 14 O 6.191852 2.602792 1.461849 0.000000 15 H 4.900080 1.987854 3.525665 4.207050 0.000000 16 H 4.812766 2.042494 3.146924 3.174156 1.811540 17 C 5.391786 2.591775 1.829454 2.665210 3.712506 18 H 5.865512 2.802086 2.412172 3.579556 3.741109 19 H 5.879994 3.587862 2.431732 2.953501 4.806533 16 17 18 19 16 H 0.000000 17 C 3.820519 0.000000 18 H 4.320354 1.107721 0.000000 19 H 4.759638 1.105830 1.769027 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 2.910458 -0.871318 0.138562 2 6 0 1.681535 -1.436756 -0.198841 3 6 0 0.536454 -0.630776 -0.343753 4 6 0 0.639964 0.756506 -0.143512 5 6 0 1.881751 1.316161 0.207542 6 6 0 3.011510 0.511379 0.343825 7 1 0 3.790390 -1.503325 0.247203 8 1 0 1.606077 -2.512062 -0.351716 9 6 0 -0.514531 1.704697 -0.293577 10 1 0 1.964186 2.390392 0.371459 11 1 0 3.968611 0.954202 0.612938 12 8 0 -1.775566 1.108827 -0.586334 13 16 0 -2.171893 -0.390176 0.041538 14 8 0 -1.999432 -0.441602 1.492266 15 1 0 -0.369239 2.394179 -1.153501 16 1 0 -0.651836 2.300961 0.633431 17 6 0 -0.759054 -1.271769 -0.715816 18 1 0 -0.894440 -1.250331 -1.815024 19 1 0 -0.791995 -2.337739 -0.423440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760907 0.7571955 0.6364764 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 343.8996687433 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 0.004440 -0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034190 -0.005759 0.001000 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776510444538E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 0.9977 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 0.000529821 0.000884990 -0.000443554 2 6 0.000024410 0.000318593 -0.000126169 3 6 0.001827205 -0.001042851 0.000614449 4 6 -0.001921466 -0.000574049 0.002072054 5 6 0.000023998 -0.000355160 0.000569604 6 6 0.000333791 -0.001155541 0.000252591 7 1 0.000068194 0.000080033 0.000028504 8 1 -0.000031532 0.000015543 -0.000135639 9 6 -0.000705433 0.001538029 -0.002173003 10 1 0.000105130 -0.000120300 -0.000074084 11 1 0.000077195 -0.000059367 0.000081033 12 8 0.002231342 0.003891345 0.000236007 13 16 -0.000532761 -0.004154158 0.001276892 14 8 0.000210933 0.000608821 -0.000109501 15 1 -0.000286222 -0.000197868 0.000246191 16 1 0.000354518 0.000423560 -0.000735458 17 6 -0.002007511 -0.000657234 -0.001300634 18 1 0.000069453 0.000291238 0.000070181 19 1 -0.000371065 0.000264376 -0.000349463 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154158 RMS 0.001120025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601913 RMS 0.000723666 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21731 0.22001 0.22684 0.23071 Eigenvalues --- 0.24279 0.24713 0.32492 0.32543 0.32889 Eigenvalues --- 0.33161 0.33229 0.34857 0.34902 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39554 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46435 0.50148 Eigenvalues --- 0.91977 RFO step: Lambda=-1.86051035D-04 EMin= 2.76868787D-04 Quartic linear search produced a step of -0.10386. Iteration 1 RMS(Cart)= 0.01815443 RMS(Int)= 0.00053641 Iteration 2 RMS(Cart)= 0.00028013 RMS(Int)= 0.00049192 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R5 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00601 2.81447 R8 2.65806 -0.00048 -0.00049 -0.00049 -0.00086 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.69309 0.00235 0.00119 0.00110 0.00274 2.69583 R14 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R15 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R16 3.16116 0.00360 -0.00041 0.00730 0.00703 3.16819 R17 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 R18 3.45717 -0.00032 0.00056 -0.00262 -0.00238 3.45479 R19 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R20 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08821 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08351 0.00015 0.00038 0.00000 0.00042 2.08393 A8 2.07809 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A9 2.12157 0.00085 -0.00220 0.00549 0.00391 2.12549 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00431 0.00380 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03775 A13 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 2.02290 -0.00096 0.00140 -0.00824 -0.00435 2.01855 A20 1.94816 -0.00011 -0.00204 0.00198 -0.00075 1.94740 A21 1.92905 0.00050 0.00240 -0.00052 0.00141 1.93046 A22 1.78857 0.00003 0.00203 -0.00393 -0.00272 1.78585 A23 1.86139 0.00054 -0.00413 0.00966 0.00474 1.86613 A24 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A25 2.10274 -0.00162 0.00549 -0.01726 -0.00904 2.09371 A26 1.95633 -0.00078 0.00023 -0.00445 -0.00438 1.95195 A27 1.66440 0.00129 0.00381 -0.00109 0.00410 1.66850 A28 1.87839 0.00017 -0.00002 0.00121 0.00126 1.87965 A29 1.93925 0.00004 -0.00253 0.00629 0.00403 1.94328 A30 1.92319 0.00011 0.00137 -0.00281 -0.00138 1.92180 A31 1.95404 -0.00040 0.00060 -0.00325 -0.00283 1.95121 A32 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88078 A33 1.90928 0.00027 0.00004 0.00034 0.00023 1.90951 A34 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 D1 0.00609 0.00001 0.00087 -0.00340 -0.00254 0.00355 D2 -3.13535 0.00015 0.00114 -0.00273 -0.00157 -3.13692 D3 -3.14045 -0.00003 0.00075 -0.00206 -0.00132 3.14141 D4 0.00130 0.00010 0.00103 -0.00139 -0.00035 0.00095 D5 -0.00167 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D6 3.13540 -0.00005 -0.00040 0.00130 0.00091 3.13631 D7 -3.13832 0.00001 -0.00018 0.00022 0.00003 -3.13829 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00118 0.00003 -0.00050 0.00108 0.00061 -0.00057 D10 3.13366 0.00030 0.00112 -0.00403 -0.00286 3.13081 D11 3.14026 -0.00010 -0.00078 0.00041 -0.00036 3.13990 D12 -0.00809 0.00016 0.00085 -0.00470 -0.00382 -0.01191 D13 -0.00804 -0.00005 -0.00043 0.00303 0.00257 -0.00547 D14 3.12506 0.00048 -0.00252 0.02380 0.02117 -3.13696 D15 3.14048 -0.00032 -0.00208 0.00831 0.00618 -3.13653 D16 -0.00960 0.00022 -0.00417 0.02909 0.02477 0.01517 D17 2.57155 0.00007 -0.01526 0.02816 0.01269 2.58425 D18 -1.62564 -0.00013 -0.01565 0.02733 0.01169 -1.61395 D19 0.43096 -0.00003 -0.01392 0.02549 0.01151 0.44248 D20 -0.57695 0.00034 -0.01361 0.02292 0.00913 -0.56782 D21 1.50904 0.00014 -0.01400 0.02209 0.00813 1.51717 D22 -2.71754 0.00024 -0.01227 0.02024 0.00795 -2.70959 D23 0.01254 0.00003 0.00100 -0.00489 -0.00387 0.00866 D24 -3.13305 0.00021 0.00140 0.00116 0.00254 -3.13051 D25 -3.12112 -0.00047 0.00302 -0.02434 -0.02122 3.14085 D26 0.01648 -0.00029 0.00342 -0.01829 -0.01481 0.00167 D27 0.05894 -0.00106 0.03728 -0.09075 -0.05351 0.00543 D28 -1.97958 -0.00035 0.03520 -0.08140 -0.04643 -2.02601 D29 2.17887 -0.00066 0.03472 -0.08435 -0.04927 2.12960 D30 -3.09093 -0.00055 0.03521 -0.07048 -0.03537 -3.12631 D31 1.15373 0.00016 0.03313 -0.06113 -0.02830 1.12543 D32 -0.97100 -0.00014 0.03265 -0.06408 -0.03113 -1.00214 D33 -0.00767 0.00000 -0.00065 0.00259 0.00196 -0.00571 D34 3.13845 0.00003 -0.00054 0.00284 0.00230 3.14075 D35 3.13791 -0.00018 -0.00105 -0.00344 -0.00445 3.13346 D36 0.00084 -0.00015 -0.00094 -0.00318 -0.00410 -0.00326 D37 0.59315 -0.00018 -0.05036 0.09267 0.04271 0.63585 D38 2.71901 -0.00084 -0.05065 0.08772 0.03745 2.75645 D39 -1.56253 -0.00060 -0.05119 0.09141 0.04014 -1.52239 D40 0.91921 0.00103 0.03211 -0.04153 -0.00953 0.90968 D41 -1.02661 0.00044 0.03022 -0.04120 -0.01171 -1.03831 D42 0.96275 -0.00001 0.00330 -0.01755 -0.01382 0.94893 D43 -1.14711 -0.00002 0.00297 -0.01634 -0.01318 -1.16029 D44 3.12898 -0.00030 0.00239 -0.01713 -0.01450 3.11448 D45 -1.04826 0.00028 0.00151 -0.01263 -0.01104 -1.05930 D46 3.12506 0.00027 0.00118 -0.01142 -0.01039 3.11467 D47 1.11797 -0.00001 0.00060 -0.01221 -0.01171 1.10625 Item Value Threshold Converged? Maximum Force 0.003602 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085762 0.001800 NO RMS Displacement 0.018137 0.001200 NO Predicted change in Energy=-9.242717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063467 -0.202126 0.075120 2 6 0 0.188123 -0.556531 0.574532 3 6 0 1.267737 0.344037 0.511092 4 6 0 1.075715 1.611163 -0.063191 5 6 0 -0.189248 1.956526 -0.570927 6 6 0 -1.253787 1.060150 -0.500730 7 1 0 -1.892031 -0.906310 0.128960 8 1 0 0.333066 -1.540425 1.017483 9 6 0 2.159889 2.645304 -0.186616 10 1 0 -0.339731 2.934835 -1.026694 11 1 0 -2.229059 1.337560 -0.895968 12 8 0 3.438234 2.263235 0.318320 13 16 0 3.968474 0.682224 0.145093 14 8 0 3.877448 0.226853 -1.241270 15 1 0 1.929512 3.552805 0.412969 16 1 0 2.305381 2.934743 -1.250288 17 6 0 2.583875 -0.072591 1.069990 18 1 0 2.668101 0.249330 2.126923 19 1 0 2.699516 -1.172022 1.071935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433696 1.407342 0.000000 4 C 2.807712 2.427634 1.404380 0.000000 5 C 2.416902 2.787462 2.427693 1.406130 0.000000 6 C 1.400416 2.418461 2.809748 2.433441 1.393436 7 H 1.088712 2.155904 3.419580 3.896423 3.403696 8 H 2.151603 1.088697 2.163616 3.413487 3.876148 9 C 4.308873 3.836529 2.564871 1.503368 2.478013 10 H 3.402691 3.877137 3.414817 2.164239 1.089705 11 H 2.161538 3.404809 3.898011 3.419051 2.156294 12 O 5.138332 4.310446 2.903712 2.480372 3.747459 13 S 5.109540 4.001248 2.746326 3.045385 4.407174 14 O 5.131232 4.185922 3.145647 3.339744 4.469803 15 H 4.813686 4.466003 3.277769 2.173861 2.829364 16 H 4.790176 4.472331 3.300140 2.161745 2.764346 17 C 3.782810 2.493853 1.489351 2.528572 3.807904 18 H 4.282325 3.034735 2.140304 3.030987 4.284548 19 H 4.011781 2.633122 2.159392 3.416338 4.564183 6 7 8 9 10 6 C 0.000000 7 H 2.161210 0.000000 8 H 3.403830 2.478433 0.000000 9 C 3.776846 5.397370 4.723078 0.000000 10 H 2.150949 4.301112 4.965809 2.652858 0.000000 11 H 1.088267 2.489783 4.302159 4.634246 2.477486 12 O 4.912567 6.204321 4.959710 1.426570 4.066095 13 S 5.275597 6.072003 4.349416 2.689739 5.000797 14 O 5.250938 6.037257 4.559372 3.148207 5.016354 15 H 4.145066 5.879504 5.371692 1.111815 2.757532 16 H 4.091896 5.854424 5.390727 1.111908 2.654546 17 C 4.298595 4.649125 2.687645 3.024199 4.689154 18 H 4.789906 5.110985 3.144276 3.369189 5.119012 19 H 4.804631 4.694903 2.395574 4.055506 5.523363 11 12 13 14 15 11 H 0.000000 12 O 5.869376 0.000000 13 S 6.318441 1.676532 0.000000 14 O 6.216296 2.602322 1.462070 0.000000 15 H 4.890229 1.987005 3.531198 4.194391 0.000000 16 H 4.820548 2.048123 3.128387 3.131157 1.813753 17 C 5.386822 2.598273 1.828195 2.665505 3.742107 18 H 5.856987 2.814243 2.409568 3.578791 3.794219 19 H 5.870392 3.593694 2.430539 2.948778 4.832301 16 17 18 19 16 H 0.000000 17 C 3.808583 0.000000 18 H 4.329961 1.108077 0.000000 19 H 4.734298 1.105498 1.770375 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 2.912601 -0.871013 0.141828 2 6 0 1.682913 -1.436984 -0.188385 3 6 0 0.538123 -0.631659 -0.335082 4 6 0 0.642278 0.755865 -0.144790 5 6 0 1.886156 1.316442 0.195391 6 6 0 3.015466 0.512190 0.335043 7 1 0 3.792097 -1.502992 0.253100 8 1 0 1.606241 -2.513243 -0.333462 9 6 0 -0.516266 1.705586 -0.270963 10 1 0 1.969031 2.391337 0.354100 11 1 0 3.973690 0.956113 0.597841 12 8 0 -1.770583 1.109735 -0.597693 13 16 0 -2.173185 -0.391683 0.030334 14 8 0 -2.020524 -0.431943 1.483855 15 1 0 -0.368517 2.421822 -1.108406 16 1 0 -0.663327 2.271339 0.674890 17 6 0 -0.752222 -1.278359 -0.702445 18 1 0 -0.881431 -1.272854 -1.802949 19 1 0 -0.782262 -2.339337 -0.393336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821398 0.7561017 0.6347081 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 343.8680444338 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000950 0.000909 0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777923546615E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 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 -0.000113980 0.000213767 -0.000174305 2 6 -0.000183048 -0.000351166 0.000160951 3 6 0.000732249 -0.000683531 0.000560454 4 6 -0.000921933 0.000628498 0.000426946 5 6 -0.000105798 0.000102812 -0.000059922 6 6 -0.000173578 -0.000361807 -0.000013995 7 1 -0.000014227 -0.000036226 0.000006042 8 1 -0.000023827 -0.000089154 -0.000086099 9 6 -0.000376240 0.000754899 -0.001043725 10 1 -0.000023932 0.000042034 0.000024619 11 1 -0.000013911 0.000038915 0.000031975 12 8 0.001142597 0.002959652 -0.000399492 13 16 0.000028713 -0.003188790 0.001152128 14 8 0.000064038 0.000625679 -0.000074451 15 1 -0.000242906 -0.000153604 0.000000486 16 1 0.000219890 -0.000017978 0.000058103 17 6 -0.000163618 -0.000510246 -0.000619422 18 1 0.000137179 0.000131184 0.000222634 19 1 0.000032332 -0.000104938 -0.000172928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188790 RMS 0.000701908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628818 RMS 0.000419135 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6069D-01 4.1781D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19911 0.21149 0.22000 0.22702 0.22967 Eigenvalues --- 0.24433 0.24701 0.31926 0.32501 0.32654 Eigenvalues --- 0.33169 0.33298 0.33801 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37184 0.39713 0.41563 Eigenvalues --- 0.42612 0.44729 0.45814 0.46175 0.54856 Eigenvalues --- 0.91975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56790741D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98095 -0.98095 Iteration 1 RMS(Cart)= 0.03860193 RMS(Int)= 0.00097447 Iteration 2 RMS(Cart)= 0.00116957 RMS(Int)= 0.00030944 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00030944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00043 2.64597 R3 2.05737 0.00003 -0.00019 0.00038 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00236 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00203 0.00239 0.00010 2.65399 R7 2.81447 -0.00014 -0.00589 0.00398 -0.00175 2.81272 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00077 0.00396 2.84491 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.69583 0.00131 0.00268 0.00099 0.00350 2.69932 R14 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10127 R15 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R16 3.16819 0.00263 0.00689 0.00767 0.01466 3.18285 R17 2.76291 -0.00013 0.00041 0.00006 0.00047 2.76338 R18 3.45479 -0.00019 -0.00233 -0.00301 -0.00507 3.44972 R19 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R20 2.08909 0.00011 -0.00062 0.00146 0.00084 2.08993 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00113 2.08783 A6 2.08807 0.00005 -0.00013 0.00021 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00105 2.08288 A8 2.07372 -0.00019 -0.00428 -0.00148 -0.00516 2.06856 A9 2.12549 0.00034 0.00384 0.00300 0.00615 2.13163 A10 2.08549 -0.00025 -0.00117 0.00064 -0.00034 2.08515 A11 2.15991 0.00020 0.00372 0.00139 0.00379 2.16370 A12 2.03775 0.00005 -0.00256 -0.00206 -0.00386 2.03388 A13 2.10724 0.00010 0.00093 0.00041 0.00113 2.10837 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00043 2.08601 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 2.01855 -0.00016 -0.00427 -0.00051 -0.00635 2.01220 A20 1.94740 -0.00012 -0.00074 -0.00009 -0.00035 1.94706 A21 1.93046 0.00011 0.00139 -0.00248 -0.00087 1.92960 A22 1.78585 -0.00002 -0.00266 0.00131 -0.00095 1.78490 A23 1.86613 0.00013 0.00465 0.00070 0.00591 1.87204 A24 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A25 2.09371 -0.00079 -0.00887 -0.00627 -0.01617 2.07753 A26 1.95195 -0.00077 -0.00430 -0.01033 -0.01443 1.93752 A27 1.66850 0.00082 0.00402 0.00525 0.00858 1.67708 A28 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A29 1.94328 0.00000 0.00395 0.00702 0.01059 1.95387 A30 1.92180 0.00011 -0.00136 -0.00054 -0.00176 1.92004 A31 1.95121 -0.00003 -0.00278 0.00021 -0.00248 1.94873 A32 1.88078 -0.00022 -0.00211 -0.00346 -0.00559 1.87519 A33 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A34 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 D1 0.00355 0.00003 -0.00249 -0.00167 -0.00414 -0.00059 D2 -3.13692 0.00010 -0.00154 0.00077 -0.00075 -3.13767 D3 3.14141 0.00000 -0.00129 -0.00039 -0.00167 3.13974 D4 0.00095 0.00007 -0.00034 0.00206 0.00172 0.00267 D5 -0.00042 0.00001 0.00123 0.00375 0.00498 0.00456 D6 3.13631 -0.00001 0.00089 0.00353 0.00441 3.14072 D7 -3.13829 0.00004 0.00003 0.00246 0.00251 -3.13578 D8 -0.00156 0.00003 -0.00030 0.00224 0.00194 0.00038 D9 -0.00057 -0.00003 0.00060 -0.00302 -0.00246 -0.00302 D10 3.13081 0.00016 -0.00280 -0.00455 -0.00729 3.12352 D11 3.13990 -0.00010 -0.00035 -0.00547 -0.00585 3.13405 D12 -0.01191 0.00009 -0.00375 -0.00699 -0.01068 -0.02259 D13 -0.00547 -0.00001 0.00253 0.00559 0.00813 0.00266 D14 -3.13696 0.00025 0.02077 0.01048 0.03143 -3.10553 D15 -3.13653 -0.00020 0.00606 0.00719 0.01322 -3.12331 D16 0.01517 0.00006 0.02430 0.01208 0.03651 0.05168 D17 2.58425 0.00012 0.01245 0.02208 0.03474 2.61898 D18 -1.61395 -0.00008 0.01147 0.02190 0.03338 -1.58057 D19 0.44248 0.00006 0.01129 0.02158 0.03297 0.47544 D20 -0.56782 0.00032 0.00896 0.02048 0.02972 -0.53810 D21 1.51717 0.00012 0.00797 0.02031 0.02836 1.54553 D22 -2.70959 0.00026 0.00780 0.01999 0.02795 -2.68164 D23 0.00866 0.00005 -0.00380 -0.00356 -0.00737 0.00130 D24 -3.13051 0.00004 0.00249 -0.00483 -0.00234 -3.13285 D25 3.14085 -0.00019 -0.02082 -0.00809 -0.02892 3.11193 D26 0.00167 -0.00020 -0.01452 -0.00936 -0.02389 -0.02222 D27 0.00543 -0.00057 -0.05249 -0.04396 -0.09654 -0.09110 D28 -2.02601 -0.00035 -0.04555 -0.04526 -0.09076 -2.11677 D29 2.12960 -0.00042 -0.04833 -0.04538 -0.09404 2.03556 D30 -3.12631 -0.00032 -0.03470 -0.03921 -0.07389 3.08299 D31 1.12543 -0.00010 -0.02776 -0.04051 -0.06811 1.05732 D32 -1.00214 -0.00017 -0.03054 -0.04063 -0.07139 -1.07352 D33 -0.00571 -0.00005 0.00192 -0.00112 0.00078 -0.00493 D34 3.14075 -0.00003 0.00226 -0.00091 0.00135 -3.14109 D35 3.13346 -0.00005 -0.00436 0.00014 -0.00424 3.12923 D36 -0.00326 -0.00003 -0.00402 0.00036 -0.00367 -0.00693 D37 0.63585 -0.00027 0.04189 0.03611 0.07756 0.71342 D38 2.75645 -0.00051 0.03673 0.03664 0.07301 2.82946 D39 -1.52239 -0.00041 0.03937 0.03915 0.07846 -1.44393 D40 0.90968 0.00071 -0.00935 -0.00490 -0.01421 0.89548 D41 -1.03831 0.00032 -0.01148 -0.00568 -0.01675 -1.05506 D42 0.94893 -0.00023 -0.01356 -0.02198 -0.03558 0.91335 D43 -1.16029 -0.00023 -0.01292 -0.02334 -0.03619 -1.19648 D44 3.11448 -0.00023 -0.01422 -0.01947 -0.03371 3.08077 D45 -1.05930 0.00023 -0.01083 -0.01315 -0.02397 -1.08326 D46 3.11467 0.00024 -0.01019 -0.01451 -0.02457 3.09010 D47 1.10625 0.00023 -0.01149 -0.01065 -0.02209 1.08416 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179761 0.001800 NO RMS Displacement 0.038515 0.001200 NO Predicted change in Energy=-1.000450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068438 -0.200417 0.079095 2 6 0 0.186384 -0.559479 0.567316 3 6 0 1.267351 0.341564 0.506057 4 6 0 1.072367 1.612951 -0.057843 5 6 0 -0.198055 1.965080 -0.548016 6 6 0 -1.263174 1.068890 -0.478992 7 1 0 -1.896349 -0.905728 0.130130 8 1 0 0.333742 -1.549079 0.997069 9 6 0 2.162582 2.638921 -0.216715 10 1 0 -0.351126 2.947769 -0.993723 11 1 0 -2.241695 1.352206 -0.861942 12 8 0 3.422120 2.284695 0.356412 13 16 0 3.978538 0.703336 0.193523 14 8 0 3.935890 0.273790 -1.203633 15 1 0 1.916756 3.582447 0.317843 16 1 0 2.339478 2.857480 -1.293038 17 6 0 2.580161 -0.084533 1.063179 18 1 0 2.649735 0.202084 2.132719 19 1 0 2.701480 -1.183217 1.027289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.435560 1.408589 0.000000 4 C 2.808933 2.428012 1.404431 0.000000 5 C 2.416652 2.786603 2.427816 1.406498 0.000000 6 C 1.400186 2.418174 2.811207 2.434774 1.393700 7 H 1.088810 2.156107 3.421412 3.897738 3.403766 8 H 2.151203 1.088903 2.165006 3.414212 3.875488 9 C 4.311477 3.840550 2.569375 1.505464 2.477182 10 H 3.402432 3.876409 3.414837 2.164242 1.089845 11 H 2.161647 3.404832 3.899516 3.420171 2.156531 12 O 5.139824 4.313211 2.905370 2.478746 3.745105 13 S 5.128531 4.014331 2.753015 3.055555 4.425586 14 O 5.187829 4.229586 3.169974 3.362433 4.514399 15 H 4.824773 4.495773 3.310661 2.175556 2.799646 16 H 4.779892 4.446610 3.273535 2.163360 2.791148 17 C 3.780758 2.490306 1.488427 2.532111 3.809902 18 H 4.266636 3.016382 2.139268 3.045848 4.290035 19 H 4.009645 2.631793 2.157166 3.413221 4.560775 6 7 8 9 10 6 C 0.000000 7 H 2.161263 0.000000 8 H 3.403331 2.477658 0.000000 9 C 3.777512 5.399978 4.728348 0.000000 10 H 2.151038 4.301186 4.965273 2.649124 0.000000 11 H 1.088311 2.490329 4.301889 4.633531 2.477385 12 O 4.912032 6.206135 4.964508 1.428421 4.062009 13 S 5.297306 6.091585 4.359312 2.685606 5.019266 14 O 5.309196 6.097967 4.597980 3.116484 5.056949 15 H 4.130965 5.892260 5.412933 1.111946 2.695610 16 H 4.103758 5.842035 5.355869 1.112444 2.708707 17 C 4.298826 4.645868 2.682474 3.038042 4.692350 18 H 4.783643 5.089645 3.117707 3.419843 5.130164 19 H 4.802015 4.692752 2.396028 4.055453 5.519777 11 12 13 14 15 11 H 0.000000 12 O 5.867940 0.000000 13 S 6.342423 1.684289 0.000000 14 O 6.280310 2.596428 1.462318 0.000000 15 H 4.864008 1.987906 3.543400 4.164013 0.000000 16 H 4.841367 2.054478 3.088158 3.038417 1.816372 17 C 5.387078 2.611830 1.825512 2.665490 3.800313 18 H 5.849517 2.844136 2.403633 3.576392 3.906134 19 H 5.867925 3.604970 2.425927 2.936605 4.881666 16 17 18 19 16 H 0.000000 17 C 3.776920 0.000000 18 H 4.345479 1.109461 0.000000 19 H 4.673563 1.105945 1.773052 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 2.923347 -0.870081 0.146206 2 6 0 1.690471 -1.440542 -0.164363 3 6 0 0.542694 -0.637548 -0.312456 4 6 0 0.648277 0.752286 -0.140291 5 6 0 1.897298 1.317769 0.173418 6 6 0 3.028717 0.516088 0.313401 7 1 0 3.803547 -1.500802 0.259984 8 1 0 1.612891 -2.519413 -0.289784 9 6 0 -0.516480 1.701896 -0.229766 10 1 0 1.981483 2.394986 0.315825 11 1 0 3.989910 0.964745 0.556785 12 8 0 -1.756362 1.111502 -0.622848 13 16 0 -2.180956 -0.392586 0.005060 14 8 0 -2.072574 -0.401546 1.463329 15 1 0 -0.358900 2.468489 -1.019658 16 1 0 -0.685871 2.205510 0.747583 17 6 0 -0.744179 -1.295808 -0.667515 18 1 0 -0.860576 -1.331879 -1.770264 19 1 0 -0.776571 -2.344265 -0.317085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973234 0.7513035 0.6292334 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 343.6234149803 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003381 0.002080 0.000564 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168558998E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 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 0.000114917 0.000131454 0.000216915 2 6 0.000062128 0.000123679 -0.000053136 3 6 -0.000662651 -0.000546042 0.000397494 4 6 -0.000341748 0.000734838 -0.000933037 5 6 -0.000128000 -0.000192507 -0.000223986 6 6 0.000085859 0.000065565 0.000045656 7 1 0.000047498 -0.000016113 -0.000038206 8 1 0.000005133 0.000102050 -0.000007862 9 6 0.000257506 -0.000380058 0.000542980 10 1 -0.000062537 0.000014889 0.000138869 11 1 0.000019374 0.000022812 0.000035710 12 8 -0.000187499 0.001083744 -0.000812322 13 16 0.000122128 -0.000733251 0.000776140 14 8 -0.000005073 0.000306838 -0.000263870 15 1 0.000106040 -0.000268277 -0.000239548 16 1 0.000026056 -0.000130825 0.000509756 17 6 0.000654102 0.000036959 -0.000026087 18 1 -0.000159612 -0.000193100 -0.000040569 19 1 0.000046377 -0.000162654 -0.000024899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083744 RMS 0.000358242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611975 RMS 0.000185704 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.3842D-01 8.2906D-01 Trust test= 1.24D+00 RLast= 2.76D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00684 0.01243 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05715 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14759 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19671 0.21355 0.22000 0.22727 0.23093 Eigenvalues --- 0.24524 0.24665 0.31761 0.32506 0.32752 Eigenvalues --- 0.33174 0.33443 0.34832 0.34885 0.34938 Eigenvalues --- 0.35006 0.35044 0.38014 0.41477 0.41539 Eigenvalues --- 0.42796 0.44537 0.45834 0.46287 0.55640 Eigenvalues --- 0.92016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.15749329D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33927 -0.36243 0.02316 Iteration 1 RMS(Cart)= 0.03471086 RMS(Int)= 0.00084204 Iteration 2 RMS(Cart)= 0.00099008 RMS(Int)= 0.00026526 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00026526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00012 -0.00104 -0.00085 2.63250 R2 2.64597 0.00000 -0.00010 -0.00025 -0.00023 2.64574 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00018 2.05738 R4 2.66185 -0.00035 0.00082 -0.00144 -0.00067 2.66118 R5 2.05773 -0.00010 0.00013 -0.00035 -0.00021 2.05752 R6 2.65399 0.00061 0.00008 -0.00081 -0.00092 2.65307 R7 2.81272 0.00060 -0.00045 0.00118 0.00088 2.81360 R8 2.65790 0.00001 0.00026 -0.00037 -0.00018 2.65771 R9 2.84491 -0.00001 0.00126 -0.00059 0.00043 2.84535 R10 2.63371 -0.00017 0.00018 -0.00095 -0.00072 2.63299 R11 2.05951 -0.00003 0.00009 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.69932 -0.00042 0.00112 -0.00289 -0.00193 2.69740 R14 2.10127 -0.00037 0.00008 -0.00051 -0.00043 2.10084 R15 2.10221 -0.00051 0.00029 -0.00055 -0.00026 2.10196 R16 3.18285 0.00049 0.00481 0.00240 0.00726 3.19010 R17 2.76338 0.00016 0.00015 0.00071 0.00086 2.76424 R18 3.44972 0.00004 -0.00166 -0.00138 -0.00284 3.44687 R19 2.09658 -0.00010 0.00087 0.00023 0.00110 2.09768 R20 2.08993 0.00017 0.00030 0.00083 0.00113 2.09106 A1 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00025 -0.00028 2.09570 A3 2.09458 -0.00004 0.00010 0.00004 0.00011 2.09469 A4 2.10712 0.00000 0.00031 0.00020 0.00038 2.10750 A5 2.08783 0.00003 -0.00037 0.00014 -0.00017 2.08766 A6 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A7 2.08288 -0.00006 -0.00036 -0.00036 -0.00069 2.08220 A8 2.06856 0.00009 -0.00165 -0.00192 -0.00304 2.06552 A9 2.13163 -0.00003 0.00199 0.00224 0.00366 2.13530 A10 2.08515 -0.00003 -0.00009 0.00059 0.00070 2.08585 A11 2.16370 -0.00033 0.00120 -0.00104 -0.00085 2.16285 A12 2.03388 0.00036 -0.00125 0.00047 -0.00005 2.03383 A13 2.10837 -0.00008 0.00036 -0.00046 -0.00028 2.10809 A14 2.08878 0.00007 -0.00022 0.00033 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00014 0.00009 2.08610 A16 2.09021 0.00004 -0.00013 -0.00018 -0.00030 2.08992 A17 2.09589 0.00000 0.00016 0.00014 0.00029 2.09618 A18 2.09707 -0.00004 -0.00003 0.00005 0.00001 2.09708 A19 2.01220 0.00056 -0.00205 -0.00341 -0.00682 2.00538 A20 1.94706 -0.00002 -0.00010 0.00305 0.00334 1.95040 A21 1.92960 -0.00013 -0.00033 -0.00236 -0.00247 1.92713 A22 1.78490 -0.00024 -0.00026 -0.00107 -0.00094 1.78397 A23 1.87204 -0.00021 0.00190 0.00429 0.00664 1.87868 A24 1.91089 0.00001 0.00105 -0.00023 0.00074 1.91163 A25 2.07753 -0.00015 -0.00528 -0.01061 -0.01686 2.06067 A26 1.93752 -0.00040 -0.00480 -0.00602 -0.01065 1.92687 A27 1.67708 0.00016 0.00282 -0.00080 0.00138 1.67846 A28 1.88183 0.00014 0.00071 0.00070 0.00133 1.88317 A29 1.95387 0.00003 0.00350 0.00650 0.00959 1.96346 A30 1.92004 -0.00010 -0.00057 -0.00334 -0.00380 1.91625 A31 1.94873 0.00000 -0.00077 -0.00233 -0.00300 1.94573 A32 1.87519 0.00004 -0.00185 0.00079 -0.00101 1.87418 A33 1.90632 0.00006 -0.00109 -0.00119 -0.00208 1.90425 A34 1.85568 -0.00004 0.00057 -0.00069 -0.00018 1.85551 D1 -0.00059 0.00007 -0.00135 0.00083 -0.00050 -0.00110 D2 -3.13767 0.00001 -0.00022 -0.00066 -0.00087 -3.13854 D3 3.13974 0.00003 -0.00054 0.00012 -0.00040 3.13934 D4 0.00267 -0.00003 0.00059 -0.00136 -0.00077 0.00190 D5 0.00456 0.00000 0.00166 -0.00009 0.00157 0.00613 D6 3.14072 0.00001 0.00148 0.00120 0.00266 -3.13980 D7 -3.13578 0.00004 0.00085 0.00061 0.00147 -3.13430 D8 0.00038 0.00005 0.00067 0.00190 0.00256 0.00295 D9 -0.00302 -0.00007 -0.00085 -0.00143 -0.00231 -0.00533 D10 3.12352 -0.00003 -0.00241 -0.00408 -0.00647 3.11705 D11 3.13405 -0.00001 -0.00198 0.00005 -0.00194 3.13211 D12 -0.02259 0.00003 -0.00354 -0.00260 -0.00610 -0.02870 D13 0.00266 0.00001 0.00270 0.00130 0.00401 0.00668 D14 -3.10553 -0.00006 0.01017 0.00051 0.01075 -3.09478 D15 -3.12331 -0.00004 0.00434 0.00409 0.00841 -3.11490 D16 0.05168 -0.00010 0.01181 0.00329 0.01514 0.06683 D17 2.61898 0.00017 0.01149 0.02933 0.04095 2.65993 D18 -1.58057 0.00018 0.01105 0.03228 0.04332 -1.53726 D19 0.47544 0.00006 0.01092 0.02784 0.03884 0.51428 D20 -0.53810 0.00021 0.00987 0.02657 0.03661 -0.50149 D21 1.54553 0.00022 0.00943 0.02953 0.03898 1.58451 D22 -2.68164 0.00010 0.00930 0.02509 0.03450 -2.64714 D23 0.00130 0.00006 -0.00241 -0.00059 -0.00299 -0.00170 D24 -3.13285 -0.00008 -0.00085 -0.00337 -0.00421 -3.13706 D25 3.11193 0.00011 -0.00932 0.00012 -0.00925 3.10267 D26 -0.02222 -0.00003 -0.00776 -0.00267 -0.01048 -0.03270 D27 -0.09110 -0.00007 -0.03151 -0.04517 -0.07671 -0.16781 D28 -2.11677 -0.00012 -0.02972 -0.04369 -0.07331 -2.19009 D29 2.03556 -0.00003 -0.03076 -0.04384 -0.07483 1.96073 D30 3.08299 -0.00013 -0.02425 -0.04594 -0.07017 3.01282 D31 1.05732 -0.00018 -0.02245 -0.04446 -0.06678 0.99055 D32 -1.07352 -0.00009 -0.02350 -0.04462 -0.06830 -1.14182 D33 -0.00493 -0.00006 0.00022 -0.00002 0.00018 -0.00475 D34 -3.14109 -0.00007 0.00040 -0.00131 -0.00091 3.14119 D35 3.12923 0.00008 -0.00133 0.00276 0.00140 3.13062 D36 -0.00693 0.00007 -0.00115 0.00147 0.00031 -0.00662 D37 0.71342 -0.00010 0.02533 0.05084 0.07585 0.78927 D38 2.82946 0.00001 0.02390 0.05201 0.07565 2.90511 D39 -1.44393 -0.00016 0.02569 0.05294 0.07863 -1.36530 D40 0.89548 0.00035 -0.00460 -0.02112 -0.02561 0.86987 D41 -1.05506 0.00024 -0.00541 -0.01991 -0.02486 -1.07992 D42 0.91335 -0.00021 -0.01175 -0.01762 -0.02945 0.88390 D43 -1.19648 -0.00014 -0.01197 -0.01796 -0.02992 -1.22640 D44 3.08077 -0.00014 -0.01110 -0.01696 -0.02812 3.05265 D45 -1.08326 0.00012 -0.00788 -0.01097 -0.01882 -1.10208 D46 3.09010 0.00020 -0.00810 -0.01130 -0.01929 3.07081 D47 1.08416 0.00019 -0.00722 -0.01031 -0.01749 1.06667 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.153512 0.001800 NO RMS Displacement 0.034696 0.001200 NO Predicted change in Energy=-2.727721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073927 -0.195882 0.088680 2 6 0 0.183626 -0.559838 0.564823 3 6 0 1.266380 0.338114 0.498141 4 6 0 1.070252 1.610576 -0.061708 5 6 0 -0.203558 1.969016 -0.538040 6 6 0 -1.270460 1.076080 -0.462381 7 1 0 -1.902831 -0.899576 0.143781 8 1 0 0.331787 -1.551251 0.989809 9 6 0 2.165260 2.628914 -0.237950 10 1 0 -0.358078 2.954464 -0.977051 11 1 0 -2.251915 1.364302 -0.833758 12 8 0 3.398939 2.301544 0.401068 13 16 0 3.986784 0.727891 0.234237 14 8 0 3.984932 0.329403 -1.173212 15 1 0 1.905008 3.599986 0.236608 16 1 0 2.377029 2.787948 -1.318268 17 6 0 2.578990 -0.094907 1.051625 18 1 0 2.631611 0.153428 2.132255 19 1 0 2.707916 -1.191450 0.978074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393059 0.000000 3 C 2.435128 1.408234 0.000000 4 C 2.807741 2.426797 1.403943 0.000000 5 C 2.416009 2.785915 2.427804 1.406401 0.000000 6 C 1.400064 2.417797 2.811184 2.434165 1.393319 7 H 1.088717 2.155458 3.420723 3.896449 3.403120 8 H 2.150603 1.088790 2.164464 3.412941 3.874687 9 C 4.310277 3.839200 2.568575 1.505694 2.477260 10 H 3.401897 3.875711 3.414725 2.164259 1.089823 11 H 2.161647 3.404438 3.899412 3.419577 2.156129 12 O 5.132372 4.307269 2.900394 2.472727 3.737711 13 S 5.146390 4.028839 2.760827 3.061514 4.437991 14 O 5.240262 4.273342 3.191241 3.372270 4.542601 15 H 4.827478 4.513870 3.334075 2.177972 2.776003 16 H 4.774080 4.423203 3.245701 2.161670 2.817594 17 C 3.779055 2.488153 1.488891 2.534654 3.811743 18 H 4.246084 2.993029 2.137356 3.061796 4.297094 19 H 4.010550 2.634720 2.155904 3.407996 4.556734 6 7 8 9 10 6 C 0.000000 7 H 2.161144 0.000000 8 H 3.402781 2.476684 0.000000 9 C 3.777014 5.398641 4.726816 0.000000 10 H 2.150733 4.300715 4.964466 2.649431 0.000000 11 H 1.088231 2.490498 4.301321 4.633105 2.477048 12 O 4.904140 6.198559 4.959644 1.427402 4.054712 13 S 5.314614 6.111006 4.373143 2.674845 5.030175 14 O 5.355553 6.157160 4.643381 3.077934 5.078500 15 H 4.116100 5.895279 5.438527 1.111718 2.647871 16 H 4.119128 5.835463 5.323428 1.112307 2.761334 17 C 4.299033 4.643102 2.678559 3.041936 4.694737 18 H 4.775938 5.062017 3.082257 3.458812 5.143134 19 H 4.800424 4.694701 2.403244 4.045784 5.514656 11 12 13 14 15 11 H 0.000000 12 O 5.859638 0.000000 13 S 6.361367 1.688129 0.000000 14 O 6.331232 2.590577 1.462774 0.000000 15 H 4.839832 1.986159 3.547214 4.124366 0.000000 16 H 4.867098 2.058398 3.040628 2.941231 1.816549 17 C 5.387170 2.615056 1.824007 2.665823 3.843272 18 H 5.840571 2.863599 2.401869 3.576109 4.000024 19 H 5.866389 3.607139 2.423358 2.927762 4.914498 16 17 18 19 16 H 0.000000 17 C 3.737383 0.000000 18 H 4.348749 1.110046 0.000000 19 H 4.606330 1.106543 1.773881 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 2.934216 -0.864881 0.144358 2 6 0 1.699599 -1.441926 -0.144356 3 6 0 0.547821 -0.644372 -0.287318 4 6 0 0.651465 0.746803 -0.129379 5 6 0 1.902743 1.319818 0.160318 6 6 0 3.038080 0.523280 0.294020 7 1 0 3.817213 -1.492146 0.254630 8 1 0 1.623764 -2.522224 -0.256921 9 6 0 -0.519748 1.690271 -0.201788 10 1 0 1.985769 2.398981 0.287704 11 1 0 4.001281 0.977546 0.517922 12 8 0 -1.737804 1.102290 -0.657962 13 16 0 -2.187950 -0.392275 -0.014983 14 8 0 -2.116835 -0.361232 1.445732 15 1 0 -0.353595 2.496627 -0.948849 16 1 0 -0.716296 2.142058 0.795450 17 6 0 -0.737867 -1.313845 -0.627330 18 1 0 -0.838670 -1.396334 -1.729707 19 1 0 -0.773006 -2.347451 -0.233807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1168599 0.7473273 0.6255742 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 343.5787300937 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004938 0.001887 0.000169 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779491623469E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 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 -0.000274389 0.000029410 0.000073734 2 6 0.000024858 -0.000272369 0.000170651 3 6 -0.000173055 -0.000432738 0.000418313 4 6 -0.000385868 0.001099581 -0.001188650 5 6 -0.000027119 0.000013364 -0.000217674 6 6 -0.000224578 0.000019671 0.000049664 7 1 -0.000037930 -0.000036277 -0.000031417 8 1 -0.000013409 0.000004256 0.000057001 9 6 -0.000098173 -0.000065689 0.000735047 10 1 -0.000020686 0.000012005 0.000072979 11 1 -0.000035703 -0.000004127 -0.000010964 12 8 0.000410100 0.000382184 -0.000800091 13 16 0.000161788 -0.000157933 0.000950048 14 8 0.000016465 0.000131433 -0.000354439 15 1 0.000047853 -0.000247021 -0.000245952 16 1 0.000020278 0.000056072 0.000335976 17 6 0.000659923 -0.000204765 0.000150063 18 1 -0.000098323 -0.000235569 -0.000150821 19 1 0.000047967 -0.000091489 -0.000013467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188650 RMS 0.000348156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091536 RMS 0.000205840 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.23D-05 DEPred=-2.73D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 7.3733D-01 7.5911D-01 Trust test= 1.18D+00 RLast= 2.53D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00277 0.01268 0.01616 0.01746 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02138 Eigenvalues --- 0.02569 0.04118 0.05205 0.05965 0.06788 Eigenvalues --- 0.07141 0.10134 0.10864 0.12079 0.12281 Eigenvalues --- 0.14664 0.15990 0.16001 0.16003 0.16015 Eigenvalues --- 0.19489 0.21388 0.22000 0.22749 0.23115 Eigenvalues --- 0.24287 0.24684 0.31304 0.32535 0.32772 Eigenvalues --- 0.33194 0.33635 0.34833 0.34916 0.34974 Eigenvalues --- 0.35007 0.35095 0.38124 0.40836 0.41602 Eigenvalues --- 0.42750 0.44343 0.45836 0.46367 0.57357 Eigenvalues --- 0.92130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.28965623D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60492 1.06459 -0.92508 0.25557 Iteration 1 RMS(Cart)= 0.01399405 RMS(Int)= 0.00027621 Iteration 2 RMS(Cart)= 0.00013548 RMS(Int)= 0.00025078 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00037 0.00090 -0.00130 -0.00033 2.63217 R2 2.64574 0.00021 0.00032 -0.00132 -0.00088 2.64486 R3 2.05738 0.00005 0.00024 -0.00026 -0.00001 2.05736 R4 2.66118 0.00031 0.00205 -0.00249 -0.00049 2.66069 R5 2.05752 0.00002 0.00037 -0.00051 -0.00015 2.05737 R6 2.65307 0.00109 0.00096 0.00014 0.00089 2.65396 R7 2.81360 0.00082 0.00002 -0.00118 -0.00106 2.81253 R8 2.65771 0.00022 0.00076 -0.00090 -0.00021 2.65750 R9 2.84535 0.00016 0.00157 -0.00014 0.00123 2.84658 R10 2.63299 0.00030 0.00078 -0.00088 -0.00005 2.63294 R11 2.05947 -0.00002 0.00023 -0.00023 0.00001 2.05948 R12 2.05646 0.00003 0.00017 -0.00023 -0.00006 2.05639 R13 2.69740 0.00018 0.00240 -0.00123 0.00106 2.69846 R14 2.10084 -0.00033 0.00030 -0.00092 -0.00062 2.10022 R15 2.10196 -0.00031 0.00021 -0.00100 -0.00079 2.10116 R16 3.19010 0.00017 0.00515 0.00099 0.00621 3.19631 R17 2.76424 0.00031 -0.00013 -0.00002 -0.00015 2.76409 R18 3.44687 0.00016 -0.00166 -0.00188 -0.00337 3.44350 R19 2.09768 -0.00020 0.00114 -0.00026 0.00089 2.09857 R20 2.09106 0.00010 0.00028 0.00084 0.00112 2.09218 A1 2.09279 0.00009 -0.00014 0.00023 0.00013 2.09292 A2 2.09570 -0.00003 0.00003 -0.00042 -0.00041 2.09529 A3 2.09469 -0.00006 0.00011 0.00019 0.00028 2.09497 A4 2.10750 -0.00002 0.00035 0.00011 0.00032 2.10782 A5 2.08766 0.00001 -0.00058 0.00015 -0.00036 2.08730 A6 2.08802 0.00001 0.00022 -0.00025 0.00004 2.08806 A7 2.08220 -0.00010 -0.00054 0.00022 -0.00026 2.08193 A8 2.06552 0.00007 -0.00113 -0.00150 -0.00209 2.06343 A9 2.13530 0.00003 0.00167 0.00127 0.00232 2.13762 A10 2.08585 -0.00007 -0.00020 -0.00042 -0.00044 2.08541 A11 2.16285 -0.00045 0.00190 -0.00025 0.00070 2.16355 A12 2.03383 0.00053 -0.00190 0.00097 -0.00023 2.03361 A13 2.10809 0.00002 0.00063 -0.00009 0.00036 2.10844 A14 2.08898 0.00000 -0.00034 0.00030 0.00006 2.08904 A15 2.08610 -0.00001 -0.00031 -0.00019 -0.00040 2.08569 A16 2.08992 0.00009 -0.00010 -0.00005 -0.00013 2.08979 A17 2.09618 -0.00006 0.00023 0.00018 0.00040 2.09658 A18 2.09708 -0.00003 -0.00014 -0.00012 -0.00027 2.09681 A19 2.00538 0.00043 -0.00044 0.00579 0.00414 2.00952 A20 1.95040 -0.00002 -0.00136 -0.00142 -0.00240 1.94799 A21 1.92713 -0.00006 0.00003 -0.00037 -0.00016 1.92697 A22 1.78397 -0.00008 0.00043 -0.00040 0.00037 1.78434 A23 1.87868 -0.00022 0.00012 -0.00342 -0.00289 1.87579 A24 1.91163 -0.00006 0.00140 -0.00041 0.00091 1.91254 A25 2.06067 0.00014 -0.00186 0.00334 0.00062 2.06129 A26 1.92687 -0.00030 -0.00434 -0.00709 -0.01127 1.91559 A27 1.67846 0.00014 0.00415 0.00763 0.01113 1.68959 A28 1.88317 0.00004 0.00061 0.00095 0.00158 1.88474 A29 1.96346 0.00007 0.00227 0.00531 0.00711 1.97057 A30 1.91625 -0.00010 0.00067 -0.00213 -0.00133 1.91492 A31 1.94573 0.00004 0.00025 -0.00286 -0.00246 1.94327 A32 1.87418 0.00000 -0.00279 0.00227 -0.00048 1.87370 A33 1.90425 0.00004 -0.00137 -0.00198 -0.00313 1.90112 A34 1.85551 -0.00006 0.00078 -0.00077 -0.00006 1.85545 D1 -0.00110 0.00005 -0.00193 0.00297 0.00106 -0.00004 D2 -3.13854 -0.00002 0.00024 0.00098 0.00123 -3.13731 D3 3.13934 0.00002 -0.00062 0.00157 0.00096 3.14030 D4 0.00190 -0.00004 0.00155 -0.00042 0.00113 0.00303 D5 0.00613 -0.00001 0.00239 -0.00148 0.00091 0.00705 D6 -3.13980 -0.00001 0.00167 0.00024 0.00190 -3.13790 D7 -3.13430 0.00002 0.00109 -0.00009 0.00101 -3.13329 D8 0.00295 0.00002 0.00037 0.00164 0.00200 0.00495 D9 -0.00533 -0.00004 -0.00089 -0.00189 -0.00281 -0.00814 D10 3.11705 -0.00005 -0.00159 -0.00293 -0.00450 3.11255 D11 3.13211 0.00003 -0.00306 0.00010 -0.00298 3.12913 D12 -0.02870 0.00002 -0.00376 -0.00094 -0.00468 -0.03337 D13 0.00668 -0.00001 0.00320 -0.00063 0.00258 0.00926 D14 -3.09478 -0.00011 0.01139 -0.00975 0.00170 -3.09307 D15 -3.11490 -0.00001 0.00395 0.00048 0.00441 -3.11050 D16 0.06683 -0.00010 0.01213 -0.00865 0.00353 0.07035 D17 2.65993 0.00020 0.00383 0.01532 0.01931 2.67924 D18 -1.53726 0.00018 0.00224 0.02019 0.02242 -1.51484 D19 0.51428 0.00007 0.00379 0.01614 0.02001 0.53429 D20 -0.50149 0.00019 0.00310 0.01425 0.01752 -0.48397 D21 1.58451 0.00016 0.00151 0.01911 0.02063 1.60514 D22 -2.64714 0.00006 0.00305 0.01506 0.01823 -2.62892 D23 -0.00170 0.00006 -0.00276 0.00210 -0.00065 -0.00235 D24 -3.13706 -0.00004 -0.00055 -0.00179 -0.00233 -3.13939 D25 3.10267 0.00012 -0.01028 0.01054 0.00018 3.10285 D26 -0.03270 0.00002 -0.00808 0.00664 -0.00149 -0.03419 D27 -0.16781 0.00008 -0.02065 0.00696 -0.01371 -0.18152 D28 -2.19009 -0.00008 -0.01994 0.00462 -0.01524 -2.20533 D29 1.96073 0.00006 -0.02080 0.00638 -0.01464 1.94610 D30 3.01282 0.00000 -0.01270 -0.00188 -0.01456 2.99827 D31 0.99055 -0.00016 -0.01199 -0.00423 -0.01609 0.97445 D32 -1.14182 -0.00002 -0.01286 -0.00247 -0.01549 -1.15730 D33 -0.00475 -0.00005 -0.00005 -0.00104 -0.00111 -0.00586 D34 3.14119 -0.00004 0.00067 -0.00277 -0.00210 3.13908 D35 3.13062 0.00006 -0.00225 0.00284 0.00056 3.13118 D36 -0.00662 0.00006 -0.00153 0.00111 -0.00043 -0.00705 D37 0.78927 -0.00016 0.01105 -0.01505 -0.00432 0.78495 D38 2.90511 -0.00001 0.00942 -0.01396 -0.00480 2.90031 D39 -1.36530 -0.00020 0.01121 -0.01593 -0.00474 -1.37004 D40 0.86987 0.00028 0.00304 0.02251 0.02558 0.89545 D41 -1.07992 0.00025 0.00160 0.01995 0.02199 -1.05793 D42 0.88390 -0.00025 -0.00866 -0.01648 -0.02521 0.85869 D43 -1.22640 -0.00017 -0.00904 -0.01860 -0.02761 -1.25401 D44 3.05265 -0.00012 -0.00775 -0.01790 -0.02572 3.02693 D45 -1.10208 0.00001 -0.00579 -0.01211 -0.01789 -1.11997 D46 3.07081 0.00009 -0.00618 -0.01424 -0.02029 3.05052 D47 1.06667 0.00014 -0.00489 -0.01353 -0.01840 1.04827 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.067396 0.001800 NO RMS Displacement 0.013980 0.001200 NO Predicted change in Energy=-4.074884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076852 -0.193555 0.093795 2 6 0 0.182299 -0.559574 0.563575 3 6 0 1.265705 0.336960 0.493893 4 6 0 1.069168 1.609851 -0.066022 5 6 0 -0.206433 1.969855 -0.536008 6 6 0 -1.274396 1.078694 -0.455059 7 1 0 -1.906135 -0.896516 0.152324 8 1 0 0.331029 -1.551981 0.985835 9 6 0 2.164817 2.627463 -0.247938 10 1 0 -0.362270 2.955994 -0.973008 11 1 0 -2.257495 1.369452 -0.819956 12 8 0 3.398478 2.312690 0.398655 13 16 0 3.991972 0.735087 0.257883 14 8 0 4.020596 0.341465 -1.150563 15 1 0 1.898728 3.602524 0.214277 16 1 0 2.382123 2.774247 -1.328459 17 6 0 2.576941 -0.099170 1.046678 18 1 0 2.620618 0.129809 2.132451 19 1 0 2.708850 -1.194536 0.954379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392883 0.000000 3 C 2.434974 1.407976 0.000000 4 C 2.807706 2.426795 1.404416 0.000000 5 C 2.415496 2.785355 2.427804 1.406288 0.000000 6 C 1.399600 2.417333 2.811191 2.434291 1.393294 7 H 1.088710 2.155044 3.420336 3.896406 3.402774 8 H 2.150160 1.088713 2.164191 3.412981 3.874042 9 C 4.310840 3.840069 2.570043 1.506345 2.477551 10 H 3.401228 3.875159 3.414886 2.164195 1.089828 11 H 2.161446 3.404099 3.899382 3.419487 2.155914 12 O 5.138364 4.315194 2.908832 2.477013 3.739855 13 S 5.155800 4.035245 2.765274 3.068047 4.447642 14 O 5.274339 4.299147 3.208377 3.390569 4.571335 15 H 4.824812 4.515661 3.338086 2.176576 2.767714 16 H 4.774428 4.419658 3.241562 2.161809 2.824119 17 C 3.777181 2.485894 1.488328 2.536185 3.812208 18 H 4.234615 2.980272 2.136252 3.070962 4.301007 19 H 4.009252 2.634267 2.154110 3.405049 4.553404 6 7 8 9 10 6 C 0.000000 7 H 2.160893 0.000000 8 H 3.402061 2.475738 0.000000 9 C 3.777536 5.399193 4.727867 0.000000 10 H 2.150465 4.300200 4.963826 2.649496 0.000000 11 H 1.088197 2.490661 4.300710 4.633210 2.476371 12 O 4.907885 6.204724 4.968874 1.427965 4.054446 13 S 5.325504 6.120534 4.377568 2.678701 5.040531 14 O 5.391121 6.193243 4.665002 3.079681 5.106545 15 H 4.109313 5.892553 5.442602 1.111391 2.634343 16 H 4.124060 5.835784 5.317819 1.111888 2.773279 17 C 4.298299 4.640431 2.675534 3.046375 4.695969 18 H 4.771449 5.046359 3.063555 3.480270 5.150614 19 H 4.797951 4.693633 2.404743 4.043416 5.511215 11 12 13 14 15 11 H 0.000000 12 O 5.862145 0.000000 13 S 6.373381 1.691415 0.000000 14 O 6.370281 2.583183 1.462695 0.000000 15 H 4.830159 1.986686 3.550461 4.123060 0.000000 16 H 4.874226 2.056438 3.044055 2.938481 1.816521 17 C 5.386366 2.629054 1.822223 2.665740 3.854271 18 H 5.835187 2.894146 2.400204 3.575321 4.032402 19 H 5.864032 3.617326 2.419701 2.917321 4.920959 16 17 18 19 16 H 0.000000 17 C 3.733062 0.000000 18 H 4.362090 1.110514 0.000000 19 H 4.590135 1.107134 1.774691 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 2.940030 -0.865169 0.142976 2 6 0 1.703701 -1.443060 -0.135693 3 6 0 0.551420 -0.646254 -0.276206 4 6 0 0.655865 0.745821 -0.122574 5 6 0 1.909089 1.319225 0.157220 6 6 0 3.045235 0.523105 0.286180 7 1 0 3.823291 -1.492537 0.250448 8 1 0 1.627137 -2.523857 -0.242062 9 6 0 -0.515714 1.690200 -0.190588 10 1 0 1.993653 2.398905 0.279139 11 1 0 4.010047 0.978493 0.500496 12 8 0 -1.735689 1.110852 -0.654376 13 16 0 -2.191248 -0.393594 -0.029883 14 8 0 -2.148987 -0.355532 1.431706 15 1 0 -0.344578 2.502189 -0.929896 16 1 0 -0.715393 2.132937 0.809615 17 6 0 -0.733165 -1.319168 -0.611092 18 1 0 -0.825010 -1.424197 -1.712807 19 1 0 -0.770530 -2.345174 -0.196772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236686 0.7443242 0.6220596 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 343.3836218080 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000581 0.001152 0.000357 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779632168721E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9977 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 -0.000495578 -0.000252541 0.000053789 2 6 0.000032221 -0.000433435 0.000229868 3 6 -0.000291629 0.000302656 -0.000005971 4 6 0.000304461 0.000826487 -0.000872788 5 6 0.000106818 0.000196161 -0.000177881 6 6 -0.000339076 0.000247834 -0.000024790 7 1 -0.000089211 -0.000045828 -0.000034335 8 1 -0.000018622 -0.000047151 0.000142603 9 6 0.000208699 -0.000574379 0.000794205 10 1 0.000011298 0.000022006 0.000012607 11 1 -0.000069313 -0.000024898 -0.000068342 12 8 -0.000321953 -0.001235493 0.000004572 13 16 0.000052698 0.001871403 0.000180430 14 8 -0.000000543 -0.000435770 -0.000435147 15 1 0.000203395 -0.000064796 -0.000181162 16 1 -0.000118437 0.000100338 0.000062002 17 6 0.000848073 -0.000085022 0.000503044 18 1 -0.000094934 -0.000288473 -0.000254743 19 1 0.000071633 -0.000079101 0.000072039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871403 RMS 0.000426787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199724 RMS 0.000257732 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.41D-05 DEPred=-4.07D-05 R= 3.45D-01 Trust test= 3.45D-01 RLast= 9.26D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00632 0.01479 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02536 0.04393 0.05732 0.06353 0.06818 Eigenvalues --- 0.07160 0.10179 0.10923 0.12084 0.12305 Eigenvalues --- 0.14963 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19564 0.21487 0.22001 0.22759 0.23038 Eigenvalues --- 0.24201 0.24677 0.32167 0.32590 0.32808 Eigenvalues --- 0.33194 0.33632 0.34862 0.34919 0.34998 Eigenvalues --- 0.35022 0.35889 0.38062 0.40419 0.41654 Eigenvalues --- 0.43852 0.45157 0.45844 0.46439 0.57517 Eigenvalues --- 0.92200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.14865166D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80245 0.50003 -0.31930 -0.33308 0.34990 Iteration 1 RMS(Cart)= 0.00938429 RMS(Int)= 0.00014856 Iteration 2 RMS(Cart)= 0.00006062 RMS(Int)= 0.00014046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00066 0.00036 0.00068 0.00100 2.63317 R2 2.64486 0.00052 0.00083 -0.00004 0.00073 2.64560 R3 2.05736 0.00010 0.00001 0.00014 0.00016 2.05752 R4 2.66069 0.00066 0.00014 0.00067 0.00083 2.66152 R5 2.05737 0.00010 -0.00002 0.00018 0.00017 2.05754 R6 2.65396 0.00044 0.00027 0.00046 0.00083 2.65479 R7 2.81253 0.00105 0.00261 0.00017 0.00267 2.81520 R8 2.65750 0.00025 0.00028 -0.00014 0.00016 2.65766 R9 2.84658 -0.00051 -0.00143 0.00014 -0.00112 2.84545 R10 2.63294 0.00046 0.00001 0.00071 0.00070 2.63364 R11 2.05948 0.00001 0.00004 -0.00006 -0.00003 2.05945 R12 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R13 2.69846 -0.00047 -0.00181 -0.00002 -0.00172 2.69674 R14 2.10022 -0.00018 -0.00006 -0.00034 -0.00040 2.09982 R15 2.10116 -0.00007 -0.00072 0.00089 0.00018 2.10134 R16 3.19631 -0.00120 -0.00174 -0.00078 -0.00253 3.19378 R17 2.76409 0.00054 0.00014 0.00055 0.00069 2.76478 R18 3.44350 0.00024 0.00072 -0.00009 0.00048 3.44399 R19 2.09857 -0.00031 -0.00012 -0.00066 -0.00078 2.09779 R20 2.09218 0.00008 0.00033 0.00003 0.00036 2.09254 A1 2.09292 -0.00006 0.00019 -0.00026 -0.00009 2.09283 A2 2.09529 0.00007 -0.00012 0.00036 0.00025 2.09554 A3 2.09497 -0.00001 -0.00008 -0.00009 -0.00016 2.09481 A4 2.10782 -0.00007 -0.00015 0.00011 0.00001 2.10783 A5 2.08730 0.00003 0.00018 -0.00016 -0.00001 2.08729 A6 2.08806 0.00004 -0.00003 0.00006 0.00000 2.08806 A7 2.08193 -0.00002 -0.00029 0.00004 -0.00027 2.08167 A8 2.06343 0.00025 0.00111 -0.00129 -0.00042 2.06301 A9 2.13762 -0.00023 -0.00082 0.00123 0.00067 2.13829 A10 2.08541 0.00008 0.00072 -0.00027 0.00036 2.08577 A11 2.16355 -0.00038 -0.00179 -0.00067 -0.00184 2.16171 A12 2.03361 0.00030 0.00101 0.00097 0.00165 2.03526 A13 2.10844 0.00004 -0.00050 0.00036 -0.00006 2.10839 A14 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08892 A15 2.08569 0.00000 0.00014 0.00008 0.00017 2.08587 A16 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A17 2.09658 -0.00005 0.00005 -0.00032 -0.00027 2.09631 A18 2.09681 0.00002 -0.00007 0.00027 0.00020 2.09702 A19 2.00952 0.00041 -0.00125 -0.00080 -0.00132 2.00820 A20 1.94799 0.00002 0.00175 0.00005 0.00156 1.94955 A21 1.92697 -0.00006 -0.00119 0.00078 -0.00050 1.92648 A22 1.78434 -0.00014 0.00061 -0.00090 -0.00047 1.78386 A23 1.87579 -0.00015 0.00082 0.00198 0.00254 1.87833 A24 1.91254 -0.00010 -0.00066 -0.00123 -0.00184 1.91070 A25 2.06129 0.00041 -0.00179 -0.00119 -0.00248 2.05880 A26 1.91559 0.00026 0.00078 -0.00014 0.00056 1.91616 A27 1.68959 -0.00018 -0.00336 0.00142 -0.00164 1.68795 A28 1.88474 -0.00016 -0.00038 -0.00036 -0.00077 1.88397 A29 1.97057 -0.00003 -0.00009 0.00271 0.00271 1.97328 A30 1.91492 -0.00010 -0.00037 -0.00094 -0.00136 1.91355 A31 1.94327 0.00013 0.00061 -0.00144 -0.00084 1.94243 A32 1.87370 0.00009 0.00063 0.00052 0.00118 1.87487 A33 1.90112 0.00001 -0.00004 -0.00035 -0.00048 1.90064 A34 1.85545 -0.00011 -0.00077 -0.00062 -0.00138 1.85407 D1 -0.00004 0.00000 0.00060 -0.00030 0.00029 0.00025 D2 -3.13731 -0.00006 0.00006 -0.00058 -0.00053 -3.13784 D3 3.14030 0.00000 0.00018 -0.00073 -0.00055 3.13975 D4 0.00303 -0.00007 -0.00036 -0.00101 -0.00137 0.00166 D5 0.00705 -0.00001 -0.00023 -0.00140 -0.00162 0.00542 D6 -3.13790 -0.00002 0.00004 -0.00160 -0.00156 -3.13946 D7 -3.13329 -0.00001 0.00019 -0.00097 -0.00078 -3.13407 D8 0.00495 -0.00002 0.00046 -0.00117 -0.00071 0.00423 D9 -0.00814 0.00001 -0.00031 0.00242 0.00212 -0.00602 D10 3.11255 -0.00006 0.00006 0.00127 0.00130 3.11384 D11 3.12913 0.00008 0.00023 0.00270 0.00294 3.13207 D12 -0.03337 0.00000 0.00059 0.00154 0.00211 -0.03126 D13 0.00926 -0.00002 -0.00033 -0.00284 -0.00318 0.00608 D14 -3.09307 -0.00015 -0.00502 -0.00388 -0.00898 -3.10206 D15 -3.11050 0.00005 -0.00071 -0.00160 -0.00230 -3.11280 D16 0.07035 -0.00008 -0.00540 -0.00264 -0.00810 0.06225 D17 2.67924 0.00014 0.00355 0.01335 0.01681 2.69605 D18 -1.51484 0.00016 0.00402 0.01512 0.01913 -1.49571 D19 0.53429 0.00005 0.00321 0.01290 0.01608 0.55037 D20 -0.48397 0.00006 0.00392 0.01214 0.01594 -0.46803 D21 1.60514 0.00009 0.00439 0.01391 0.01826 1.62340 D22 -2.62892 -0.00003 0.00358 0.01169 0.01521 -2.61371 D23 -0.00235 0.00001 0.00070 0.00118 0.00188 -0.00047 D24 -3.13939 -0.00002 -0.00166 0.00251 0.00084 -3.13855 D25 3.10285 0.00012 0.00508 0.00211 0.00720 3.11005 D26 -0.03419 0.00008 0.00271 0.00344 0.00615 -0.02803 D27 -0.18152 0.00020 -0.00015 -0.00925 -0.00937 -0.19089 D28 -2.20533 0.00009 -0.00139 -0.00759 -0.00899 -2.21432 D29 1.94610 0.00026 -0.00092 -0.00660 -0.00737 1.93873 D30 2.99827 0.00007 -0.00473 -0.01024 -0.01500 2.98327 D31 0.97445 -0.00004 -0.00597 -0.00858 -0.01461 0.95984 D32 -1.15730 0.00013 -0.00550 -0.00759 -0.01299 -1.17030 D33 -0.00586 0.00000 -0.00042 0.00095 0.00053 -0.00533 D34 3.13908 0.00001 -0.00069 0.00116 0.00047 3.13955 D35 3.13118 0.00004 0.00194 -0.00037 0.00158 3.13276 D36 -0.00705 0.00005 0.00168 -0.00017 0.00151 -0.00554 D37 0.78495 0.00019 0.00755 0.00994 0.01777 0.80272 D38 2.90031 0.00034 0.00950 0.00896 0.01865 2.91897 D39 -1.37004 0.00010 0.00936 0.00795 0.01737 -1.35268 D40 0.89545 -0.00029 -0.00923 -0.00047 -0.00968 0.88577 D41 -1.05793 -0.00011 -0.00749 -0.00066 -0.00827 -1.06621 D42 0.85869 -0.00007 0.00151 -0.00971 -0.00819 0.85050 D43 -1.25401 0.00002 0.00162 -0.01056 -0.00897 -1.26298 D44 3.02693 0.00009 0.00221 -0.00993 -0.00773 3.01920 D45 -1.11997 -0.00023 0.00211 -0.01004 -0.00793 -1.12790 D46 3.05052 -0.00015 0.00222 -0.01089 -0.00871 3.04181 D47 1.04827 -0.00008 0.00281 -0.01026 -0.00747 1.04080 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.035699 0.001800 NO RMS Displacement 0.009382 0.001200 NO Predicted change in Energy=-1.286346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080354 -0.191126 0.099993 2 6 0 0.179915 -0.558253 0.567482 3 6 0 1.265447 0.335829 0.490869 4 6 0 1.068994 1.608202 -0.071355 5 6 0 -0.206985 1.968860 -0.540070 6 6 0 -1.276622 1.079636 -0.453730 7 1 0 -1.911124 -0.892042 0.163300 8 1 0 0.327564 -1.549124 0.993935 9 6 0 2.165188 2.625048 -0.249299 10 1 0 -0.362036 2.954093 -0.979348 11 1 0 -2.259996 1.370476 -0.818019 12 8 0 3.390658 2.314956 0.412932 13 16 0 3.995102 0.743507 0.266151 14 8 0 4.034347 0.357684 -1.144573 15 1 0 1.895102 3.603683 0.202413 16 1 0 2.392012 2.765009 -1.328867 17 6 0 2.578830 -0.102678 1.040472 18 1 0 2.618117 0.111747 2.128959 19 1 0 2.713586 -1.196747 0.935488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393415 0.000000 3 C 2.435826 1.408414 0.000000 4 C 2.808316 2.427365 1.404856 0.000000 5 C 2.416194 2.786155 2.428514 1.406375 0.000000 6 C 1.399989 2.418068 2.812051 2.434648 1.393663 7 H 1.088792 2.155741 3.421340 3.897099 3.403465 8 H 2.150703 1.088801 2.164658 3.413688 3.874935 9 C 4.311193 3.839511 2.568640 1.505750 2.478374 10 H 3.401965 3.875947 3.415486 2.164191 1.089813 11 H 2.161690 3.404816 3.900311 3.419970 2.156426 12 O 5.135010 4.311391 2.905089 2.474704 3.737785 13 S 5.163468 4.042405 2.769065 3.069807 4.450732 14 O 5.292476 4.315868 3.215891 3.392478 4.577139 15 H 4.823319 4.516288 3.340441 2.177005 2.764543 16 H 4.778881 4.419681 3.237515 2.160999 2.830343 17 C 3.779147 2.487180 1.489741 2.538281 3.814466 18 H 4.229317 2.971858 2.136180 3.079048 4.307410 19 H 4.012892 2.638672 2.154897 3.403843 4.552809 6 7 8 9 10 6 C 0.000000 7 H 2.161211 0.000000 8 H 3.402870 2.476577 0.000000 9 C 3.778379 5.399674 4.727177 0.000000 10 H 2.150891 4.300939 4.964711 2.651057 0.000000 11 H 1.088264 2.490720 4.301477 4.634614 2.477120 12 O 4.905163 6.201294 4.965000 1.427054 4.053351 13 S 5.331256 6.129364 4.385962 2.674784 5.042084 14 O 5.404153 6.214577 4.685016 3.071841 5.108505 15 H 4.106236 5.890707 5.443813 1.111178 2.629296 16 H 4.131007 5.841024 5.316869 1.111983 2.782570 17 C 4.300584 4.642436 2.676297 3.045505 4.698108 18 H 4.772430 5.038395 3.048508 3.489690 5.159633 19 H 4.799334 4.698622 2.412609 4.038636 5.509584 11 12 13 14 15 11 H 0.000000 12 O 5.859794 0.000000 13 S 6.379245 1.690074 0.000000 14 O 6.383661 2.582841 1.463059 0.000000 15 H 4.826317 1.985403 3.548897 4.114274 0.000000 16 H 4.883326 2.057597 3.033225 2.920007 1.815245 17 C 5.388730 2.626372 1.822479 2.665499 3.860951 18 H 5.836528 2.897534 2.401096 3.575220 4.053141 19 H 5.865316 3.614354 2.419687 2.913300 4.924576 16 17 18 19 16 H 0.000000 17 C 3.724553 0.000000 18 H 4.364342 1.110101 0.000000 19 H 4.574519 1.107324 1.773596 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 2.945005 -0.862895 0.139261 2 6 0 1.708021 -1.443264 -0.133955 3 6 0 0.553130 -0.648414 -0.268385 4 6 0 0.656404 0.744407 -0.116709 5 6 0 1.909618 1.320127 0.158776 6 6 0 3.047999 0.525849 0.283310 7 1 0 3.830141 -1.488457 0.242589 8 1 0 1.633227 -2.524157 -0.241487 9 6 0 -0.516728 1.685505 -0.190049 10 1 0 1.992615 2.400011 0.279825 11 1 0 4.012820 0.982723 0.494743 12 8 0 -1.729238 1.103984 -0.667687 13 16 0 -2.194048 -0.392147 -0.033737 14 8 0 -2.161669 -0.342284 1.428114 15 1 0 -0.343078 2.502231 -0.923208 16 1 0 -0.724848 2.123610 0.810578 17 6 0 -0.732964 -1.325040 -0.596207 18 1 0 -0.820180 -1.447839 -1.696043 19 1 0 -0.771565 -2.345016 -0.166876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1294756 0.7426608 0.6209682 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 343.3438703442 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001899 0.000526 -0.000006 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779873349180E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9977 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 -0.000025615 0.000013898 -0.000025486 2 6 0.000027489 -0.000026305 0.000044506 3 6 -0.000071033 0.000121342 0.000061385 4 6 -0.000051610 0.000267059 -0.000244003 5 6 0.000038345 -0.000117724 -0.000048155 6 6 0.000009145 0.000023354 0.000064636 7 1 -0.000004353 0.000007452 0.000004196 8 1 -0.000022111 0.000028673 0.000062939 9 6 -0.000143230 -0.000103052 0.000150493 10 1 0.000001326 -0.000008005 0.000009316 11 1 0.000001938 -0.000013633 -0.000028983 12 8 0.000154404 -0.000724203 0.000042191 13 16 -0.000030609 0.001067904 0.000255516 14 8 0.000009882 -0.000310669 -0.000272614 15 1 0.000051959 0.000023232 -0.000066689 16 1 -0.000002158 0.000085224 0.000021295 17 6 0.000065277 -0.000191138 0.000133697 18 1 -0.000003044 -0.000141500 -0.000131208 19 1 -0.000006001 -0.000001909 -0.000033033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067904 RMS 0.000200215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585962 RMS 0.000092432 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.41D-05 DEPred=-1.29D-05 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.2400D+00 1.9996D-01 Trust test= 1.87D+00 RLast= 6.67D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00397 0.01283 0.01615 0.01773 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02134 Eigenvalues --- 0.02514 0.04362 0.05779 0.06267 0.06689 Eigenvalues --- 0.07079 0.10164 0.10974 0.12031 0.12275 Eigenvalues --- 0.14603 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19513 0.21450 0.22002 0.22539 0.22782 Eigenvalues --- 0.23973 0.24655 0.32098 0.32256 0.32630 Eigenvalues --- 0.33028 0.33204 0.34188 0.34865 0.34935 Eigenvalues --- 0.34999 0.35045 0.37360 0.40591 0.41638 Eigenvalues --- 0.43793 0.45473 0.45842 0.46419 0.59710 Eigenvalues --- 0.91436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67111207D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72509 -0.52126 -0.11860 -0.16432 0.07909 Iteration 1 RMS(Cart)= 0.01436923 RMS(Int)= 0.00011620 Iteration 2 RMS(Cart)= 0.00014121 RMS(Int)= 0.00002357 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00002 0.00057 -0.00031 0.00025 2.63342 R2 2.64560 -0.00002 0.00037 -0.00047 -0.00010 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00026 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65479 0.00010 0.00070 -0.00021 0.00049 2.65529 R7 2.81520 0.00016 0.00193 -0.00010 0.00179 2.81699 R8 2.65766 -0.00006 0.00000 -0.00045 -0.00044 2.65723 R9 2.84545 -0.00012 -0.00084 -0.00042 -0.00121 2.84424 R10 2.63364 -0.00001 0.00039 -0.00035 0.00005 2.63369 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.69674 0.00009 -0.00147 0.00035 -0.00108 2.69566 R14 2.09982 -0.00002 -0.00047 0.00023 -0.00025 2.09958 R15 2.10134 -0.00001 -0.00013 0.00013 0.00000 2.10134 R16 3.19378 -0.00059 -0.00111 -0.00102 -0.00212 3.19166 R17 2.76478 0.00035 0.00050 0.00039 0.00089 2.76567 R18 3.44399 0.00013 -0.00018 -0.00002 -0.00024 3.44374 R19 2.09779 -0.00016 -0.00050 -0.00016 -0.00065 2.09713 R20 2.09254 0.00000 0.00052 0.00015 0.00067 2.09321 A1 2.09283 0.00000 0.00000 -0.00004 -0.00005 2.09279 A2 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00008 0.00001 2.09482 A4 2.10783 -0.00002 0.00003 0.00019 0.00021 2.10805 A5 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08167 0.00000 -0.00022 -0.00020 -0.00040 2.08126 A8 2.06301 -0.00004 -0.00058 -0.00139 -0.00194 2.06107 A9 2.13829 0.00004 0.00078 0.00162 0.00236 2.14065 A10 2.08577 -0.00002 0.00026 -0.00003 0.00021 2.08598 A11 2.16171 -0.00013 -0.00157 -0.00006 -0.00158 2.16012 A12 2.03526 0.00015 0.00145 0.00007 0.00150 2.03676 A13 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08888 A15 2.08587 -0.00001 0.00009 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00009 -0.00007 2.08978 A17 2.09631 -0.00001 -0.00012 0.00014 0.00001 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 2.00820 0.00003 -0.00020 -0.00132 -0.00142 2.00678 A20 1.94955 0.00003 0.00095 0.00027 0.00119 1.95074 A21 1.92648 0.00005 -0.00053 0.00078 0.00024 1.92672 A22 1.78386 0.00002 -0.00027 0.00031 0.00003 1.78389 A23 1.87833 -0.00007 0.00135 0.00038 0.00168 1.88002 A24 1.91070 -0.00007 -0.00134 -0.00046 -0.00180 1.90890 A25 2.05880 0.00017 -0.00183 0.00030 -0.00149 2.05731 A26 1.91616 0.00015 -0.00166 0.00094 -0.00072 1.91543 A27 1.68795 -0.00002 0.00052 0.00143 0.00190 1.68985 A28 1.88397 -0.00016 -0.00030 -0.00118 -0.00148 1.88249 A29 1.97328 -0.00005 0.00339 0.00157 0.00486 1.97814 A30 1.91355 -0.00002 -0.00144 0.00051 -0.00093 1.91262 A31 1.94243 0.00005 -0.00117 -0.00108 -0.00221 1.94023 A32 1.87487 0.00002 0.00111 -0.00027 0.00087 1.87574 A33 1.90064 0.00004 -0.00091 -0.00073 -0.00161 1.89903 A34 1.85407 -0.00003 -0.00117 -0.00008 -0.00127 1.85281 D1 0.00025 0.00000 0.00071 0.00000 0.00071 0.00096 D2 -3.13784 -0.00003 -0.00015 -0.00022 -0.00037 -3.13820 D3 3.13975 0.00000 -0.00011 0.00040 0.00029 3.14003 D4 0.00166 -0.00002 -0.00096 0.00018 -0.00079 0.00087 D5 0.00542 -0.00001 -0.00125 -0.00065 -0.00190 0.00352 D6 -3.13946 -0.00001 -0.00086 -0.00073 -0.00159 -3.14105 D7 -3.13407 -0.00001 -0.00043 -0.00105 -0.00148 -3.13556 D8 0.00423 -0.00002 -0.00005 -0.00113 -0.00117 0.00306 D9 -0.00602 0.00002 0.00097 0.00147 0.00244 -0.00358 D10 3.11384 0.00000 0.00005 0.00296 0.00299 3.11684 D11 3.13207 0.00005 0.00182 0.00169 0.00352 3.13559 D12 -0.03126 0.00003 0.00090 0.00318 0.00407 -0.02719 D13 0.00608 -0.00003 -0.00208 -0.00228 -0.00436 0.00172 D14 -3.10206 -0.00005 -0.00774 -0.00158 -0.00931 -3.11137 D15 -3.11280 0.00000 -0.00110 -0.00379 -0.00488 -3.11768 D16 0.06225 -0.00003 -0.00675 -0.00309 -0.00983 0.05242 D17 2.69605 0.00009 0.01687 0.00857 0.02544 2.72149 D18 -1.49571 0.00006 0.01949 0.00962 0.02909 -1.46661 D19 0.55037 0.00003 0.01644 0.00919 0.02564 0.57601 D20 -0.46803 0.00007 0.01590 0.01008 0.02598 -0.44205 D21 1.62340 0.00004 0.01853 0.01112 0.02963 1.65303 D22 -2.61371 0.00001 0.01547 0.01069 0.02617 -2.58753 D23 -0.00047 0.00002 0.00156 0.00166 0.00322 0.00275 D24 -3.13855 0.00000 -0.00004 0.00117 0.00113 -3.13742 D25 3.11005 0.00003 0.00676 0.00101 0.00777 3.11782 D26 -0.02803 0.00002 0.00516 0.00051 0.00568 -0.02235 D27 -0.19089 0.00010 -0.00849 -0.00510 -0.01358 -0.20447 D28 -2.21432 0.00003 -0.00870 -0.00482 -0.01351 -2.22783 D29 1.93873 0.00007 -0.00726 -0.00496 -0.01220 1.92653 D30 2.98327 0.00008 -0.01398 -0.00442 -0.01838 2.96488 D31 0.95984 0.00001 -0.01418 -0.00413 -0.01832 0.94152 D32 -1.17030 0.00005 -0.01275 -0.00427 -0.01700 -1.18730 D33 -0.00533 0.00000 0.00011 -0.00018 -0.00006 -0.00539 D34 3.13955 0.00001 -0.00027 -0.00010 -0.00037 3.13918 D35 3.13276 0.00001 0.00171 0.00031 0.00202 3.13478 D36 -0.00554 0.00002 0.00132 0.00039 0.00171 -0.00383 D37 0.80272 0.00004 0.01233 0.00568 0.01806 0.82078 D38 2.91897 0.00011 0.01322 0.00552 0.01878 2.93774 D39 -1.35268 0.00001 0.01212 0.00529 0.01743 -1.33524 D40 0.88577 -0.00017 -0.00287 0.00018 -0.00268 0.88308 D41 -1.06621 -0.00002 -0.00231 0.00060 -0.00169 -1.06790 D42 0.85050 -0.00006 -0.01077 -0.00858 -0.01938 0.83112 D43 -1.26298 -0.00001 -0.01182 -0.01002 -0.02185 -1.28483 D44 3.01920 0.00000 -0.01058 -0.00941 -0.02002 2.99918 D45 -1.12790 -0.00017 -0.00911 -0.00985 -0.01896 -1.14686 D46 3.04181 -0.00012 -0.01015 -0.01129 -0.02144 3.02037 D47 1.04080 -0.00011 -0.00891 -0.01069 -0.01960 1.02119 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.061515 0.001800 NO RMS Displacement 0.014365 0.001200 NO Predicted change in Energy=-9.811801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084300 -0.187273 0.108904 2 6 0 0.177152 -0.555337 0.572847 3 6 0 1.264736 0.335420 0.487426 4 6 0 1.068077 1.606826 -0.077558 5 6 0 -0.208230 1.967487 -0.544677 6 6 0 -1.279496 1.080945 -0.450870 7 1 0 -1.916620 -0.885663 0.179361 8 1 0 0.323688 -1.544175 1.004338 9 6 0 2.164532 2.622808 -0.253381 10 1 0 -0.362906 2.951420 -0.986911 11 1 0 -2.263331 1.372006 -0.813758 12 8 0 3.380861 2.320442 0.427771 13 16 0 3.999182 0.755453 0.282671 14 8 0 4.060764 0.377112 -1.129771 15 1 0 1.888799 3.606420 0.183547 16 1 0 2.403651 2.752168 -1.331618 17 6 0 2.579847 -0.108316 1.031237 18 1 0 2.613373 0.080852 2.124236 19 1 0 2.717969 -1.199833 0.902935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393548 0.000000 3 C 2.436075 1.408398 0.000000 4 C 2.808253 2.427287 1.405117 0.000000 5 C 2.416125 2.786041 2.428685 1.406143 0.000000 6 C 1.399937 2.418107 2.812352 2.434546 1.393689 7 H 1.088792 2.155882 3.421546 3.897040 3.403423 8 H 2.150678 1.088788 2.164637 3.413711 3.874811 9 C 4.310768 3.838351 2.567210 1.505107 2.478770 10 H 3.401854 3.875803 3.415603 2.163925 1.089779 11 H 2.161659 3.404891 3.900622 3.419856 2.156488 12 O 5.131079 4.307540 2.902043 2.472565 3.735213 13 S 5.173076 4.050960 2.774084 3.073430 4.455990 14 O 5.322080 4.341752 3.230299 3.402282 4.593032 15 H 4.820477 4.516803 3.343835 2.177186 2.759337 16 H 4.783432 4.418583 3.232138 2.160609 2.838472 17 C 3.779273 2.486542 1.490687 2.540981 3.816522 18 H 4.219744 2.957484 2.136065 3.092642 4.317863 19 H 4.014102 2.641985 2.154422 3.400124 4.548642 6 7 8 9 10 6 C 0.000000 7 H 2.161171 0.000000 8 H 3.402806 2.476530 0.000000 9 C 3.778581 5.399299 4.725920 0.000000 10 H 2.150850 4.300862 4.964561 2.652169 0.000000 11 H 1.088272 2.490695 4.301425 4.635138 2.477124 12 O 4.901765 6.197106 4.961250 1.426482 4.051575 13 S 5.339332 6.140084 4.395264 2.672135 5.045981 14 O 5.429058 6.248003 4.712909 3.067068 5.120188 15 H 4.101049 5.887277 5.445356 1.111048 2.620911 16 H 4.139357 5.846504 5.314274 1.111983 2.795060 17 C 4.301804 4.642001 2.674448 3.046600 4.700500 18 H 4.773446 5.023696 3.022837 3.509425 5.174711 19 H 4.797339 4.701242 2.421040 4.031866 5.504199 11 12 13 14 15 11 H 0.000000 12 O 5.856435 0.000000 13 S 6.387594 1.688954 0.000000 14 O 6.409669 2.581615 1.463531 0.000000 15 H 4.819482 1.984852 3.548458 4.107392 0.000000 16 H 4.894257 2.058344 3.022999 2.903043 1.813985 17 C 5.389966 2.627672 1.822350 2.664340 3.872388 18 H 5.837905 2.912524 2.401441 3.573692 4.089121 19 H 5.862998 3.613522 2.418548 2.902025 4.930021 16 17 18 19 16 H 0.000000 17 C 3.714364 0.000000 18 H 4.372967 1.109755 0.000000 19 H 4.550861 1.107677 1.772758 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 2.950998 -0.860959 0.134251 2 6 0 1.713091 -1.443298 -0.131163 3 6 0 0.555889 -0.650548 -0.257713 4 6 0 0.658655 0.742884 -0.108926 5 6 0 1.912083 1.320234 0.160934 6 6 0 3.052433 0.527765 0.279101 7 1 0 3.837886 -1.485053 0.231233 8 1 0 1.639781 -2.524182 -0.239669 9 6 0 -0.515557 1.681288 -0.186201 10 1 0 1.994229 2.400291 0.280709 11 1 0 4.017591 0.986062 0.485909 12 8 0 -1.720377 1.099203 -0.680607 13 16 0 -2.197561 -0.390085 -0.042734 14 8 0 -2.186029 -0.328271 1.419446 15 1 0 -0.337944 2.504770 -0.910604 16 1 0 -0.733998 2.111910 0.815474 17 6 0 -0.731237 -1.332846 -0.573823 18 1 0 -0.812108 -1.485123 -1.670103 19 1 0 -0.771352 -2.341889 -0.118664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1378400 0.7402368 0.6189377 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 343.2680403474 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002026 0.000959 0.000187 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779994050177E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9977 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 0.000061203 0.000005010 -0.000056836 2 6 -0.000043204 -0.000002153 0.000035975 3 6 0.000323259 0.000100693 0.000020242 4 6 -0.000040032 -0.000211154 0.000296057 5 6 -0.000052833 -0.000013841 0.000042468 6 6 0.000002006 -0.000059836 0.000000140 7 1 0.000004633 0.000007690 0.000017373 8 1 -0.000013486 0.000000977 0.000017585 9 6 -0.000214287 0.000272252 -0.000401904 10 1 0.000004839 0.000007473 -0.000033081 11 1 0.000006994 -0.000006651 -0.000021083 12 8 0.000376920 -0.000395439 0.000227253 13 16 -0.000057863 0.000594515 0.000065102 14 8 0.000002297 -0.000220653 -0.000056208 15 1 -0.000015273 0.000065718 0.000045444 16 1 0.000051476 0.000065003 -0.000067773 17 6 -0.000417242 -0.000233819 -0.000023770 18 1 0.000061519 -0.000007481 -0.000016617 19 1 -0.000040925 0.000031697 -0.000090368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594515 RMS 0.000166329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381586 RMS 0.000082281 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.21D-05 DEPred=-9.81D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 1.2400D+00 2.9682D-01 Trust test= 1.23D+00 RLast= 9.89D-02 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00329 0.01348 0.01613 0.01772 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02580 0.04399 0.05771 0.06176 0.06764 Eigenvalues --- 0.07131 0.10237 0.11003 0.12006 0.12276 Eigenvalues --- 0.14425 0.15998 0.16001 0.16004 0.16027 Eigenvalues --- 0.19534 0.21761 0.22002 0.22580 0.22848 Eigenvalues --- 0.24270 0.24646 0.32065 0.32335 0.32727 Eigenvalues --- 0.32965 0.33205 0.34336 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37842 0.41563 0.41636 Eigenvalues --- 0.44539 0.45842 0.46381 0.46779 0.63426 Eigenvalues --- 0.91240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.31151041D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54885 -0.72689 0.17872 0.03643 -0.03712 Iteration 1 RMS(Cart)= 0.01109297 RMS(Int)= 0.00007963 Iteration 2 RMS(Cart)= 0.00008932 RMS(Int)= 0.00003522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00007 -0.00007 0.00029 0.00022 2.63365 R2 2.64550 -0.00006 -0.00019 0.00024 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00002 -0.00019 0.00061 0.00041 2.66189 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65529 -0.00005 0.00009 0.00006 0.00012 2.65540 R7 2.81699 -0.00034 0.00054 -0.00026 0.00028 2.81727 R8 2.65723 0.00005 -0.00028 0.00040 0.00012 2.65734 R9 2.84424 0.00023 -0.00045 0.00047 0.00001 2.84425 R10 2.63369 0.00000 -0.00012 0.00037 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.69566 0.00038 -0.00036 0.00046 0.00011 2.69577 R14 2.09958 0.00008 -0.00008 0.00006 -0.00002 2.09955 R15 2.10134 0.00008 -0.00004 0.00014 0.00010 2.10144 R16 3.19166 -0.00022 -0.00044 -0.00039 -0.00081 3.19085 R17 2.76567 0.00011 0.00040 0.00018 0.00057 2.76625 R18 3.44374 0.00012 -0.00033 0.00034 0.00001 3.44375 R19 2.09713 -0.00002 -0.00018 0.00004 -0.00014 2.09699 R20 2.09321 -0.00003 0.00034 0.00013 0.00047 2.09368 A1 2.09279 0.00000 0.00000 -0.00007 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A4 2.10805 0.00001 0.00013 0.00017 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A7 2.08126 0.00002 -0.00020 -0.00014 -0.00032 2.08094 A8 2.06107 -0.00014 -0.00110 -0.00082 -0.00183 2.05924 A9 2.14065 0.00012 0.00131 0.00096 0.00216 2.14281 A10 2.08598 -0.00005 0.00008 -0.00002 0.00008 2.08606 A11 2.16012 0.00008 -0.00057 0.00015 -0.00054 2.15958 A12 2.03676 -0.00002 0.00053 -0.00015 0.00047 2.03723 A13 2.10850 0.00002 0.00006 0.00015 0.00019 2.10869 A14 2.08888 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00010 2.08571 A16 2.08978 0.00000 -0.00006 -0.00009 -0.00014 2.08964 A17 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 2.00678 -0.00022 -0.00079 -0.00138 -0.00230 2.00448 A20 1.95074 0.00005 0.00050 0.00022 0.00075 1.95149 A21 1.92672 0.00011 0.00013 0.00073 0.00088 1.92759 A22 1.78389 0.00007 0.00006 -0.00036 -0.00025 1.78364 A23 1.88002 0.00003 0.00072 0.00070 0.00146 1.88147 A24 1.90890 -0.00003 -0.00063 0.00006 -0.00058 1.90832 A25 2.05731 0.00000 -0.00100 -0.00047 -0.00156 2.05576 A26 1.91543 0.00011 -0.00090 0.00053 -0.00034 1.91510 A27 1.68985 0.00010 0.00139 0.00126 0.00254 1.69239 A28 1.88249 -0.00017 -0.00062 -0.00098 -0.00161 1.88088 A29 1.97814 -0.00006 0.00255 0.00090 0.00333 1.98146 A30 1.91262 0.00004 -0.00041 0.00046 0.00007 1.91269 A31 1.94023 0.00000 -0.00117 -0.00079 -0.00192 1.93830 A32 1.87574 -0.00004 0.00023 -0.00039 -0.00014 1.87560 A33 1.89903 0.00004 -0.00088 -0.00050 -0.00132 1.89771 A34 1.85281 0.00002 -0.00046 0.00029 -0.00018 1.85262 D1 0.00096 -0.00002 0.00032 -0.00078 -0.00046 0.00050 D2 -3.13820 -0.00001 -0.00014 -0.00008 -0.00022 -3.13843 D3 3.14003 -0.00001 0.00024 -0.00067 -0.00043 3.13961 D4 0.00087 0.00000 -0.00022 0.00003 -0.00019 0.00068 D5 0.00352 -0.00001 -0.00070 -0.00047 -0.00116 0.00236 D6 -3.14105 -0.00001 -0.00050 -0.00041 -0.00091 3.14123 D7 -3.13556 -0.00002 -0.00062 -0.00058 -0.00120 -3.13675 D8 0.00306 -0.00002 -0.00042 -0.00052 -0.00094 0.00212 D9 -0.00358 0.00003 0.00087 0.00130 0.00217 -0.00141 D10 3.11684 0.00003 0.00117 0.00143 0.00260 3.11943 D11 3.13559 0.00001 0.00133 0.00060 0.00193 3.13752 D12 -0.02719 0.00002 0.00163 0.00073 0.00236 -0.02483 D13 0.00172 -0.00001 -0.00168 -0.00058 -0.00225 -0.00053 D14 -3.11137 0.00004 -0.00311 0.00041 -0.00269 -3.11405 D15 -3.11768 -0.00001 -0.00195 -0.00069 -0.00265 -3.12033 D16 0.05242 0.00004 -0.00339 0.00030 -0.00308 0.04933 D17 2.72149 0.00004 0.01250 0.00612 0.01865 2.74014 D18 -1.46661 -0.00002 0.01419 0.00654 0.02072 -1.44589 D19 0.57601 0.00003 0.01266 0.00671 0.01940 0.59540 D20 -0.44205 0.00005 0.01279 0.00624 0.01906 -0.42299 D21 1.65303 -0.00002 0.01447 0.00666 0.02113 1.67416 D22 -2.58753 0.00004 0.01295 0.00683 0.01980 -2.56773 D23 0.00275 -0.00001 0.00132 -0.00066 0.00066 0.00341 D24 -3.13742 0.00003 0.00031 0.00076 0.00108 -3.13635 D25 3.11782 -0.00006 0.00264 -0.00158 0.00105 3.11887 D26 -0.02235 -0.00002 0.00163 -0.00016 0.00147 -0.02089 D27 -0.20447 0.00000 -0.00864 -0.00656 -0.01520 -0.21967 D28 -2.22783 0.00002 -0.00855 -0.00533 -0.01387 -2.24170 D29 1.92653 -0.00004 -0.00817 -0.00607 -0.01426 1.91227 D30 2.96488 0.00005 -0.01003 -0.00559 -0.01561 2.94927 D31 0.94152 0.00007 -0.00994 -0.00436 -0.01429 0.92724 D32 -1.18730 0.00001 -0.00956 -0.00510 -0.01468 -1.20198 D33 -0.00539 0.00002 -0.00012 0.00119 0.00106 -0.00433 D34 3.13918 0.00003 -0.00032 0.00113 0.00081 3.13999 D35 3.13478 -0.00002 0.00088 -0.00023 0.00065 3.13543 D36 -0.00383 -0.00002 0.00068 -0.00029 0.00039 -0.00344 D37 0.82078 -0.00003 0.00956 0.00574 0.01528 0.83606 D38 2.93774 -0.00004 0.00979 0.00503 0.01480 2.95254 D39 -1.33524 -0.00003 0.00939 0.00521 0.01460 -1.32064 D40 0.88308 -0.00013 -0.00068 -0.00053 -0.00119 0.88189 D41 -1.06790 -0.00002 -0.00036 -0.00015 -0.00044 -1.06834 D42 0.83112 0.00000 -0.01029 -0.00586 -0.01617 0.81495 D43 -1.28483 0.00002 -0.01153 -0.00674 -0.01826 -1.30309 D44 2.99918 -0.00001 -0.01067 -0.00662 -0.01731 2.98187 D45 -1.14686 -0.00012 -0.00971 -0.00669 -0.01639 -1.16325 D46 3.02037 -0.00010 -0.01094 -0.00756 -0.01848 3.00188 D47 1.02119 -0.00013 -0.01009 -0.00745 -0.01754 1.00366 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.047515 0.001800 NO RMS Displacement 0.011091 0.001200 NO Predicted change in Energy=-3.239152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086941 -0.184953 0.114625 2 6 0 0.175361 -0.553395 0.576308 3 6 0 1.264302 0.335513 0.485515 4 6 0 1.067164 1.606543 -0.080300 5 6 0 -0.209915 1.967560 -0.545219 6 6 0 -1.281966 1.082142 -0.447836 7 1 0 -1.919922 -0.882184 0.189004 8 1 0 0.321468 -1.541346 1.010064 9 6 0 2.164232 2.621460 -0.258490 10 1 0 -0.364567 2.950862 -0.988982 11 1 0 -2.266135 1.373354 -0.809778 12 8 0 3.373478 2.325625 0.438088 13 16 0 4.001631 0.764678 0.296707 14 8 0 4.081463 0.390291 -1.116189 15 1 0 1.885064 3.609841 0.165268 16 1 0 2.412760 2.739652 -1.335936 17 6 0 2.579935 -0.112502 1.024936 18 1 0 2.609860 0.057205 2.121154 19 1 0 2.720475 -1.201585 0.877791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.436552 1.408613 0.000000 4 C 2.808491 2.427298 1.405178 0.000000 5 C 2.416171 2.785942 2.428848 1.406206 0.000000 6 C 1.399975 2.418192 2.812842 2.434849 1.393823 7 H 1.088815 2.155995 3.421985 3.897303 3.403564 8 H 2.150634 1.088825 2.164875 3.413819 3.874751 9 C 4.311067 3.838255 2.566900 1.505114 2.479188 10 H 3.401928 3.875754 3.415758 2.163967 1.089828 11 H 2.161791 3.405070 3.901139 3.420147 2.156645 12 O 5.128642 4.305323 2.900245 2.470807 3.733069 13 S 5.179625 4.056579 2.777193 3.076030 4.460143 14 O 5.343989 4.360358 3.241120 3.411500 4.607571 15 H 4.820358 4.519355 3.348004 2.177721 2.755144 16 H 4.785954 4.416649 3.227464 2.161293 2.846012 17 C 3.778875 2.485484 1.490833 2.542663 3.817762 18 H 4.213210 2.947230 2.136188 3.102701 4.325521 19 H 4.014023 2.643605 2.153367 3.396609 4.544845 6 7 8 9 10 6 C 0.000000 7 H 2.161280 0.000000 8 H 3.402817 2.476380 0.000000 9 C 3.779105 5.399638 4.725882 0.000000 10 H 2.150948 4.301049 4.964551 2.652724 0.000000 11 H 1.088300 2.490960 4.301510 4.635714 2.477218 12 O 4.899415 6.194526 4.959373 1.426540 4.049744 13 S 5.345233 6.147238 4.401162 2.670565 5.049364 14 O 5.449012 6.272108 4.731780 3.064236 5.132240 15 H 4.098199 5.887000 5.449151 1.111037 2.612927 16 H 4.145728 5.849382 5.310759 1.112036 2.806872 17 C 4.302384 4.641110 2.672544 3.048695 4.702144 18 H 4.774570 5.013440 3.004434 3.526570 5.185886 19 H 4.795021 4.702097 2.426554 4.026936 5.499558 11 12 13 14 15 11 H 0.000000 12 O 5.853992 0.000000 13 S 6.393722 1.688526 0.000000 14 O 6.430576 2.581190 1.463836 0.000000 15 H 4.815086 1.984695 3.548532 4.102658 0.000000 16 H 4.902619 2.059504 3.015054 2.890044 1.813644 17 C 5.390579 2.630316 1.822356 2.663045 3.883003 18 H 5.839344 2.926013 2.401282 3.571688 4.119714 19 H 5.860416 3.613995 2.417687 2.891767 4.935121 16 17 18 19 16 H 0.000000 17 C 3.706271 0.000000 18 H 4.380165 1.109680 0.000000 19 H 4.530852 1.107928 1.772777 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 2.955111 -0.860109 0.131347 2 6 0 1.716434 -1.443433 -0.128882 3 6 0 0.557665 -0.651783 -0.250284 4 6 0 0.660457 0.741991 -0.104160 5 6 0 1.914588 1.320337 0.160577 6 6 0 3.056041 0.528754 0.275575 7 1 0 3.842858 -1.483574 0.224710 8 1 0 1.643809 -2.524430 -0.237095 9 6 0 -0.514751 1.679295 -0.179763 10 1 0 1.996421 2.400589 0.279251 11 1 0 4.021507 0.987907 0.479169 12 8 0 -1.713829 1.097449 -0.688372 13 16 0 -2.199794 -0.388516 -0.050511 14 8 0 -2.205093 -0.320559 1.411737 15 1 0 -0.334989 2.509867 -0.895471 16 1 0 -0.740661 2.100726 0.824221 17 6 0 -0.729513 -1.338248 -0.557725 18 1 0 -0.806407 -1.512454 -1.650945 19 1 0 -0.770667 -2.338329 -0.082700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1435577 0.7384983 0.6173028 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 343.1950988424 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001122 0.000732 0.000162 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044448435E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 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 0.000185324 0.000043664 -0.000026289 2 6 -0.000112269 0.000087949 -0.000054707 3 6 0.000207730 0.000096960 -0.000000984 4 6 -0.000066187 -0.000281274 0.000306461 5 6 -0.000077086 -0.000102453 0.000033759 6 6 0.000130023 -0.000024550 0.000026371 7 1 0.000021528 0.000021741 0.000011902 8 1 -0.000002801 0.000020819 -0.000002701 9 6 -0.000214529 0.000269024 -0.000390900 10 1 0.000007344 -0.000011416 -0.000002112 11 1 0.000029787 -0.000010438 -0.000001034 12 8 0.000333019 -0.000293788 0.000166823 13 16 -0.000026006 0.000388297 -0.000025142 14 8 -0.000011754 -0.000130146 0.000046075 15 1 -0.000044853 0.000046503 0.000051245 16 1 0.000035495 0.000012148 -0.000026987 17 6 -0.000419575 -0.000189975 -0.000031124 18 1 0.000047911 0.000025575 -0.000002974 19 1 -0.000023102 0.000031361 -0.000077682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419575 RMS 0.000146827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339140 RMS 0.000078750 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.24D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 1.2400D+00 2.3687D-01 Trust test= 1.56D+00 RLast= 7.90D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00260 0.01441 0.01612 0.01742 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02136 Eigenvalues --- 0.02520 0.04366 0.05481 0.05980 0.06770 Eigenvalues --- 0.07158 0.10272 0.10962 0.11874 0.12138 Eigenvalues --- 0.14057 0.15992 0.16001 0.16003 0.16024 Eigenvalues --- 0.19538 0.21640 0.22001 0.22546 0.22885 Eigenvalues --- 0.24371 0.24691 0.31759 0.32291 0.32825 Eigenvalues --- 0.32882 0.33215 0.34346 0.34871 0.34932 Eigenvalues --- 0.35001 0.35036 0.37778 0.40195 0.41565 Eigenvalues --- 0.43822 0.45125 0.45857 0.46549 0.67064 Eigenvalues --- 0.91617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11462083D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08178 -0.72294 -1.00597 0.51983 0.12730 Iteration 1 RMS(Cart)= 0.00904784 RMS(Int)= 0.00005123 Iteration 2 RMS(Cart)= 0.00006179 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00023 -0.00027 -0.00013 -0.00041 2.63324 R2 2.64557 -0.00015 -0.00032 0.00008 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66189 -0.00011 -0.00005 0.00032 0.00028 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65540 -0.00017 -0.00035 -0.00006 -0.00041 2.65500 R7 2.81727 -0.00034 -0.00065 0.00006 -0.00059 2.81667 R8 2.65734 -0.00007 -0.00011 0.00009 -0.00002 2.65732 R9 2.84425 0.00015 0.00015 -0.00002 0.00013 2.84438 R10 2.63394 -0.00018 -0.00015 -0.00017 -0.00032 2.63362 R11 2.05948 -0.00001 0.00010 -0.00005 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.69577 0.00033 0.00071 0.00027 0.00097 2.69674 R14 2.09955 0.00007 0.00023 -0.00008 0.00015 2.09970 R15 2.10144 0.00004 0.00009 -0.00018 -0.00008 2.10136 R16 3.19085 -0.00015 -0.00079 -0.00087 -0.00165 3.18920 R17 2.76625 -0.00001 0.00052 -0.00015 0.00037 2.76662 R18 3.44375 0.00010 0.00004 0.00072 0.00076 3.44452 R19 2.09699 0.00000 0.00000 -0.00012 -0.00012 2.09687 R20 2.09368 -0.00002 0.00038 0.00003 0.00041 2.09409 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00034 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08094 0.00000 -0.00029 -0.00012 -0.00041 2.08053 A8 2.05924 -0.00010 -0.00214 0.00018 -0.00198 2.05726 A9 2.14281 0.00010 0.00246 -0.00006 0.00241 2.14522 A10 2.08606 -0.00003 -0.00002 0.00007 0.00006 2.08612 A11 2.15958 0.00011 -0.00005 0.00037 0.00034 2.15992 A12 2.03723 -0.00008 0.00001 -0.00043 -0.00042 2.03681 A13 2.10869 0.00000 0.00024 -0.00001 0.00023 2.10892 A14 2.08879 0.00000 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08571 0.00000 -0.00019 0.00010 -0.00009 2.08562 A16 2.08964 0.00000 -0.00020 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00006 0.00005 0.00000 2.09709 A19 2.00448 -0.00020 -0.00267 0.00032 -0.00233 2.00215 A20 1.95149 0.00002 0.00054 -0.00035 0.00018 1.95168 A21 1.92759 0.00006 0.00138 -0.00006 0.00130 1.92890 A22 1.78364 0.00008 0.00000 -0.00003 -0.00005 1.78359 A23 1.88147 0.00003 0.00091 -0.00020 0.00071 1.88218 A24 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A25 2.05576 -0.00002 -0.00069 0.00104 0.00039 2.05615 A26 1.91510 0.00008 0.00045 0.00068 0.00114 1.91624 A27 1.69239 0.00007 0.00307 0.00044 0.00351 1.69590 A28 1.88088 -0.00014 -0.00197 -0.00064 -0.00260 1.87828 A29 1.98146 -0.00005 0.00268 -0.00031 0.00238 1.98385 A30 1.91269 0.00003 0.00079 0.00011 0.00091 1.91361 A31 1.93830 0.00000 -0.00201 0.00019 -0.00183 1.93647 A32 1.87560 -0.00003 -0.00054 0.00002 -0.00053 1.87508 A33 1.89771 0.00002 -0.00130 -0.00022 -0.00151 1.89620 A34 1.85262 0.00003 0.00025 0.00024 0.00050 1.85312 D1 0.00050 -0.00001 -0.00056 -0.00004 -0.00060 -0.00010 D2 -3.13843 0.00000 -0.00019 -0.00011 -0.00030 -3.13872 D3 3.13961 0.00000 -0.00012 -0.00014 -0.00026 3.13935 D4 0.00068 0.00001 0.00025 -0.00021 0.00004 0.00072 D5 0.00236 0.00000 -0.00101 0.00014 -0.00087 0.00149 D6 3.14123 0.00000 -0.00079 -0.00010 -0.00089 3.14034 D7 -3.13675 -0.00001 -0.00145 0.00024 -0.00121 -3.13796 D8 0.00212 -0.00001 -0.00123 0.00000 -0.00123 0.00089 D9 -0.00141 0.00001 0.00221 -0.00022 0.00199 0.00058 D10 3.11943 0.00002 0.00362 -0.00019 0.00343 3.12286 D11 3.13752 0.00000 0.00183 -0.00014 0.00169 3.13920 D12 -0.02483 0.00001 0.00324 -0.00011 0.00313 -0.02170 D13 -0.00053 0.00000 -0.00227 0.00037 -0.00190 -0.00243 D14 -3.11405 0.00005 -0.00065 -0.00024 -0.00089 -3.11495 D15 -3.12033 -0.00001 -0.00369 0.00033 -0.00336 -3.12369 D16 0.04933 0.00004 -0.00207 -0.00028 -0.00235 0.04698 D17 2.74014 0.00002 0.01596 -0.00089 0.01507 2.75521 D18 -1.44589 -0.00003 0.01762 -0.00100 0.01664 -1.42926 D19 0.59540 0.00003 0.01723 -0.00052 0.01671 0.61211 D20 -0.42299 0.00003 0.01739 -0.00086 0.01653 -0.40646 D21 1.67416 -0.00002 0.01905 -0.00096 0.01810 1.69226 D22 -2.56773 0.00003 0.01865 -0.00049 0.01817 -2.54956 D23 0.00341 -0.00001 0.00073 -0.00027 0.00046 0.00387 D24 -3.13635 0.00002 0.00132 -0.00042 0.00090 -3.13544 D25 3.11887 -0.00005 -0.00076 0.00031 -0.00047 3.11840 D26 -0.02089 -0.00003 -0.00017 0.00016 -0.00002 -0.02091 D27 -0.21967 -0.00001 -0.01350 0.00265 -0.01087 -0.23053 D28 -2.24170 0.00001 -0.01209 0.00272 -0.00938 -2.25108 D29 1.91227 -0.00005 -0.01317 0.00256 -0.01062 1.90166 D30 2.94927 0.00004 -0.01193 0.00204 -0.00989 2.93938 D31 0.92724 0.00005 -0.01052 0.00212 -0.00841 0.91883 D32 -1.20198 -0.00001 -0.01160 0.00196 -0.00964 -1.21162 D33 -0.00433 0.00001 0.00092 0.00002 0.00094 -0.00339 D34 3.13999 0.00001 0.00070 0.00026 0.00096 3.14095 D35 3.13543 -0.00002 0.00033 0.00016 0.00049 3.13593 D36 -0.00344 -0.00001 0.00012 0.00040 0.00051 -0.00292 D37 0.83606 -0.00004 0.01206 -0.00323 0.00882 0.84487 D38 2.95254 -0.00006 0.01129 -0.00351 0.00777 2.96032 D39 -1.32064 -0.00001 0.01142 -0.00321 0.00819 -1.31245 D40 0.88189 -0.00009 0.00075 0.00147 0.00223 0.88412 D41 -1.06834 0.00001 0.00147 0.00179 0.00324 -1.06510 D42 0.81495 0.00000 -0.01593 0.00018 -0.01574 0.79921 D43 -1.30309 0.00002 -0.01827 0.00023 -0.01804 -1.32113 D44 2.98187 -0.00001 -0.01763 0.00004 -0.01759 2.96428 D45 -1.16325 -0.00007 -0.01712 -0.00056 -0.01768 -1.18093 D46 3.00188 -0.00006 -0.01947 -0.00052 -0.01997 2.98191 D47 1.00366 -0.00009 -0.01883 -0.00070 -0.01953 0.98413 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042264 0.001800 NO RMS Displacement 0.009049 0.001200 NO Predicted change in Energy=-1.985977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088515 -0.183023 0.119030 2 6 0 0.174059 -0.551259 0.579480 3 6 0 1.263946 0.336320 0.484847 4 6 0 1.066267 1.606765 -0.081560 5 6 0 -0.211304 1.967639 -0.545206 6 6 0 -1.283548 1.082977 -0.445568 7 1 0 -1.921823 -0.879510 0.196331 8 1 0 0.319878 -1.538407 1.015172 9 6 0 2.163174 2.621349 -0.263173 10 1 0 -0.366008 2.950384 -0.990240 11 1 0 -2.267786 1.373955 -0.807420 12 8 0 3.368251 2.330168 0.443573 13 16 0 4.003296 0.772385 0.308689 14 8 0 4.099627 0.396825 -1.103068 15 1 0 1.881542 3.612873 0.151727 16 1 0 2.417859 2.731458 -1.339992 17 6 0 2.579488 -0.116033 1.019982 18 1 0 2.607593 0.036511 2.118703 19 1 0 2.721752 -1.202616 0.855426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393451 0.000000 3 C 2.436722 1.408761 0.000000 4 C 2.808321 2.426949 1.404964 0.000000 5 C 2.415793 2.785367 2.428697 1.406195 0.000000 6 C 1.399844 2.417864 2.812986 2.434849 1.393651 7 H 1.088793 2.155753 3.422076 3.897111 3.403235 8 H 2.150282 1.088831 2.164974 3.413507 3.874183 9 C 4.310924 3.838240 2.567002 1.505180 2.478916 10 H 3.401579 3.875203 3.415547 2.163891 1.089852 11 H 2.161751 3.404783 3.901252 3.420085 2.156463 12 O 5.126814 4.303947 2.899178 2.469454 3.731263 13 S 5.184141 4.060593 2.779428 3.078087 4.463252 14 O 5.361583 4.374919 3.250573 3.421799 4.621990 15 H 4.819869 4.520892 3.350849 2.177972 2.751820 16 H 4.787233 4.415342 3.224629 2.162263 2.850894 17 C 3.777625 2.483859 1.490518 2.543869 3.818380 18 H 4.208100 2.938839 2.136530 3.111678 4.332649 19 H 4.012479 2.644079 2.151942 3.392816 4.540386 6 7 8 9 10 6 C 0.000000 7 H 2.161199 0.000000 8 H 3.402410 2.475858 0.000000 9 C 3.778856 5.399478 4.726043 0.000000 10 H 2.150758 4.300767 4.964007 2.652103 0.000000 11 H 1.088269 2.491046 4.301128 4.635256 2.476956 12 O 4.897479 6.192580 4.958344 1.427055 4.047861 13 S 5.349401 6.152106 4.405274 2.670532 5.051902 14 O 5.466415 6.290893 4.745373 3.066559 5.145415 15 H 4.095721 5.886347 5.451607 1.111115 2.606619 16 H 4.149446 5.850830 5.308490 1.111992 2.814279 17 C 4.302152 4.639299 2.670020 3.051732 4.703175 18 H 4.776145 5.005020 2.988610 3.542913 5.196007 19 H 4.791550 4.701233 2.430488 4.023181 5.494375 11 12 13 14 15 11 H 0.000000 12 O 5.851857 0.000000 13 S 6.397972 1.687650 0.000000 14 O 6.448732 2.581632 1.464030 0.000000 15 H 4.811407 1.985147 3.548921 4.103337 0.000000 16 H 4.907312 2.060432 3.011598 2.887038 1.813767 17 C 5.390318 2.634065 1.822760 2.661050 3.891752 18 H 5.841256 2.940327 2.401176 3.568725 4.145661 19 H 5.856558 3.614989 2.417003 2.879661 4.938631 16 17 18 19 16 H 0.000000 17 C 3.701865 0.000000 18 H 4.388771 1.109616 0.000000 19 H 4.515434 1.108143 1.773228 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 2.957684 -0.860188 0.129100 2 6 0 1.718568 -1.443455 -0.127995 3 6 0 0.558922 -0.652237 -0.245481 4 6 0 0.662348 0.741436 -0.100899 5 6 0 1.917135 1.319793 0.160628 6 6 0 3.058808 0.528516 0.273449 7 1 0 3.845733 -1.483605 0.219611 8 1 0 1.646084 -2.524431 -0.236569 9 6 0 -0.512704 1.679275 -0.173556 10 1 0 1.999132 2.400098 0.278931 11 1 0 4.024506 0.987811 0.475450 12 8 0 -1.708754 1.098174 -0.691505 13 16 0 -2.201375 -0.386325 -0.057668 14 8 0 -2.221735 -0.318780 1.404662 15 1 0 -0.331193 2.514621 -0.883364 16 1 0 -0.743196 2.093926 0.832160 17 6 0 -0.727880 -1.342075 -0.545326 18 1 0 -0.802506 -1.534904 -1.635508 19 1 0 -0.769942 -2.333858 -0.052804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476380 0.7371835 0.6159059 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 343.1303887392 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000390 0.000622 0.000227 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079582067E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 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 0.000071222 -0.000058559 0.000046479 2 6 -0.000090207 0.000005690 -0.000024545 3 6 0.000054778 0.000053563 -0.000031953 4 6 0.000063536 -0.000147330 0.000114565 5 6 -0.000090911 0.000016106 -0.000026495 6 6 0.000030191 0.000073964 -0.000034612 7 1 -0.000004458 0.000003388 -0.000005635 8 1 0.000017542 0.000002248 -0.000005542 9 6 0.000002958 0.000079476 -0.000094618 10 1 0.000005029 0.000001528 0.000008880 11 1 -0.000002208 -0.000006602 0.000007724 12 8 0.000058120 -0.000106602 0.000009553 13 16 -0.000016560 0.000122238 -0.000081734 14 8 -0.000012831 -0.000000101 0.000076827 15 1 -0.000004631 -0.000009791 0.000017901 16 1 0.000000941 -0.000031460 0.000021986 17 6 -0.000094414 -0.000028380 0.000035932 18 1 -0.000005104 0.000016372 -0.000012384 19 1 0.000017006 0.000014254 -0.000022330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147330 RMS 0.000052156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111919 RMS 0.000023592 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.51D-06 DEPred=-1.99D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 1.2400D+00 2.0360D-01 Trust test= 1.77D+00 RLast= 6.79D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00304 0.01386 0.01612 0.01721 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02469 0.04297 0.05209 0.05972 0.06740 Eigenvalues --- 0.07126 0.10220 0.10953 0.11658 0.12054 Eigenvalues --- 0.13707 0.16000 0.16002 0.16013 0.16026 Eigenvalues --- 0.19558 0.21334 0.22001 0.22545 0.22780 Eigenvalues --- 0.23942 0.24716 0.31246 0.32289 0.32753 Eigenvalues --- 0.32829 0.33221 0.34345 0.34869 0.34930 Eigenvalues --- 0.34998 0.35038 0.37198 0.38353 0.41674 Eigenvalues --- 0.43083 0.45300 0.45872 0.46723 0.60291 Eigenvalues --- 0.91821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.01552207D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08961 0.03228 -0.22199 0.13371 -0.03362 Iteration 1 RMS(Cart)= 0.00230943 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00000 -0.00015 -0.00015 2.63309 R2 2.64532 0.00005 0.00002 0.00010 0.00012 2.64545 R3 2.05752 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66217 0.00002 0.00011 0.00002 0.00012 2.66229 R5 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R6 2.65500 -0.00009 -0.00004 -0.00019 -0.00024 2.65476 R7 2.81667 -0.00006 -0.00011 -0.00001 -0.00012 2.81655 R8 2.65732 0.00006 0.00006 0.00010 0.00016 2.65749 R9 2.84438 0.00003 0.00010 0.00001 0.00011 2.84449 R10 2.63362 -0.00005 0.00002 -0.00014 -0.00012 2.63350 R11 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.69674 0.00001 0.00015 -0.00004 0.00011 2.69686 R14 2.09970 0.00000 0.00002 -0.00004 -0.00001 2.09969 R15 2.10136 -0.00002 0.00001 -0.00010 -0.00009 2.10127 R16 3.18920 -0.00011 -0.00012 -0.00015 -0.00027 3.18892 R17 2.76662 -0.00007 0.00004 -0.00003 0.00000 2.76662 R18 3.44452 0.00003 0.00011 0.00009 0.00020 3.44472 R19 2.09687 -0.00001 0.00001 -0.00005 -0.00003 2.09684 R20 2.09409 -0.00001 0.00004 0.00001 0.00005 2.09414 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08790 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00009 2.08045 A8 2.05726 0.00001 -0.00022 -0.00003 -0.00025 2.05701 A9 2.14522 -0.00001 0.00027 0.00006 0.00033 2.14555 A10 2.08612 0.00001 0.00001 0.00010 0.00010 2.08622 A11 2.15992 0.00003 0.00006 -0.00002 0.00003 2.15995 A12 2.03681 -0.00004 -0.00007 -0.00008 -0.00015 2.03666 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10888 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A19 2.00215 -0.00002 -0.00039 -0.00032 -0.00071 2.00144 A20 1.95168 0.00000 0.00004 0.00012 0.00016 1.95184 A21 1.92890 -0.00001 0.00018 -0.00018 0.00000 1.92890 A22 1.78359 0.00000 -0.00005 0.00003 -0.00002 1.78357 A23 1.88218 0.00000 0.00016 0.00016 0.00032 1.88250 A24 1.90847 0.00002 0.00006 0.00023 0.00029 1.90876 A25 2.05615 -0.00001 -0.00009 -0.00047 -0.00056 2.05559 A26 1.91624 0.00002 0.00015 -0.00018 -0.00003 1.91621 A27 1.69590 0.00002 0.00038 0.00015 0.00053 1.69643 A28 1.87828 -0.00003 -0.00031 -0.00018 -0.00048 1.87780 A29 1.98385 0.00000 0.00022 0.00027 0.00050 1.98434 A30 1.91361 0.00000 0.00014 -0.00017 -0.00003 1.91357 A31 1.93647 0.00001 -0.00021 0.00001 -0.00020 1.93627 A32 1.87508 0.00000 -0.00011 0.00004 -0.00008 1.87500 A33 1.89620 -0.00002 -0.00015 -0.00030 -0.00045 1.89575 A34 1.85312 0.00001 0.00010 0.00015 0.00025 1.85337 D1 -0.00010 0.00000 -0.00017 0.00003 -0.00014 -0.00024 D2 -3.13872 0.00000 -0.00003 -0.00006 -0.00009 -3.13881 D3 3.13935 0.00000 -0.00012 0.00003 -0.00010 3.13925 D4 0.00072 0.00000 0.00001 -0.00006 -0.00005 0.00067 D5 0.00149 0.00000 -0.00008 0.00016 0.00008 0.00156 D6 3.14034 0.00000 -0.00008 0.00022 0.00014 3.14048 D7 -3.13796 0.00000 -0.00013 0.00016 0.00003 -3.13793 D8 0.00089 0.00000 -0.00013 0.00022 0.00009 0.00099 D9 0.00058 -0.00001 0.00027 -0.00025 0.00002 0.00060 D10 3.12286 -0.00001 0.00037 -0.00053 -0.00017 3.12270 D11 3.13920 -0.00001 0.00013 -0.00016 -0.00003 3.13918 D12 -0.02170 -0.00001 0.00023 -0.00045 -0.00022 -0.02192 D13 -0.00243 0.00001 -0.00011 0.00027 0.00016 -0.00227 D14 -3.11495 0.00002 0.00022 0.00063 0.00085 -3.11410 D15 -3.12369 0.00001 -0.00021 0.00057 0.00036 -3.12332 D16 0.04698 0.00002 0.00013 0.00093 0.00106 0.04803 D17 2.75521 0.00000 0.00164 0.00148 0.00312 2.75833 D18 -1.42926 0.00000 0.00175 0.00159 0.00334 -1.42592 D19 0.61211 0.00002 0.00184 0.00167 0.00351 0.61562 D20 -0.40646 0.00000 0.00174 0.00118 0.00292 -0.40354 D21 1.69226 -0.00001 0.00185 0.00129 0.00313 1.69539 D22 -2.54956 0.00002 0.00193 0.00137 0.00331 -2.54625 D23 0.00387 -0.00001 -0.00014 -0.00008 -0.00022 0.00365 D24 -3.13544 0.00000 0.00013 -0.00039 -0.00027 -3.13571 D25 3.11840 -0.00001 -0.00045 -0.00041 -0.00086 3.11754 D26 -0.02091 -0.00001 -0.00018 -0.00072 -0.00091 -0.02182 D27 -0.23053 -0.00001 -0.00178 -0.00280 -0.00458 -0.23511 D28 -2.25108 0.00000 -0.00148 -0.00271 -0.00419 -2.25527 D29 1.90166 -0.00002 -0.00172 -0.00296 -0.00468 1.89698 D30 2.93938 0.00000 -0.00145 -0.00246 -0.00391 2.93547 D31 0.91883 0.00001 -0.00115 -0.00237 -0.00352 0.91531 D32 -1.21162 -0.00001 -0.00139 -0.00262 -0.00401 -1.21563 D33 -0.00339 0.00000 0.00024 -0.00013 0.00010 -0.00329 D34 3.14095 0.00000 0.00024 -0.00019 0.00004 3.14099 D35 3.13593 0.00000 -0.00003 0.00017 0.00015 3.13607 D36 -0.00292 0.00000 -0.00003 0.00011 0.00009 -0.00284 D37 0.84487 -0.00001 0.00144 0.00236 0.00380 0.84868 D38 2.96032 -0.00002 0.00125 0.00236 0.00361 2.96393 D39 -1.31245 0.00001 0.00135 0.00270 0.00405 -1.30840 D40 0.88412 -0.00001 0.00000 -0.00058 -0.00059 0.88353 D41 -1.06510 0.00001 0.00013 -0.00041 -0.00028 -1.06538 D42 0.79921 0.00001 -0.00172 -0.00125 -0.00297 0.79624 D43 -1.32113 0.00002 -0.00196 -0.00124 -0.00319 -1.32432 D44 2.96428 0.00001 -0.00194 -0.00128 -0.00322 2.96105 D45 -1.18093 -0.00001 -0.00195 -0.00107 -0.00302 -1.18395 D46 2.98191 0.00000 -0.00219 -0.00105 -0.00324 2.97867 D47 0.98413 -0.00001 -0.00218 -0.00109 -0.00327 0.98086 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009615 0.001800 NO RMS Displacement 0.002309 0.001200 NO Predicted change in Energy=-1.777486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088852 -0.182728 0.119708 2 6 0 0.173827 -0.551170 0.579463 3 6 0 1.263881 0.336261 0.484412 4 6 0 1.066060 1.606683 -0.081687 5 6 0 -0.211787 1.967971 -0.544515 6 6 0 -1.284058 1.083479 -0.444527 7 1 0 -1.922226 -0.879112 0.197246 8 1 0 0.319814 -1.538389 1.014943 9 6 0 2.163195 2.620844 -0.264744 10 1 0 -0.366534 2.950910 -0.989101 11 1 0 -2.268481 1.374630 -0.805722 12 8 0 3.366676 2.331332 0.445516 13 16 0 4.003619 0.774384 0.311762 14 8 0 4.103465 0.399235 -1.099863 15 1 0 1.881011 3.613667 0.146639 16 1 0 2.419842 2.727308 -1.341412 17 6 0 2.579338 -0.116619 1.019134 18 1 0 2.606481 0.032667 2.118309 19 1 0 2.722477 -1.202593 0.851171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426835 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 1.088796 2.155707 3.422116 3.897029 3.403190 8 H 2.150256 1.088832 2.164957 3.413350 3.874154 9 C 4.310873 3.838222 2.566967 1.505237 2.478921 10 H 3.401601 3.875171 3.415536 2.163948 1.089850 11 H 2.161783 3.404748 3.901312 3.420122 2.156450 12 O 5.126244 4.303609 2.898890 2.468987 3.730628 13 S 5.185191 4.061535 2.779914 3.078438 4.464023 14 O 5.365276 4.377838 3.252250 3.423513 4.625013 15 H 4.820106 4.521912 3.352064 2.178133 2.750601 16 H 4.786870 4.413929 3.222885 2.162276 2.852562 17 C 3.777427 2.483672 1.490454 2.543931 3.818493 18 H 4.206695 2.937128 2.136436 3.112941 4.333436 19 H 4.012654 2.644578 2.151763 3.392045 4.539859 6 7 8 9 10 6 C 0.000000 7 H 2.161225 0.000000 8 H 3.402447 2.475887 0.000000 9 C 3.778805 5.399425 4.725979 0.000000 10 H 2.150747 4.300776 4.963977 2.652011 0.000000 11 H 1.088264 2.491022 4.301135 4.635240 2.477033 12 O 4.896800 6.192017 4.958060 1.427114 4.047080 13 S 5.350425 6.153276 4.406110 2.670007 5.052499 14 O 5.470198 6.294888 4.747927 3.065554 5.148223 15 H 4.094996 5.886615 5.452978 1.111108 2.603960 16 H 4.150357 5.850410 5.306478 1.111943 2.817448 17 C 4.302135 4.639070 2.669625 3.052085 4.703286 18 H 4.775838 5.003100 2.985713 3.545998 5.197206 19 H 4.791376 4.701651 2.431537 4.022031 5.493648 11 12 13 14 15 11 H 0.000000 12 O 5.851143 0.000000 13 S 6.399086 1.687505 0.000000 14 O 6.452876 2.581483 1.464033 0.000000 15 H 4.810256 1.985174 3.548839 4.101907 0.000000 16 H 4.908878 2.060681 3.009194 2.883202 1.813909 17 C 5.390294 2.634654 1.822866 2.660680 3.894091 18 H 5.840896 2.942786 2.401198 3.568188 4.151789 19 H 5.856366 3.614992 2.416759 2.877414 4.939716 16 17 18 19 16 H 0.000000 17 C 3.699397 0.000000 18 H 4.389259 1.109598 0.000000 19 H 4.510336 1.108170 1.773404 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 2.958286 -0.860116 0.128786 2 6 0 1.719081 -1.443549 -0.127063 3 6 0 0.559195 -0.652486 -0.243991 4 6 0 0.662680 0.741130 -0.100123 5 6 0 1.917706 1.319830 0.159966 6 6 0 3.059478 0.528736 0.272299 7 1 0 3.846463 -1.483404 0.218961 8 1 0 1.646503 -2.524576 -0.235080 9 6 0 -0.512616 1.678874 -0.171195 10 1 0 1.999659 2.400224 0.277454 11 1 0 4.025344 0.988144 0.473210 12 8 0 -1.707430 1.098155 -0.692579 13 16 0 -2.201744 -0.385899 -0.059406 14 8 0 -2.225234 -0.317854 1.402856 15 1 0 -0.330833 2.516386 -0.878366 16 1 0 -0.744499 2.090139 0.835537 17 6 0 -0.727491 -1.342883 -0.542729 18 1 0 -0.801182 -1.539185 -1.632336 19 1 0 -0.770151 -2.332975 -0.046809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489140 0.7369170 0.6156202 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 343.1234434852 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000136 0.000037 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081851249E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9977 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 0.000038250 -0.000039641 0.000031532 2 6 -0.000068442 -0.000009945 -0.000011788 3 6 0.000018485 0.000033606 -0.000013624 4 6 0.000032337 -0.000047310 0.000015474 5 6 -0.000058509 0.000005047 -0.000008848 6 6 0.000022209 0.000053880 -0.000020304 7 1 -0.000005158 0.000003424 -0.000005920 8 1 0.000011395 -0.000001196 -0.000004111 9 6 -0.000007408 0.000038228 -0.000005626 10 1 0.000006116 -0.000002144 0.000005360 11 1 -0.000002971 -0.000006445 0.000006171 12 8 0.000032775 -0.000057289 -0.000020554 13 16 -0.000002380 0.000052448 -0.000026545 14 8 -0.000004206 0.000009452 0.000035827 15 1 -0.000000408 -0.000014276 0.000001524 16 1 0.000000156 -0.000014722 0.000008543 17 6 -0.000017096 -0.000014747 0.000025813 18 1 -0.000005426 0.000006222 -0.000007631 19 1 0.000010281 0.000005406 -0.000005294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068442 RMS 0.000024775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058996 RMS 0.000011710 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.27D-07 DEPred=-1.78D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.66D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00276 0.01120 0.01612 0.01783 Eigenvalues --- 0.01984 0.02079 0.02118 0.02122 0.02134 Eigenvalues --- 0.02489 0.04345 0.05204 0.06001 0.06565 Eigenvalues --- 0.07001 0.10120 0.10945 0.11465 0.12016 Eigenvalues --- 0.12710 0.15896 0.16001 0.16003 0.16035 Eigenvalues --- 0.19650 0.21348 0.22000 0.22199 0.22674 Eigenvalues --- 0.23303 0.24603 0.29423 0.32248 0.32696 Eigenvalues --- 0.32837 0.33218 0.34179 0.34875 0.34931 Eigenvalues --- 0.34997 0.35049 0.37304 0.38232 0.41623 Eigenvalues --- 0.43015 0.43956 0.45863 0.46253 0.59902 Eigenvalues --- 0.90853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.96398566D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37538 -0.31704 -0.18327 0.13958 -0.01464 Iteration 1 RMS(Cart)= 0.00038830 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 -0.00010 -0.00003 -0.00013 2.63296 R2 2.64545 0.00004 0.00002 0.00010 0.00012 2.64557 R3 2.05753 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00001 0.00011 0.00012 2.66242 R5 2.05759 0.00000 -0.00001 0.00001 0.00000 2.05760 R6 2.65476 -0.00002 -0.00012 -0.00001 -0.00013 2.65463 R7 2.81655 0.00001 -0.00009 0.00002 -0.00007 2.81648 R8 2.65749 0.00003 0.00004 0.00011 0.00015 2.65763 R9 2.84449 0.00001 0.00003 0.00003 0.00006 2.84455 R10 2.63350 -0.00003 -0.00009 -0.00002 -0.00011 2.63339 R11 2.05952 0.00000 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 -0.00001 2.05652 R13 2.69686 0.00000 0.00007 0.00002 0.00009 2.69695 R14 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R15 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R16 3.18892 -0.00006 -0.00013 -0.00024 -0.00037 3.18855 R17 2.76662 -0.00004 -0.00004 -0.00003 -0.00007 2.76655 R18 3.44472 0.00002 0.00011 0.00009 0.00020 3.44492 R19 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R20 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00002 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00009 2.09486 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00005 0.00007 0.00011 2.08669 A6 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05701 0.00001 -0.00001 0.00002 0.00000 2.05701 A9 2.14555 -0.00001 0.00003 -0.00003 0.00001 2.14557 A10 2.08622 0.00001 0.00004 0.00000 0.00003 2.08625 A11 2.15995 0.00000 0.00008 0.00004 0.00013 2.16008 A12 2.03666 -0.00001 -0.00012 -0.00003 -0.00016 2.03649 A13 2.10888 -0.00001 -0.00003 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00004 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A17 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09717 0.00001 0.00003 0.00006 0.00009 2.09725 A19 2.00144 0.00000 -0.00014 0.00015 0.00003 2.00146 A20 1.95184 0.00000 0.00000 -0.00004 -0.00005 1.95179 A21 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A22 1.78357 0.00000 0.00002 -0.00004 -0.00002 1.78355 A23 1.88250 0.00000 0.00000 -0.00012 -0.00012 1.88238 A24 1.90876 0.00001 0.00017 0.00007 0.00023 1.90899 A25 2.05559 0.00001 -0.00001 0.00032 0.00031 2.05590 A26 1.91621 0.00000 0.00009 0.00008 0.00016 1.91637 A27 1.69643 0.00000 0.00011 0.00015 0.00027 1.69670 A28 1.87780 -0.00001 -0.00015 -0.00005 -0.00020 1.87760 A29 1.98434 0.00000 -0.00002 0.00000 -0.00001 1.98434 A30 1.91357 -0.00001 0.00002 -0.00003 -0.00001 1.91356 A31 1.93627 0.00001 0.00003 0.00004 0.00007 1.93634 A32 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A33 1.89575 -0.00001 -0.00012 -0.00010 -0.00022 1.89553 A34 1.85337 0.00000 0.00013 0.00004 0.00017 1.85354 D1 -0.00024 0.00000 -0.00002 -0.00003 -0.00005 -0.00029 D2 -3.13881 0.00000 -0.00003 0.00004 0.00001 -3.13880 D3 3.13925 0.00000 0.00001 -0.00005 -0.00004 3.13921 D4 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D5 0.00156 0.00000 0.00010 0.00006 0.00016 0.00172 D6 3.14048 0.00000 0.00009 0.00008 0.00017 3.14064 D7 -3.13793 0.00000 0.00007 0.00008 0.00015 -3.13777 D8 0.00099 0.00000 0.00006 0.00009 0.00016 0.00114 D9 0.00060 -0.00001 -0.00011 -0.00011 -0.00022 0.00038 D10 3.12270 -0.00001 -0.00014 -0.00023 -0.00037 3.12233 D11 3.13918 0.00000 -0.00010 -0.00018 -0.00029 3.13889 D12 -0.02192 -0.00001 -0.00013 -0.00030 -0.00043 -0.02235 D13 -0.00227 0.00001 0.00017 0.00022 0.00038 -0.00189 D14 -3.11410 0.00001 0.00047 -0.00003 0.00044 -3.11366 D15 -3.12332 0.00001 0.00020 0.00034 0.00054 -3.12279 D16 0.04803 0.00001 0.00050 0.00009 0.00059 0.04862 D17 2.75833 0.00000 0.00009 -0.00016 -0.00007 2.75827 D18 -1.42592 0.00000 0.00006 -0.00012 -0.00006 -1.42598 D19 0.61562 0.00001 0.00024 -0.00007 0.00017 0.61579 D20 -0.40354 0.00000 0.00006 -0.00027 -0.00022 -0.40376 D21 1.69539 0.00000 0.00003 -0.00024 -0.00021 1.69518 D22 -2.54625 0.00000 0.00021 -0.00018 0.00002 -2.54623 D23 0.00365 0.00000 -0.00009 -0.00019 -0.00028 0.00337 D24 -3.13571 0.00000 -0.00016 -0.00007 -0.00023 -3.13594 D25 3.11754 0.00000 -0.00037 0.00004 -0.00032 3.11722 D26 -0.02182 0.00000 -0.00044 0.00017 -0.00027 -0.02209 D27 -0.23511 0.00000 -0.00065 0.00057 -0.00009 -0.23520 D28 -2.25527 0.00000 -0.00059 0.00055 -0.00004 -2.25531 D29 1.89698 0.00000 -0.00077 0.00050 -0.00027 1.89671 D30 2.93547 0.00000 -0.00036 0.00033 -0.00004 2.93543 D31 0.91531 0.00000 -0.00030 0.00030 0.00001 0.91532 D32 -1.21563 -0.00001 -0.00048 0.00026 -0.00022 -1.21585 D33 -0.00329 0.00000 -0.00004 0.00005 0.00001 -0.00328 D34 3.14099 0.00000 -0.00003 0.00004 0.00000 3.14099 D35 3.13607 0.00000 0.00003 -0.00008 -0.00004 3.13603 D36 -0.00284 0.00000 0.00004 -0.00009 -0.00005 -0.00289 D37 0.84868 -0.00001 0.00030 -0.00090 -0.00060 0.84808 D38 2.96393 -0.00001 0.00023 -0.00090 -0.00066 2.96326 D39 -1.30840 0.00001 0.00043 -0.00089 -0.00046 -1.30886 D40 0.88353 0.00000 0.00002 0.00068 0.00070 0.88423 D41 -1.06538 0.00001 0.00012 0.00064 0.00075 -1.06462 D42 0.79624 0.00000 -0.00030 -0.00005 -0.00035 0.79589 D43 -1.32432 0.00000 -0.00029 -0.00004 -0.00033 -1.32466 D44 2.96105 0.00000 -0.00037 -0.00006 -0.00043 2.96062 D45 -1.18395 0.00000 -0.00039 -0.00018 -0.00057 -1.18452 D46 2.97867 0.00000 -0.00039 -0.00017 -0.00056 2.97811 D47 0.98086 0.00000 -0.00046 -0.00019 -0.00065 0.98021 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-5.905143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0883 -DE/DX = 0.0 ! ! R13 R(9,12) 1.4271 -DE/DX = 0.0 ! ! R14 R(9,15) 1.1111 -DE/DX = 0.0 ! ! R15 R(9,16) 1.1119 -DE/DX = 0.0 ! ! R16 R(12,13) 1.6875 -DE/DX = -0.0001 ! ! R17 R(13,14) 1.464 -DE/DX = 0.0 ! ! R18 R(13,17) 1.8229 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0659 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5522 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6281 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.858 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9311 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.7561 -DE/DX = 0.0 ! ! A12 A(5,4,9) 116.6918 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.5013 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,11) 120.1254 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.1587 -DE/DX = 0.0 ! ! A19 A(4,9,12) 114.6739 -DE/DX = 0.0 ! ! A20 A(4,9,15) 111.8323 -DE/DX = 0.0 ! ! A21 A(4,9,16) 110.5178 -DE/DX = 0.0 ! ! A22 A(12,9,15) 102.191 -DE/DX = 0.0 ! ! A23 A(12,9,16) 107.8595 -DE/DX = 0.0 ! ! A24 A(15,9,16) 109.3638 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.7764 -DE/DX = 0.0 ! ! A26 A(12,13,14) 109.7907 -DE/DX = 0.0 ! ! A27 A(12,13,17) 97.1983 -DE/DX = 0.0 ! ! A28 A(14,13,17) 107.5898 -DE/DX = 0.0 ! ! A29 A(3,17,13) 113.6946 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6397 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9401 -DE/DX = 0.0 ! ! A32 A(13,17,18) 107.4296 -DE/DX = 0.0 ! ! A33 A(13,17,19) 108.6183 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1904 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0137 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8408 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0387 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0896 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.936 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7899 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) 0.0565 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0345 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.9173 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8615 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.2557 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1301 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -178.4246 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.9533 -DE/DX = 0.0 ! ! D16 D(17,3,4,9) 2.7522 -DE/DX = 0.0 ! ! D17 D(2,3,17,13) 158.0408 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.6992 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2725 -DE/DX = 0.0 ! ! D20 D(4,3,17,13) -23.1212 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.1389 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.8895 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2089 -DE/DX = 0.0 ! ! D24 D(3,4,5,10) -179.6629 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 178.6219 -DE/DX = 0.0 ! ! D26 D(9,4,5,10) -1.25 -DE/DX = 0.0 ! ! D27 D(3,4,9,12) -13.4709 -DE/DX = 0.0 ! ! D28 D(3,4,9,15) -129.2175 -DE/DX = 0.0 ! ! D29 D(3,4,9,16) 108.6888 -DE/DX = 0.0 ! ! D30 D(5,4,9,12) 168.1899 -DE/DX = 0.0 ! ! D31 D(5,4,9,15) 52.4434 -DE/DX = 0.0 ! ! D32 D(5,4,9,16) -69.6503 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1882 -DE/DX = 0.0 ! ! D34 D(4,5,6,11) 179.9654 -DE/DX = 0.0 ! ! D35 D(10,5,6,1) 179.6838 -DE/DX = 0.0 ! ! D36 D(10,5,6,11) -0.1625 -DE/DX = 0.0 ! ! D37 D(4,9,12,13) 48.6256 -DE/DX = 0.0 ! ! D38 D(15,9,12,13) 169.8204 -DE/DX = 0.0 ! ! D39 D(16,9,12,13) -74.9657 -DE/DX = 0.0 ! ! D40 D(9,12,13,14) 50.6227 -DE/DX = 0.0 ! ! D41 D(9,12,13,17) -61.0417 -DE/DX = 0.0 ! ! D42 D(12,13,17,3) 45.6211 -DE/DX = 0.0 ! ! D43 D(12,13,17,18) -75.8781 -DE/DX = 0.0 ! ! D44 D(12,13,17,19) 169.6558 -DE/DX = 0.0 ! ! D45 D(14,13,17,3) -67.8354 -DE/DX = 0.0 ! ! D46 D(14,13,17,18) 170.6653 -DE/DX = 0.0 ! ! D47 D(14,13,17,19) 56.1992 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088852 -0.182728 0.119708 2 6 0 0.173827 -0.551170 0.579463 3 6 0 1.263881 0.336261 0.484412 4 6 0 1.066060 1.606683 -0.081687 5 6 0 -0.211787 1.967971 -0.544515 6 6 0 -1.284058 1.083479 -0.444527 7 1 0 -1.922226 -0.879112 0.197246 8 1 0 0.319814 -1.538389 1.014943 9 6 0 2.163195 2.620844 -0.264744 10 1 0 -0.366534 2.950910 -0.989101 11 1 0 -2.268481 1.374630 -0.805722 12 8 0 3.366676 2.331332 0.445516 13 16 0 4.003619 0.774384 0.311762 14 8 0 4.103465 0.399235 -1.099863 15 1 0 1.881011 3.613667 0.146639 16 1 0 2.419842 2.727308 -1.341412 17 6 0 2.579338 -0.116619 1.019134 18 1 0 2.606481 0.032667 2.118309 19 1 0 2.722477 -1.202593 0.851171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426835 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 1.088796 2.155707 3.422116 3.897029 3.403190 8 H 2.150256 1.088832 2.164957 3.413350 3.874154 9 C 4.310873 3.838222 2.566967 1.505237 2.478921 10 H 3.401601 3.875171 3.415536 2.163948 1.089850 11 H 2.161783 3.404748 3.901312 3.420122 2.156450 12 O 5.126244 4.303609 2.898890 2.468987 3.730628 13 S 5.185191 4.061535 2.779914 3.078438 4.464023 14 O 5.365276 4.377838 3.252250 3.423513 4.625013 15 H 4.820106 4.521912 3.352064 2.178133 2.750601 16 H 4.786870 4.413929 3.222885 2.162276 2.852562 17 C 3.777427 2.483672 1.490454 2.543931 3.818493 18 H 4.206695 2.937128 2.136436 3.112941 4.333436 19 H 4.012654 2.644578 2.151763 3.392045 4.539859 6 7 8 9 10 6 C 0.000000 7 H 2.161225 0.000000 8 H 3.402447 2.475887 0.000000 9 C 3.778805 5.399425 4.725979 0.000000 10 H 2.150747 4.300776 4.963977 2.652011 0.000000 11 H 1.088264 2.491022 4.301135 4.635240 2.477033 12 O 4.896800 6.192017 4.958060 1.427114 4.047080 13 S 5.350425 6.153276 4.406110 2.670007 5.052499 14 O 5.470198 6.294888 4.747927 3.065554 5.148223 15 H 4.094996 5.886615 5.452978 1.111108 2.603960 16 H 4.150357 5.850410 5.306478 1.111943 2.817448 17 C 4.302135 4.639070 2.669625 3.052085 4.703286 18 H 4.775838 5.003100 2.985713 3.545998 5.197206 19 H 4.791376 4.701651 2.431537 4.022031 5.493648 11 12 13 14 15 11 H 0.000000 12 O 5.851143 0.000000 13 S 6.399086 1.687505 0.000000 14 O 6.452876 2.581483 1.464033 0.000000 15 H 4.810256 1.985174 3.548839 4.101907 0.000000 16 H 4.908878 2.060681 3.009194 2.883202 1.813909 17 C 5.390294 2.634654 1.822866 2.660680 3.894091 18 H 5.840896 2.942786 2.401198 3.568188 4.151789 19 H 5.856366 3.614992 2.416759 2.877414 4.939716 16 17 18 19 16 H 0.000000 17 C 3.699397 0.000000 18 H 4.389259 1.109598 0.000000 19 H 4.510336 1.108170 1.773404 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 2.958286 -0.860116 0.128786 2 6 0 1.719081 -1.443549 -0.127063 3 6 0 0.559195 -0.652486 -0.243991 4 6 0 0.662680 0.741130 -0.100123 5 6 0 1.917706 1.319830 0.159966 6 6 0 3.059478 0.528736 0.272299 7 1 0 3.846463 -1.483404 0.218961 8 1 0 1.646503 -2.524576 -0.235080 9 6 0 -0.512616 1.678874 -0.171195 10 1 0 1.999659 2.400224 0.277454 11 1 0 4.025344 0.988144 0.473210 12 8 0 -1.707430 1.098155 -0.692579 13 16 0 -2.201744 -0.385899 -0.059406 14 8 0 -2.225234 -0.317854 1.402856 15 1 0 -0.330833 2.516386 -0.878366 16 1 0 -0.744499 2.090139 0.835537 17 6 0 -0.727491 -1.342883 -0.542729 18 1 0 -0.801182 -1.539185 -1.632336 19 1 0 -0.770151 -2.332975 -0.046809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489140 0.7369170 0.6156202 ********************************************************************** 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 -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.019477 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852356 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850818 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572235 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.784116 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.691590 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844766 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852890 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805152 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 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807098 Mulliken charges: 1 1 C -0.119034 2 C -0.201288 3 C 0.103070 4 C -0.092754 5 C -0.142168 6 C -0.158011 7 H 0.145595 8 H 0.152065 9 C -0.019477 10 H 0.147644 11 H 0.149182 12 O -0.572235 13 S 1.215884 14 O -0.691590 15 H 0.155234 16 H 0.147110 17 C -0.606978 18 H 0.194848 19 H 0.192902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049223 3 C 0.103070 4 C -0.092754 5 C 0.005476 6 C -0.008830 9 C 0.282867 12 O -0.572235 13 S 1.215884 14 O -0.691590 17 C -0.219228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4422 Y= -0.9274 Z= -2.6643 Tot= 3.1683 N-N= 3.431234434852D+02 E-N=-6.145779723075D+02 KE=-3.440769097272D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|MMN115|18-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||ex3 DA endo product pm6 opt||0,1|C,-1.0888519671,-0.1827279823,0.1197082643| C,0.1738266643,-0.5511703203,0.5794634591|C,1.263881278,0.3362612419,0 .4844123251|C,1.0660596402,1.6066828629,-0.0816871538|C,-0.2117865781, 1.967971304,-0.5445149939|C,-1.2840584565,1.0834786342,-0.444527045|H, -1.9222263493,-0.8791123033,0.1972461476|H,0.3198135083,-1.5383891539, 1.0149428219|C,2.1631945305,2.6208441138,-0.2647444193|H,-0.3665337055 ,2.9509103332,-0.9891005398|H,-2.2684808612,1.3746296314,-0.8057216363 |O,3.3666761639,2.3313317007,0.4455161525|S,4.0036190667,0.7743841313, 0.311761799|O,4.1034649089,0.3992348941,-1.0998632245|H,1.8810106551,3 .613667223,0.1466385687|H,2.4198424109,2.7273082868,-1.3414124038|C,2. 5793375609,-0.1166188331,1.0191343014|H,2.6064809904,0.0326672798,2.11 83087052|H,2.7224769596,-1.2025927043,0.8511708717||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0780082|RMSD=3.856e-009|RMSF=2.478e-005|Dipole= -0.5964774,-0.0791558,1.0916817|PG=C01 [X(C8H8O2S1)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 15:18:04 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" --------------------------- ex3 DA endo product pm6 opt --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0888519671,-0.1827279823,0.1197082643 C,0,0.1738266643,-0.5511703203,0.5794634591 C,0,1.263881278,0.3362612419,0.4844123251 C,0,1.0660596402,1.6066828629,-0.0816871538 C,0,-0.2117865781,1.967971304,-0.5445149939 C,0,-1.2840584565,1.0834786342,-0.444527045 H,0,-1.9222263493,-0.8791123033,0.1972461476 H,0,0.3198135083,-1.5383891539,1.0149428219 C,0,2.1631945305,2.6208441138,-0.2647444193 H,0,-0.3665337055,2.9509103332,-0.9891005398 H,0,-2.2684808612,1.3746296314,-0.8057216363 O,0,3.3666761639,2.3313317007,0.4455161525 S,0,4.0036190667,0.7743841313,0.311761799 O,0,4.1034649089,0.3992348941,-1.0998632245 H,0,1.8810106551,3.613667223,0.1466385687 H,0,2.4198424109,2.7273082868,-1.3414124038 C,0,2.5793375609,-0.1166188331,1.0191343014 H,0,2.6064809904,0.0326672798,2.1183087052 H,0,2.7224769596,-1.2025927043,0.8511708717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.4271 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.1111 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.6875 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.464 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.8229 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0659 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5522 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6281 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.858 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9311 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 123.7561 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 116.6918 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.5013 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 120.1254 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.1587 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 114.6739 calculate D2E/DX2 analytically ! ! A20 A(4,9,15) 111.8323 calculate D2E/DX2 analytically ! ! A21 A(4,9,16) 110.5178 calculate D2E/DX2 analytically ! ! A22 A(12,9,15) 102.191 calculate D2E/DX2 analytically ! ! A23 A(12,9,16) 107.8595 calculate D2E/DX2 analytically ! ! A24 A(15,9,16) 109.3638 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.7764 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 109.7907 calculate D2E/DX2 analytically ! ! A27 A(12,13,17) 97.1983 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 107.5898 calculate D2E/DX2 analytically ! ! A29 A(3,17,13) 113.6946 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6397 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.9401 calculate D2E/DX2 analytically ! ! A32 A(13,17,18) 107.4296 calculate D2E/DX2 analytically ! ! A33 A(13,17,19) 108.6183 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1904 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0137 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8408 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0387 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0896 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 179.936 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7899 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,11) 0.0565 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0345 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.9173 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8615 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.2557 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1301 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -178.4246 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.9533 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,9) 2.7522 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,13) 158.0408 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -81.6992 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 35.2725 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,13) -23.1212 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 97.1389 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -145.8895 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2089 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,10) -179.6629 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 178.6219 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,10) -1.25 calculate D2E/DX2 analytically ! ! D27 D(3,4,9,12) -13.4709 calculate D2E/DX2 analytically ! ! D28 D(3,4,9,15) -129.2175 calculate D2E/DX2 analytically ! ! D29 D(3,4,9,16) 108.6888 calculate D2E/DX2 analytically ! ! D30 D(5,4,9,12) 168.1899 calculate D2E/DX2 analytically ! ! D31 D(5,4,9,15) 52.4434 calculate D2E/DX2 analytically ! ! D32 D(5,4,9,16) -69.6503 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1882 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,11) 179.9654 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,1) 179.6838 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,11) -0.1625 calculate D2E/DX2 analytically ! ! D37 D(4,9,12,13) 48.6256 calculate D2E/DX2 analytically ! ! D38 D(15,9,12,13) 169.8204 calculate D2E/DX2 analytically ! ! D39 D(16,9,12,13) -74.9657 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,14) 50.6227 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,17) -61.0417 calculate D2E/DX2 analytically ! ! D42 D(12,13,17,3) 45.6211 calculate D2E/DX2 analytically ! ! D43 D(12,13,17,18) -75.8781 calculate D2E/DX2 analytically ! ! D44 D(12,13,17,19) 169.6558 calculate D2E/DX2 analytically ! ! D45 D(14,13,17,3) -67.8354 calculate D2E/DX2 analytically ! ! D46 D(14,13,17,18) 170.6653 calculate D2E/DX2 analytically ! ! D47 D(14,13,17,19) 56.1992 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 -1.088852 -0.182728 0.119708 2 6 0 0.173827 -0.551170 0.579463 3 6 0 1.263881 0.336261 0.484412 4 6 0 1.066060 1.606683 -0.081687 5 6 0 -0.211787 1.967971 -0.544515 6 6 0 -1.284058 1.083479 -0.444527 7 1 0 -1.922226 -0.879112 0.197246 8 1 0 0.319814 -1.538389 1.014943 9 6 0 2.163195 2.620844 -0.264744 10 1 0 -0.366534 2.950910 -0.989101 11 1 0 -2.268481 1.374630 -0.805722 12 8 0 3.366676 2.331332 0.445516 13 16 0 4.003619 0.774384 0.311762 14 8 0 4.103465 0.399235 -1.099863 15 1 0 1.881011 3.613667 0.146639 16 1 0 2.419842 2.727308 -1.341412 17 6 0 2.579338 -0.116619 1.019134 18 1 0 2.606481 0.032667 2.118309 19 1 0 2.722477 -1.202593 0.851171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.436742 1.408825 0.000000 4 C 2.808237 2.426835 1.404839 0.000000 5 C 2.415770 2.785337 2.428737 1.406282 0.000000 6 C 1.399909 2.417863 2.813052 2.434841 1.393590 7 H 1.088796 2.155707 3.422116 3.897029 3.403190 8 H 2.150256 1.088832 2.164957 3.413350 3.874154 9 C 4.310873 3.838222 2.566967 1.505237 2.478921 10 H 3.401601 3.875171 3.415536 2.163948 1.089850 11 H 2.161783 3.404748 3.901312 3.420122 2.156450 12 O 5.126244 4.303609 2.898890 2.468987 3.730628 13 S 5.185191 4.061535 2.779914 3.078438 4.464023 14 O 5.365276 4.377838 3.252250 3.423513 4.625013 15 H 4.820106 4.521912 3.352064 2.178133 2.750601 16 H 4.786870 4.413929 3.222885 2.162276 2.852562 17 C 3.777427 2.483672 1.490454 2.543931 3.818493 18 H 4.206695 2.937128 2.136436 3.112941 4.333436 19 H 4.012654 2.644578 2.151763 3.392045 4.539859 6 7 8 9 10 6 C 0.000000 7 H 2.161225 0.000000 8 H 3.402447 2.475887 0.000000 9 C 3.778805 5.399425 4.725979 0.000000 10 H 2.150747 4.300776 4.963977 2.652011 0.000000 11 H 1.088264 2.491022 4.301135 4.635240 2.477033 12 O 4.896800 6.192017 4.958060 1.427114 4.047080 13 S 5.350425 6.153276 4.406110 2.670007 5.052499 14 O 5.470198 6.294888 4.747927 3.065554 5.148223 15 H 4.094996 5.886615 5.452978 1.111108 2.603960 16 H 4.150357 5.850410 5.306478 1.111943 2.817448 17 C 4.302135 4.639070 2.669625 3.052085 4.703286 18 H 4.775838 5.003100 2.985713 3.545998 5.197206 19 H 4.791376 4.701651 2.431537 4.022031 5.493648 11 12 13 14 15 11 H 0.000000 12 O 5.851143 0.000000 13 S 6.399086 1.687505 0.000000 14 O 6.452876 2.581483 1.464033 0.000000 15 H 4.810256 1.985174 3.548839 4.101907 0.000000 16 H 4.908878 2.060681 3.009194 2.883202 1.813909 17 C 5.390294 2.634654 1.822866 2.660680 3.894091 18 H 5.840896 2.942786 2.401198 3.568188 4.151789 19 H 5.856366 3.614992 2.416759 2.877414 4.939716 16 17 18 19 16 H 0.000000 17 C 3.699397 0.000000 18 H 4.389259 1.109598 0.000000 19 H 4.510336 1.108170 1.773404 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 2.958286 -0.860116 0.128786 2 6 0 1.719081 -1.443549 -0.127063 3 6 0 0.559195 -0.652486 -0.243991 4 6 0 0.662680 0.741130 -0.100123 5 6 0 1.917706 1.319830 0.159966 6 6 0 3.059478 0.528736 0.272299 7 1 0 3.846463 -1.483404 0.218961 8 1 0 1.646503 -2.524576 -0.235080 9 6 0 -0.512616 1.678874 -0.171195 10 1 0 1.999659 2.400224 0.277454 11 1 0 4.025344 0.988144 0.473210 12 8 0 -1.707430 1.098155 -0.692579 13 16 0 -2.201744 -0.385899 -0.059406 14 8 0 -2.225234 -0.317854 1.402856 15 1 0 -0.330833 2.516386 -0.878366 16 1 0 -0.744499 2.090139 0.835537 17 6 0 -0.727491 -1.342883 -0.542729 18 1 0 -0.801182 -1.539185 -1.632336 19 1 0 -0.770151 -2.332975 -0.046809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489140 0.7369170 0.6156202 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 343.1234434852 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\endo\ex3 DA endo product pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081851206E-01 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10357 -1.06581 -1.00319 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201288 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092754 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.019477 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852356 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850818 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572235 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.784116 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.691590 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844766 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852890 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805152 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 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807098 Mulliken charges: 1 1 C -0.119034 2 C -0.201288 3 C 0.103070 4 C -0.092754 5 C -0.142168 6 C -0.158011 7 H 0.145595 8 H 0.152065 9 C -0.019477 10 H 0.147644 11 H 0.149182 12 O -0.572235 13 S 1.215884 14 O -0.691590 15 H 0.155234 16 H 0.147110 17 C -0.606978 18 H 0.194848 19 H 0.192902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049223 3 C 0.103070 4 C -0.092754 5 C 0.005476 6 C -0.008830 9 C 0.282867 12 O -0.572235 13 S 1.215884 14 O -0.691590 17 C -0.219228 APT charges: 1 1 C -0.133486 2 C -0.242757 3 C 0.192380 4 C -0.109760 5 C -0.124431 6 C -0.241833 7 H 0.180702 8 H 0.178506 9 C 0.083820 10 H 0.170479 11 H 0.188373 12 O -0.781057 13 S 1.564293 14 O -0.775166 15 H 0.131759 16 H 0.113396 17 C -0.813885 18 H 0.200805 19 H 0.217877 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047216 2 C -0.064251 3 C 0.192380 4 C -0.109760 5 C 0.046049 6 C -0.053460 9 C 0.328975 12 O -0.781057 13 S 1.564293 14 O -0.775166 17 C -0.395203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4422 Y= -0.9274 Z= -2.6643 Tot= 3.1683 N-N= 3.431234434852D+02 E-N=-6.145779723139D+02 KE=-3.440769097232D+01 Exact polarizability: 119.842 -0.605 102.520 1.173 0.691 50.097 Approx polarizability: 87.922 0.830 93.837 2.990 0.626 44.300 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4826 -0.0954 -0.0831 1.1090 1.3572 2.9526 Low frequencies --- 28.0525 97.3079 141.4310 Diagonal vibrational polarizability: 183.2548998 48.6044132 58.5029584 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 -- 28.0519 97.3078 141.4310 Red. masses -- 4.1176 5.3545 2.9739 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6998 9.0419 11.4335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 9 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 10 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 11 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 12 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 13 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 14 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 15 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 16 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 17 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5661 254.8556 294.4433 Red. masses -- 3.1011 3.3822 7.3310 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3683 3.3200 19.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 9 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 10 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 11 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 12 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 13 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 14 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 15 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.09 -0.23 -0.21 16 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 17 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 339.0021 393.0354 410.0879 Red. masses -- 5.8883 9.0078 2.4849 Frc consts -- 0.3987 0.8198 0.2462 IR Inten -- 20.3612 26.3177 12.1359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 1 -0.16 -0.24 -0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 8 1 -0.32 0.06 -0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 9 6 -0.07 0.13 -0.01 0.09 0.17 0.05 0.01 0.02 0.00 10 1 0.28 0.01 0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 11 1 0.08 -0.26 -0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 12 8 -0.10 -0.02 0.16 0.25 0.01 0.01 0.02 0.00 0.00 13 16 0.07 -0.19 -0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 14 8 0.02 0.16 -0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 15 1 -0.20 0.02 -0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 16 1 -0.04 0.26 -0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 17 6 0.10 0.00 0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 0.18 -0.19 0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 0.26 0.04 0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0803 454.8383 568.7210 Red. masses -- 6.2517 2.6999 6.2561 Frc consts -- 0.7037 0.3291 1.1922 IR Inten -- 21.6891 1.4222 1.5904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 10 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 11 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 12 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 13 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 14 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 15 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 16 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 17 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8599 639.1972 663.1216 Red. masses -- 6.2073 3.4262 5.8100 Frc consts -- 1.3781 0.8248 1.5053 IR Inten -- 36.0210 26.4165 68.1145 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 8 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 9 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 10 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 11 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 12 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 13 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 14 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 15 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 16 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 17 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 18 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 19 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 16 17 18 A A A Frequencies -- 747.0161 792.7613 828.0720 Red. masses -- 4.9324 1.2669 4.6029 Frc consts -- 1.6217 0.4691 1.8596 IR Inten -- 22.7592 47.7795 13.0766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 10 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 11 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 12 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 13 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 14 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 15 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 16 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 17 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 18 1 0.31 -0.39 -0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8648 873.4644 897.5168 Red. masses -- 1.9680 2.7180 1.4063 Frc consts -- 0.8474 1.2218 0.6674 IR Inten -- 41.3158 16.6411 10.1602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 0.10 -0.03 0.01 0.02 0.01 -0.06 2 6 -0.03 -0.01 0.02 0.06 -0.09 0.04 0.02 -0.01 -0.09 3 6 0.00 0.02 0.09 -0.02 -0.09 0.05 -0.01 -0.01 0.05 4 6 -0.04 -0.03 -0.02 0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 -0.05 0.06 0.15 -0.02 -0.02 -0.01 0.09 6 6 0.05 0.04 -0.04 -0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 -0.01 0.11 0.16 0.07 0.06 -0.05 -0.02 0.43 8 1 0.00 0.02 -0.20 0.19 -0.07 -0.25 -0.06 -0.06 0.51 9 6 0.02 -0.02 0.01 -0.06 0.11 0.00 0.01 0.03 -0.06 10 1 -0.16 -0.12 0.26 0.11 0.10 0.31 0.09 0.05 -0.53 11 1 -0.03 0.03 0.32 -0.03 -0.08 0.26 0.03 0.02 -0.18 12 8 0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 13 16 -0.02 -0.01 0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 14 8 -0.02 0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 15 1 0.05 -0.04 -0.01 -0.16 0.12 0.01 -0.11 0.19 0.12 16 1 0.04 0.00 0.00 -0.12 0.08 -0.01 0.04 -0.19 0.05 17 6 0.10 0.10 -0.15 -0.22 0.03 -0.11 -0.02 0.02 -0.05 18 1 0.38 -0.47 -0.03 -0.22 -0.38 -0.02 0.12 -0.18 -0.01 19 1 0.02 0.33 0.40 -0.43 0.16 0.22 -0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8702 971.1851 984.4341 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2865 8.7461 0.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 10 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 11 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 12 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 16 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 17 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0268 1070.2354 1092.8881 Red. masses -- 2.3502 5.3044 1.7023 Frc consts -- 1.5501 3.5797 1.1980 IR Inten -- 96.0108 124.0488 39.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 10 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 11 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 12 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 13 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 14 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 15 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 16 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 17 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 18 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 19 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.6135 1151.5127 1155.3817 Red. masses -- 5.7585 1.2212 1.3544 Frc consts -- 4.2151 0.9541 1.0652 IR Inten -- 37.0784 4.8382 4.0747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 8 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 9 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 10 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 11 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 12 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 13 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 16 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 17 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 19 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.4983 1204.4506 1234.9948 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2250 39.4309 44.0933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 -0.01 0.01 4 6 0.02 0.06 0.03 0.02 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 -0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 0.14 0.21 0.04 8 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 -0.35 0.05 -0.05 9 6 0.07 -0.01 0.04 -0.01 0.01 0.00 0.02 0.01 0.01 10 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 -0.27 0.01 -0.04 11 1 -0.24 0.48 0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 12 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 14 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 0.01 -0.05 -0.07 16 1 0.42 0.00 0.11 0.02 -0.01 0.01 -0.04 -0.08 0.03 17 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 0.04 0.04 0.02 18 1 0.02 -0.05 0.00 0.40 -0.48 0.09 -0.24 -0.42 0.12 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 -0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7000 1245.3254 1275.7699 Red. masses -- 1.1665 1.2192 1.4380 Frc consts -- 1.0613 1.1140 1.3790 IR Inten -- 19.1138 4.0967 45.8922 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 9 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 10 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 11 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 12 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 16 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 17 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1363 1304.3028 1347.7513 Red. masses -- 2.0717 1.3131 4.2123 Frc consts -- 2.0065 1.3161 4.5080 IR Inten -- 32.7134 16.5570 1.8432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 2 6 -0.01 0.06 0.00 0.06 0.00 0.01 0.14 0.11 0.03 3 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 4 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 5 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 8 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 9 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 10 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 11 1 -0.08 0.15 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 12 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 13 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.14 0.07 0.09 16 1 0.06 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 17 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 18 1 0.00 -0.10 0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.8961 1535.4598 1645.0288 Red. masses -- 4.6875 4.9084 10.4027 Frc consts -- 6.0322 6.8182 16.5861 IR Inten -- 18.4588 35.5785 0.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 9 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 10 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 11 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 16 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 17 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.5870 2647.8713 2663.4577 Red. masses -- 10.6789 1.0840 1.0861 Frc consts -- 17.0794 4.4779 4.5395 IR Inten -- 16.6925 51.2331 102.3060 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 10 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.14 0.02 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 16 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 -0.01 17 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 19 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.5683 2732.0774 2747.7473 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7578 IR Inten -- 65.5855 102.8446 26.3367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 0.01 0.11 0.01 0.02 0.35 0.04 9 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.05 0.01 0.00 -0.01 0.00 0.05 0.62 0.07 11 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 -0.09 12 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 -0.62 0.51 0.01 0.03 -0.02 0.00 0.02 -0.02 16 1 0.12 -0.20 -0.52 -0.01 0.01 0.02 0.00 0.01 0.02 17 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 -0.03 -0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 -0.03 0.02 -0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4795 2757.7634 2767.2929 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0433 205.8728 130.6675 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 11 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 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 -- 839.838742449.042582931.58222 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14891 0.73692 0.61562 Zero-point vibrational energy 355785.0 (Joules/Mol) 85.03465 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.36 140.00 203.49 324.54 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.41 818.26 883.21 919.66 954.08 1074.79 1140.61 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.83 1572.42 1603.68 1656.77 1662.33 1672.57 1732.93 1776.88 1787.97 1791.74 1835.55 1844.71 1876.60 1939.11 2126.36 2209.18 2366.83 2370.51 3809.69 3832.12 3901.34 3930.85 3953.39 3960.20 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.880 Vibration 1 0.593 1.984 5.963 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136525D-45 -45.864789 -105.607578 Total V=0 0.292392D+17 16.465966 37.914288 Vib (Bot) 0.181428D-59 -59.741296 -137.559418 Vib (Bot) 1 0.738156D+01 0.868148 1.998985 Vib (Bot) 2 0.211014D+01 0.324311 0.746754 Vib (Bot) 3 0.143715D+01 0.157501 0.362659 Vib (Bot) 4 0.874853D+00 -0.058065 -0.133699 Vib (Bot) 5 0.764037D+00 -0.116886 -0.269139 Vib (Bot) 6 0.647892D+00 -0.188498 -0.434032 Vib (Bot) 7 0.548085D+00 -0.261152 -0.601325 Vib (Bot) 8 0.455786D+00 -0.341239 -0.785731 Vib (Bot) 9 0.431397D+00 -0.365123 -0.840727 Vib (Bot) 10 0.396431D+00 -0.401832 -0.925253 Vib (Bot) 11 0.375545D+00 -0.425338 -0.979377 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239774D+00 -0.620198 -1.428059 Vib (V=0) 0.388560D+03 2.589458 5.962448 Vib (V=0) 1 0.789848D+01 0.897543 2.066670 Vib (V=0) 2 0.266857D+01 0.426278 0.981542 Vib (V=0) 3 0.202164D+01 0.305704 0.703909 Vib (V=0) 4 0.150765D+01 0.178302 0.410555 Vib (V=0) 5 0.141310D+01 0.150173 0.345786 Vib (V=0) 6 0.131839D+01 0.120044 0.276412 Vib (V=0) 7 0.124189D+01 0.094082 0.216633 Vib (V=0) 8 0.117657D+01 0.070616 0.162600 Vib (V=0) 9 0.116038D+01 0.064601 0.148748 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879010D+06 5.943994 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038250 -0.000039640 0.000031532 2 6 -0.000068441 -0.000009945 -0.000011787 3 6 0.000018485 0.000033604 -0.000013624 4 6 0.000032337 -0.000047309 0.000015473 5 6 -0.000058508 0.000005047 -0.000008847 6 6 0.000022208 0.000053879 -0.000020304 7 1 -0.000005158 0.000003424 -0.000005920 8 1 0.000011395 -0.000001195 -0.000004111 9 6 -0.000007408 0.000038228 -0.000005626 10 1 0.000006116 -0.000002143 0.000005360 11 1 -0.000002971 -0.000006445 0.000006171 12 8 0.000032776 -0.000057290 -0.000020555 13 16 -0.000002380 0.000052448 -0.000026546 14 8 -0.000004206 0.000009452 0.000035828 15 1 -0.000000408 -0.000014276 0.000001524 16 1 0.000000156 -0.000014722 0.000008543 17 6 -0.000017096 -0.000014747 0.000025813 18 1 -0.000005426 0.000006222 -0.000007632 19 1 0.000010281 0.000005406 -0.000005294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068441 RMS 0.000024775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058996 RMS 0.000011710 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48195 0.49692 0.52485 0.53148 0.53978 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 69.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066952 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00003 0.00000 -0.00019 -0.00019 2.63290 R2 2.64545 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81655 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84449 0.00001 0.00000 0.00002 0.00002 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 0.00000 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.69686 0.00000 0.00000 0.00005 0.00005 2.69690 R14 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R15 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R16 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R17 2.76662 -0.00004 0.00000 -0.00008 -0.00008 2.76654 R18 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R19 2.09684 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R20 2.09414 0.00000 0.00000 -0.00004 -0.00004 2.09409 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A6 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05701 0.00001 0.00000 0.00006 0.00006 2.05707 A9 2.14555 -0.00001 0.00000 -0.00007 -0.00007 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15995 0.00000 0.00000 0.00011 0.00011 2.16006 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A19 2.00144 0.00000 0.00000 0.00014 0.00014 2.00157 A20 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A21 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A22 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A23 1.88250 0.00000 0.00000 -0.00017 -0.00017 1.88234 A24 1.90876 0.00001 0.00000 0.00021 0.00021 1.90897 A25 2.05559 0.00001 0.00000 0.00044 0.00044 2.05603 A26 1.91621 0.00000 0.00000 0.00018 0.00018 1.91639 A27 1.69643 0.00000 0.00000 0.00016 0.00016 1.69659 A28 1.87780 -0.00001 0.00000 -0.00012 -0.00012 1.87767 A29 1.98434 0.00000 0.00000 -0.00009 -0.00009 1.98425 A30 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A31 1.93627 0.00001 0.00000 0.00018 0.00018 1.93645 A32 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A33 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A34 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13881 0.00000 0.00000 0.00004 0.00004 -3.13877 D3 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00067 0.00000 0.00000 0.00002 0.00002 0.00070 D5 0.00156 0.00000 0.00000 0.00029 0.00029 0.00185 D6 3.14048 0.00000 0.00000 0.00031 0.00031 3.14078 D7 -3.13793 0.00000 0.00000 0.00031 0.00031 -3.13762 D8 0.00099 0.00000 0.00000 0.00032 0.00032 0.00131 D9 0.00060 -0.00001 0.00000 -0.00046 -0.00046 0.00014 D10 3.12270 -0.00001 0.00000 -0.00074 -0.00074 3.12195 D11 3.13918 0.00000 0.00000 -0.00050 -0.00050 3.13867 D12 -0.02192 -0.00001 0.00000 -0.00078 -0.00078 -0.02270 D13 -0.00227 0.00001 0.00000 0.00063 0.00063 -0.00164 D14 -3.11410 0.00001 0.00000 0.00069 0.00069 -3.11340 D15 -3.12332 0.00001 0.00000 0.00092 0.00092 -3.12240 D16 0.04803 0.00001 0.00000 0.00099 0.00099 0.04902 D17 2.75833 0.00000 0.00000 -0.00079 -0.00079 2.75754 D18 -1.42592 0.00000 0.00000 -0.00088 -0.00088 -1.42680 D19 0.61562 0.00001 0.00000 -0.00065 -0.00065 0.61497 D20 -0.40354 0.00000 0.00000 -0.00108 -0.00108 -0.40462 D21 1.69539 0.00000 0.00000 -0.00116 -0.00116 1.69423 D22 -2.54625 0.00000 0.00000 -0.00094 -0.00094 -2.54719 D23 0.00365 0.00000 0.00000 -0.00035 -0.00035 0.00330 D24 -3.13571 0.00000 0.00000 -0.00035 -0.00035 -3.13606 D25 3.11754 0.00000 0.00000 -0.00040 -0.00040 3.11714 D26 -0.02182 0.00000 0.00000 -0.00041 -0.00041 -0.02222 D27 -0.23511 0.00000 0.00000 0.00027 0.00027 -0.23484 D28 -2.25527 0.00000 0.00000 0.00020 0.00020 -2.25507 D29 1.89698 0.00000 0.00000 0.00004 0.00004 1.89702 D30 2.93547 0.00000 0.00000 0.00033 0.00033 2.93580 D31 0.91531 0.00000 0.00000 0.00026 0.00026 0.91557 D32 -1.21563 -0.00001 0.00000 0.00010 0.00010 -1.21553 D33 -0.00329 0.00000 0.00000 -0.00012 -0.00012 -0.00340 D34 3.14099 0.00000 0.00000 -0.00013 -0.00013 3.14086 D35 3.13607 0.00000 0.00000 -0.00011 -0.00011 3.13596 D36 -0.00284 0.00000 0.00000 -0.00013 -0.00013 -0.00297 D37 0.84868 -0.00001 0.00000 -0.00111 -0.00111 0.84757 D38 2.96393 -0.00001 0.00000 -0.00105 -0.00105 2.96288 D39 -1.30840 0.00001 0.00000 -0.00088 -0.00088 -1.30928 D40 0.88353 0.00000 0.00000 0.00082 0.00082 0.88435 D41 -1.06538 0.00001 0.00000 0.00084 0.00084 -1.06454 D42 0.79624 0.00000 0.00000 0.00023 0.00023 0.79646 D43 -1.32432 0.00000 0.00000 0.00038 0.00038 -1.32395 D44 2.96105 0.00000 0.00000 0.00027 0.00027 2.96132 D45 -1.18395 0.00000 0.00000 0.00000 0.00000 -1.18395 D46 2.97867 0.00000 0.00000 0.00015 0.00015 2.97883 D47 0.98086 0.00000 0.00000 0.00005 0.00005 0.98091 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002347 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-8.578413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|MMN115|18-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||e x3 DA endo product pm6 opt||0,1|C,-1.0888519671,-0.1827279823,0.119708 2643|C,0.1738266643,-0.5511703203,0.5794634591|C,1.263881278,0.3362612 419,0.4844123251|C,1.0660596402,1.6066828629,-0.0816871538|C,-0.211786 5781,1.967971304,-0.5445149939|C,-1.2840584565,1.0834786342,-0.4445270 45|H,-1.9222263493,-0.8791123033,0.1972461476|H,0.3198135083,-1.538389 1539,1.0149428219|C,2.1631945305,2.6208441138,-0.2647444193|H,-0.36653 37055,2.9509103332,-0.9891005398|H,-2.2684808612,1.3746296314,-0.80572 16363|O,3.3666761639,2.3313317007,0.4455161525|S,4.0036190667,0.774384 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 15:18:44 2017.