Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8396. 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 21-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\alternate diels alder endo product PM6.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; -------------------------------------- alternate diels alder endo product PM6 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4979 -1.42967 -0.19645 C -1.58972 -0.35779 -0.21625 C -1.1022 0.94291 0.30978 C 0.3042 0.86146 0.84425 C 0.47911 -0.33954 1.71497 C 0.07249 -1.51011 1.19686 H -0.80165 -2.4016 -0.6334 H 0.65442 1.79786 1.31421 H 0.94623 -0.21359 2.68481 H 0.14985 -2.47382 1.67809 C -1.80577 2.07851 0.31109 H -2.81193 2.15626 -0.07573 H -1.43386 3.01289 0.70433 C -2.82234 -0.60253 -0.66096 H -3.60973 0.1388 -0.68035 H -3.13832 -1.56444 -1.04102 S 1.31984 0.48179 -0.69257 O 2.68451 0.24273 -0.24377 O 0.53348 -0.96661 -1.09906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5302 estimate D2E/DX2 ! ! R2 R(1,6) 1.5077 estimate D2E/DX2 ! ! R3 R(1,7) 1.1081 estimate D2E/DX2 ! ! R4 R(1,19) 1.4467 estimate D2E/DX2 ! ! R5 R(2,3) 1.4853 estimate D2E/DX2 ! ! R6 R(2,14) 1.333 estimate D2E/DX2 ! ! R7 R(3,4) 1.5067 estimate D2E/DX2 ! ! R8 R(3,11) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.4937 estimate D2E/DX2 ! ! R10 R(4,8) 1.1047 estimate D2E/DX2 ! ! R11 R(4,17) 1.8808 estimate D2E/DX2 ! ! R12 R(5,6) 1.3431 estimate D2E/DX2 ! ! R13 R(5,9) 1.0838 estimate D2E/DX2 ! ! R14 R(6,10) 1.08 estimate D2E/DX2 ! ! R15 R(11,12) 1.0808 estimate D2E/DX2 ! ! R16 R(11,13) 1.0798 estimate D2E/DX2 ! ! R17 R(14,15) 1.0816 estimate D2E/DX2 ! ! R18 R(14,16) 1.0815 estimate D2E/DX2 ! ! R19 R(17,18) 1.4563 estimate D2E/DX2 ! ! R20 R(17,19) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.6192 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.4394 estimate D2E/DX2 ! ! A3 A(2,1,19) 106.0457 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.9184 estimate D2E/DX2 ! ! A5 A(6,1,19) 108.9023 estimate D2E/DX2 ! ! A6 A(7,1,19) 103.3059 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.0028 estimate D2E/DX2 ! ! A8 A(1,2,14) 122.377 estimate D2E/DX2 ! ! A9 A(3,2,14) 125.6202 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6219 estimate D2E/DX2 ! ! A11 A(2,3,11) 124.8821 estimate D2E/DX2 ! ! A12 A(4,3,11) 122.4934 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.072 estimate D2E/DX2 ! ! A14 A(3,4,8) 113.6406 estimate D2E/DX2 ! ! A15 A(3,4,17) 103.0092 estimate D2E/DX2 ! ! A16 A(5,4,8) 113.3557 estimate D2E/DX2 ! ! A17 A(5,4,17) 104.5229 estimate D2E/DX2 ! ! A18 A(8,4,17) 110.3361 estimate D2E/DX2 ! ! A19 A(4,5,6) 116.1312 estimate D2E/DX2 ! ! A20 A(4,5,9) 118.5976 estimate D2E/DX2 ! ! A21 A(6,5,9) 125.2357 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1199 estimate D2E/DX2 ! ! A23 A(1,6,10) 119.1115 estimate D2E/DX2 ! ! A24 A(5,6,10) 125.7418 estimate D2E/DX2 ! ! A25 A(3,11,12) 123.4442 estimate D2E/DX2 ! ! A26 A(3,11,13) 123.6785 estimate D2E/DX2 ! ! A27 A(12,11,13) 112.8758 estimate D2E/DX2 ! ! A28 A(2,14,15) 123.5918 estimate D2E/DX2 ! ! A29 A(2,14,16) 123.4154 estimate D2E/DX2 ! ! A30 A(15,14,16) 112.9928 estimate D2E/DX2 ! ! A31 A(4,17,18) 106.6989 estimate D2E/DX2 ! ! A32 A(4,17,19) 96.7629 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5815 estimate D2E/DX2 ! ! A34 A(1,19,17) 116.9985 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.3608 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -126.615 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -176.7382 estimate D2E/DX2 ! ! D4 D(7,1,2,14) 3.2859 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -63.55 estimate D2E/DX2 ! ! D6 D(19,1,2,14) 116.4741 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -52.2726 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 129.5005 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 178.0909 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.1359 estimate D2E/DX2 ! ! D11 D(19,1,6,5) 62.7932 estimate D2E/DX2 ! ! D12 D(19,1,6,10) -115.4336 estimate D2E/DX2 ! ! D13 D(2,1,19,17) 62.9405 estimate D2E/DX2 ! ! D14 D(6,1,19,17) -53.7801 estimate D2E/DX2 ! ! D15 D(7,1,19,17) -176.3692 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -4.9934 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 174.4363 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 174.9816 estimate D2E/DX2 ! ! D19 D(14,2,3,11) -5.5888 estimate D2E/DX2 ! ! D20 D(1,2,14,15) 179.7605 estimate D2E/DX2 ! ! D21 D(1,2,14,16) -0.2935 estimate D2E/DX2 ! ! D22 D(3,2,14,15) -0.212 estimate D2E/DX2 ! ! D23 D(3,2,14,16) 179.7341 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -46.0752 estimate D2E/DX2 ! ! D25 D(2,3,4,8) -175.3049 estimate D2E/DX2 ! ! D26 D(2,3,4,17) 65.3223 estimate D2E/DX2 ! ! D27 D(11,3,4,5) 134.4795 estimate D2E/DX2 ! ! D28 D(11,3,4,8) 5.2498 estimate D2E/DX2 ! ! D29 D(11,3,4,17) -114.1229 estimate D2E/DX2 ! ! D30 D(2,3,11,12) 0.0922 estimate D2E/DX2 ! ! D31 D(2,3,11,13) 179.6227 estimate D2E/DX2 ! ! D32 D(4,3,11,12) 179.468 estimate D2E/DX2 ! ! D33 D(4,3,11,13) -1.0015 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 50.6969 estimate D2E/DX2 ! ! D35 D(3,4,5,9) -131.3561 estimate D2E/DX2 ! ! D36 D(8,4,5,6) -179.9222 estimate D2E/DX2 ! ! D37 D(8,4,5,9) -1.9752 estimate D2E/DX2 ! ! D38 D(17,4,5,6) -59.7301 estimate D2E/DX2 ! ! D39 D(17,4,5,9) 118.2168 estimate D2E/DX2 ! ! D40 D(3,4,17,18) -174.0203 estimate D2E/DX2 ! ! D41 D(3,4,17,19) -59.0413 estimate D2E/DX2 ! ! D42 D(5,4,17,18) -57.8499 estimate D2E/DX2 ! ! D43 D(5,4,17,19) 57.129 estimate D2E/DX2 ! ! D44 D(8,4,17,18) 64.3419 estimate D2E/DX2 ! ! D45 D(8,4,17,19) 179.3209 estimate D2E/DX2 ! ! D46 D(4,5,6,1) 0.1915 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 178.2828 estimate D2E/DX2 ! ! D48 D(9,5,6,1) -177.6015 estimate D2E/DX2 ! ! D49 D(9,5,6,10) 0.4898 estimate D2E/DX2 ! ! D50 D(4,17,19,1) -2.9661 estimate D2E/DX2 ! ! D51 D(18,17,19,1) 108.016 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497899 -1.429670 -0.196445 2 6 0 -1.589717 -0.357792 -0.216246 3 6 0 -1.102203 0.942911 0.309782 4 6 0 0.304196 0.861461 0.844252 5 6 0 0.479106 -0.339541 1.714970 6 6 0 0.072487 -1.510112 1.196860 7 1 0 -0.801652 -2.401599 -0.633400 8 1 0 0.654416 1.797863 1.314211 9 1 0 0.946225 -0.213590 2.684806 10 1 0 0.149846 -2.473819 1.678093 11 6 0 -1.805771 2.078509 0.311086 12 1 0 -2.811931 2.156264 -0.075732 13 1 0 -1.433855 3.012893 0.704327 14 6 0 -2.822337 -0.602529 -0.660961 15 1 0 -3.609726 0.138800 -0.680354 16 1 0 -3.138320 -1.564441 -1.041020 17 16 0 1.319836 0.481787 -0.692569 18 8 0 2.684505 0.242726 -0.243771 19 8 0 0.533477 -0.966611 -1.099064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530157 0.000000 3 C 2.500118 1.485329 0.000000 4 C 2.641153 2.489606 1.506735 0.000000 5 C 2.407577 2.830187 2.473818 1.493703 0.000000 6 C 1.507684 2.467313 2.860791 2.408813 1.343136 7 H 1.108080 2.229846 3.487932 3.748855 3.377464 8 H 3.745248 3.467749 2.196709 1.104701 2.181705 9 H 3.444699 3.855891 3.342797 2.226112 1.083811 10 H 2.241364 3.330491 3.887666 3.441396 2.159841 11 C 3.778285 2.502063 1.335886 2.493478 3.610889 12 H 4.269454 2.798934 2.131670 3.497590 4.501842 13 H 4.628582 3.497608 2.133186 2.769307 3.989941 14 C 2.510568 1.333049 2.507905 3.766184 4.075995 15 H 3.518200 2.131299 2.813296 4.262094 4.762870 16 H 2.775481 2.129419 3.501036 4.614127 4.709738 17 S 2.684021 3.065498 2.661506 1.880823 2.679114 18 O 3.595392 4.316289 3.890480 2.689330 3.006574 19 O 1.446679 2.378651 2.882112 2.677853 2.883567 6 7 8 9 10 6 C 0.000000 7 H 2.215563 0.000000 8 H 3.360820 4.852711 0.000000 9 H 2.158326 4.341998 2.451454 0.000000 10 H 1.079954 2.500713 4.316743 2.599293 0.000000 11 C 4.146161 4.687395 2.671618 4.296713 5.139731 12 H 4.835460 5.012617 3.751793 5.230728 5.769376 13 H 4.792622 5.613013 2.491813 4.471831 5.793128 14 C 3.557416 2.705657 4.663796 5.054452 4.219807 15 H 4.449892 3.786966 4.991361 5.674960 5.149993 16 H 3.914121 2.515354 5.589011 5.691229 4.362634 17 S 3.015540 3.580241 2.490383 3.468400 3.965416 18 O 3.459841 4.392898 2.994498 3.436045 4.183022 19 O 2.403991 2.014597 3.671626 3.880087 3.182994 11 12 13 14 15 11 C 0.000000 12 H 1.080755 0.000000 13 H 1.079830 1.800388 0.000000 14 C 3.027581 2.820202 4.106479 0.000000 15 H 2.828370 2.252156 3.861627 1.081631 0.000000 16 H 4.107915 3.857714 5.186851 1.081464 1.803700 17 S 3.650516 4.500651 3.992572 4.281861 4.941495 18 O 4.882678 5.822428 5.053079 5.586932 6.310210 19 O 4.090643 4.689489 4.791562 3.403818 4.308524 16 17 18 19 16 H 0.000000 17 S 4.917685 0.000000 18 O 6.148719 1.456328 0.000000 19 O 3.720600 1.697485 2.611694 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399861 -1.460628 -0.029169 2 6 0 -1.522177 -0.432243 -0.184770 3 6 0 -1.072803 0.939281 0.166210 4 6 0 0.334999 0.968464 0.702393 5 6 0 0.543943 -0.103601 1.721299 6 6 0 0.171665 -1.342799 1.361005 7 1 0 -0.675110 -2.489445 -0.335136 8 1 0 0.657699 1.967696 1.045559 9 1 0 1.006569 0.160754 2.665089 10 1 0 0.276508 -2.233127 1.963187 11 6 0 -1.808887 2.044719 0.022055 12 1 0 -2.816611 2.042574 -0.368484 13 1 0 -1.464389 3.032600 0.289349 14 6 0 -2.746910 -0.768044 -0.590095 15 1 0 -3.555375 -0.058464 -0.703261 16 1 0 -3.034712 -1.779886 -0.840913 17 16 0 1.362227 0.421528 -0.775159 18 8 0 2.732928 0.282165 -0.303303 19 8 0 0.618319 -1.089421 -0.987499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586617 0.9800118 0.8654141 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737816358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340757085838E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838077 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.048507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422857 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.850792 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818447 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845670 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830761 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834982 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838126 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319986 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840688 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840985 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812808 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659115 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572908 Mulliken charges: 1 1 C 0.161923 2 C -0.048507 3 C 0.090050 4 C -0.422857 5 C -0.062044 6 C -0.269170 7 H 0.149208 8 H 0.181553 9 H 0.154330 10 H 0.169239 11 C -0.384127 12 H 0.165018 13 H 0.161874 14 C -0.319986 15 H 0.159312 16 H 0.159015 17 S 1.187192 18 O -0.659115 19 O -0.572908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311131 2 C -0.048507 3 C 0.090050 4 C -0.241304 5 C 0.092286 6 C -0.099932 11 C -0.057235 14 C -0.001659 17 S 1.187192 18 O -0.659115 19 O -0.572908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6798 Y= 1.0857 Z= 0.5269 Tot= 3.8726 N-N= 3.511737816358D+02 E-N=-6.303178256269D+02 KE=-3.450137521829D+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 0.000001196 0.000035069 -0.000051057 2 6 -0.000121043 -0.000035439 -0.000029845 3 6 -0.000028219 0.000006645 -0.000028761 4 6 -0.000000107 0.000017726 -0.000030084 5 6 -0.000004425 0.000003869 -0.000028984 6 6 0.000027122 0.000024106 -0.000040269 7 1 0.000003393 0.000006251 -0.000004401 8 1 -0.000002534 -0.000000188 -0.000003623 9 1 -0.000000521 0.000000581 -0.000002360 10 1 0.000003979 0.000004980 -0.000006475 11 6 -0.000015602 -0.000010247 -0.000040629 12 1 0.000006477 -0.000003317 -0.000000063 13 1 -0.000003365 -0.000001414 -0.000006372 14 6 0.000065994 -0.000020434 0.000144158 15 1 0.000021603 -0.000018032 0.000017770 16 1 0.000007417 0.000004407 0.000017374 17 16 0.000238497 -0.000028872 0.000088979 18 8 -0.000183871 -0.000085193 0.000051895 19 8 -0.000015994 0.000099500 -0.000047253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238497 RMS 0.000055951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149319 RMS 0.000049696 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93168 RFO step: Lambda=-1.06845928D-05 EMin= 8.47250439D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00590792 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R2 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R3 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R4 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R5 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R6 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R7 2.84732 0.00006 0.00000 0.00035 0.00035 2.84766 R8 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R9 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R10 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R11 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R12 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R13 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R16 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R17 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R18 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20778 -0.00004 0.00000 -0.00014 -0.00014 3.20765 A1 1.89576 -0.00005 0.00000 -0.00107 -0.00107 1.89469 A2 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99724 A3 1.85085 0.00012 0.00000 0.00086 0.00086 1.85171 A4 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A5 1.90070 -0.00007 0.00000 0.00016 0.00016 1.90086 A6 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A7 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A8 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A9 2.19249 0.00002 0.00000 0.00028 0.00029 2.19277 A10 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A11 2.17960 -0.00004 0.00000 -0.00021 -0.00020 2.17940 A12 2.13791 0.00007 0.00000 0.00022 0.00023 2.13814 A13 1.93857 -0.00002 0.00000 0.00029 0.00029 1.93886 A14 1.98340 0.00001 0.00000 0.00005 0.00006 1.98346 A15 1.79785 0.00010 0.00000 0.00122 0.00122 1.79907 A16 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A17 1.82427 -0.00010 0.00000 -0.00164 -0.00164 1.82263 A18 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 A19 2.02687 0.00001 0.00000 -0.00009 -0.00010 2.02677 A20 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A21 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A22 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A23 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A24 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A25 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A26 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A27 1.97005 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A32 1.68883 0.00004 0.00000 -0.00032 -0.00033 1.68851 A33 1.94747 -0.00002 0.00000 -0.00111 -0.00111 1.94636 A34 2.04201 -0.00004 0.00000 0.00016 0.00015 2.04216 D1 0.93132 0.00006 0.00000 0.00548 0.00548 0.93680 D2 -2.20985 0.00007 0.00000 0.00764 0.00764 -2.20221 D3 -3.08466 0.00002 0.00000 0.00471 0.00471 -3.07995 D4 0.05735 0.00003 0.00000 0.00687 0.00687 0.06422 D5 -1.10916 0.00010 0.00000 0.00537 0.00537 -1.10379 D6 2.03286 0.00010 0.00000 0.00753 0.00753 2.04039 D7 -0.91233 -0.00002 0.00000 0.00118 0.00118 -0.91115 D8 2.26021 -0.00004 0.00000 -0.00111 -0.00111 2.25910 D9 3.10827 0.00003 0.00000 0.00211 0.00211 3.11039 D10 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00255 D11 1.09595 0.00006 0.00000 0.00171 0.00171 1.09766 D12 -2.01470 0.00004 0.00000 -0.00058 -0.00058 -2.01528 D13 1.09852 0.00000 0.00000 0.00523 0.00523 1.10375 D14 -0.93864 0.00003 0.00000 0.00594 0.00594 -0.93270 D15 -3.07822 0.00005 0.00000 0.00557 0.00556 -3.07266 D16 -0.08715 -0.00007 0.00000 -0.00783 -0.00783 -0.09498 D17 3.04449 -0.00005 0.00000 -0.00535 -0.00535 3.03914 D18 3.05400 -0.00008 0.00000 -0.01008 -0.01008 3.04392 D19 -0.09754 -0.00006 0.00000 -0.00760 -0.00760 -0.10514 D20 3.13741 -0.00002 0.00000 -0.00167 -0.00167 3.13574 D21 -0.00512 0.00001 0.00000 -0.00087 -0.00087 -0.00599 D22 -0.00370 -0.00001 0.00000 0.00080 0.00080 -0.00290 D23 3.13695 0.00001 0.00000 0.00160 0.00160 3.13855 D24 -0.80416 0.00003 0.00000 0.00500 0.00500 -0.79917 D25 -3.05965 0.00004 0.00000 0.00452 0.00452 -3.05513 D26 1.14009 -0.00003 0.00000 0.00386 0.00385 1.14394 D27 2.34711 0.00002 0.00000 0.00258 0.00258 2.34969 D28 0.09163 0.00002 0.00000 0.00210 0.00210 0.09373 D29 -1.99182 -0.00005 0.00000 0.00144 0.00144 -1.99038 D30 0.00161 -0.00001 0.00000 -0.00141 -0.00141 0.00020 D31 3.13501 -0.00001 0.00000 -0.00124 -0.00124 3.13377 D32 3.13231 0.00001 0.00000 0.00131 0.00131 3.13362 D33 -0.01748 0.00001 0.00000 0.00148 0.00148 -0.01600 D34 0.88483 0.00003 0.00000 0.00164 0.00163 0.88646 D35 -2.29260 0.00002 0.00000 -0.00073 -0.00073 -2.29333 D36 -3.14023 0.00003 0.00000 0.00207 0.00207 -3.13816 D37 -0.03447 0.00002 0.00000 -0.00029 -0.00029 -0.03477 D38 -1.04249 -0.00003 0.00000 0.00094 0.00094 -1.04154 D39 2.06327 -0.00004 0.00000 -0.00142 -0.00142 2.06185 D40 -3.03723 0.00012 0.00000 0.00652 0.00652 -3.03071 D41 -1.03046 0.00009 0.00000 0.00500 0.00500 -1.02546 D42 -1.00967 0.00010 0.00000 0.00670 0.00670 -1.00298 D43 0.99709 0.00007 0.00000 0.00518 0.00518 1.00227 D44 1.12298 0.00005 0.00000 0.00581 0.00581 1.12879 D45 3.12974 0.00002 0.00000 0.00429 0.00429 3.13403 D46 0.00334 -0.00002 0.00000 -0.00410 -0.00410 -0.00076 D47 3.11162 0.00000 0.00000 -0.00164 -0.00164 3.10998 D48 -3.09973 -0.00001 0.00000 -0.00156 -0.00156 -3.10129 D49 0.00855 0.00001 0.00000 0.00090 0.00090 0.00945 D50 -0.05177 -0.00006 0.00000 -0.00775 -0.00775 -0.05951 D51 1.88523 -0.00015 0.00000 -0.00902 -0.00902 1.87621 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022971 0.001800 NO RMS Displacement 0.005906 0.001200 NO Predicted change in Energy=-5.348191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496449 -1.427240 -0.200994 2 6 0 -1.589879 -0.357277 -0.216509 3 6 0 -1.101688 0.944140 0.306816 4 6 0 0.303481 0.862131 0.844942 5 6 0 0.476810 -0.340198 1.714110 6 6 0 0.073821 -1.510372 1.192184 7 1 0 -0.799183 -2.398351 -0.640450 8 1 0 0.652427 1.797937 1.317022 9 1 0 0.942064 -0.215725 2.685029 10 1 0 0.151980 -2.475090 1.671234 11 6 0 -1.804746 2.080047 0.305443 12 1 0 -2.810300 2.157638 -0.082955 13 1 0 -1.432972 3.014890 0.697708 14 6 0 -2.824619 -0.604722 -0.653393 15 1 0 -3.613580 0.134978 -0.668199 16 1 0 -3.141141 -1.567648 -1.030373 17 16 0 1.324822 0.483344 -0.688024 18 8 0 2.685522 0.235468 -0.232271 19 8 0 0.534312 -0.960442 -1.102495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529918 0.000000 3 C 2.499526 1.485222 0.000000 4 C 2.641040 2.489667 1.506919 0.000000 5 C 2.407596 2.828212 2.474199 1.493684 0.000000 6 C 1.507669 2.466159 2.861875 2.408753 1.343173 7 H 1.108073 2.229554 3.487273 3.748733 3.377589 8 H 3.745138 3.467650 2.196908 1.104697 2.181775 9 H 3.444738 3.853530 3.343368 2.226091 1.083807 10 H 2.241359 3.329080 3.889017 3.441330 2.159888 11 C 3.777457 2.501829 1.335881 2.493793 3.612123 12 H 4.268395 2.798582 2.131632 3.497852 4.502635 13 H 4.627879 3.497416 2.133202 2.769715 3.992112 14 C 2.510293 1.332922 2.507881 3.765856 4.071177 15 H 3.517856 2.131128 2.813361 4.261656 4.757361 16 H 2.775243 2.129269 3.500932 4.613681 4.704082 17 S 2.684131 3.069927 2.662703 1.880585 2.677236 18 O 3.590337 4.316323 3.890474 2.688347 2.999700 19 O 1.446745 2.379278 2.879251 2.677230 2.884661 6 7 8 9 10 6 C 0.000000 7 H 2.215670 0.000000 8 H 3.360845 4.852597 0.000000 9 H 2.158366 4.342190 2.451564 0.000000 10 H 1.079944 2.500897 4.316789 2.599374 0.000000 11 C 4.148064 4.686355 2.672186 4.298600 5.142318 12 H 4.837193 5.011231 3.752306 5.232096 5.771867 13 H 4.795094 5.612088 2.492672 4.475166 5.796525 14 C 3.553493 2.705487 4.663170 5.048196 4.214535 15 H 4.445799 3.786734 4.990526 5.667541 5.144399 16 H 3.908839 2.515328 5.588254 5.683702 4.355086 17 S 3.012489 3.580199 2.490075 3.465932 3.961564 18 O 3.449349 4.387115 2.995845 3.428390 4.170047 19 O 2.404168 2.014765 3.671058 3.881520 3.183380 11 12 13 14 15 11 C 0.000000 12 H 1.080746 0.000000 13 H 1.079823 1.800374 0.000000 14 C 3.027787 2.820681 4.106549 0.000000 15 H 2.828985 2.253647 3.861948 1.081589 0.000000 16 H 4.108045 3.858084 5.186883 1.081446 1.803692 17 S 3.651114 4.502067 3.991792 4.289865 4.950714 18 O 4.884067 5.824181 5.054902 5.589714 6.314967 19 O 4.086325 4.684903 4.786878 3.407439 4.312026 16 17 18 19 16 H 0.000000 17 S 4.926317 0.000000 18 O 6.151276 1.456247 0.000000 19 O 3.725971 1.697413 2.610592 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399194 -1.459300 -0.035584 2 6 0 -1.523426 -0.432358 -0.184391 3 6 0 -1.073206 0.939304 0.164505 4 6 0 0.334029 0.968126 0.702710 5 6 0 0.542850 -0.106382 1.719035 6 6 0 0.173961 -1.345312 1.354224 7 1 0 -0.673645 -2.487370 -0.344735 8 1 0 0.655721 1.966751 1.048571 9 1 0 1.004755 0.155822 2.663773 10 1 0 0.280513 -2.237427 1.953437 11 6 0 -1.809153 2.044721 0.019544 12 1 0 -2.816739 2.042406 -0.371322 13 1 0 -1.464655 3.032743 0.286285 14 6 0 -2.750628 -0.769738 -0.580410 15 1 0 -3.560872 -0.061262 -0.687189 16 1 0 -3.039069 -1.782025 -0.828605 17 16 0 1.365233 0.424243 -0.772895 18 8 0 2.732822 0.276734 -0.294777 19 8 0 0.617037 -1.083220 -0.994183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620062 0.9798698 0.8647270 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2049975849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000766 0.000006 0.000022 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340830813026E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148788 -0.000105949 -0.000100860 2 6 0.000008360 0.000040257 -0.000109339 3 6 0.000014984 0.000026427 0.000232301 4 6 -0.000124942 0.000118429 -0.000090652 5 6 0.000141614 -0.000106304 -0.000027756 6 6 -0.000155545 0.000045084 0.000128724 7 1 0.000030459 -0.000001518 -0.000018038 8 1 -0.000043865 0.000005470 0.000004826 9 1 -0.000021317 -0.000002361 0.000011610 10 1 0.000024407 0.000000466 -0.000006605 11 6 0.000040638 0.000013316 -0.000062692 12 1 0.000009004 0.000000251 -0.000021481 13 1 0.000000215 0.000000108 -0.000012908 14 6 -0.000077866 -0.000041643 0.000109748 15 1 0.000002128 -0.000001931 -0.000001819 16 1 0.000001604 0.000005305 -0.000015061 17 16 0.000058612 -0.000091720 -0.000024295 18 8 0.000023113 -0.000015403 0.000029379 19 8 -0.000080391 0.000111715 -0.000025081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232301 RMS 0.000071271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087089 RMS 0.000028745 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.37D-06 DEPred=-5.35D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 5.0454D-01 9.7643D-02 Trust test= 1.38D+00 RLast= 3.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14082 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20772 0.21707 Eigenvalues --- 0.24998 0.25032 0.28140 0.29059 0.30020 Eigenvalues --- 0.31329 0.32308 0.32805 0.33168 0.34249 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59152 Eigenvalues --- 0.93457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.49532537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61157 -0.61157 Iteration 1 RMS(Cart)= 0.00698879 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89113 0.00008 -0.00028 0.00030 0.00003 2.89115 R2 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R3 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R4 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R5 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R6 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R7 2.84766 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R8 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R9 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R10 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R11 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R12 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R13 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R14 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R15 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R16 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R17 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R18 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R19 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R20 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20734 A1 1.89469 -0.00006 -0.00065 -0.00126 -0.00192 1.89278 A2 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A3 1.85171 0.00001 0.00053 -0.00002 0.00050 1.85221 A4 2.00589 0.00001 0.00011 0.00021 0.00033 2.00622 A5 1.90086 0.00002 0.00010 0.00105 0.00115 1.90201 A6 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A7 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95396 A8 2.13595 0.00000 0.00004 0.00017 0.00022 2.13617 A9 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A10 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A11 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A12 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A13 1.93886 0.00000 0.00018 0.00039 0.00056 1.93942 A14 1.98346 -0.00003 0.00003 -0.00046 -0.00042 1.98303 A15 1.79907 0.00004 0.00074 0.00039 0.00113 1.80020 A16 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A17 1.82263 -0.00004 -0.00100 -0.00084 -0.00184 1.82079 A18 1.92562 0.00002 -0.00007 0.00025 0.00019 1.92580 A19 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02673 A20 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A21 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A22 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A23 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A24 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A25 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A26 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A32 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A33 1.94636 0.00001 -0.00068 0.00019 -0.00049 1.94587 A34 2.04216 0.00001 0.00009 0.00044 0.00051 2.04267 D1 0.93680 0.00004 0.00335 0.00261 0.00596 0.94276 D2 -2.20221 0.00005 0.00467 0.00511 0.00978 -2.19243 D3 -3.07995 0.00002 0.00288 0.00211 0.00499 -3.07497 D4 0.06422 0.00003 0.00420 0.00460 0.00881 0.07303 D5 -1.10379 0.00003 0.00328 0.00202 0.00531 -1.09848 D6 2.04039 0.00004 0.00461 0.00451 0.00913 2.04952 D7 -0.91115 -0.00003 0.00072 -0.00197 -0.00125 -0.91240 D8 2.25910 0.00000 -0.00068 -0.00019 -0.00086 2.25824 D9 3.11039 -0.00002 0.00129 -0.00154 -0.00025 3.11013 D10 -0.00255 0.00002 -0.00011 0.00024 0.00013 -0.00242 D11 1.09766 -0.00003 0.00104 -0.00211 -0.00107 1.09659 D12 -2.01528 0.00000 -0.00035 -0.00033 -0.00069 -2.01596 D13 1.10375 0.00000 0.00320 0.00192 0.00511 1.10886 D14 -0.93270 0.00005 0.00363 0.00288 0.00652 -0.92618 D15 -3.07266 0.00003 0.00340 0.00223 0.00563 -3.06703 D16 -0.09498 -0.00002 -0.00479 -0.00277 -0.00756 -0.10254 D17 3.03914 -0.00006 -0.00327 -0.00665 -0.00992 3.02922 D18 3.04392 -0.00003 -0.00617 -0.00536 -0.01153 3.03239 D19 -0.10514 -0.00007 -0.00465 -0.00925 -0.01389 -0.11903 D20 3.13574 0.00000 -0.00102 -0.00125 -0.00227 3.13347 D21 -0.00599 -0.00002 -0.00053 -0.00224 -0.00277 -0.00876 D22 -0.00290 0.00001 0.00049 0.00161 0.00209 -0.00081 D23 3.13855 -0.00001 0.00098 0.00061 0.00159 3.14014 D24 -0.79917 0.00000 0.00306 0.00203 0.00509 -0.79408 D25 -3.05513 0.00000 0.00276 0.00174 0.00450 -3.05063 D26 1.14394 -0.00003 0.00236 0.00142 0.00378 1.14772 D27 2.34969 0.00004 0.00158 0.00581 0.00739 2.35708 D28 0.09373 0.00004 0.00128 0.00552 0.00680 0.10053 D29 -1.99038 0.00001 0.00088 0.00520 0.00608 -1.98431 D30 0.00020 0.00000 -0.00086 0.00107 0.00021 0.00041 D31 3.13377 0.00003 -0.00076 0.00264 0.00189 3.13565 D32 3.13362 -0.00004 0.00080 -0.00318 -0.00238 3.13124 D33 -0.01600 -0.00001 0.00091 -0.00161 -0.00070 -0.01670 D34 0.88646 0.00001 0.00100 -0.00138 -0.00038 0.88608 D35 -2.29333 0.00003 -0.00045 0.00023 -0.00022 -2.29355 D36 -3.13816 -0.00001 0.00127 -0.00146 -0.00019 -3.13835 D37 -0.03477 0.00001 -0.00018 0.00014 -0.00003 -0.03480 D38 -1.04154 -0.00002 0.00058 -0.00157 -0.00098 -1.04253 D39 2.06185 0.00001 -0.00087 0.00004 -0.00082 2.06103 D40 -3.03071 0.00001 0.00399 0.00162 0.00561 -3.02509 D41 -1.02546 0.00003 0.00306 0.00174 0.00480 -1.02067 D42 -1.00298 0.00001 0.00409 0.00188 0.00598 -0.99700 D43 1.00227 0.00003 0.00317 0.00200 0.00516 1.00743 D44 1.12879 0.00001 0.00355 0.00181 0.00536 1.13415 D45 3.13403 0.00003 0.00262 0.00193 0.00455 3.13858 D46 -0.00076 0.00004 -0.00251 0.00162 -0.00089 -0.00164 D47 3.10998 0.00000 -0.00100 -0.00029 -0.00129 3.10869 D48 -3.10129 0.00002 -0.00095 -0.00011 -0.00106 -3.10235 D49 0.00945 -0.00002 0.00055 -0.00202 -0.00147 0.00798 D50 -0.05951 -0.00005 -0.00474 -0.00293 -0.00767 -0.06718 D51 1.87621 -0.00005 -0.00552 -0.00291 -0.00843 1.86778 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028865 0.001800 NO RMS Displacement 0.006987 0.001200 NO Predicted change in Energy=-3.282242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494667 -1.424858 -0.206048 2 6 0 -1.590267 -0.357034 -0.216333 3 6 0 -1.101685 0.944897 0.305628 4 6 0 0.302162 0.862460 0.846971 5 6 0 0.475114 -0.342159 1.713454 6 6 0 0.074247 -1.511359 1.187659 7 1 0 -0.795506 -2.394922 -0.649097 8 1 0 0.649008 1.797574 1.321915 9 1 0 0.938294 -0.219821 2.685637 10 1 0 0.153511 -2.477388 1.663860 11 6 0 -1.802639 2.082052 0.298153 12 1 0 -2.806445 2.160259 -0.094606 13 1 0 -1.430294 3.017703 0.687905 14 6 0 -2.827640 -0.607577 -0.643956 15 1 0 -3.618479 0.130176 -0.652924 16 1 0 -3.144496 -1.571185 -1.018887 17 16 0 1.329025 0.486417 -0.682913 18 8 0 2.686426 0.231005 -0.221521 19 8 0 0.535015 -0.952732 -1.106074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529933 0.000000 3 C 2.499205 1.485322 0.000000 4 C 2.641138 2.489793 1.506862 0.000000 5 C 2.407738 2.826676 2.474830 1.493925 0.000000 6 C 1.507834 2.464602 2.862514 2.408948 1.343199 7 H 1.108070 2.229779 3.487067 3.748817 3.377863 8 H 3.745228 3.467404 2.196548 1.104677 2.182200 9 H 3.444899 3.851477 3.344028 2.226362 1.083808 10 H 2.241541 3.327429 3.890031 3.441509 2.159882 11 C 3.776696 2.501787 1.335857 2.493751 3.614974 12 H 4.267295 2.798334 2.131548 3.497754 4.505531 13 H 4.627191 3.497440 2.133223 2.769796 3.996373 14 C 2.510474 1.332939 2.508148 3.765572 4.066450 15 H 3.517959 2.131110 2.813688 4.261144 4.751878 16 H 2.775557 2.129292 3.501155 4.613405 4.698699 17 S 2.684442 3.074308 2.663789 1.880533 2.675496 18 O 3.586289 4.316934 3.890670 2.687960 2.993751 19 O 1.446788 2.379773 2.876228 2.676477 2.885503 6 7 8 9 10 6 C 0.000000 7 H 2.216038 0.000000 8 H 3.361162 4.852682 0.000000 9 H 2.158376 4.342531 2.452204 0.000000 10 H 1.079936 2.501440 4.317145 2.599331 0.000000 11 C 4.150485 4.685605 2.672001 4.302489 5.145889 12 H 4.839769 5.010091 3.752096 5.236181 5.775925 13 H 4.798520 5.611331 2.492825 4.481372 5.801460 14 C 3.548603 2.706326 4.662240 5.041706 4.208262 15 H 4.440564 3.787521 4.989153 5.659740 5.137585 16 H 3.902913 2.516554 5.587357 5.676165 4.346859 17 S 3.010750 3.580069 2.490159 3.463895 3.958954 18 O 3.441671 4.382027 2.997900 3.422101 4.160013 19 O 2.405323 2.014702 3.670465 3.882893 3.184753 11 12 13 14 15 11 C 0.000000 12 H 1.080741 0.000000 13 H 1.079810 1.800368 0.000000 14 C 3.028581 2.821905 4.107199 0.000000 15 H 2.830484 2.256625 3.863132 1.081566 0.000000 16 H 4.108688 3.859048 5.187438 1.081439 1.803668 17 S 3.649091 4.499996 3.987529 4.298396 4.960404 18 O 4.883456 5.823208 5.053723 5.593442 6.320451 19 O 4.080000 4.677514 4.779660 3.411765 4.316196 16 17 18 19 16 H 0.000000 17 S 4.935484 0.000000 18 O 6.154944 1.456247 0.000000 19 O 3.732143 1.697253 2.610026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399570 -1.457976 -0.045526 2 6 0 -1.525111 -0.431111 -0.184812 3 6 0 -1.072896 0.939500 0.166053 4 6 0 0.333616 0.965463 0.706131 5 6 0 0.542182 -0.114711 1.716842 6 6 0 0.173865 -1.351735 1.344959 7 1 0 -0.673428 -2.484283 -0.360988 8 1 0 0.654509 1.962432 1.057405 9 1 0 1.003294 0.142396 2.663369 10 1 0 0.281353 -2.247257 1.938884 11 6 0 -1.805918 2.046519 0.018741 12 1 0 -2.812186 2.046336 -0.375500 13 1 0 -1.459691 3.033971 0.285304 14 6 0 -2.755560 -0.768225 -0.570914 15 1 0 -3.567074 -0.059955 -0.668815 16 1 0 -3.045500 -1.779973 -0.819535 17 16 0 1.368241 0.428051 -0.769383 18 8 0 2.733114 0.271092 -0.286535 19 8 0 0.614787 -1.074695 -1.003321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647875 0.9797890 0.8640383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2230227648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001844 0.000014 0.000438 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868994102E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106045 -0.000067223 -0.000072262 2 6 -0.000047943 0.000019894 0.000009116 3 6 0.000072941 -0.000021644 0.000050470 4 6 -0.000080338 0.000007633 0.000041141 5 6 0.000022507 -0.000045877 -0.000018255 6 6 -0.000026688 0.000050907 0.000018987 7 1 0.000032515 0.000015360 -0.000003852 8 1 -0.000027322 -0.000014775 0.000029725 9 1 -0.000007589 0.000004004 -0.000006676 10 1 -0.000011174 0.000002933 0.000000497 11 6 0.000052651 0.000048548 -0.000131887 12 1 -0.000013658 -0.000007751 0.000019382 13 1 -0.000019115 -0.000009796 0.000032438 14 6 0.000011512 0.000008973 0.000039214 15 1 -0.000002584 0.000001989 0.000008725 16 1 0.000007125 0.000009885 -0.000015270 17 16 -0.000072918 -0.000108386 -0.000098034 18 8 0.000096982 0.000042295 0.000011413 19 8 -0.000092947 0.000063033 0.000085127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131887 RMS 0.000048677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100125 RMS 0.000025193 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.82D-06 DEPred=-3.28D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 5.0454D-01 1.1520D-01 Trust test= 1.16D+00 RLast= 3.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14169 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21832 Eigenvalues --- 0.25001 0.25069 0.28115 0.29082 0.30084 Eigenvalues --- 0.31336 0.32308 0.32811 0.33168 0.34400 Eigenvalues --- 0.35540 0.35803 0.35820 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51665 0.58147 0.59153 Eigenvalues --- 0.93681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93309381D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19766 -0.20299 0.00533 Iteration 1 RMS(Cart)= 0.00274372 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000305 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 2.89115 0.00003 0.00001 0.00012 0.00013 2.89129 R2 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R3 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R4 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R5 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R6 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R7 2.84756 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R8 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R9 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R10 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R11 3.55369 0.00006 -0.00002 0.00015 0.00013 3.55383 R12 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R13 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R14 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R15 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R16 2.04055 0.00000 0.00000 -0.00001 -0.00002 2.04053 R17 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R18 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20711 A1 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89196 A2 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A3 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A4 2.00622 0.00000 0.00006 0.00009 0.00015 2.00637 A5 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A6 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A7 1.95396 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A8 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A9 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A10 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A11 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A12 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A13 1.93942 0.00002 0.00011 0.00036 0.00046 1.93989 A14 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A15 1.80020 -0.00004 0.00022 -0.00064 -0.00043 1.79977 A16 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A17 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A18 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A19 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A20 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A21 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A22 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A23 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A24 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A25 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A26 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.94587 0.00004 -0.00009 0.00060 0.00051 1.94638 A34 2.04267 0.00004 0.00010 0.00032 0.00042 2.04309 D1 0.94276 0.00001 0.00115 0.00160 0.00275 0.94551 D2 -2.19243 0.00000 0.00189 0.00148 0.00338 -2.18906 D3 -3.07497 0.00001 0.00096 0.00156 0.00252 -3.07245 D4 0.07303 0.00001 0.00170 0.00144 0.00314 0.07617 D5 -1.09848 0.00000 0.00102 0.00162 0.00264 -1.09584 D6 2.04952 -0.00001 0.00176 0.00150 0.00326 2.05278 D7 -0.91240 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D8 2.25824 0.00001 -0.00016 -0.00058 -0.00074 2.25749 D9 3.11013 -0.00001 -0.00006 -0.00012 -0.00019 3.10995 D10 -0.00242 -0.00001 0.00003 -0.00063 -0.00061 -0.00302 D11 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09622 D12 -2.01596 -0.00002 -0.00013 -0.00065 -0.00078 -2.01675 D13 1.10886 0.00000 0.00098 0.00009 0.00107 1.10993 D14 -0.92618 0.00003 0.00126 0.00049 0.00175 -0.92443 D15 -3.06703 0.00001 0.00108 0.00038 0.00146 -3.06557 D16 -0.10254 -0.00002 -0.00145 -0.00231 -0.00377 -0.10631 D17 3.02922 -0.00003 -0.00193 -0.00290 -0.00484 3.02438 D18 3.03239 -0.00002 -0.00222 -0.00219 -0.00441 3.02798 D19 -0.11903 -0.00002 -0.00271 -0.00278 -0.00548 -0.12451 D20 3.13347 0.00000 -0.00044 -0.00027 -0.00071 3.13277 D21 -0.00876 -0.00001 -0.00054 -0.00045 -0.00099 -0.00975 D22 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00081 D23 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D24 -0.79408 0.00002 0.00098 0.00181 0.00279 -0.79129 D25 -3.05063 0.00002 0.00087 0.00169 0.00256 -3.04808 D26 1.14772 0.00002 0.00073 0.00172 0.00245 1.15017 D27 2.35708 0.00002 0.00145 0.00238 0.00383 2.36091 D28 0.10053 0.00002 0.00133 0.00227 0.00360 0.10413 D29 -1.98431 0.00002 0.00119 0.00230 0.00349 -1.98081 D30 0.00041 0.00002 0.00005 0.00121 0.00126 0.00167 D31 3.13565 -0.00003 0.00038 -0.00099 -0.00061 3.13504 D32 3.13124 0.00002 -0.00048 0.00056 0.00009 3.13133 D33 -0.01670 -0.00004 -0.00015 -0.00164 -0.00178 -0.01849 D34 0.88608 -0.00001 -0.00008 -0.00028 -0.00036 0.88572 D35 -2.29355 0.00000 -0.00004 -0.00023 -0.00027 -2.29382 D36 -3.13835 -0.00001 -0.00005 -0.00013 -0.00018 -3.13853 D37 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D38 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D39 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D40 -3.02509 -0.00006 0.00107 -0.00073 0.00035 -3.02475 D41 -1.02067 -0.00002 0.00092 -0.00010 0.00082 -1.01985 D42 -0.99700 -0.00004 0.00115 -0.00056 0.00058 -0.99642 D43 1.00743 -0.00001 0.00099 0.00006 0.00106 1.00848 D44 1.13415 -0.00003 0.00103 -0.00047 0.00056 1.13471 D45 3.13858 0.00001 0.00088 0.00015 0.00103 3.13961 D46 -0.00164 0.00001 -0.00015 -0.00030 -0.00045 -0.00210 D47 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D48 -3.10235 0.00001 -0.00020 -0.00035 -0.00055 -3.10290 D49 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D50 -0.06718 -0.00001 -0.00147 -0.00045 -0.00193 -0.06911 D51 1.86778 0.00001 -0.00162 -0.00017 -0.00179 1.86599 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011649 0.001800 NO RMS Displacement 0.002744 0.001200 NO Predicted change in Energy=-5.901984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494003 -1.424233 -0.207717 2 6 0 -1.590426 -0.357133 -0.215775 3 6 0 -1.101469 0.945060 0.305149 4 6 0 0.301552 0.862252 0.848214 5 6 0 0.474317 -0.343361 1.713444 6 6 0 0.074398 -1.512128 1.186066 7 1 0 -0.793937 -2.393830 -0.652297 8 1 0 0.647479 1.796928 1.324645 9 1 0 0.936591 -0.221891 2.686148 10 1 0 0.153704 -2.478652 1.661236 11 6 0 -1.801235 2.082936 0.294309 12 1 0 -2.804540 2.161211 -0.099732 13 1 0 -1.429033 3.018741 0.683802 14 6 0 -2.828715 -0.608492 -0.640103 15 1 0 -3.620095 0.128698 -0.646760 16 1 0 -3.145799 -1.572169 -1.014626 17 16 0 1.329860 0.487924 -0.681208 18 8 0 2.686849 0.231590 -0.218979 19 8 0 0.535185 -0.949941 -1.106993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530003 0.000000 3 C 2.499119 1.485311 0.000000 4 C 2.641195 2.489689 1.506733 0.000000 5 C 2.407651 2.825816 2.475161 1.493979 0.000000 6 C 1.507792 2.463901 2.862945 2.409030 1.343160 7 H 1.108030 2.230040 3.487042 3.748826 3.377812 8 H 3.745262 3.467144 2.196330 1.104659 2.182198 9 H 3.444805 3.850359 3.344341 2.226351 1.083793 10 H 2.241498 3.326560 3.890532 3.441584 2.159858 11 C 3.776389 2.501711 1.335871 2.493711 3.616489 12 H 4.266807 2.798141 2.131526 3.497671 4.506815 13 H 4.626997 3.497401 2.133267 2.769910 3.998329 14 C 2.510631 1.332890 2.508068 3.765202 4.064418 15 H 3.518068 2.131042 2.813549 4.260559 4.749485 16 H 2.775790 2.129240 3.501076 4.613112 4.696549 17 S 2.684588 3.075519 2.663312 1.880604 2.675322 18 O 3.586041 4.317601 3.890385 2.688173 2.993346 19 O 1.446678 2.379898 2.874685 2.676091 2.885569 6 7 8 9 10 6 C 0.000000 7 H 2.216073 0.000000 8 H 3.361172 4.852672 0.000000 9 H 2.158318 4.342495 2.452123 0.000000 10 H 1.079928 2.501530 4.317139 2.599294 0.000000 11 C 4.151833 4.685311 2.672001 4.304510 5.147656 12 H 4.840969 5.009615 3.752063 5.237972 5.777589 13 H 4.800141 5.611099 2.493072 4.484112 5.803600 14 C 3.546761 2.707009 4.661566 5.038941 4.205768 15 H 4.438563 3.788185 4.988147 5.656375 5.134850 16 H 3.900810 2.517472 5.586766 5.673172 4.343808 17 S 3.010500 3.579924 2.490498 3.463753 3.958657 18 O 3.440873 4.381376 2.998681 3.421814 4.159019 19 O 2.405515 2.014480 3.670254 3.883183 3.185213 11 12 13 14 15 11 C 0.000000 12 H 1.080748 0.000000 13 H 1.079802 1.800362 0.000000 14 C 3.028634 2.822028 4.107147 0.000000 15 H 2.830708 2.257317 3.863095 1.081562 0.000000 16 H 4.108643 3.858965 5.187330 1.081426 1.803671 17 S 3.646841 4.497917 3.984944 4.300879 4.963092 18 O 4.881991 5.821770 5.052099 5.595044 6.322272 19 O 4.076867 4.674142 4.776562 3.413268 4.317596 16 17 18 19 16 H 0.000000 17 S 4.938286 0.000000 18 O 6.156816 1.456291 0.000000 19 O 3.734347 1.697132 2.610410 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400290 -1.457596 -0.050588 2 6 0 -1.525819 -0.429980 -0.185130 3 6 0 -1.072052 0.939642 0.167545 4 6 0 0.333772 0.963115 0.709162 5 6 0 0.541491 -0.120557 1.716376 6 6 0 0.173026 -1.356216 1.340263 7 1 0 -0.674157 -2.482698 -0.369796 8 1 0 0.654641 1.958786 1.064061 9 1 0 1.002114 0.133307 2.663997 10 1 0 0.279953 -2.253725 1.931269 11 6 0 -1.803039 2.047903 0.019333 12 1 0 -2.808887 2.049314 -0.375993 13 1 0 -1.456105 3.034612 0.287687 14 6 0 -2.757503 -0.765681 -0.568344 15 1 0 -3.568980 -0.056827 -0.662190 16 1 0 -3.048541 -1.776676 -0.818680 17 16 0 1.369071 0.429849 -0.767474 18 8 0 2.733524 0.269912 -0.284286 19 8 0 0.613641 -1.070844 -1.007272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654356 0.9798864 0.8638732 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296869429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001223 0.000029 0.000338 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876732586E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035878 -0.000029476 -0.000053122 2 6 -0.000004644 -0.000001967 -0.000024571 3 6 0.000023461 0.000002351 0.000012408 4 6 -0.000007700 -0.000019227 0.000077988 5 6 0.000019702 0.000026594 -0.000002994 6 6 -0.000016748 -0.000001195 0.000029275 7 1 0.000003841 0.000008512 -0.000004518 8 1 -0.000004618 -0.000012900 0.000024571 9 1 0.000005706 0.000005056 -0.000001451 10 1 -0.000003873 -0.000003121 0.000004606 11 6 -0.000003844 0.000009333 0.000002230 12 1 0.000003562 0.000003711 -0.000018917 13 1 0.000001906 0.000000488 -0.000010664 14 6 -0.000017828 -0.000001607 -0.000006119 15 1 -0.000008440 0.000001493 0.000009056 16 1 -0.000000934 0.000001348 -0.000004099 17 16 -0.000032297 -0.000074226 -0.000087325 18 8 0.000033048 0.000039170 0.000000310 19 8 -0.000026179 0.000045666 0.000053338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087325 RMS 0.000026371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056908 RMS 0.000016195 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.74D-07 DEPred=-5.90D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01323 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03463 0.04937 0.05121 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12531 Eigenvalues --- 0.14166 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17968 0.21014 0.21552 Eigenvalues --- 0.24945 0.25040 0.28061 0.29032 0.30750 Eigenvalues --- 0.31249 0.32018 0.32808 0.33168 0.34243 Eigenvalues --- 0.35546 0.35804 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51980 0.58137 0.59467 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.07186473D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45451 -0.32726 -0.31964 0.19239 Iteration 1 RMS(Cart)= 0.00200094 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R2 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R3 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R4 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R5 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R6 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R7 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R8 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R9 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R10 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R11 3.55383 0.00006 0.00014 0.00016 0.00029 3.55412 R12 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R13 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R14 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R15 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R16 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R17 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R18 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20711 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A2 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A3 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A4 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A5 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A6 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A7 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A8 2.13637 0.00002 0.00011 0.00006 0.00016 2.13654 A9 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A10 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A11 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A12 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A13 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A14 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A15 1.79977 -0.00004 -0.00028 -0.00053 -0.00082 1.79895 A16 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A17 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A18 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A19 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A20 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A21 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A22 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A23 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A24 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A25 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A26 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.94638 0.00003 0.00038 0.00032 0.00070 1.94708 A34 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 D1 0.94551 -0.00001 0.00096 0.00059 0.00155 0.94706 D2 -2.18906 -0.00001 0.00131 0.00075 0.00206 -2.18699 D3 -3.07245 0.00000 0.00087 0.00061 0.00148 -3.07096 D4 0.07617 0.00000 0.00123 0.00077 0.00199 0.07817 D5 -1.09584 -0.00001 0.00084 0.00069 0.00153 -1.09431 D6 2.05278 -0.00001 0.00119 0.00085 0.00204 2.05482 D7 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D8 2.25749 0.00000 -0.00023 -0.00022 -0.00046 2.25704 D9 3.10995 -0.00001 -0.00052 0.00013 -0.00039 3.10956 D10 -0.00302 0.00000 -0.00023 -0.00017 -0.00039 -0.00341 D11 1.09622 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D12 -2.01675 -0.00001 -0.00033 -0.00019 -0.00052 -2.01727 D13 1.10993 0.00001 0.00013 -0.00018 -0.00005 1.10988 D14 -0.92443 0.00001 0.00048 -0.00014 0.00034 -0.92409 D15 -3.06557 0.00000 0.00031 -0.00019 0.00012 -3.06545 D16 -0.10631 -0.00001 -0.00117 -0.00103 -0.00219 -0.10850 D17 3.02438 -0.00002 -0.00243 -0.00125 -0.00368 3.02070 D18 3.02798 -0.00001 -0.00153 -0.00119 -0.00272 3.02526 D19 -0.12451 -0.00002 -0.00280 -0.00141 -0.00421 -0.12873 D20 3.13277 -0.00001 -0.00029 -0.00059 -0.00088 3.13189 D21 -0.00975 0.00000 -0.00064 0.00003 -0.00061 -0.01036 D22 -0.00081 -0.00001 0.00011 -0.00041 -0.00029 -0.00110 D23 3.13986 0.00000 -0.00023 0.00021 -0.00003 3.13984 D24 -0.79129 0.00000 0.00095 0.00085 0.00180 -0.78949 D25 -3.04808 0.00000 0.00087 0.00077 0.00164 -3.04644 D26 1.15017 0.00001 0.00085 0.00088 0.00173 1.15190 D27 2.36091 0.00001 0.00218 0.00106 0.00325 2.36416 D28 0.10413 0.00001 0.00210 0.00099 0.00309 0.10722 D29 -1.98081 0.00002 0.00208 0.00109 0.00318 -1.97763 D30 0.00167 -0.00001 0.00087 -0.00057 0.00030 0.00197 D31 3.13504 0.00001 0.00020 0.00061 0.00081 3.13585 D32 3.13133 -0.00002 -0.00052 -0.00081 -0.00133 3.13000 D33 -0.01849 0.00000 -0.00118 0.00036 -0.00082 -0.01931 D34 0.88572 -0.00002 -0.00053 -0.00018 -0.00070 0.88501 D35 -2.29382 -0.00001 -0.00001 -0.00053 -0.00054 -2.29436 D36 -3.13853 -0.00001 -0.00050 0.00011 -0.00040 -3.13893 D37 -0.03488 -0.00001 0.00001 -0.00024 -0.00023 -0.03511 D38 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D39 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D40 -3.02475 -0.00004 -0.00038 -0.00062 -0.00100 -3.02575 D41 -1.01985 -0.00002 0.00002 -0.00033 -0.00031 -1.02016 D42 -0.99642 -0.00003 -0.00026 -0.00049 -0.00076 -0.99717 D43 1.00848 -0.00001 0.00014 -0.00021 -0.00006 1.00842 D44 1.13471 -0.00002 -0.00018 -0.00058 -0.00076 1.13395 D45 3.13961 0.00000 0.00022 -0.00029 -0.00007 3.13954 D46 -0.00210 0.00001 0.00047 -0.00024 0.00023 -0.00187 D47 3.10869 0.00000 0.00015 0.00007 0.00022 3.10891 D48 -3.10290 0.00001 -0.00009 0.00013 0.00005 -3.10285 D49 0.00788 0.00000 -0.00041 0.00045 0.00005 0.00793 D50 -0.06911 0.00001 -0.00036 0.00024 -0.00012 -0.06924 D51 1.86599 0.00001 -0.00015 0.00021 0.00006 1.86605 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008537 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-2.861751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493686 -1.423973 -0.208589 2 6 0 -1.590615 -0.357294 -0.215302 3 6 0 -1.101434 0.944979 0.305338 4 6 0 0.301093 0.861845 0.849582 5 6 0 0.473984 -0.344504 1.713703 6 6 0 0.074347 -1.512911 1.185314 7 1 0 -0.793066 -2.393193 -0.654287 8 1 0 0.646507 1.796068 1.327247 9 1 0 0.936014 -0.223711 2.686605 10 1 0 0.153631 -2.479802 1.659752 11 6 0 -1.800175 2.083477 0.291786 12 1 0 -2.802675 2.162114 -0.104249 13 1 0 -1.427749 3.019546 0.680404 14 6 0 -2.829460 -0.609060 -0.637752 15 1 0 -3.621249 0.127718 -0.642624 16 1 0 -3.146710 -1.572725 -1.012149 17 16 0 1.329668 0.489314 -0.680292 18 8 0 2.686978 0.233845 -0.218451 19 8 0 0.535277 -0.948223 -1.107211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530066 0.000000 3 C 2.499082 1.485354 0.000000 4 C 2.641280 2.489746 1.506716 0.000000 5 C 2.407663 2.825560 2.475520 1.493946 0.000000 6 C 1.507825 2.463589 2.863222 2.409065 1.343160 7 H 1.108000 2.230174 3.487028 3.748877 3.377857 8 H 3.745330 3.467151 2.196349 1.104648 2.182009 9 H 3.444825 3.850033 3.344766 2.226255 1.083790 10 H 2.241538 3.326148 3.890854 3.441617 2.159869 11 C 3.776174 2.501683 1.335889 2.493762 3.617836 12 H 4.266420 2.798007 2.131526 3.497695 4.508279 13 H 4.626840 3.497408 2.133304 2.770053 4.000141 14 C 2.510798 1.332887 2.508093 3.765115 4.063505 15 H 3.518207 2.131037 2.813541 4.260327 4.748284 16 H 2.776035 2.129241 3.501108 4.613081 4.695553 17 S 2.684733 3.075876 2.662584 1.880760 2.675567 18 O 3.586793 4.318247 3.890004 2.688406 2.994169 19 O 1.446591 2.379940 2.873731 2.675860 2.885444 6 7 8 9 10 6 C 0.000000 7 H 2.216175 0.000000 8 H 3.361079 4.852706 0.000000 9 H 2.158329 4.342572 2.451769 0.000000 10 H 1.079933 2.501702 4.317007 2.599327 0.000000 11 C 4.152858 4.685072 2.672272 4.306391 5.149000 12 H 4.842111 5.009182 3.752337 5.240117 5.779173 13 H 4.801499 5.610880 2.493560 4.486751 5.805404 14 C 3.545788 2.707454 4.661353 5.037721 4.204407 15 H 4.437392 3.788635 4.987737 5.654725 5.133207 16 H 3.899696 2.518109 5.586594 5.671794 4.342130 17 S 3.010851 3.579878 2.490888 3.464010 3.959106 18 O 3.442028 4.382007 2.998874 3.422657 4.160454 19 O 2.405618 2.014342 3.670162 3.883111 3.185510 11 12 13 14 15 11 C 0.000000 12 H 1.080757 0.000000 13 H 1.079792 1.800359 0.000000 14 C 3.028733 2.822189 4.107203 0.000000 15 H 2.830976 2.258025 3.863226 1.081571 0.000000 16 H 4.108675 3.858972 5.187342 1.081420 1.803675 17 S 3.644476 4.495147 3.982074 4.301928 4.964247 18 O 4.880166 5.819584 5.049658 5.596195 6.323363 19 O 4.074645 4.671408 4.774121 3.414217 4.318588 16 17 18 19 16 H 0.000000 17 S 4.939645 0.000000 18 O 6.158374 1.456315 0.000000 19 O 3.735782 1.697007 2.610938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401334 -1.457390 -0.054539 2 6 0 -1.526372 -0.428696 -0.185611 3 6 0 -1.071063 0.939834 0.169490 4 6 0 0.334315 0.960689 0.712326 5 6 0 0.541165 -0.126052 1.716359 6 6 0 0.171776 -1.360363 1.336743 7 1 0 -0.675648 -2.481338 -0.376943 8 1 0 0.655649 1.955030 1.070485 9 1 0 1.001830 0.124826 2.664752 10 1 0 0.277845 -2.259606 1.925273 11 6 0 -1.799989 2.049402 0.020736 12 1 0 -2.805056 2.052702 -0.376586 13 1 0 -1.451888 3.035402 0.290146 14 6 0 -2.758929 -0.762641 -0.567543 15 1 0 -3.570122 -0.053025 -0.658129 16 1 0 -3.051107 -1.772833 -0.819763 17 16 0 1.369282 0.431112 -0.766069 18 8 0 2.733891 0.269725 -0.283731 19 8 0 0.612681 -1.068181 -1.010006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654110 0.9799938 0.8638253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281119754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001110 0.000001 0.000368 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880397398E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018079 0.000017296 0.000000357 2 6 0.000002322 -0.000010180 0.000000107 3 6 0.000006737 0.000014541 -0.000030696 4 6 -0.000003209 -0.000022072 0.000067049 5 6 -0.000005470 0.000032127 -0.000013922 6 6 0.000007124 -0.000015506 0.000002926 7 1 -0.000007641 0.000001120 -0.000000926 8 1 0.000000774 -0.000004710 0.000003774 9 1 0.000008457 -0.000001916 0.000002382 10 1 -0.000001930 0.000000603 0.000000809 11 6 0.000009203 -0.000007696 -0.000007766 12 1 -0.000000445 -0.000000789 0.000001317 13 1 -0.000000681 -0.000002552 0.000004284 14 6 -0.000007051 -0.000005188 0.000007242 15 1 -0.000001341 0.000002121 -0.000002724 16 1 0.000000209 0.000000708 -0.000004866 17 16 0.000010060 -0.000033861 -0.000033841 18 8 -0.000027677 0.000019193 -0.000007864 19 8 0.000028639 0.000016760 0.000012359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067049 RMS 0.000015621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031657 RMS 0.000007738 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.66D-07 DEPred=-2.86D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03576 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08007 0.08243 0.10672 0.11616 0.12301 Eigenvalues --- 0.14084 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17898 0.20809 0.21302 Eigenvalues --- 0.24961 0.25044 0.28103 0.28824 0.30712 Eigenvalues --- 0.31335 0.32048 0.32816 0.33168 0.34136 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37522 0.51965 0.58226 0.59404 Eigenvalues --- 0.94184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.82327280D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28481 -0.25275 -0.13424 0.11793 -0.01575 Iteration 1 RMS(Cart)= 0.00036550 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R2 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R3 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R4 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R5 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R6 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R7 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R8 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R10 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R11 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R12 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R13 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R17 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R18 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A2 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A3 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A4 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A5 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A6 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A7 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A8 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A9 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A10 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A11 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A12 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A13 1.94036 0.00001 0.00010 0.00011 0.00020 1.94056 A14 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A15 1.79895 -0.00002 -0.00034 -0.00013 -0.00048 1.79848 A16 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A17 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A18 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A19 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A20 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A21 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A22 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A23 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A24 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A25 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A26 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D2 -2.18699 0.00000 -0.00018 0.00029 0.00011 -2.18688 D3 -3.07096 0.00000 0.00007 0.00007 0.00014 -3.07082 D4 0.07817 0.00000 -0.00012 0.00023 0.00011 0.07828 D5 -1.09431 0.00000 0.00006 0.00013 0.00019 -1.09412 D6 2.05482 0.00000 -0.00013 0.00029 0.00016 2.05498 D7 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D8 2.25704 0.00000 -0.00008 0.00007 -0.00002 2.25702 D9 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D10 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D11 1.09570 0.00000 -0.00002 -0.00003 -0.00005 1.09565 D12 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D13 1.10988 0.00000 -0.00042 -0.00015 -0.00057 1.10930 D14 -0.92409 -0.00001 -0.00042 -0.00019 -0.00061 -0.92470 D15 -3.06545 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D16 -0.10850 -0.00001 -0.00010 -0.00019 -0.00028 -0.10879 D17 3.02070 0.00000 -0.00027 -0.00008 -0.00036 3.02034 D18 3.02526 -0.00001 0.00010 -0.00036 -0.00025 3.02501 D19 -0.12873 0.00000 -0.00008 -0.00025 -0.00033 -0.12905 D20 3.13189 0.00000 -0.00007 0.00010 0.00004 3.13192 D21 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D22 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D23 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D24 -0.78949 0.00001 0.00016 0.00021 0.00037 -0.78912 D25 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D26 1.15190 0.00001 0.00025 0.00018 0.00043 1.15232 D27 2.36416 0.00000 0.00033 0.00011 0.00045 2.36461 D28 0.10722 0.00000 0.00033 -0.00002 0.00031 0.10753 D29 -1.97763 0.00001 0.00042 0.00008 0.00050 -1.97714 D30 0.00197 0.00000 0.00008 -0.00003 0.00005 0.00203 D31 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D32 3.13000 0.00000 -0.00011 0.00009 -0.00003 3.12998 D33 -0.01931 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D34 0.88501 -0.00001 -0.00015 -0.00021 -0.00035 0.88466 D35 -2.29436 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D36 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13907 D37 -0.03511 0.00000 -0.00007 -0.00012 -0.00018 -0.03529 D38 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D39 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D40 -3.02575 -0.00001 -0.00074 -0.00015 -0.00089 -3.02664 D41 -1.02016 -0.00001 -0.00047 -0.00016 -0.00063 -1.02079 D42 -0.99717 -0.00001 -0.00070 -0.00009 -0.00079 -0.99796 D43 1.00842 0.00000 -0.00043 -0.00009 -0.00052 1.00789 D44 1.13395 -0.00001 -0.00066 -0.00007 -0.00072 1.13322 D45 3.13954 0.00000 -0.00038 -0.00008 -0.00046 3.13908 D46 -0.00187 0.00000 0.00008 0.00015 0.00022 -0.00165 D47 3.10891 0.00000 0.00017 -0.00005 0.00012 3.10904 D48 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D49 0.00793 0.00000 0.00017 -0.00001 0.00016 0.00809 D50 -0.06924 0.00001 0.00056 0.00021 0.00077 -0.06847 D51 1.86605 0.00000 0.00068 0.00011 0.00079 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.606898D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493740 -1.424043 -0.208485 2 6 0 -1.590647 -0.357353 -0.215208 3 6 0 -1.101383 0.944925 0.305362 4 6 0 0.301023 0.861675 0.849907 5 6 0 0.474002 -0.344738 1.713832 6 6 0 0.074247 -1.513106 1.185432 7 1 0 -0.793168 -2.393209 -0.654266 8 1 0 0.646436 1.795806 1.327741 9 1 0 0.936236 -0.224055 2.686663 10 1 0 0.153485 -2.480026 1.659818 11 6 0 -1.799933 2.083521 0.291436 12 1 0 -2.802333 2.162241 -0.104841 13 1 0 -1.427506 3.019557 0.680126 14 6 0 -2.829520 -0.609076 -0.637627 15 1 0 -3.621273 0.127750 -0.642523 16 1 0 -3.146783 -1.572686 -1.012156 17 16 0 1.329262 0.489554 -0.680400 18 8 0 2.686900 0.235084 -0.219034 19 8 0 0.535377 -0.948310 -1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530058 0.000000 3 C 2.499055 1.485362 0.000000 4 C 2.641278 2.489762 1.506719 0.000000 5 C 2.407640 2.825621 2.475653 1.493895 0.000000 6 C 1.507828 2.463621 2.863310 2.409064 1.343166 7 H 1.107998 2.230124 3.486979 3.748875 3.377846 8 H 3.745320 3.467179 2.196390 1.104643 2.181910 9 H 3.444805 3.850164 3.344996 2.226202 1.083800 10 H 2.241552 3.326178 3.890955 3.441612 2.159885 11 C 3.776117 2.501670 1.335877 2.493754 3.618070 12 H 4.266354 2.797985 2.131515 3.497689 4.508535 13 H 4.626784 3.497393 2.133285 2.770034 4.000346 14 C 2.510817 1.332895 2.508108 3.765125 4.063557 15 H 3.518225 2.131047 2.813557 4.260328 4.748361 16 H 2.776080 2.129253 3.501126 4.613108 4.695632 17 S 2.684752 3.075634 2.662165 1.880849 2.675792 18 O 3.587378 4.318380 3.889724 2.688431 2.994842 19 O 1.446599 2.380004 2.873666 2.675868 2.885289 6 7 8 9 10 6 C 0.000000 7 H 2.216185 0.000000 8 H 3.361034 4.852696 0.000000 9 H 2.158326 4.342565 2.451630 0.000000 10 H 1.079933 2.501734 4.316946 2.599330 0.000000 11 C 4.153011 4.684980 2.672345 4.306813 5.149201 12 H 4.842282 5.009066 3.752408 5.240591 5.779406 13 H 4.801628 5.610795 2.493633 4.487147 5.805579 14 C 3.545797 2.707423 4.661373 5.037863 4.204406 15 H 4.437419 3.788607 4.987754 5.654921 5.133232 16 H 3.899741 2.518104 5.586624 5.671958 4.342175 17 S 3.011152 3.579904 2.491020 3.464220 3.959479 18 O 3.443057 4.382719 2.998643 3.423259 4.161742 19 O 2.405548 2.014371 3.670183 3.882879 3.185438 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 H 1.079790 1.800364 0.000000 14 C 3.028743 2.822198 4.107200 0.000000 15 H 2.831006 2.258079 3.863232 1.081577 0.000000 16 H 4.108674 3.858957 5.187333 1.081421 1.803677 17 S 3.643769 4.494355 3.981422 4.301661 4.963882 18 O 4.879443 5.818818 5.048774 5.596313 6.323283 19 O 4.074452 4.671195 4.773943 3.414364 4.318719 16 17 18 19 16 H 0.000000 17 S 4.939421 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735926 1.696953 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401732 -1.457390 -0.055166 2 6 0 -1.526445 -0.428296 -0.185798 3 6 0 -1.070680 0.939923 0.169951 4 6 0 0.334553 0.960016 0.713198 5 6 0 0.541118 -0.127377 1.716508 6 6 0 0.171277 -1.361355 1.336230 7 1 0 -0.676372 -2.481054 -0.378191 8 1 0 0.656153 1.954013 1.072057 9 1 0 1.002004 0.122777 2.664996 10 1 0 0.277005 -2.260962 1.924265 11 6 0 -1.799089 2.049832 0.021330 12 1 0 -2.804032 2.053679 -0.376304 13 1 0 -1.450719 3.035571 0.291334 14 6 0 -2.759103 -0.761646 -0.567949 15 1 0 -3.570051 -0.051705 -0.658256 16 1 0 -3.051572 -1.771588 -0.820834 17 16 0 1.369111 0.431232 -0.765879 18 8 0 2.733944 0.270150 -0.284134 19 8 0 0.612608 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264853812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 -0.000001 0.000104 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880980414E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018863 0.000011452 0.000011736 2 6 0.000001547 -0.000003717 -0.000004711 3 6 -0.000000478 -0.000004652 -0.000005975 4 6 -0.000003570 -0.000006530 0.000028189 5 6 -0.000005713 0.000017667 -0.000012693 6 6 0.000010222 -0.000009733 -0.000004540 7 1 -0.000001456 -0.000000637 -0.000002676 8 1 0.000000451 -0.000000561 -0.000002506 9 1 0.000003222 -0.000002470 0.000002369 10 1 -0.000000700 0.000002410 -0.000000753 11 6 -0.000006192 0.000001789 0.000004977 12 1 0.000000913 0.000001177 -0.000002378 13 1 0.000001410 0.000001910 -0.000000725 14 6 0.000006134 0.000001870 -0.000003694 15 1 0.000000249 -0.000000731 0.000001829 16 1 -0.000000798 -0.000000897 0.000003292 17 16 0.000019345 -0.000014768 -0.000003535 18 8 -0.000022692 0.000004415 -0.000007210 19 8 0.000016968 0.000002006 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028189 RMS 0.000008353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024210 RMS 0.000003822 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.83D-08 DEPred=-4.61D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.77D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03794 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10569 0.11799 0.12307 Eigenvalues --- 0.14189 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20507 0.21314 Eigenvalues --- 0.24975 0.25051 0.28107 0.28680 0.30399 Eigenvalues --- 0.31433 0.32159 0.32816 0.33167 0.33889 Eigenvalues --- 0.35542 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37448 0.51872 0.58406 0.59603 Eigenvalues --- 0.93834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.01824738D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11369 -0.08244 -0.07349 0.04147 0.00078 Iteration 1 RMS(Cart)= 0.00006805 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R2 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R3 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R4 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R5 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R6 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R7 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R10 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R11 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R12 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R13 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A2 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A3 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A4 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A5 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A6 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A7 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A8 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A9 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A12 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A13 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A14 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A15 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A16 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A17 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A18 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A19 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A20 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A21 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A22 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A23 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A24 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A25 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A26 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D2 -2.18688 0.00000 -0.00007 0.00008 0.00000 -2.18688 D3 -3.07082 0.00000 -0.00005 0.00003 -0.00001 -3.07084 D4 0.07828 0.00000 -0.00006 0.00012 0.00005 0.07833 D5 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D6 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D7 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D8 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D9 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D10 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D11 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D12 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D13 1.10930 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D14 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D15 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D16 -0.10879 0.00000 0.00006 -0.00005 0.00001 -0.10877 D17 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D18 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D19 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D20 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D21 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D22 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D23 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D24 -0.78912 0.00000 -0.00002 0.00006 0.00004 -0.78908 D25 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D26 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D27 2.36461 0.00000 -0.00002 0.00008 0.00006 2.36467 D28 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D29 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D30 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 D31 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D32 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D33 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D34 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D35 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D36 -3.13907 0.00000 -0.00002 0.00006 0.00003 -3.13904 D37 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D38 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D39 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D40 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D41 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D42 -0.99796 0.00000 -0.00014 -0.00002 -0.00016 -0.99812 D43 1.00789 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D44 1.13322 0.00000 -0.00013 -0.00001 -0.00015 1.13308 D45 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D46 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D47 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D48 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D49 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00017 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.923638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.108 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4466 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5067 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4939 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1046 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8808 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3432 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0798 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.3786 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.475 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.1416 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.9652 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.0027 -DE/DX = 0.0 ! ! A6 A(7,1,19) 103.2986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9343 -DE/DX = 0.0 ! ! A8 A(1,2,14) 122.4163 -DE/DX = 0.0 ! ! A9 A(3,2,14) 125.6478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,11) 124.8457 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.5186 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1862 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.6192 -DE/DX = 0.0 ! ! A15 A(3,4,17) 103.0451 -DE/DX = 0.0 ! ! A16 A(5,4,8) 113.3623 -DE/DX = 0.0 ! ! A17 A(5,4,17) 104.3265 -DE/DX = 0.0 ! ! A18 A(8,4,17) 110.3841 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.1358 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.5909 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.2338 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,10) 119.1182 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.7454 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.4292 -DE/DX = 0.0 ! ! A26 A(3,11,13) 123.6929 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.8765 -DE/DX = 0.0 ! ! A28 A(2,14,15) 123.5851 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.4164 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(4,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(4,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(1,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.2705 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -125.2993 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9453 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 4.485 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -62.6885 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 117.7418 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -52.3276 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 129.3176 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.1604 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.1944 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 62.776 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -115.5788 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 63.5585 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -52.9816 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) -175.6716 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -6.2329 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 173.0528 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 173.3201 -DE/DX = 0.0 ! ! D19 D(14,2,3,11) -7.3942 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 179.446 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -0.6043 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -0.0629 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 179.8868 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -45.2133 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -174.5343 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 66.0233 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) 135.4819 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) 6.1609 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) -113.2815 -DE/DX = 0.0 ! ! D30 D(2,3,11,12) 0.1162 -DE/DX = 0.0 ! ! D31 D(2,3,11,13) 179.6625 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 179.3344 -DE/DX = 0.0 ! ! D33 D(4,3,11,13) -1.1194 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 50.6873 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -131.4792 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) -179.8557 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) -2.0222 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) -59.729 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) 118.1045 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) -173.4138 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) -58.4869 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) -57.1788 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) 57.7481 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) 64.9288 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) 179.8558 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -0.0943 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 178.1348 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -177.7654 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) 0.4638 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) -3.9228 -DE/DX = 0.0 ! ! D51 D(18,17,19,1) 106.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493740 -1.424043 -0.208485 2 6 0 -1.590647 -0.357353 -0.215208 3 6 0 -1.101383 0.944925 0.305362 4 6 0 0.301023 0.861675 0.849907 5 6 0 0.474002 -0.344738 1.713832 6 6 0 0.074247 -1.513106 1.185432 7 1 0 -0.793168 -2.393209 -0.654266 8 1 0 0.646436 1.795806 1.327741 9 1 0 0.936236 -0.224055 2.686663 10 1 0 0.153485 -2.480026 1.659818 11 6 0 -1.799933 2.083521 0.291436 12 1 0 -2.802333 2.162241 -0.104841 13 1 0 -1.427506 3.019557 0.680126 14 6 0 -2.829520 -0.609076 -0.637627 15 1 0 -3.621273 0.127750 -0.642523 16 1 0 -3.146783 -1.572686 -1.012156 17 16 0 1.329262 0.489554 -0.680400 18 8 0 2.686900 0.235084 -0.219034 19 8 0 0.535377 -0.948310 -1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530058 0.000000 3 C 2.499055 1.485362 0.000000 4 C 2.641278 2.489762 1.506719 0.000000 5 C 2.407640 2.825621 2.475653 1.493895 0.000000 6 C 1.507828 2.463621 2.863310 2.409064 1.343166 7 H 1.107998 2.230124 3.486979 3.748875 3.377846 8 H 3.745320 3.467179 2.196390 1.104643 2.181910 9 H 3.444805 3.850164 3.344996 2.226202 1.083800 10 H 2.241552 3.326178 3.890955 3.441612 2.159885 11 C 3.776117 2.501670 1.335877 2.493754 3.618070 12 H 4.266354 2.797985 2.131515 3.497689 4.508535 13 H 4.626784 3.497393 2.133285 2.770034 4.000346 14 C 2.510817 1.332895 2.508108 3.765125 4.063557 15 H 3.518225 2.131047 2.813557 4.260328 4.748361 16 H 2.776080 2.129253 3.501126 4.613108 4.695632 17 S 2.684752 3.075634 2.662165 1.880849 2.675792 18 O 3.587378 4.318380 3.889724 2.688431 2.994842 19 O 1.446599 2.380004 2.873666 2.675868 2.885289 6 7 8 9 10 6 C 0.000000 7 H 2.216185 0.000000 8 H 3.361034 4.852696 0.000000 9 H 2.158326 4.342565 2.451630 0.000000 10 H 1.079933 2.501734 4.316946 2.599330 0.000000 11 C 4.153011 4.684980 2.672345 4.306813 5.149201 12 H 4.842282 5.009066 3.752408 5.240591 5.779406 13 H 4.801628 5.610795 2.493633 4.487147 5.805579 14 C 3.545797 2.707423 4.661373 5.037863 4.204406 15 H 4.437419 3.788607 4.987754 5.654921 5.133232 16 H 3.899741 2.518104 5.586624 5.671958 4.342175 17 S 3.011152 3.579904 2.491020 3.464220 3.959479 18 O 3.443057 4.382719 2.998643 3.423259 4.161742 19 O 2.405548 2.014371 3.670183 3.882879 3.185438 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 H 1.079790 1.800364 0.000000 14 C 3.028743 2.822198 4.107200 0.000000 15 H 2.831006 2.258079 3.863232 1.081577 0.000000 16 H 4.108674 3.858957 5.187333 1.081421 1.803677 17 S 3.643769 4.494355 3.981422 4.301661 4.963882 18 O 4.879443 5.818818 5.048774 5.596313 6.323283 19 O 4.074452 4.671195 4.773943 3.414364 4.318719 16 17 18 19 16 H 0.000000 17 S 4.939421 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735926 1.696953 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401732 -1.457390 -0.055166 2 6 0 -1.526445 -0.428296 -0.185798 3 6 0 -1.070680 0.939923 0.169951 4 6 0 0.334553 0.960016 0.713198 5 6 0 0.541118 -0.127377 1.716508 6 6 0 0.171277 -1.361355 1.336230 7 1 0 -0.676372 -2.481054 -0.378191 8 1 0 0.656153 1.954013 1.072057 9 1 0 1.002004 0.122777 2.664996 10 1 0 0.277005 -2.260962 1.924265 11 6 0 -1.799089 2.049832 0.021330 12 1 0 -2.804032 2.053679 -0.376304 13 1 0 -1.450719 3.035571 0.291334 14 6 0 -2.759103 -0.761646 -0.567949 15 1 0 -3.570051 -0.051705 -0.658256 16 1 0 -3.051572 -1.771588 -0.820834 17 16 0 1.369111 0.431232 -0.765879 18 8 0 2.733944 0.270150 -0.284134 19 8 0 0.612608 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C 0.161631 2 C -0.047431 3 C 0.090303 4 C -0.422855 5 C -0.062008 6 C -0.269315 7 H 0.149294 8 H 0.181509 9 H 0.154399 10 H 0.169317 11 C -0.384550 12 H 0.165137 13 H 0.161806 14 C -0.320848 15 H 0.159421 16 H 0.158994 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310925 2 C -0.047431 3 C 0.090303 4 C -0.241346 5 C 0.092391 6 C -0.099998 11 C -0.057606 14 C -0.002433 17 S 1.187507 18 O -0.659602 19 O -0.572709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264853812D+02 E-N=-6.304227923445D+02 KE=-3.450288742446D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RPM6|ZDO|C8H8O2S1|TP1414|21-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||altern ate diels alder endo product PM6||0,1|C,-0.4937399096,-1.4240430963,-0 .2084848692|C,-1.5906473103,-0.3573532239,-0.2152079896|C,-1.101382888 1,0.9449246575,0.3053623001|C,0.3010226353,0.8616754723,0.8499073297|C ,0.4740023187,-0.3447381995,1.7138324811|C,0.0742472463,-1.513105968,1 .185431599|H,-0.7931679292,-2.3932091012,-0.6542657213|H,0.6464356524, 1.795806248,1.3277413066|H,0.9362362417,-0.2240548177,2.6866626599|H,0 .1534853521,-2.4800264072,1.6598177588|C,-1.7999327953,2.0835205224,0. 2914359119|H,-2.8023325023,2.1622414358,-0.1048410024|H,-1.4275063679, 3.0195570234,0.6801257889|C,-2.8295201421,-0.6090759914,-0.6376273171| H,-3.6212725346,0.1277496329,-0.6425230216|H,-3.1467832316,-1.57268609 1,-1.0121558884|S,1.3292619062,0.489553712,-0.6804001602|O,2.686899814 7,0.2350840128,-0.219033683|O,0.5353774435,-0.9483098212,-1.1069524831 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.722e-009|RMS F=8.353e-006|Dipole=-1.4275657,0.4469933,0.2616195|PG=C01 [X(C8H8O2S1) ]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 14:39:04 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo product PM6.chk" -------------------------------------- alternate diels alder endo product PM6 -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4937399096,-1.4240430963,-0.2084848692 C,0,-1.5906473103,-0.3573532239,-0.2152079896 C,0,-1.1013828881,0.9449246575,0.3053623001 C,0,0.3010226353,0.8616754723,0.8499073297 C,0,0.4740023187,-0.3447381995,1.7138324811 C,0,0.0742472463,-1.513105968,1.185431599 H,0,-0.7931679292,-2.3932091012,-0.6542657213 H,0,0.6464356524,1.795806248,1.3277413066 H,0,0.9362362417,-0.2240548177,2.6866626599 H,0,0.1534853521,-2.4800264072,1.6598177588 C,0,-1.7999327953,2.0835205224,0.2914359119 H,0,-2.8023325023,2.1622414358,-0.1048410024 H,0,-1.4275063679,3.0195570234,0.6801257889 C,0,-2.8295201421,-0.6090759914,-0.6376273171 H,0,-3.6212725346,0.1277496329,-0.6425230216 H,0,-3.1467832316,-1.572686091,-1.0121558884 S,0,1.3292619062,0.489553712,-0.6804001602 O,0,2.6868998147,0.2350840128,-0.219033683 O,0,0.5353774435,-0.9483098212,-1.1069524831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.108 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4854 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3329 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5067 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4939 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1046 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.8808 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3432 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.3786 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.475 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 106.1416 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.9652 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 109.0027 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 103.2986 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9343 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 122.4163 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 125.6478 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 124.8457 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 122.5186 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.1862 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 113.6192 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 103.0451 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.3623 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 104.3265 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 110.3841 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.1358 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.5909 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 125.2338 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 119.1182 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.7454 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 123.4292 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 123.6929 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 123.5851 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(4,17,19) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(1,19,17) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 54.2705 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -125.2993 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9453 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 4.485 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -62.6885 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 117.7418 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -52.3276 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 129.3176 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 178.1604 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.1944 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 62.776 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -115.5788 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 63.5585 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -52.9816 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) -175.6716 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -6.2329 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 173.0528 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 173.3201 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,11) -7.3942 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,15) 179.446 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,16) -0.6043 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) -0.0629 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 179.8868 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -45.2133 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) -174.5343 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 66.0233 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,5) 135.4819 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) 6.1609 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,17) -113.2815 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,12) 0.1162 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,13) 179.6625 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) 179.3344 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,13) -1.1194 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 50.6873 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) -131.4792 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) -179.8557 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) -2.0222 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) -59.729 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,9) 118.1045 calculate D2E/DX2 analytically ! ! D40 D(3,4,17,18) -173.4138 calculate D2E/DX2 analytically ! ! D41 D(3,4,17,19) -58.4869 calculate D2E/DX2 analytically ! ! D42 D(5,4,17,18) -57.1788 calculate D2E/DX2 analytically ! ! D43 D(5,4,17,19) 57.7481 calculate D2E/DX2 analytically ! ! D44 D(8,4,17,18) 64.9288 calculate D2E/DX2 analytically ! ! D45 D(8,4,17,19) 179.8558 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -0.0943 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 178.1348 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,1) -177.7654 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,10) 0.4638 calculate D2E/DX2 analytically ! ! D50 D(4,17,19,1) -3.9228 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,1) 106.9621 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493740 -1.424043 -0.208485 2 6 0 -1.590647 -0.357353 -0.215208 3 6 0 -1.101383 0.944925 0.305362 4 6 0 0.301023 0.861675 0.849907 5 6 0 0.474002 -0.344738 1.713832 6 6 0 0.074247 -1.513106 1.185432 7 1 0 -0.793168 -2.393209 -0.654266 8 1 0 0.646436 1.795806 1.327741 9 1 0 0.936236 -0.224055 2.686663 10 1 0 0.153485 -2.480026 1.659818 11 6 0 -1.799933 2.083521 0.291436 12 1 0 -2.802333 2.162241 -0.104841 13 1 0 -1.427506 3.019557 0.680126 14 6 0 -2.829520 -0.609076 -0.637627 15 1 0 -3.621273 0.127750 -0.642523 16 1 0 -3.146783 -1.572686 -1.012156 17 16 0 1.329262 0.489554 -0.680400 18 8 0 2.686900 0.235084 -0.219034 19 8 0 0.535377 -0.948310 -1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530058 0.000000 3 C 2.499055 1.485362 0.000000 4 C 2.641278 2.489762 1.506719 0.000000 5 C 2.407640 2.825621 2.475653 1.493895 0.000000 6 C 1.507828 2.463621 2.863310 2.409064 1.343166 7 H 1.107998 2.230124 3.486979 3.748875 3.377846 8 H 3.745320 3.467179 2.196390 1.104643 2.181910 9 H 3.444805 3.850164 3.344996 2.226202 1.083800 10 H 2.241552 3.326178 3.890955 3.441612 2.159885 11 C 3.776117 2.501670 1.335877 2.493754 3.618070 12 H 4.266354 2.797985 2.131515 3.497689 4.508535 13 H 4.626784 3.497393 2.133285 2.770034 4.000346 14 C 2.510817 1.332895 2.508108 3.765125 4.063557 15 H 3.518225 2.131047 2.813557 4.260328 4.748361 16 H 2.776080 2.129253 3.501126 4.613108 4.695632 17 S 2.684752 3.075634 2.662165 1.880849 2.675792 18 O 3.587378 4.318380 3.889724 2.688431 2.994842 19 O 1.446599 2.380004 2.873666 2.675868 2.885289 6 7 8 9 10 6 C 0.000000 7 H 2.216185 0.000000 8 H 3.361034 4.852696 0.000000 9 H 2.158326 4.342565 2.451630 0.000000 10 H 1.079933 2.501734 4.316946 2.599330 0.000000 11 C 4.153011 4.684980 2.672345 4.306813 5.149201 12 H 4.842282 5.009066 3.752408 5.240591 5.779406 13 H 4.801628 5.610795 2.493633 4.487147 5.805579 14 C 3.545797 2.707423 4.661373 5.037863 4.204406 15 H 4.437419 3.788607 4.987754 5.654921 5.133232 16 H 3.899741 2.518104 5.586624 5.671958 4.342175 17 S 3.011152 3.579904 2.491020 3.464220 3.959479 18 O 3.443057 4.382719 2.998643 3.423259 4.161742 19 O 2.405548 2.014371 3.670183 3.882879 3.185438 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 H 1.079790 1.800364 0.000000 14 C 3.028743 2.822198 4.107200 0.000000 15 H 2.831006 2.258079 3.863232 1.081577 0.000000 16 H 4.108674 3.858957 5.187333 1.081421 1.803677 17 S 3.643769 4.494355 3.981422 4.301661 4.963882 18 O 4.879443 5.818818 5.048774 5.596313 6.323283 19 O 4.074452 4.671195 4.773943 3.414364 4.318719 16 17 18 19 16 H 0.000000 17 S 4.939421 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735926 1.696953 2.611105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401732 -1.457390 -0.055166 2 6 0 -1.526445 -0.428296 -0.185798 3 6 0 -1.070680 0.939923 0.169951 4 6 0 0.334553 0.960016 0.713198 5 6 0 0.541118 -0.127377 1.716508 6 6 0 0.171277 -1.361355 1.336230 7 1 0 -0.676372 -2.481054 -0.378191 8 1 0 0.656153 1.954013 1.072057 9 1 0 1.002004 0.122777 2.664996 10 1 0 0.277005 -2.260962 1.924265 11 6 0 -1.799089 2.049832 0.021330 12 1 0 -2.804032 2.053679 -0.376304 13 1 0 -1.450719 3.035571 0.291334 14 6 0 -2.759103 -0.761646 -0.567949 15 1 0 -3.570051 -0.051705 -0.658256 16 1 0 -3.051572 -1.771588 -0.820834 17 16 0 1.369111 0.431232 -0.765879 18 8 0 2.733944 0.270150 -0.284134 19 8 0 0.612608 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264853812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\alternate diels alder endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880980366E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C 0.161631 2 C -0.047431 3 C 0.090303 4 C -0.422855 5 C -0.062008 6 C -0.269315 7 H 0.149294 8 H 0.181509 9 H 0.154399 10 H 0.169317 11 C -0.384550 12 H 0.165137 13 H 0.161806 14 C -0.320848 15 H 0.159421 16 H 0.158994 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310925 2 C -0.047431 3 C 0.090303 4 C -0.241346 5 C 0.092391 6 C -0.099998 11 C -0.057606 14 C -0.002433 17 S 1.187507 18 O -0.659602 19 O -0.572709 APT charges: 1 1 C 0.368123 2 C -0.057781 3 C 0.227688 4 C -0.587319 5 C 0.005143 6 C -0.387701 7 H 0.105456 8 H 0.174033 9 H 0.172483 10 H 0.204253 11 C -0.514757 12 H 0.186285 13 H 0.210540 14 C -0.411255 15 H 0.174688 16 H 0.206537 17 S 1.476253 18 O -0.775104 19 O -0.777550 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473579 2 C -0.057781 3 C 0.227688 4 C -0.413285 5 C 0.177626 6 C -0.183448 11 C -0.117933 14 C -0.030031 17 S 1.476253 18 O -0.775104 19 O -0.777550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264853812D+02 E-N=-6.304227923018D+02 KE=-3.450288742388D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 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 --- -0.6221 -0.2303 -0.1785 0.6644 0.9584 1.2858 Low frequencies --- 61.5195 114.7516 173.0966 Diagonal vibrational polarizability: 21.1069535 26.0208738 22.2791503 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.5195 114.7516 173.0966 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.09 0.03 0.06 -0.05 0.03 0.00 0.10 2 6 0.03 0.02 -0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 3 6 -0.01 0.01 0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 4 6 0.02 0.02 -0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 5 6 0.03 0.07 0.02 0.03 0.16 -0.10 0.13 0.01 0.06 6 6 -0.02 0.06 0.09 0.09 0.13 -0.07 0.20 0.00 0.03 7 1 -0.03 -0.02 0.16 0.07 0.03 0.00 0.06 -0.01 0.12 8 1 0.05 0.03 -0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 9 1 0.04 0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 10 1 -0.04 0.09 0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 11 6 -0.09 -0.01 0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 12 1 -0.13 -0.02 0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 13 1 -0.11 -0.03 0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 14 6 0.10 0.06 -0.30 -0.02 -0.08 0.06 0.10 -0.02 -0.21 15 1 0.13 0.08 -0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 16 1 0.13 0.07 -0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 17 16 -0.03 -0.05 -0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 18 8 0.00 0.02 -0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 19 8 0.02 -0.10 0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 4 5 6 A A A Frequencies -- 217.1311 288.5257 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 -0.01 0.01 0.03 2 6 -0.04 0.00 0.07 0.18 0.08 -0.10 -0.04 -0.01 0.02 3 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 -0.02 -0.01 4 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 0.03 -0.03 -0.04 5 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 -0.06 0.02 0.03 6 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 -0.08 0.02 0.05 7 1 -0.13 -0.03 0.10 0.01 0.00 -0.02 0.04 0.00 0.03 8 1 0.05 -0.02 -0.10 0.08 0.01 0.03 0.05 -0.03 -0.06 9 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 -0.15 0.06 0.07 10 1 0.36 -0.05 -0.10 0.13 -0.01 -0.10 -0.20 0.04 0.10 11 6 0.06 0.03 -0.05 0.12 0.19 0.07 0.19 0.11 0.08 12 1 0.06 0.07 -0.04 0.15 0.35 -0.01 0.16 0.34 0.16 13 1 0.13 0.03 -0.12 0.20 0.11 0.26 0.41 0.03 0.10 14 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 0.04 -0.25 -0.04 15 1 0.04 0.17 -0.15 0.06 -0.16 0.22 -0.09 -0.42 -0.16 16 1 -0.09 0.13 -0.13 0.23 -0.10 0.16 0.27 -0.33 0.01 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 0.02 -0.01 -0.03 18 8 -0.11 0.29 0.34 -0.29 -0.11 0.15 0.01 0.05 0.02 19 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 -0.12 0.09 -0.07 7 8 9 A A A Frequencies -- 349.0633 362.3153 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 2 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 3 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 4 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 5 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 6 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 7 1 -0.09 0.05 -0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 9 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 10 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 11 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 12 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 13 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 14 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 15 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 16 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 17 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 19 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 10 11 12 A A A Frequencies -- 445.7069 470.3732 529.7506 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 2 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 3 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 4 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 5 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 6 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 7 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 8 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 12 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 13 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 14 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 15 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 16 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 19 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 13 14 15 A A A Frequencies -- 560.0041 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 2 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 3 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 4 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 5 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 6 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 8 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 9 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 10 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 11 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 12 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 13 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 14 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 15 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 16 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 17 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 18 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 16 17 18 A A A Frequencies -- 629.4943 699.5865 752.8089 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 2 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 3 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 4 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 5 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 6 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 7 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 8 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 10 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 11 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 13 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 14 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 15 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 16 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3334 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3632 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 2 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 3 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 4 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 5 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 6 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 10 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 11 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 12 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 13 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 14 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 15 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 16 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 22 23 24 A A A Frequencies -- 930.1073 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 2 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 4 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 5 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 6 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 7 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 8 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 10 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 11 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 12 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 13 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 14 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 15 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 16 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 25 26 27 A A A Frequencies -- 1027.2301 1030.3092 1041.7787 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1030 35.1285 108.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 2 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 3 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 4 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 5 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 7 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.06 -0.03 0.11 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 9 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 10 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 11 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 12 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 13 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 14 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 15 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.10 -0.63 16 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4482 1076.7641 1086.2638 Red. masses -- 1.7458 4.2549 1.6085 Frc consts -- 1.1764 2.9066 1.1182 IR Inten -- 36.4398 180.4173 53.6674 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 2 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 3 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 4 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 5 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 6 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 7 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 9 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 10 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 11 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 12 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 13 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 14 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 15 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 16 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 19 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4253 1146.6066 1192.4120 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1236 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 2 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 3 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 4 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 5 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 11 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 13 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 16 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 34 35 36 A A A Frequencies -- 1198.2814 1230.0017 1262.9243 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0858 8.1102 42.6327 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 2 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 3 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 4 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 5 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 6 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 7 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 12 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 13 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 16 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2798 1313.6127 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9218 7.3908 18.6839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 2 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 3 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 4 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 5 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 6 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 7 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 9 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 10 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 11 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 12 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 13 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 14 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 15 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 16 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1956 1734.3111 1790.8076 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4847 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 2 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 3 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 4 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 5 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 8 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 10 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 11 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 12 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 13 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 14 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 15 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 16 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9757 2706.3466 2719.9506 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 2 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 12 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 13 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 16 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4581 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1015 70.6771 107.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 10 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 11 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 12 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 13 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 14 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 15 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 16 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3576 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5659 176.4930 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 9 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 11 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 12 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 13 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 14 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 15 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 16 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810461841.480592089.15272 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138766D-45 -45.857718 -105.591297 Total V=0 0.100061D+17 16.000266 36.841973 Vib (Bot) 0.221756D-59 -59.654124 -137.358696 Vib (Bot) 1 0.335610D+01 0.525835 1.210780 Vib (Bot) 2 0.178299D+01 0.251148 0.578290 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912077D+00 -0.039969 -0.092031 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203860 5.074575 Vib (V=0) 1 0.389314D+01 0.590300 1.359217 Vib (V=0) 2 0.235177D+01 0.371394 0.855167 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018862 0.000011453 0.000011736 2 6 0.000001546 -0.000003718 -0.000004710 3 6 -0.000000478 -0.000004652 -0.000005977 4 6 -0.000003568 -0.000006531 0.000028188 5 6 -0.000005714 0.000017667 -0.000012693 6 6 0.000010223 -0.000009733 -0.000004540 7 1 -0.000001456 -0.000000637 -0.000002676 8 1 0.000000450 -0.000000561 -0.000002506 9 1 0.000003222 -0.000002470 0.000002369 10 1 -0.000000700 0.000002410 -0.000000753 11 6 -0.000006193 0.000001789 0.000004978 12 1 0.000000913 0.000001177 -0.000002378 13 1 0.000001411 0.000001910 -0.000000726 14 6 0.000006134 0.000001870 -0.000003694 15 1 0.000000249 -0.000000731 0.000001829 16 1 -0.000000798 -0.000000896 0.000003292 17 16 0.000019340 -0.000014770 -0.000003536 18 8 -0.000022690 0.000004415 -0.000007209 19 8 0.000016970 0.000002008 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028188 RMS 0.000008353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024208 RMS 0.000003822 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007108 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R2 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R3 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R4 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R6 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R7 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R10 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R11 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R12 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R13 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A2 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A3 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A4 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A5 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A6 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A7 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A8 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A9 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A12 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A13 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A14 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A15 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A16 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A17 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A18 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A19 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A20 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A21 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A22 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A23 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A24 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A26 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D2 -2.18688 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D3 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D4 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D5 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D6 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D7 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D8 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D9 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D10 -0.00339 0.00000 0.00000 0.00004 0.00004 -0.00335 D11 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D12 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D13 1.10930 0.00000 0.00000 -0.00015 -0.00015 1.10916 D14 -0.92470 0.00000 0.00000 -0.00021 -0.00021 -0.92492 D15 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D16 -0.10879 0.00000 0.00000 0.00000 0.00000 -0.10879 D17 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D18 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D19 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D20 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D21 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D22 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D23 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D24 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D25 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D26 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D27 2.36461 0.00000 0.00000 0.00008 0.00008 2.36468 D28 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D29 -1.97714 0.00000 0.00000 0.00000 0.00000 -1.97713 D30 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D31 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D32 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D33 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D34 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D35 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D36 -3.13907 0.00000 0.00000 0.00007 0.00007 -3.13901 D37 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D38 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D39 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D40 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D41 -1.02079 0.00000 0.00000 -0.00012 -0.00012 -1.02091 D42 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D43 1.00789 0.00000 0.00000 -0.00010 -0.00010 1.00780 D44 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D45 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D46 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D47 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D48 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D49 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.124643D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.108 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4466 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5067 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4939 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1046 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8808 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3432 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0798 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.3786 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.475 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.1416 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.9652 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.0027 -DE/DX = 0.0 ! ! A6 A(7,1,19) 103.2986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9343 -DE/DX = 0.0 ! ! A8 A(1,2,14) 122.4163 -DE/DX = 0.0 ! ! A9 A(3,2,14) 125.6478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,11) 124.8457 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.5186 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1862 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.6192 -DE/DX = 0.0 ! ! A15 A(3,4,17) 103.0451 -DE/DX = 0.0 ! ! A16 A(5,4,8) 113.3623 -DE/DX = 0.0 ! ! A17 A(5,4,17) 104.3265 -DE/DX = 0.0 ! ! A18 A(8,4,17) 110.3841 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.1358 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.5909 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.2338 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,10) 119.1182 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.7454 -DE/DX = 0.0 ! ! A25 A(3,11,12) 123.4292 -DE/DX = 0.0 ! ! A26 A(3,11,13) 123.6929 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.8765 -DE/DX = 0.0 ! ! A28 A(2,14,15) 123.5851 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.4164 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(4,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(4,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(1,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.2705 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -125.2993 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -175.9453 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 4.485 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -62.6885 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 117.7418 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -52.3276 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 129.3176 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 178.1604 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.1944 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 62.776 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -115.5788 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 63.5585 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -52.9816 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) -175.6716 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -6.2329 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 173.0528 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 173.3201 -DE/DX = 0.0 ! ! D19 D(14,2,3,11) -7.3942 -DE/DX = 0.0 ! ! D20 D(1,2,14,15) 179.446 -DE/DX = 0.0 ! ! D21 D(1,2,14,16) -0.6043 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -0.0629 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 179.8868 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -45.2133 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) -174.5343 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 66.0233 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) 135.4819 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) 6.1609 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) -113.2815 -DE/DX = 0.0 ! ! D30 D(2,3,11,12) 0.1162 -DE/DX = 0.0 ! ! D31 D(2,3,11,13) 179.6625 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) 179.3344 -DE/DX = 0.0 ! ! D33 D(4,3,11,13) -1.1194 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 50.6873 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) -131.4792 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) -179.8557 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) -2.0222 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) -59.729 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) 118.1045 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) -173.4138 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) -58.4869 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) -57.1788 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) 57.7481 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) 64.9288 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) 179.8558 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -0.0943 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 178.1348 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) -177.7654 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) 0.4638 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) -3.9228 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 14:39:08 2017.